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 3g52_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI 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 0.000 174.609 174.600 0.016 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 V N 0.721 120.646 119.914 0.019 0.000 2.427 3 V HA -0.085 4.038 4.120 0.005 0.000 0.248 3 V C 2.050 178.150 176.094 0.010 0.000 1.051 3 V CA 2.277 64.572 62.300 -0.009 0.000 1.048 3 V CB -1.250 30.565 31.823 -0.013 0.000 0.666 3 V HN 0.818 nan 8.190 nan 0.000 0.456 4 Y N 1.528 121.791 120.300 -0.062 0.000 2.181 4 Y HA -0.241 4.312 4.550 0.005 0.000 0.288 4 Y C 2.395 178.259 175.900 -0.059 0.000 1.146 4 Y CA 1.885 59.950 58.100 -0.059 0.000 1.164 4 Y CB -0.327 38.106 38.460 -0.046 0.000 0.982 4 Y HN 0.337 nan 8.280 nan 0.000 0.515 5 D N -0.138 120.258 120.400 -0.005 0.000 2.117 5 D HA -0.182 4.461 4.640 0.005 0.000 0.197 5 D C 2.281 178.501 176.300 -0.134 0.000 0.987 5 D CA 1.506 55.460 54.000 -0.076 0.000 0.829 5 D CB -0.563 40.232 40.800 -0.009 0.000 0.961 5 D HN 0.463 nan 8.370 nan 0.000 0.460 6 A N 1.042 123.797 122.820 -0.109 0.000 1.933 6 A HA -0.015 4.308 4.320 0.005 0.000 0.218 6 A C 2.286 179.769 177.584 -0.169 0.000 1.175 6 A CA 2.076 54.041 52.037 -0.119 0.000 0.628 6 A CB -0.461 18.479 19.000 -0.099 0.000 0.814 6 A HN 0.250 nan 8.150 nan 0.000 0.444 7 A N -0.219 122.473 122.820 -0.213 0.000 1.874 7 A HA 0.309 4.632 4.320 0.005 0.000 0.214 7 A C 2.439 179.848 177.584 -0.292 0.000 1.189 7 A CA 1.577 53.463 52.037 -0.252 0.000 0.615 7 A CB -1.039 17.810 19.000 -0.252 0.000 0.830 7 A HN 1.081 nan 8.150 nan 0.000 0.443 8 A N 0.137 122.708 122.820 -0.414 0.000 2.186 8 A HA -0.146 4.177 4.320 0.005 0.000 0.219 8 A C 2.012 179.455 177.584 -0.236 0.000 1.159 8 A CA 1.886 53.683 52.037 -0.400 0.000 0.680 8 A CB -0.518 18.142 19.000 -0.567 0.000 0.787 8 A HN 0.766 nan 8.150 nan 0.000 0.467 9 Q N -0.307 119.375 119.800 -0.196 0.000 2.331 9 Q HA 0.187 4.530 4.340 0.005 0.000 0.203 9 Q C 0.415 176.335 176.000 -0.132 0.000 0.944 9 Q CA 0.400 56.119 55.803 -0.140 0.000 0.892 9 Q CB -0.747 27.922 28.738 -0.115 0.000 0.983 9 Q HN 0.496 nan 8.270 nan 0.000 0.482 10 L N 3.852 124.983 121.223 -0.154 0.000 2.742 10 L HA 0.061 4.404 4.340 0.005 0.000 0.275 10 L C 0.352 177.145 176.870 -0.130 0.000 1.141 10 L CA 0.026 54.776 54.840 -0.150 0.000 0.987 10 L CB -0.620 41.333 42.059 -0.178 0.000 1.319 10 L HN 0.335 nan 8.230 nan 0.000 0.478 11 T N -0.233 114.254 114.554 -0.111 0.000 2.788 11 T HA 0.332 4.685 4.350 0.005 0.000 0.287 11 T C 1.379 176.027 174.700 -0.087 0.000 1.007 11 T CA -0.224 61.822 62.100 -0.091 0.000 1.005 11 T CB 1.505 70.327 68.868 -0.077 0.000 1.012 11 T HN 0.537 nan 8.240 nan 0.000 0.530 12 A N 0.714 123.493 122.820 -0.069 0.000 1.940 12 A HA -0.113 4.210 4.320 0.005 