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 5hbi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI ILMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 V N 0.838 120.762 119.914 0.016 0.000 2.307 3 V HA -0.075 4.046 4.120 0.002 0.000 0.245 3 V C 2.066 178.171 176.094 0.019 0.000 1.045 3 V CA 2.277 64.573 62.300 -0.007 0.000 1.024 3 V CB -1.275 30.541 31.823 -0.012 0.000 0.651 3 V HN 0.846 nan 8.190 nan 0.000 0.449 4 Y N 1.513 121.777 120.300 -0.059 0.000 2.207 4 Y HA -0.258 4.293 4.550 0.002 0.000 0.287 4 Y C 2.346 178.214 175.900 -0.053 0.000 1.156 4 Y CA 1.952 60.020 58.100 -0.055 0.000 1.182 4 Y CB -0.308 38.126 38.460 -0.043 0.000 0.979 4 Y HN 0.331 nan 8.280 nan 0.000 0.521 5 D N -0.121 120.301 120.400 0.038 0.000 2.104 5 D HA -0.203 4.438 4.640 0.002 0.000 0.194 5 D C 2.317 178.551 176.300 -0.110 0.000 0.994 5 D CA 1.615 55.592 54.000 -0.039 0.000 0.830 5 D CB -0.712 40.090 40.800 0.003 0.000 0.959 5 D HN 0.448 nan 8.370 nan 0.000 0.452 6 A N 0.925 123.690 122.820 -0.092 0.000 1.933 6 A HA -0.057 4.265 4.320 0.002 0.000 0.218 6 A C 2.272 179.762 177.584 -0.156 0.000 1.175 6 A CA 2.309 54.282 52.037 -0.107 0.000 0.628 6 A CB -0.674 18.270 19.000 -0.093 0.000 0.814 6 A HN 0.248 nan 8.150 nan 0.000 0.444 7 A N -0.033 122.666 122.820 -0.202 0.000 1.841 7 A HA 0.198 4.519 4.320 0.002 0.000 0.214 7 A C 2.525 179.938 177.584 -0.284 0.000 1.195 7 A CA 2.063 53.950 52.037 -0.249 0.000 0.611 7 A CB -1.272 17.559 19.000 -0.280 0.000 0.835 7 A HN 1.186 nan 8.150 nan 0.000 0.443 8 A N 0.068 122.646 122.820 -0.403 0.000 2.084 8 A HA -0.211 4.110 4.320 0.002 0.000 0.221 8 A C 2.016 179.477 177.584 -0.205 0.000 1.161 8 A CA 2.052 53.875 52.037 -0.358 0.000 0.653 8 A CB -0.628 18.105 19.000 -0.445 0.000 0.802 8 A HN 0.803 nan 8.150 nan 0.000 0.457 9 Q N -0.397 119.302 119.800 -0.169 0.000 2.451 9 Q HA 0.270 4.611 4.340 0.002 0.000 0.206 9 Q C 0.243 176.173 176.000 -0.117 0.000 0.947 9 Q CA 0.213 55.945 55.803 -0.120 0.000 0.937 9 Q CB -0.642 28.039 28.738 -0.094 0.000 1.025 9 Q HN 0.529 nan 8.270 nan 0.000 0.511 10 L N 3.427 124.568 121.223 -0.137 0.000 2.597 10 L HA 0.133 4.474 4.340 0.002 0.000 0.271 10 L C 0.340 177.141 176.870 -0.115 0.000 1.157 10 L CA -0.189 54.571 54.840 -0.133 0.000 0.928 10 L CB -0.095 41.869 42.059 -0.158 0.000 1.216 10 L HN 0.285 nan 8.230 nan 0.000 0.481 11 T N -0.175 114.321 114.554 -0.098 0.000 2.788 11 T HA 0.375 4.726 4.350 0.002 0.000 0.280 11 T C 1.328 175.982 174.700 -0.076 0.000 0.984 11 T CA -0.238 61.814 62.100 -0.080 0.000 0.972 11 T CB 1.561 70.388 68.868 -0.068 0.000 1.039 11 T HN 0.559 nan 8.240 nan 0.000 0.530 12 A N 1.077 123.861 122.820 -0.059 0.000 1.908 12 A HA -0.161 4.160 4.320 0.002 0.000 0.218 12 A C 2.146 179.701 177.584 -0.049 0.000 1.181 12 A CA 1.961 53.968 52.037 -0.049 0.000 0.627 12 A CB -1.132 17.848 19.000 -0.035 0.000 0.818 12 A HN 1.023 nan 8.150 nan 0.000 0.445 13 D N -0.284 120.085 120.400 -0.052 0.000 2.144 13 D HA -0.104 4.537 4.640 0.002 0.000 0.200 13 D C 1.852 178.106 176.300 -0.078 0.000 0.978 13 D CA 1.585 55.552 54.000 -0.055 0.000 0.833 13 D CB -0.606 40.160 40.800 -0.056 0.000 0.961 13 D HN 0.258 nan 8.370 nan 0.000 0.470 14 V N 1.291 121.148 119.914 -0.095 0.000 2.295 14 V HA -0.226 3.895 4.120 0.002 0.000 0.246 14 V C 2.658 178.670 176.094 -0.137 0.000 1.049 14 V CA 1.767 63.992 62.300 -0.125 0.000 1.024 14 V CB -0.500 31.245 31.823 -0.130 0.000 0.648 14 V HN 0.170 nan 8.190 nan 0.000 0.447 15 K N 0.051 120.381 120.400 -0.117 0.000 2.097 15 K HA -0.244 4.077 4.320 0.002 0.000 0.206 15 K C 2.232 178.790 176.600 -0.069 0.000 1.049 15 K CA 1.556 57.775 56.287 -0.113 0.000 0.933 15 K CB -0.214 32.233 32.500 -0.089 0.000 0.717 15 K HN 0.229 nan 8.250 nan 0.000 0.442 16 K N 1.759 122.137 120.400 -0.037 0.000 2.032 16 K HA -0.173 4.148 4.320 0.002 0.000 0.209 16 K C 1.486 178.117 176.600 0.053 0.000 1.048 16 K CA 1.940 58.234 56.287 0.012 0.000 0.927 16 K CB -0.254 32.254 32.500 0.014 0.000 0.712 16 K HN 0.029 nan 8.250 nan 0.000 0.441 17 D N 0.191 120.604 120.400 0.020 0.000 2.144 17 D HA -0.134 4.507 4.640 0.002 0.000 0.199 17 D C 1.967 178.363 176.300 0.160 0.000 0.984 17 D CA 1.103 55.168 54.000 0.109 0.000 0.834 17 D CB -0.108 40.609 40.800 -0.138 0.000 0.955 17 D HN 0.218 nan 8.370 nan 0.000 0.465 18 L N 0.357 121.543 121.223 -0.062 0.000 2.017 18 L HA -0.133 4.208 4.340 0.002 0.000 0.208 18 L C 2.648 179.542 176.870 0.040 0.000 1.073 18 L CA 1.180 55.895 54.840 -0.209 0.000 0.745 18 L CB -0.238 41.534 42.059 -0.479 0.000 0.894 18 L HN -0.068 nan 8.230 nan 0.000 0.432 19 R N -0.169 120.359 120.500 0.048 0.000 2.081 19 R HA -0.153 4.188 4.340 0.002 0.000 0.235 19 R C 1.951 178.352 176.300 0.168 0.000 1.131 19 R CA 1.553 57.731 56.100 0.130 0.000 0.960 19 R CB -0.382 29.967 30.300 0.081 0.000 0.856 19 R HN 0.363 nan 8.270 nan 0.000 0.436 20 D N 0.084 120.576 120.400 0.153 0.000 2.097 20 D HA -0.118 4.523 4.640 0.002 0.000 0.197 20 D C 2.067 178.373 176.300 0.010 0.000 0.984 20 D CA 