0.000 0.219 12 A C 2.044 179.593 177.584 -0.057 0.000 1.176 12 A CA 1.772 53.774 52.037 -0.058 0.000 0.631 12 A CB -0.969 18.006 19.000 -0.042 0.000 0.814 12 A HN 0.915 nan 8.150 nan 0.000 0.446 13 D N -0.375 119.989 120.400 -0.060 0.000 2.149 13 D HA -0.070 4.573 4.640 0.005 0.000 0.201 13 D C 2.074 178.323 176.300 -0.086 0.000 0.972 13 D CA 1.352 55.314 54.000 -0.062 0.000 0.835 13 D CB -0.371 40.392 40.800 -0.062 0.000 0.966 13 D HN 0.254 nan 8.370 nan 0.000 0.476 14 V N 1.410 121.261 119.914 -0.104 0.000 2.358 14 V HA -0.212 3.911 4.120 0.005 0.000 0.246 14 V C 2.327 178.330 176.094 -0.153 0.000 1.047 14 V CA 1.480 63.698 62.300 -0.137 0.000 1.035 14 V CB -0.336 31.401 31.823 -0.144 0.000 0.658 14 V HN 0.145 nan 8.190 nan 0.000 0.452 15 K N 0.225 120.546 120.400 -0.133 0.000 2.097 15 K HA -0.230 4.093 4.320 0.005 0.000 0.206 15 K C 2.213 178.762 176.600 -0.084 0.000 1.049 15 K CA 1.470 57.678 56.287 -0.132 0.000 0.933 15 K CB -0.193 32.242 32.500 -0.107 0.000 0.717 15 K HN 0.242 nan 8.250 nan 0.000 0.442 16 K N 1.770 122.140 120.400 -0.050 0.000 2.026 16 K HA -0.154 4.169 4.320 0.005 0.000 0.208 16 K C 1.423 178.051 176.600 0.047 0.000 1.048 16 K CA 1.837 58.125 56.287 0.002 0.000 0.929 16 K CB -0.220 32.284 32.500 0.006 0.000 0.713 16 K HN 0.014 nan 8.250 nan 0.000 0.439 17 D N 0.280 120.687 120.400 0.012 0.000 2.144 17 D HA -0.120 4.523 4.640 0.005 0.000 0.200 17 D C 1.967 178.361 176.300 0.156 0.000 0.978 17 D CA 1.053 55.113 54.000 0.101 0.000 0.833 17 D CB -0.055 40.647 40.800 -0.164 0.000 0.961 17 D HN 0.218 nan 8.370 nan 0.000 0.470 18 L N 0.347 121.528 121.223 -0.071 0.000 2.017 18 L HA -0.125 4.218 4.340 0.005 0.000 0.208 18 L C 2.633 179.519 176.870 0.028 0.000 1.073 18 L CA 1.146 55.848 54.840 -0.230 0.000 0.745 18 L CB -0.199 41.549 42.059 -0.518 0.000 0.894 18 L HN -0.084 nan 8.230 nan 0.000 0.432 19 R N -0.259 120.263 120.500 0.037 0.000 2.075 19 R HA -0.143 4.201 4.340 0.005 0.000 0.232 19 R C 1.942 178.346 176.300 0.172 0.000 1.126 19 R CA 1.403 57.578 56.100 0.125 0.000 0.963 19 R CB -0.314 30.028 30.300 0.071 0.000 0.858 19 R HN 0.320 nan 8.270 nan 0.000 0.435 20 D N 0.013 120.509 120.400 0.159 0.000 2.117 20 D HA -0.129 4.514 4.640 0.005 0.000 0.197 20 D C 2.048 178.377 176.300 0.048 0.000 0.987 20 D CA 1.902 55.999 54.000 0.162 0.000 0.829 20 D CB -0.220 40.737 40.800 0.262 0.000 0.961 20 D HN 0.216 nan 8.370 nan 0.000 0.460 21 S N -0.562 115.082 115.700 -0.093 0.000 2.406 21 S HA -0.131 4.342 4.470 0.005 0.000 0.228 21 S C 2.029 176.517 174.600 -0.188 0.000 1.020 21 S CA 0.241 58.029 58.200 -0.685 0.000 0.965 21 S CB -0.880 61.927 63.200 -0.657 0.000 0.798 21 S HN 0.499 nan 8.310 nan 0.000 0.488 22 W N 2.727 124.029 121.300 0.003 0.000 2.402 22 W HA -0.004 4.658 4.660 0.003 0.000 0.286 22 W C 