1.865 55.955 54.000 0.150 0.000 0.826 20 D CB -0.275 40.677 40.800 0.252 0.000 0.973 20 D HN 0.205 nan 8.370 nan 0.000 0.460 21 S N -0.367 115.246 115.700 -0.146 0.000 2.402 21 S HA -0.144 4.328 4.470 0.002 0.000 0.229 21 S C 2.004 176.466 174.600 -0.229 0.000 1.021 21 S CA 0.339 58.086 58.200 -0.755 0.000 0.974 21 S CB -0.885 61.953 63.200 -0.603 0.000 0.800 21 S HN 0.496 nan 8.310 nan 0.000 0.484 22 W N 2.844 124.139 121.300 -0.008 0.000 2.402 22 W HA 0.002 4.663 4.660 0.000 0.000 0.286 22 W C 1.582 178.092 176.519 -0.014 0.000 1.221 22 W CA 0.923 58.305 57.345 0.063 0.000 1.257 22 W CB -0.089 29.473 29.460 0.169 0.000 1.120 22 W HN 0.327 nan 8.180 nan 0.000 0.551 23 K N -0.029 120.357 120.400 -0.024 0.000 2.160 23 K HA -0.196 4.125 4.320 0.002 0.000 0.206 23 K C 1.672 178.167 176.600 -0.174 0.000 1.047 23 K CA 1.670 57.901 56.287 -0.092 0.000 0.930 23 K CB -0.303 32.206 32.500 0.014 0.000 0.720 23 K HN 0.134 nan 8.250 nan 0.000 0.450 24 V N 1.409 121.230 119.914 -0.155 0.000 2.490 24 V HA -0.116 4.005 4.120 0.002 0.000 0.238 24 V C 2.128 178.069 176.094 -0.256 0.000 1.056 24 V CA 1.110 63.343 62.300 -0.112 0.000 1.075 24 V CB -0.303 31.602 31.823 0.138 0.000 0.746 24 V HN 0.290 nan 8.190 nan 0.000 0.479 25 I N -0.063 120.304 120.570 -0.338 0.000 2.614 25 I HA 0.053 4.224 4.170 0.002 0.000 0.258 25 I C 2.065 177.746 176.117 -0.726 0.000 1.189 25 I CA 1.777 62.833 61.300 -0.406 0.000 1.462 25 I CB -0.853 36.943 38.000 -0.339 0.000 1.092 25 I HN 0.246 nan 8.210 nan 0.000 0.442 26 G N 1.163 109.194 108.800 -1.282 0.000 2.813 26 G HA2 -0.102 3.859 3.960 0.002 0.000 0.209 26 G HA3 -0.102 3.859 3.960 0.002 0.000 0.209 26 G C 1.634 176.041 174.900 -0.823 0.000 1.150 26 G CA 0.615 44.640 45.100 -1.792 0.000 0.785 26 G HN 0.579 nan 8.290 nan 0.000 0.535 27 S N -0.736 114.645 115.700 -0.532 0.000 2.522 27 S HA 0.033 4.504 4.470 0.002 0.000 0.227 27 S C 0.577 175.038 174.600 -0.231 0.000 0.986 27 S CA 0.560 58.579 58.200 -0.303 0.000 0.929 27 S CB 0.323 63.397 63.200 -0.209 0.000 0.769 27 S HN 0.163 nan 8.310 nan 0.000 0.529 28 D N 0.752 120.998 120.400 -0.257 0.000 2.400 28 D HA 0.360 5.001 4.640 0.002 0.000 0.272 28 D C 0.585 176.768 176.300 -0.195 0.000 1.220 28 D CA -0.419 53.475 54.000 -0.176 0.000 0.897 28 D CB 0.741 41.460 40.800 -0.135 0.000 1.134 28 D HN 0.046 nan 8.370 nan 0.000 0.507 29 K N 1.304 121.588 120.400 -0.194 0.000 2.025 29 K HA -0.134 4.188 4.320 0.002 0.000 0.207 29 K C 1.763 178.305 176.600 -0.097 0.000 1.049 29 K CA 0.806 56.984 56.287 -0.182 0.000 0.933 29 K CB 0.305 32.677 32.500 -0.214 0.000 0.714 29 K HN 0.205 nan 8.250 nan 0.000 0.438 30 K N 0.611 120.981 120.400 -0.051 0.000 2.009 30 K HA -0.150 4.171 4.320 0.002 0.000 0.210 30 K C 2.196 178.769 176.600 -0.045 0.000 1.049 30 K CA 1.792 58.064 56.287 -0.025 0.000 0.929 30 K CB -0.339 32.159 32.500 -0.005 0.000 0.714 30 K HN 0.216 nan 8.250 nan 0.000 0.440 31 G N 0.775 109.538 108.800 -0.061 0.000 2.404 31 G HA2 -0.232 3.729 3.960 0.002 0.000 0.215 31 G HA3 -0.232 3.729 3.960 0.002 0.000 0.215 31 G C 1.336 176.186 174.900 -0.083 0.000 1.174 31 G CA 0.739 45.801 45.100 -0.064 0.000 0.780 31 G HN 0.299 nan 8.290 nan 0.000 0.537 32 N N 1.044 119.677 118.700 -0.113 0.000 2.270 32 N HA -0.046 4.695 4.740 0.002 0.000 0.181 32 N C 2.345 177.779 175.510 -0.127 0.000 1.016 32 N CA 1.120 54.090 53.050 -0.134 0.000 0.870 32 N CB -0.599 37.778 38.487 -0.183 0.000 0.979 32 N HN 0.305 nan 8.380 nan 0.000 0.431 33 G N 0.876 109.610 108.800 -0.110 0.000 2.421 33 G HA2 -0.167 3.795 3.960 0.002 0.000 0.216 33 G HA3 -0.167 3.795 3.960 0.002 0.000 0.216 33 G C 1.686 176.531 174.900 -0.091 0.000 1.171 33 G CA 0.673 45.714 45.100 -0.098 0.000 0.775 33 G HN 0.175 nan 8.290 nan 0.000 0.543 34 V N 1.553 121.428 119.914 -0.065 0.000 2.427 34 V HA -0.105 4.016 4.120 0.002 0.000 0.248 34 V C 3.318 179.361 176.094 -0.085 0.000 1.051 34 V CA 1.903 64.172 62.300 -0.052 0.000 1.048 34 V CB -0.757 31.053 31.823 -0.023 0.000 0.666 34 V HN 0.476 nan 8.190 nan 0.000 0.456 35 A N -0.393 122.372 122.820 -0.091 0.000 1.908 35 A HA -0.181 4.141 4.320 0.002 0.000 0.218 35 A C 2.255 179.755 177.584 -0.141 0.000 1.181 35 A CA 1.786 53.763 52.037 -0.101 0.000 0.627 35 A CB -0.529 18.414 19.000 -0.095 0.000 0.818 35 A HN 0.480 nan 8.150 nan 0.000 0.445 36 L N -1.212 119.914 121.223 -0.162 0.000 2.012 36 L HA -0.234 4.107 4.340 0.002 0.000 0.210 36 L C 2.869 179.567 176.870 -0.287 0.000 1.073 36 L CA 1.435 56.153 54.840 -0.202 0.000 0.748 36 L CB -0.384 41.558 42.059 -0.194 0.000 0.891 36 L HN 0.363 nan 8.230 nan 0.000 0.431 37 M N -0.672 118.737 119.600 -0.319 0.000 2.099 37 M HA -0.139 4.343 4.480 0.002 0.000 0.262 37 M C 2.550 178.398 176.300 -0.755 0.000 1.067 37 M CA 2.306 57.251 55.300 -0.592 0.000 1.124 37 M CB -1.620 30.741 32.600 -0.398 0.000 1.353 37 M HN 0.419 nan 8.290 nan 0.000 0.410 38 T N -2.619 111.740 114.554 -0.325 0.000 2.788 38 T HA -0.100 4.252 4.350 0.002 0.000 0.268 38 T C 1.764 176.373 174.700 -0.152 0.000 1.044 38 T CA 1.944 63.961 62.100 -0.139 0.000 1.139 38 T CB -0.935 67.915 68.868 -0.030 0.000 0.867 38 T HN 0.289 nan 8.240 nan 0.000 0.454 39 T N 2.125 116.570 114.554 -0.180 0.000 2.821 39 T HA 0.082 4.433 4.350 0.002 0.000 0.267 39 T C 1.766 176.370 174.700 -0.160 0.000 1.046 39 T CA 0.983 63.004 62.100 -0.132 0.000 1.139 39 T CB -0.483 68.312 68.868 -0.121 0.000 0.871 39 T HN 0.219 nan 8.240 nan 0.000 0.454 40 L N 0.766 121.807 121.223 -0.304 0.000 2.017 40 L HA -0.011 4.330 4.340 0.002 0.000 0.208 40 L C 1.808 178.596 176.870 -0.136 0.000 1.073 40 L CA 1.833 56.503 54.840 -0.283 0.000 0.745 40 L CB -0.830 40.948 42.059 -0.469 0.000 0.894 40 L HN 0.144 nan 8.230 nan 0.000 0.432 41 F N -0.178 119.734 119.950 -0.063 0.000 2.234 41 F HA 0.012 4.539 4.527 0.001 0.000 0.299 41 F C 2.502 178.288 175.800 -0.024 0.000 1.087 41 F CA 0.626 58.600 58.000 -0.043 0.000 1.340 41 F CB -1.703 37.254 39.000 -0.072 0.000 1.031 41 F HN 0.197 nan 8.300 nan 0.000 0.500 42 A N -0.135 122.760 122.820 0.125 0.000 1.897 42 A HA -0.107 4.214 4.320 0.002 0.000 0.215 42 A C 1.802 179.416 177.584 0.050 0.000 1.181 42 A CA 1.828 53.907 52.037 0.071 0.000 0.620 42 A CB -0.557 18.461 19.000 0.030 0.000 0.821 42 A HN 0.224 nan 8.150 nan 0.000 0.443 43 D N -0.738 119.682 120.400 0.034 0.000 2.327 43 D HA 0.056 4.697 4.640 0.002 0.000 0.205 43 D C -0.302 176.025 176.300 0.046 0.000 0.989 43 D CA 0.569 54.585 54.000 0.027 0.000 0.873 43 D CB -0.106 40.697 40.800 0.005 0.000 0.955 43 D HN 0.437 nan 8.370 nan 0.000 0.515 44 N N 0.404 119.147 118.700 0.072 0.000 2.791 44 N HA 0.135 4.876 4.740 0.002 0.000 0.265 44 N C 0.371 175.967 175.510 0.143 0.000 1.580 44 N CA -0.066 53.043 53.050 0.099 0.000 0.809 44 N CB 1.223 39.774 38.487 0.106 0.000 1.178 44 N HN -0.208 nan 8.380 nan 0.000 0.499 45 Q N 0.539 120.403 119.800 0.106 0.000 2.291 45 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 45 Q C 1.777 177.820 176.000 0.072 0.000 0.976 45 Q CA 0.998 56.857 55.803 0.093 0.000 0.875 45 Q CB 0.067 28.835 28.738 0.049 0.000 0.927 45 Q HN 0.560 nan 8.270 nan 0.000 0.450 46 E N 0.306 120.547 120.200 0.068 0.000 2.401 46 E HA -0.160 4.191 4.350 0.002 0.000 0.199 46 E C 1.272 177.887 176.600 0.026 0.000 1.023 46 E CA 1.639 58.056 56.400 0.029 0.000 0.859 46 E CB -0.386 29.338 29.700 0.040 0.000 0.780 46 E HN 0.476 nan 8.360 nan 0.000 0.523 47 T N -1.637 113.024 114.554 0.178 0.000 3.081 47 T HA 0.178 4.529 4.350 0.002 0.000 0.255 47 T C 2.094 177.005 174.700 0.353 0.000 1.113 47 T CA 0.070 62.385 62.100 0.358 0.000 1.082 47 T CB -0.407 68.799 68.868 0.563 0.000 0.939 47 T HN 0.106 nan 8.240 nan 0.000 0.506 48 I N 2.019 122.679 120.570 0.149 0.000 2.208 48 I HA -0.086 4.085 4.170 0.002 0.000 0.245 48 I C 2.981 179.087 176.117 -0.019 0.000 1.097 48 I CA 1.454 62.724 61.300 -0.049 0.000 1.363 48 I CB -0.869 37.027 38.000 -0.173 0.000 1.051 48 I HN 0.444 nan 8.210 nan 0.000 0.413 49 G N 0.144 108.881 108.800 -0.105 0.000 2.475 49 G HA2 -0.282 3.679 3.960 0.002 0.000 0.220 49 G HA3 -0.282 3.679 3.960 0.002 0.000 0.220 49 G C 1.386 176.214 174.900 -0.120 0.000 1.125 49 G CA 0.691 45.698 45.100 -0.156 0.000 0.755 49 G HN 0.303 nan 8.290 nan 0.000 0.565 50 Y N -0.428 119.869 120.300 -0.006 0.000 2.403 50 Y HA 0.099 4.649 4.550 0.001 0.000 0.291 50 Y C 1.416 177.097 175.900 -0.365 0.000 1.143 50 Y CA 0.073 58.052 58.100 -0.202 0.000 1.257 50 Y CB -0.320 37.938 38.460 -0.336 0.000 0.984 50 Y HN 0.216 nan 8.280 nan 0.000 0.550 51 F N -0.594 119.413 119.950 0.095 0.000 2.837 51 F HA 0.239 4.767 4.527 0.003 0.000 0.298 51 F C 1.447 177.209 175.800 -0.063 0.000 1.161 51 F CA -0.474 57.528 58.000 0.003 0.000 1.353 51 F CB -0.125 38.862 39.000 -0.021 0.000 0.951 51 F HN -0.167 nan 8.300 nan 0.000 0.508 52 K N 0.282 120.716 120.400 0.057 0.000 2.281 52 K HA -0.170 4.151 4.320 0.002 0.000 0.203 52 K C 2.281 178.894 176.600 0.021 0.000 1.046 52 K CA 0.714 57.010 56.287 0.015 0.000 0.938 52 K CB -0.022 32.474 32.500 -0.007 0.000 0.737 52 K HN 0.300 nan 8.250 nan 0.000 0.458 53 R N 1.165 121.684 120.500 0.033 0.000 2.152 53 R HA -0.069 4.272 4.340 0.002 0.000 0.232 53 R C 1.755 178.081 176.300 0.043 0.000 1.117 53 R CA 0.882 57.002 56.100 0.034 0.000 0.981 53 R CB -0.052 30.270 30.300 0.036 0.000 0.870 53 R HN 0.172 nan 8.270 nan 0.000 0.451 54 L N 0.087 121.345 121.223 0.059 0.000 2.610 54 L HA 0.129 4.471 4.340 0.002 0.000 0.232 54 L C 1.378 178.260 176.870 0.020 0.000 1.149 54 L CA 0.421 55.292 54.840 0.051 0.000 0.872 54 L CB -0.538 41.558 42.059 0.062 0.000 0.992 54 L HN 0.510 nan 8.230 nan 0.000 0.447 55 G N 0.793 109.595 108.800 0.004 0.000 2.512 55 G HA2 -0.332 3.630 3.960 0.002 0.000 0.254 55 G HA3 -0.332 3.630 3.960 0.002 0.000 0.254 55 G C -0.306 174.571 174.900 -0.039 0.000 1.199 55 G CA 0.050 45.143 45.100 -0.012 0.000 0.941 55 G HN 0.289 nan 8.290 nan 0.000 0.569 56 D N 1.343 121.722 120.400 -0.036 0.000 2.374 56 D HA 0.388 5.029 4.640 0.002 0.000 0.240 56 D C 1.884 178.149 176.300 -0.058 0.000 1.229 56 D CA 0.440 