1.651 178.167 176.519 -0.005 0.000 1.221 22 W CA 0.989 58.376 57.345 0.070 0.000 1.257 22 W CB -0.098 29.468 29.460 0.177 0.000 1.120 22 W HN 0.342 nan 8.180 nan 0.000 0.551 23 K N -0.056 120.339 120.400 -0.009 0.000 2.113 23 K HA -0.208 4.115 4.320 0.005 0.000 0.208 23 K C 1.732 178.227 176.600 -0.176 0.000 1.047 23 K CA 1.897 58.135 56.287 -0.083 0.000 0.928 23 K CB -0.392 32.121 32.500 0.023 0.000 0.716 23 K HN 0.077 nan 8.250 nan 0.000 0.446 24 V N 1.788 121.622 119.914 -0.133 0.000 2.300 24 V HA -0.164 3.959 4.120 0.005 0.000 0.241 24 V C 2.203 178.156 176.094 -0.235 0.000 1.034 24 V CA 1.517 63.760 62.300 -0.095 0.000 1.021 24 V CB -0.464 31.448 31.823 0.149 0.000 0.662 24 V HN 0.336 nan 8.190 nan 0.000 0.458 25 I N 0.120 120.504 120.570 -0.311 0.000 2.361 25 I HA -0.012 4.161 4.170 0.005 0.000 0.251 25 I C 2.124 177.811 176.117 -0.716 0.000 1.133 25 I CA 1.980 63.041 61.300 -0.397 0.000 1.413 25 I CB -0.973 36.824 38.000 -0.338 0.000 1.073 25 I HN 0.272 nan 8.210 nan 0.000 0.424 26 G N 1.084 109.129 108.800 -1.258 0.000 2.813 26 G HA2 -0.099 3.864 3.960 0.005 0.000 0.209 26 G HA3 -0.099 3.864 3.960 0.005 0.000 0.209 26 G C 1.640 176.055 174.900 -0.808 0.000 1.150 26 G CA 0.625 44.683 45.100 -1.737 0.000 0.785 26 G HN 0.595 nan 8.290 nan 0.000 0.535 27 S N -0.773 114.611 115.700 -0.527 0.000 2.489 27 S HA 0.016 4.489 4.470 0.005 0.000 0.228 27 S C 0.689 175.156 174.600 -0.221 0.000 0.995 27 S CA 0.657 58.679 58.200 -0.296 0.000 0.934 27 S CB 0.313 63.391 63.200 -0.203 0.000 0.771 27 S HN 0.152 nan 8.310 nan 0.000 0.522 28 D N 0.753 121.005 120.400 -0.247 0.000 2.443 28 D HA 0.351 4.994 4.640 0.005 0.000 0.281 28 D C 0.566 176.756 176.300 -0.183 0.000 1.210 28 D CA -0.397 53.503 54.000 -0.167 0.000 0.875 28 D CB 0.625 41.348 40.800 -0.128 0.000 1.125 28 D HN 0.098 nan 8.370 nan 0.000 0.503 29 K N 0.933 121.222 120.400 -0.186 0.000 2.057 29 K HA -0.148 4.175 4.320 0.005 0.000 0.207 29 K C 1.758 178.309 176.600 -0.082 0.000 1.049 29 K CA 0.863 57.048 56.287 -0.169 0.000 0.931 29 K CB 0.381 32.760 32.500 -0.202 0.000 0.714 29 K HN 0.186 nan 8.250 nan 0.000 0.440 30 K N 0.636 121.010 120.400 -0.043 0.000 2.001 30 K HA -0.122 4.201 4.320 0.005 0.000 0.208 30 K C 2.219 178.801 176.600 -0.030 0.000 1.048 30 K CA 1.610 57.889 56.287 -0.013 0.000 0.932 30 K CB -0.288 32.215 32.500 0.004 0.000 0.715 30 K HN 0.198 nan 8.250 nan 0.000 0.437 31 G N 0.892 109.663 108.800 -0.048 0.000 2.421 31 G HA2 -0.234 3.729 3.960 0.005 0.000 0.216 31 G HA3 -0.234 3.729 3.960 0.005 0.000 0.216 31 G C 1.315 176.176 174.900 -0.065 0.000 1.171 31 G CA 0.773 45.843 45.100 -0.050 0.000 0.775 31 G HN 0.303 nan 8.290 nan 0.000 0.543 32 N N 1.041 119.684 118.700 -0.094 0.000 2.354 32 N HA -0.036 4.707 4.740 0.005 0.000 0.179 32 N C 2.306 177.758 175.510 -0.097 0.000 1.021 32 N CA 1.023 54.007 53.050 -0.109 0.000 0.887 32 N CB -0.417 37.975 38.487 -0.158 0.000 0.974 32 N HN 0.319 nan 8.380 nan 0.000 0.437 33 G N 0.785 109.538 108.800 -0.079 0.000 2.402 33 G HA2 -0.140 3.823 3.960 0.005 0.000 0.216 33 G HA3 -0.140 3.823 3.960 0.005 0.000 0.216 33 G C 1.658 176.528 174.900 -0.050 0.000 1.162 33 G CA 0.485 45.550 45.100 -0.058 0.000 0.777 33 G HN 0.163 nan 8.290 nan 0.000 0.539 34 V N 1.487 121.382 119.914 -0.032 0.000 2.427 34 V HA -0.067 4.056 4.120 0.005 0.000 0.248 34 V C 3.283 179.349 176.094 -0.047 0.000 1.051 34 V CA 1.797 64.087 62.300 -0.017 0.000 1.048 34 V CB -0.618 31.207 31.823 0.004 0.000 0.666 34 V HN 0.462 nan 8.190 nan 0.000 0.456 35 A N -0.200 122.585 122.820 -0.059 0.000 1.902 35 A HA -0.197 4.126 4.320 0.005 0.000 0.217 35 A C 2.160 179.682 177.584 -0.103 0.000 1.181 35 A CA 1.978 53.974 52.037 -0.069 0.000 0.623 35 A CB -0.540 18.419 19.000 -0.068 0.000 0.818 35 A HN 0.434 nan 8.150 nan 0.000 0.443 36 L N -0.881 120.269 121.223 -0.121 0.000 2.017 36 L HA -0.167 4.176 4.340 0.005 0.000 0.208 36 L C 2.501 179.229 176.870 -0.236 0.000 1.073 36 L CA 1.957 56.703 54.840 -0.156 0.000 0.745 36 L CB -0.426 41.548 42.059 -0.141 0.000 0.894 36 L HN 0.301 nan 8.230 nan 0.000 0.432 37 M N -0.955 118.488 119.600 -0.263 0.000 2.099 37 M HA -0.137 4.346 4.480 0.005 0.000 0.262 37 M C 2.355 178.267 176.300 -0.647 0.000 1.067 37 M CA 2.141 57.124 55.300 -0.527 0.000 1.124 37 M CB -1.853 30.555 32.600 -0.320 0.000 1.353 37 M HN 0.539 nan 8.290 nan 0.000 0.410 38 T N -2.570 111.848 114.554 -0.227 0.000 2.833 38 T HA -0.103 4.250 4.350 0.005 0.000 0.269 38 T C 1.767 176.418 174.700 -0.082 0.000 1.054 38 T CA 1.955 64.029 62.100 -0.043 0.000 1.135 38 T CB -0.894 67.985 68.868 0.018 0.000 0.869 38 T HN 0.286 nan 8.240 nan 0.000 0.466 39 T N 2.075 116.546 114.554 -0.139 0.000 2.857 39 T HA 0.099 4.452 4.350 0.005 0.000 0.266 39 T C 1.771 176.393 174.700 -0.131 0.000 1.048 39 T CA 1.030 63.069 62.100 -0.102 0.000 1.139 39 T CB -0.472 68.338 68.868 -0.097 0.000 0.874 39 T HN 0.253 nan 8.240 nan 0.000 0.455 40 L N 0.686 121.745 121.223 -0.273 0.000 2.046 40 L HA 0.001 4.344 4.340 0.005 0.000 0.208 40 L C 1.780 178.564 176.870 -0.144 0.000 1.077 40 L CA 1.821 56.496 54.840 -0.275 0.000 0.747 40 L CB -0.767 41.007 42.059 -0.475 0.000 0.896 40 L HN 0.135 nan 8.230 nan 0.000 0.432 41 F N -0.174 119.745 119.950 -0.052 0.000 2.325 41 F HA 0.037 4.566 4.527 0.004 0.000 0.299 41 F C 2.481 178.272 175.800 -0.015 0.000 1.090 41 F CA 0.641 58.620 58.000 -0.035 0.000 1.392 41 F CB -1.585 37.376 39.000 -0.065 0.000 1.053 41 F HN 0.199 nan 8.300 nan 0.000 0.521 42 A N -0.198 122.703 122.820 0.136 0.000 1.898 42 A HA -0.090 4.233 4.320 0.005 0.000 0.214 42 A C 1.850 179.468 177.584 0.057 