54.407 54.000 -0.054 0.000 0.895 56 D CB 0.862 41.642 40.800 -0.034 0.000 1.046 56 D HN 1.062 nan 8.370 nan 0.000 0.498 57 V N 1.926 121.768 119.914 -0.121 0.000 3.217 57 V HA -0.084 4.038 4.120 0.002 0.000 0.264 57 V C 1.839 177.915 176.094 -0.030 0.000 1.135 57 V CA 1.267 63.502 62.300 -0.107 0.000 1.142 57 V CB -0.811 30.775 31.823 -0.395 0.000 0.754 57 V HN 0.493 nan 8.190 nan 0.000 0.484 58 S N -0.385 115.288 115.700 -0.044 0.000 2.515 58 S HA -0.117 4.355 4.470 0.002 0.000 0.231 58 S C 1.774 176.379 174.600 0.008 0.000 0.987 58 S CA 0.689 58.886 58.200 -0.004 0.000 0.936 58 S CB -0.474 62.716 63.200 -0.017 0.000 0.766 58 S HN 0.605 nan 8.310 nan 0.000 0.528 59 Q N 1.234 121.036 119.800 0.004 0.000 2.436 59 Q HA 0.183 4.524 4.340 0.002 0.000 0.209 59 Q C 1.783 177.794 176.000 0.019 0.000 0.965 59 Q CA 0.729 56.538 55.803 0.009 0.000 0.910 59 Q CB -1.062 27.680 28.738 0.007 0.000 0.980 59 Q HN 0.716 nan 8.270 nan 0.000 0.491 60 G N 1.458 110.279 108.800 0.034 0.000 2.622 60 G HA2 -0.453 3.508 3.960 0.002 0.000 0.307 60 G HA3 -0.453 3.508 3.960 0.002 0.000 0.307 60 G C 0.831 175.750 174.900 0.032 0.000 1.226 60 G CA 0.735 45.857 45.100 0.038 0.000 0.997 60 G HN 0.389 nan 8.290 nan 0.000 0.551 61 M N 1.610 121.222 119.600 0.020 0.000 2.358 61 M HA 0.298 4.779 4.480 0.002 0.000 0.264 61 M C 2.661 178.972 176.300 0.019 0.000 1.064 61 M CA 2.606 57.916 55.300 0.018 0.000 1.093 61 M CB -0.608 31.997 32.600 0.007 0.000 1.401 61 M HN 1.155 nan 8.290 nan 0.000 0.440 62 A N -0.251 122.579 122.820 0.017 0.000 2.066 62 A HA -0.042 4.279 4.320 0.002 0.000 0.218 62 A C 1.218 178.814 177.584 0.020 0.000 1.157 62 A CA 0.754 52.800 52.037 0.015 0.000 0.670 62 A CB -0.829 18.177 19.000 0.011 0.000 0.804 62 A HN 0.560 nan 8.150 nan 0.000 0.453 63 N N 1.386 120.101 118.700 0.025 0.000 2.402 63 N HA 0.003 4.744 4.740 0.002 0.000 0.252 63 N C 0.360 175.893 175.510 0.040 0.000 1.118 63 N CA 0.329 53.397 53.050 0.029 0.000 0.945 63 N CB 0.587 39.093 38.487 0.031 0.000 1.147 63 N HN 0.436 nan 8.380 nan 0.000 0.495 64 D N 4.320 124.742 120.400 0.036 0.000 2.133 64 D HA -0.242 4.399 4.640 0.002 0.000 0.195 64 D C 0.782 177.118 176.300 0.060 0.000 0.997 64 D CA 1.576 55.602 54.000 0.043 0.000 0.840 64 D CB 0.081 40.902 40.800 0.035 0.000 0.947 64 D HN 0.509 nan 8.370 nan 0.000 0.452 65 K N -0.405 120.032 120.400 0.063 0.000 2.103 65 K HA -0.033 4.288 4.320 0.002 0.000 0.204 65 K C 2.276 178.948 176.600 0.120 0.000 1.052 65 K CA 0.435 56.773 56.287 0.085 0.000 0.945 65 K CB -0.160 32.383 32.500 0.071 0.000 0.722 65 K HN 0.119 nan 8.250 nan 0.000 0.443 66 L N 1.626 122.910 121.223 0.102 0.000 2.056 66 L HA -0.100 4.241 4.340 0.002 0.000 0.207 66 L C 2.406 179.360 176.870 0.140 0.000 1.078 66 L CA 1.544 56.463 54.840 0.131 0.000 0.749 66 L CB -0.368 41.753 42.059 0.103 0.000 0.901 66 L HN 0.002 nan 8.230 nan 0.000 0.433 67 R N -0.756 119.801 120.500 0.095 0.000 2.073 67 R HA -0.114 4.227 4.340 0.002 0.000 0.234 67 R C 2.186 178.539 176.300 0.089 0.000 1.134 67 R CA 1.398 57.544 56.100 0.076 0.000 0.952 67 R CB -0.784 29.547 30.300 0.053 0.000 0.850 67 R HN 0.547 nan 8.270 nan 0.000 0.433 68 G N -0.668 108.192 108.800 0.100 0.000 2.418 68 G HA2 -0.353 3.608 3.960 0.002 0.000 0.217 68 G HA3 -0.353 3.608 3.960 0.002 0.000 0.217 68 G C 1.240 176.215 174.900 0.126 0.000 1.158 68 G CA 1.354 46.514 45.100 0.101 0.000 0.771 68 G HN 0.525 nan 8.290 nan 0.000 0.545 69 H N 0.908 120.029 119.070 0.084 0.000 2.321 69 H HA -0.030 4.526 4.556 0.001 0.000 0.300 69 H C 2.734 178.112 175.328 0.083 0.000 1.087 69 H CA 2.083 58.193 56.048 0.103 0.000 1.319 69 H CB -0.119 29.724 29.762 0.135 0.000 1.379 69 H HN 0.287 nan 8.280 nan 0.000 0.501 70 S N -0.072 115.654 115.700 0.044 0.000 2.368 70 S HA -0.114 4.357 4.470 0.002 0.000 0.225 70 S C 2.276 176.848 174.600 -0.047 0.000 1.030 70 S CA 1.355 59.532 58.200 -0.039 0.000 0.999 70 S CB -0.218 62.997 63.200 0.024 0.000 0.844 70 S HN 0.404 nan 8.310 nan 0.000 0.459 71 I N 1.186 121.772 120.570 0.027 0.000 2.179 71 I HA -0.170 4.001 4.170 0.002 0.000 0.242 71 I C 2.007 178.238 176.117 0.190 0.000 1.088 71 I CA 1.241 62.605 61.300 0.105 0.000 1.357 71 I CB -0.370 37.718 38.000 0.147 0.000 1.051 71 I HN 0.236 nan 8.210 nan 0.000 0.409 72 I N 0.398 121.035 120.570 0.111 0.000 2.361 72 I HA -0.294 3.878 4.170 0.002 0.000 0.251 72 I C 2.520 178.641 176.117 0.007 0.000 1.133 72 I CA 1.198 62.568 61.300 0.116 0.000 1.413 72 I CB -0.191 37.841 38.000 0.052 0.000 1.073 72 I HN 0.267 nan 8.210 nan 0.000 0.424 73 L N 0.063 121.192 121.223 -0.156 0.000 2.046 73 L HA -0.236 4.105 4.340 0.002 0.000 0.208 73 L C 2.543 179.309 176.870 -0.174 0.000 1.077 73 L CA 1.420 56.125 54.840 -0.225 0.000 0.747 73 L CB -0.121 41.768 42.059 -0.282 0.000 0.896 73 L HN 0.175 nan 8.230 nan 0.000 0.432 74 M N -1.383 118.164 119.600 -0.088 0.000 2.229 74 M HA -0.202 4.279 4.480 0.002 0.000 0.264 74 M C 2.189 178.421 176.300 -0.114 0.000 1.063 74 M CA 1.642 56.920 55.300 -0.037 0.000 1.114 74 M CB -1.181 31.379 32.600 -0.066 0.000 1.387 74 M HN 0.286 nan 8.290 nan 0.000 0.420 75 Y N 0.196 120.489 120.300 -0.011 0.000 2.373 75 Y HA -0.018 4.534 4.550 0.003 0.000 0.293 75 Y C 2.498 178.307 175.900 -0.152 0.000 1.129 75 Y CA 1.137 59.230 58.100 -0.012 0.000 1.226 75 Y CB -0.724 37.746 38.460 0.018 0.000 1.000 75 Y HN 0.261 nan 8.280 nan 0.000 0.549 76 A N 0.053 122.733 122.820 -0.233 0.000 1.898 76 A HA -0.136 4.185 4.320 0.002 0.000 0.216 76 A C 2.168 179.158 177.584 -0.991 0.000 1.181 76 A CA 1.412 53.012 52.037 -0.729 0.000 0.620 76 A CB -0.961 17.270 19.000 -1.281 0.000 0.819 76 A HN 0.454 nan 8.150 nan 0.000 0.442 77 L N -1.019 119.762 121.223 -0.735 0.000 2.093 77 L HA -0.217 4.124 4.340 0.002 0.000 0.208 77 L C 2.832 179.238 176.870 -0.773 0.000 1.085 77 L CA 1.618 56.022 54.840 -0.726 0.000 0.755 77 L CB -0.524 41.203 42.059 -0.553 0.000 0.904 77 L HN 0.489 nan 8.230 nan 0.000 0.435 78 Q N 0.871 120.343 119.800 -0.546 0.000 2.061 78 Q HA -0.260 4.082 4.340 0.002 0.000 0.204 78 Q C 2.001 177.908 176.000 -0.155 0.000 0.984 78 Q CA 2.062 57.705 55.803 -0.267 0.000 0.846 78 Q CB -0.314 28.478 28.738 0.089 0.000 0.902 78 Q HN 0.344 nan 8.270 nan 0.000 0.421 79 N N -0.629 118.011 118.700 -0.100 0.000 2.069 79 N HA -0.155 4.587 4.740 0.002 0.000 0.191 79 N C 1.402 176.983 175.510 0.119 0.000 1.031 79 N CA 1.524 54.599 53.050 0.041 0.000 0.852 79 N CB -0.374 38.178 38.487 0.107 0.000 1.018 79 N HN 0.253 nan 8.380 nan 0.000 0.423 80 F N 1.299 121.203 119.950 -0.076 0.000 2.095 80 F HA -0.101 4.426 4.527 0.001 0.000 0.298 80 F C 2.362 178.052 175.800 -0.184 0.000 1.104 80 F CA 0.381 58.314 58.000 -0.112 0.000 1.232 80 F CB -0.946 37.965 39.000 -0.149 0.000 0.987 80 F HN 0.044 nan 8.300 nan 0.000 0.475 81 I N 0.229 120.736 120.570 -0.104 0.000 2.226 81 I HA -0.247 3.925 4.170 0.002 0.000 0.245 81 I C 1.907 177.981 176.117 -0.072 0.000 1.100 81 I CA 1.439 62.621 61.300 -0.196 0.000 1.374 81 I CB -1.261 36.471 38.000 -0.447 0.000 1.057 81 I HN 0.095 nan 8.210 nan 0.000 0.413 82 D N 0.448 120.834 120.400 -0.022 0.000 2.264 82 D HA -0.135 4.506 4.640 0.002 0.000 0.208 82 D C 1.838 178.157 176.300 0.031 0.000 0.966 82 D CA 0.776 54.792 54.000 0.027 0.000 0.864 82 D CB -0.053 40.782 40.800 0.059 0.000 0.933 82 D HN 0.356 nan 8.370 nan 0.000 0.499 83 Q N -0.037 119.786 119.800 0.039 0.000 2.320 83 Q HA 0.175 4.517 4.340 0.002 0.000 0.201 83 Q C 2.204 178.200 176.000 -0.007 0.000 0.910 83 Q CA -0.158 55.665 55.803 0.034 0.000 0.946 83 Q CB 0.156 28.934 28.738 0.067 0.000 1.062 83 Q HN 0.373 nan 8.270 nan 0.000 0.503 84 L N 0.588 121.790 121.223 -0.034 0.000 2.129 84 L HA -0.210 4.131 4.340 0.002 0.000 0.212 84 L C 1.092 177.925 176.870 -0.063 0.000 1.087 84 L CA 1.272 56.070 54.840 -0.071 0.000 0.757 84 L CB -0.179 41.826 42.059 -0.091 0.000 0.896 84 L HN 0.156 nan 8.230 nan 0.000 0.434 85 D N -0.824 119.554 120.400 -0.036 0.000 2.340 85 D HA -0.021 4.620 4.640 0.002 0.000 0.220 85 D C 0.496 176.784 176.300 -0.021 0.000 1.039 85 D CA 0.432 54.413 54.000 -0.031 0.000 0.866 85 D CB 0.043 40.833 40.800 -0.016 0.000 0.913 85 D HN 0.154 nan 8.370 nan 0.000 0.523 86 N N 0.692 119.384 118.700 -0.013 0.000 2.682 86 N HA 0.155 4.896 4.740 0.002 0.000 0.252 86 N C -2.157 173.356 175.510 0.006 0.000 1.081 86 N CA -1.898 51.156 53.050 0.006 0.000 0.844 86 N CB 1.977 40.477 38.487 0.022 0.000 1.167 86 N HN -0.290 nan 8.380 nan 0.000 0.523 87 P HA -0.128 nan 4.420 nan 0.000 0.217 87 P C 0.588 177.954 177.300 0.109 0.000 1.151 87 P CA 1.202 64.274 63.100 -0.047 0.000 0.849 87 P CB 0.469 32.022 31.700 -0.245 0.000 0.787 88 D N -0.983 119.527 120.400 0.183 0.000 2.144 88 D HA -0.127 4.514 4.640 0.002 0.000 0.200 88 D C 1.349 177.698 176.300 0.082 0.000 0.978 88 D CA 1.084 55.179 54.000 0.159 0.000 0.833 88 D CB -0.391 40.470 40.800 0.102 0.000 0.961 88 D HN 0.204 nan 8.370 nan 0.000 0.470 89 D N 0.583 121.019 120.400 0.060 0.000 2.123 89 D HA -0.087 4.554 4.640 0.002 0.000 0.200 89 D C 2.200 178.532 176.300 0.052 0.000 0.976 89 D CA 0.167 54.196 54.000 0.049 0.000 0.831 89 D CB -0.277 40.550 40.800 0.045 0.000 0.974 89 D HN 0.116 nan 8.370 nan 0.000 0.469 90 L N 0.771 122.014 121.223 0.032 0.000 2.017 90 L HA -0.142 4.199 4.340 0.002 0.000 0.208 90 L C 2.208 179.070 176.870 -0.014 0.000 1.073 90 L CA 1.341 56.183 54.840 0.003 0.000 0.745 90 L CB -0.468 41.550 42.059 -0.069 0.000 0.894 90 L HN -0.138 nan 8.230 nan 0.000 0.432 91 V N -0.219 119.699 119.914 0.007 0.000 2.295 91 V HA -0.358 3.763 4.120 0.002 0.000 0.246 91 V C 2.861 178.968 176.094 0.021 0.000 1.049 91 V CA 1.783 64.093 62.300 0.016 0.000 1.024 91 V CB -1.008 30.875 31.823 0.100 0.000 0.648 91 V HN 0.869 nan 8.190 nan 0.000 0.447 92 C N 0.464 119.783 119.300 0.031 0.000 2.432 92 C HA -0.012 4.449 4.460 0.002 0.000 0.280 92 C C 2.608 177.611 174.990 0.021 0.000 1.353 92 C CA 0.614 59.642 59.018 0.017 0.000 1.766 92 C CB -1.539 26.207 27.740 0.010 0.000 1.924 92 C HN 0.495 nan 8.230 nan 0.000 0.509 93 V N 0.067 120.023 119.914 0.070 0.000 2.488 93 V HA -0.003 4.118 4.120 0.002 0.000 0.246 93 V C 2.426 178.674 176.094 0.255 0.000 1.046 93 V CA 1.828 64.207 62.300 0.130 0.000 1.053 93 V CB -1.368 30.625 31.823 0.284 0.000 0.679 93 V HN 0.391 nan 8.190 nan 0.000 0.458 94 V N 0.997 121.019 119.914 0.180 0.000 2.295 94 V HA -0.254 3.867 4.120 0.002 0.000 0.246 94 V C 2.840 178.996 176.094 0.102 0.000 1.049 94 V CA 2.648 65.010 62.300 0.103 0.000 1.024 94 V CB -0.771 30.948 31.823 -0.175 0.000 0.648 94 V HN 0.620 nan 8.190 nan 0.000 0.447 95 E N -0.429 119.791 120.200 0.033 0.000 2.160 95 E HA -0.245 4.107 4.350 0.002 0.000 0.195 95 E C 2.320 178.930 176.600 0.017 0.000 0.991 95 E CA 0.966 57.374 56.400 0.013 0.000 0.810 95 E CB -0.144 29.553 29.700 -0.005 0.000 0.742 95 E HN 0.350 nan 8.360 nan 0.000 0.466 96 K N 0.648 121.035 120.400 -0.023 0.000 2.025 96 K HA -0.120 4.201 4.320 0.002 0.000 0.207 96 K C 1.875 178.444 176.600 -0.052 0.000 1.049 96 K CA 1.140 57.362 56.287 -0.108 0.000 0.933 96 K CB -0.223 32.117 32.500 -0.267 0.000 0.714 96 K HN 0.058 nan 8.250 nan 0.000 0.438 97 F N 1.196 121.244 119.950 0.164 0.000 2.234 97 F HA -0.068 4.461 4.527 0.003 0.000 0.299 97 F C 2.430 178.396 175.800 0.278 0.000 1.087 97 F CA 0.940 59.089 58.000 0.249 0.000 1.340 97 F CB -0.851 38.364 39.000 0.358 0.000 1.031 97 F HN 0.101 nan 8.300 nan 0.000 0.500 98 A N -0.089 122.900 122.820 0.282 0.000 1.902 98 A HA -0.143 4.178 4.320 0.002 0.000 0.217 98 A C 2.418 180.085 177.584 0.138 0.000 1.181 98 A CA 1.922 54.032 52.037 0.121 0.000 0.623 98 A CB -1.236 17.760 19.000 -0.005 0.000 0.818 98 A HN 0.164 nan 8.150 nan 0.000 0.443 99 V N 0.787 120.758 119.914 0.095 0.000 2.332 99 V HA -0.333 3.788 4.120 0.002 0.000 0.248 99 V C 2.151 178.278 176.094 0.055 0.000 1.055 99 V CA 2.390 64.721 62.300 0.052 0.000 1.038 99 V CB -1.255 30.578 31.823 0.018 0.000 0.651 99 V HN 0.669 nan 8.190 nan 0.000 0.450 100 N N -0.730 118.021 118.700 0.084 0.000 2.205 100 N HA -0.187 4.554 4.740 0.002 0.000 0.186 100 N C 1.703 177.116 175.510 -0.162 0.000 1.015 100 N CA 1.581 54.622 53.050 -0.014 0.000 0.862 100 N CB -0.207 38.290 38.487 0.018 0.000 0.986 100 N HN 0.652 nan 8.380 nan 0.000 0.429 101 H N -0.550 118.574 119.070 0.090 0.000 2.451 101 H HA 0.232 4.789 4.556 0.002 0.000 0.294 101 H C 1.790 177.119 175.328 0.001 0.000 1.028 101 H CA 0.427 56.513 56.048 0.062 0.000 1.349 101 H CB 0.185 30.015 29.762 0.112 0.000 1.444 101 H HN 0.096 nan 8.280 nan 0.000 0.538 102 I N 0.687 121.313 120.570 0.093 0.000 2.208 102 I HA -0.278 3.893 4.170 0.002 0.000 0.245 102 I C 2.310 178.432 176.117 0.009 0.000 1.097 102 I CA 1.814 63.135 61.300 0.035 0.000 1.363 102 I CB -0.327 37.687 38.000 0.023 0.000 1.051 102 I HN 0.441 nan 8.210 nan 0.000 0.413 103 T N -1.470 113.083 114.554 -0.002 0.000 2.881 103 T HA -0.160 4.191 4.350 0.002 0.000 0.270 103 T C 1.803 176.486 174.700 -0.028 0.000 1.068 103 T CA 0.919 63.011 62.100 -0.014 0.000 1.131 103 T CB -0.277 68.581 68.868 -0.017 0.000 0.871 103 T HN 0.116 nan 8.240 nan 0.000 0.479 104 R N 0.904 121.372 120.500 -0.054 0.000 2.320 104 R HA 0.292 4.633 4.340 0.002 0.000 0.211 104 R C 0.330 176.573 176.300 -0.095 0.000 0.931 104 R CA -0.146 55.902 56.100 -0.087 0.000 1.071 104 R CB -0.257 29.946 30.300 -0.163 0.000 1.025 104 R HN 0.244 nan 8.270 nan 0.000 0.495 105 K N 0.584 120.956 120.400 -0.047 0.000 3.096 105 K HA -0.168 4.153 4.320 0.002 0.000 0.266 105 K C -0.689 175.869 176.600 -0.070 0.000 1.043 105 K CA 0.600 56.870 56.287 -0.029 0.000 0.758 105 K CB -1.285 31.221 32.500 0.009 0.000 1.260 105 K HN 0.144 nan 8.250 nan 0.000 0.481 106 I N 1.689 122.222 120.570 -0.061 0.000 2.312 106 I HA 0.047 4.218 4.170 0.002 0.000 0.291 106 I C 1.458 177.599 176.117 0.039 0.000 1.031 106 I CA -0.195 61.081 61.300 -0.040 0.000 1.293 106 I CB 0.965 39.016 38.000 0.085 0.000 1.403 106 I HN 0.174 nan 8.210 nan 0.000 0.484 107 S N 4.885 120.612 115.700 0.045 0.000 2.614 107 S HA 0.445 4.916 4.470 0.002 0.000 0.265 107 S C 1.357 176.001 174.600 0.073 0.000 1.303 107 S CA -0.087 58.144 58.200 0.052 0.000 1.000 107 S CB 1.435 64.669 63.200 0.058 0.000 0.935 107 S HN 0.686 nan 8.310 nan 0.000 0.551 108 A N 1.615 124.460 122.820 0.042 0.000 1.908 108 A HA 0.063 4.384 4.320 0.002 0.000 0.218 108 A C 2.406 180.052 177.584 0.104 0.000 1.181 108 A CA 2.013 54.078 52.037 0.047 0.000 0.627 108 A CB -1.742 17.266 19.000 0.013 0.000 0.818 108 A HN 1.349 nan 8.150 nan 0.000 0.445 109 A N -0.309 122.563 122.820 0.086 0.000 1.902 109 A HA -0.187 4.134 4.320 0.002 0.000 0.217 109 A C 1.931 179.585 177.584 0.116 0.000 1.181 109 A CA 1.713 53.805 52.037 0.092 0.000 0.623 109 A CB -0.549 18.495 19.000 0.074 0.000 0.818 109 A HN 0.650 nan 8.150 nan 0.000 0.443 110 E N -1.601 118.676 120.200 0.129 0.000 2.106 110 E HA -0.140 4.211 4.350 0.002 0.000 0.192 110 E C 1.724 178.421 176.600 0.162 0.000 0.984 110 E CA 1.060 57.546 56.400 0.143 0.000 0.806 110 E CB -0.241 29.541 29.700 0.136 0.000 0.750 110 E HN 0.679 nan 8.360 nan 0.000 0.458 111 F N 1.151 121.111 119.950 0.017 0.000 2.171 111 F HA -0.073 4.456 4.527 0.004 0.000 0.300 111 F C 2.194 178.000 175.800 0.011 0.000 1.090 111 F CA 1.554 59.550 58.000 -0.007 0.000 1.293 111 F CB -0.315 38.650 39.000 -0.058 0.000 1.013 111 F HN -0.023 nan 8.300 nan 0.000 0.486 112 G N -0.144 108.776 108.800 0.200 0.000 2.498 112 G HA2 -0.260 3.701 3.960 0.002 0.000 0.219 112 G HA3 -0.260 3.701 3.960 0.002 0.000 0.219 112 G C 1.631 176.555 174.900 0.039 0.000 1.119 112 G CA 0.532 45.701 45.100 0.115 0.000 0.766 112 G HN 0.334 nan 8.290 nan 0.000 0.552 113 K N -0.516 119.900 120.400 0.027 0.000 2.360 113 K HA 0.008 4.330 4.320 0.002 0.000 0.201 113 K C 2.008 178.582 176.600 -0.043 0.000 1.046 113 K CA 0.286 56.581 56.287 0.013 0.000 0.945 113 K CB -0.068 32.462 32.500 0.049 0.000 0.750 113 K HN 0.329 nan 8.250 nan 0.000 0.464 114 I N 1.879 122.379 120.570 -0.116 0.000 2.830 114 I HA -0.194 3.977 4.170 0.002 0.000 0.263 114 I C 1.277 177.337 176.117 -0.095 0.000 1.230 114 I CA 1.029 62.233 61.300 -0.159 0.000 1.480 114 I CB -0.210 37.606 38.000 -0.307 0.000 1.095 114 I HN 0.132 nan 8.210 nan 0.000 0.455 115 N N 0.784 119.461 118.700 -0.038 0.000 2.223 115 N HA -0.113 4.628 4.740 0.002 0.000 0.185 115 N C 1.880 177.384 175.510 -0.010 0.000 1.016 115 N CA 1.360 54.412 53.050 0.004 0.000 0.863 115 N CB -0.623 37.888 38.487 0.040 0.000 0.983 115 N HN 0.527 nan 8.380 nan 0.000 0.429 116 G N 1.874 110.663 108.800 -0.019 0.000 2.453 116 G HA2 -0.149 3.813 3.960 0.002 0.000 0.215 116 G HA3 -0.149 3.813 3.960 0.002 0.000 0.215 116 G C -0.711 174.161 174.900 -0.046 0.000 1.201 116 G CA 0.477 45.565 45.100 -0.020 0.000 0.784 116 G HN 0.315 nan 8.290 nan 0.000 0.545 117 P HA -0.101 nan 4.420 nan 0.000 0.215 117 P C 1.947 179.173 177.300 -0.124 0.000 1.157 117 P CA 0.906 63.939 63.100 -0.111 0.000 0.874 117 P CB -0.075 31.534 31.700 -0.152 0.000 0.790 118 I N -0.686 119.804 120.570 -0.135 0.000 2.179 118 I HA -0.277 3.895 4.170 0.002 0.000 0.242 118 I C 2.493 178.527 176.117 -0.139 0.000 1.088 118 I CA 1.534 62.719 61.300 -0.192 0.000 1.357 118 I CB -0.479 37.407 38.000 -0.189 0.000 1.051 118 I HN -0.041 nan 8.210 nan 0.000 0.409 119 K N 1.472 121.840 120.400 -0.054 0.000 2.032 119 K HA -0.228 4.094 4.320 0.002 0.000 0.209 119 K C 2.125 178.717 176.600 -0.014 0.000 1.048 119 K CA 1.632 57.917 56.287 -0.003 0.000 0.927 119 K CB 0.025 32.539 32.500 0.023 0.000 0.712 119 K HN 0.211 nan 8.250 nan 0.000 0.441 120 K N 0.054 120.433 120.400 -0.035 0.000 2.057 120 K HA -0.088 4.233 4.320 0.002 0.000 0.206 120 K C 2.031 178.602 176.600 -0.049 0.000 1.050 120 K CA 1.320 57.586 56.287 -0.035 0.000 0.935 120 K CB -0.006 32.468 32.500 -0.043 0.000 0.715 120 K HN 0.005 nan 8.250 nan 0.000 0.439 121 V N 1.933 121.795 119.914 -0.085 0.000 2.427 121 V HA -0.213 3.908 4.120 0.002 0.000 0.248 121 V C 2.202 178.254 176.094 -0.070 0.000 1.051 121 V CA 1.460 63.701 62.300 -0.099 0.000 1.048 121 V CB -0.378 31.352 31.823 -0.155 0.000 0.666 121 V HN 0.262 nan 8.190 nan 0.000 0.456 122 L N 0.100 121.281 121.223 -0.070 0.000 2.046 122 L HA -0.162 4.179 4.340 0.002 0.000 0.208 122 L C 2.722 179.662 176.870 0.116 0.000 1.077 122 L CA 1.621 56.479 54.840 0.031 0.000 0.747 122 L CB -0.771 41.307 42.059 0.032 0.000 0.896 122 L HN 0.358 nan 8.230 nan 0.000 0.432 123 A N 0.099 122.951 122.820 0.054 0.000 1.933 123 A HA -0.203 4.118 4.320 0.002 0.000 0.218 123 A C 2.460 180.045 177.584 0.002 0.000 1.175 123 A CA 1.884 53.943 52.037 0.036 0.000 0.628 123 A CB -0.677 18.335 19.000 0.020 0.000 0.814 123 A HN 0.530 nan 8.150 nan 0.000 0.444 124 S N -0.632 115.063 115.700 -0.008 0.000 2.469 124 S HA -0.041 4.430 4.470 0.002 0.000 0.238 124 S C 1.221 175.801 174.600 -0.033 0.000 0.998 124 S CA 1.126 59.310 58.200 -0.026 0.000 0.957 124 S CB -0.042 63.137 63.200 -0.035 0.000 0.764 124 S HN 0.438 nan 8.310 nan 0.000 0.514 125 K N 1.220 121.617 120.400 -0.005 0.000 2.440 125 K HA 0.283 4.604 4.320 0.002 0.000 0.206 125 K C -0.353 176.103 176.600 -0.240 0.000 1.025 125 K CA -0.150 56.115 56.287 -0.036 0.000 1.135 125 K CB -0.505 32.081 32.500 0.143 0.000 0.856 125 K HN 0.498 nan 8.250 nan 0.000 0.502 126 N N 0.455 119.043 118.700 -0.187 0.000 2.758 126 N HA -0.192 4.549 4.740 0.002 0.000 0.248 126 N C -1.243 174.020 175.510 -0.412 0.000 1.076 126 N CA 0.233 53.130 53.050 -0.256 0.000 0.696 126 N CB -1.359 36.961 38.487 -0.279 0.000 0.979 126 N HN 0.087 nan 8.380 nan 0.000 0.550 127 F N 0.672 120.548 119.950 -0.124 0.000 2.388 127 F HA 0.541 5.068 4.527 0.000 0.000 0.358 127 F C 1.504 177.343 175.800 0.065 0.000 1.122 127 F CA -0.360 57.521 58.000 -0.200 0.000 1.056 127 F CB 1.173 39.953 39.000 -0.367 0.000 1.155 127 F HN 0.045 nan 8.300 nan 0.000 0.461 128 G N 1.867 110.886 108.800 0.365 0.000 2.509 128 G HA2 0.072 4.033 3.960 0.002 0.000 0.269 128 G HA3 0.072 4.033 3.960 0.002 0.000 0.269 128 G C 0.570 175.652 174.900 0.304 0.000 1.416 128 G CA -0.402 44.862 45.100 0.274 0.000 1.052 128 G HN 0.497 nan 8.290 nan 0.000 0.542 129 D N -0.496 120.013 120.400 0.181 0.000 2.149 129 D HA -0.149 4.492 4.640 0.002 0.000 0.194 129 D C 2.109 178.479 176.300 0.116 0.000 1.001 129 D CA 1.103 55.182 54.000 0.132 0.000 0.849 129 D CB -0.030 40.819 40.800 0.080 0.000 0.939 129 D HN 0.457 nan 8.370 nan 0.000 0.449 130 K N -0.092 120.350 120.400 0.069 0.000 2.074 130 K HA -0.209 4.112 4.320 0.002 0.000 0.209 130 K C 2.138 178.682 176.600 -0.093 0.000 1.048 130 K CA 1.190 57.437 56.287 -0.067 0.000 0.926 130 K CB -0.242 32.143 32.500 -0.192 0.000 0.713 130 K HN 0.225 nan 8.250 nan 0.000 0.444 131 Y N 0.297 120.698 120.300 0.167 0.000 2.200 131 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 131 Y C 2.468 178.542 175.900 0.289 0.000 1.137 131 Y CA 1.232 59.471 58.100 0.231 0.000 1.163 131 Y CB -0.548 38.087 38.460 0.293 0.000 0.988 131 Y HN 0.183 nan 8.280 nan 0.000 0.518 132 A N 0.482 123.517 122.820 0.358 0.000 1.940 132 A HA -0.259 4.062 4.320 0.002 0.000 0.219 132 A C 1.910 179.624 177.584 0.217 0.000 1.176 132 A CA 2.160 54.357 52.037 0.267 0.000 0.631 132 A CB -1.037 18.064 19.000 0.169 0.000 0.814 132 A HN 0.645 nan 8.150 nan 0.000 0.446 133 N N 0.029 118.811 118.700 0.138 0.000 2.188 133 N HA -0.022 4.720 4.740 0.002 0.000 0.184 133 N C 1.940 177.479 175.510 0.049 0.000 1.018 133 N CA 0.920 54.015 53.050 0.075 0.000 0.858 133 N CB -0.246 38.258 38.487 0.027 0.000 0.989 133 N HN 0.505 nan 8.380 nan 0.000 0.426 134 A N 0.579 123.418 122.820 0.031 0.000 1.902 134 A HA -0.132 4.189 4.320 0.002 0.000 0.217 134 A C 1.688 179.200 177.584 -0.119 0.000 1.181 134 A CA 1.046 53.037 52.037 -0.078 0.000 0.623 134 A CB -0.964 17.958 19.000 -0.131 0.000 0.818 134 A HN 0.417 nan 8.150 nan 0.000 0.443 135 W N -0.315 120.998 121.300 0.022 0.000 2.388 135 W HA -0.003 4.659 4.660 0.004 0.000 0.294 135 W C 2.742 179.269 176.519 0.013 0.000 1.212 135 W CA 1.443 58.800 57.345 0.020 0.000 1.271 135 W CB -0.191 29.290 29.460 0.034 0.000 1.126 135 W HN 0.379 nan 8.180 nan 0.000 0.535 136 A N 0.267 123.214 122.820 0.210 0.000 1.978 136 A HA -0.222 4.099 4.320 0.002 0.000 0.220 136 A C 1.845 179.464 177.584 0.058 0.000 1.170 136 A CA 1.794 53.906 52.037 0.126 0.000 0.636 136 A CB -0.566 18.490 19.000 0.093 0.000 0.810 136 A HN 0.330 nan 8.150 nan 0.000 0.448 137 K N -1.078 119.325 120.400 0.005 0.000 2.155 137 K HA -0.027 4.294 4.320 0.002 0.000 0.203 137 K C 1.845 178.398 176.600 -0.078 0.000 1.052 137 K CA 1.109 57.368 56.287 -0.046 0.000 0.948 137 K CB -0.236 32.216 32.500 -0.080 0.000 0.728 137 K HN 0.401 nan 8.250 nan 0.000 0.448 138 L N 0.800 121.960 121.223 -0.105 0.000 2.072 138 L HA -0.104 4.237 4.340 0.002 0.000 0.205 138 L C 1.911 178.753 176.870 -0.046 0.000 1.079 138 L CA 1.414 56.168 54.840 -0.144 0.000 0.752 138 L CB -0.282 41.632 42.059 -0.242 0.000 0.906 138 L HN -0.129 nan 8.230 nan 0.000 0.436 139 V N 0.399 120.366 119.914 0.088 0.000 2.392 139 V HA -0.311 3.811 4.120 0.002 0.000 0.249 139 V C 2.804 178.958 176.094 0.100 0.000 1.059 139 V CA 1.614 64.023 62.300 0.183 0.000 1.051 139 V CB -1.456 30.495 31.823 0.214 0.000 0.658 139 V HN 0.607 nan 8.190 nan 0.000 0.455 140 A N -0.379 122.461 122.820 0.034 0.000 2.070 140 A HA -0.124 4.197 4.320 0.002 0.000 0.220 140 A C 2.349 179.897 177.584 -0.061 0.000 1.159 140 A CA 1.763 53.798 52.037 -0.004 0.000 0.656 140 A CB -0.510 18.483 19.000 -0.013 0.000 0.800 140 A HN 0.375 nan 8.150 nan 0.000 0.453 141 V N -0.427 119.423 119.914 -0.106 0.000 2.358 141 V HA -0.217 3.904 4.120 0.002 0.000 0.246 141 V C 2.540 178.525 176.094 -0.182 0.000 1.047 141 V CA 2.011 64.216 62.300 -0.158 0.000 1.035 141 V CB -0.764 30.922 31.823 -0.228 0.000 0.658 141 V HN 0.393 nan 8.190 nan 0.000 0.452 142 V N -0.425 119.362 119.914 -0.211 0.000 2.358 142 V HA -0.288 3.833 4.120 0.002 0.000 0.246 142 V C 2.419 178.321 176.094 -0.321 0.000 1.047 142 V CA 1.815 63.933 62.300 -0.303 0.000 1.035 142 V CB -0.841 30.744 31.823 -0.397 0.000 0.658 142 V HN 0.559 nan 8.190 nan 0.000 0.452 143 Q N 0.181 119.859 119.800 -0.204 0.000 2.181 143 Q HA -0.174 4.167 4.340 0.002 0.000 0.205 143 Q C 2.342 178.279 176.000 -0.106 0.000 0.980 143 Q CA 1.655 57.377 55.803 -0.134 0.000 0.862 143 Q CB -0.424 28.302 28.738 -0.019 0.000 0.905 143 Q HN 0.685 nan 8.270 nan 0.000 0.429 144 A N 0.610 123.373 122.820 -0.096 0.000 2.121 144 A HA -0.002 4.320 4.320 0.002 0.000 0.218 144 A C 2.013 179.552 177.584 -0.074 0.000 1.154 144 A CA 1.351 53.345 52.037 -0.071 0.000 0.679 144 A CB -0.278 18.683 19.000 -0.066 0.000 0.795 144 A HN 0.359 nan 8.150 nan 0.000 0.458 145 A N -1.241 121.515 122.820 -0.106 0.000 2.308 145 A HA 0.566 4.887 4.320 0.002 0.000 0.217 145 A C 0.762 178.293 177.584 -0.089 0.000 1.216 145 A CA -0.088 51.895 52.037 -0.089 0.000 0.864 145 A CB -0.082 18.859 19.000 -0.098 0.000 0.902 145 A HN 0.397 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.159 121.223 -0.107 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 146 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502