0.000 1.183 42 A CA 1.700 53.785 52.037 0.081 0.000 0.622 42 A CB -0.525 18.502 19.000 0.044 0.000 0.824 42 A HN 0.216 nan 8.150 nan 0.000 0.444 43 D N -0.541 119.883 120.400 0.040 0.000 2.327 43 D HA 0.032 4.675 4.640 0.005 0.000 0.205 43 D C -0.314 176.015 176.300 0.049 0.000 0.989 43 D CA 0.607 54.627 54.000 0.033 0.000 0.873 43 D CB -0.126 40.682 40.800 0.013 0.000 0.955 43 D HN 0.422 nan 8.370 nan 0.000 0.515 44 N N 0.502 119.246 118.700 0.073 0.000 2.765 44 N HA 0.126 4.869 4.740 0.005 0.000 0.277 44 N C 0.404 176.001 175.510 0.144 0.000 1.750 44 N CA -0.074 53.035 53.050 0.098 0.000 0.827 44 N CB 1.216 39.764 38.487 0.101 0.000 1.200 44 N HN -0.201 nan 8.380 nan 0.000 0.494 45 Q N 0.551 120.418 119.800 0.112 0.000 2.297 45 Q HA -0.213 4.130 4.340 0.005 0.000 0.208 45 Q C 1.748 177.801 176.000 0.090 0.000 0.981 45 Q CA 1.087 56.953 55.803 0.105 0.000 0.876 45 Q CB 0.040 28.813 28.738 0.058 0.000 0.921 45 Q HN 0.575 nan 8.270 nan 0.000 0.446 46 E N 0.286 120.535 120.200 0.081 0.000 2.409 46 E HA -0.147 4.206 4.350 0.005 0.000 0.198 46 E C 1.236 177.866 176.600 0.050 0.000 1.024 46 E CA 1.602 58.028 56.400 0.043 0.000 0.861 46 E CB -0.276 29.450 29.700 0.043 0.000 0.788 46 E HN 0.476 nan 8.360 nan 0.000 0.521 47 T N -1.739 112.931 114.554 0.192 0.000 3.065 47 T HA 0.185 4.538 4.350 0.005 0.000 0.252 47 T C 2.074 177.034 174.700 0.433 0.000 1.099 47 T CA 0.002 62.325 62.100 0.373 0.000 1.063 47 T CB -0.418 68.783 68.868 0.555 0.000 0.948 47 T HN 0.100 nan 8.240 nan 0.000 0.506 48 I N 2.066 122.782 120.570 0.244 0.000 2.194 48 I HA -0.104 4.069 4.170 0.005 0.000 0.246 48 I C 2.968 179.123 176.117 0.065 0.000 1.093 48 I CA 1.521 62.863 61.300 0.071 0.000 1.355 48 I CB -0.837 37.100 38.000 -0.106 0.000 1.046 48 I HN 0.453 nan 8.210 nan 0.000 0.413 49 G N -0.055 108.716 108.800 -0.050 0.000 2.450 49 G HA2 -0.274 3.689 3.960 0.005 0.000 0.220 49 G HA3 -0.274 3.689 3.960 0.005 0.000 0.220 49 G C 1.375 176.218 174.900 -0.095 0.000 1.130 49 G CA 0.630 45.657 45.100 -0.122 0.000 0.760 49 G HN 0.312 nan 8.290 nan 0.000 0.557 50 Y N -0.409 119.871 120.300 -0.034 0.000 2.421 50 Y HA 0.132 4.685 4.550 0.004 0.000 0.292 50 Y C 1.291 176.928 175.900 -0.438 0.000 1.136 50 Y CA 0.006 57.950 58.100 -0.260 0.000 1.255 50 Y CB -0.243 37.970 38.460 -0.413 0.000 0.991 50 Y HN 0.211 nan 8.280 nan 0.000 0.552 51 F N 0.408 120.423 119.950 0.108 0.000 2.819 51 F HA 0.205 4.735 4.527 0.006 0.000 0.294 51 F C 1.620 177.383 175.800 -0.061 0.000 1.166 51 F CA -0.677 57.326 58.000 0.006 0.000 1.374 51 F CB -0.330 38.669 39.000 -0.002 0.000 0.956 51 F HN 0.001 nan 8.300 nan 0.000 0.509 52 K N 0.449 120.879 120.400 0.051 0.000 2.211 52 K HA -0.204 4.119 4.320 0.005 0.000 0.204 52 K C 2.049 178.657 176.600 0.013 0.000 1.047 52 K CA 1.203 57.496 56.287 0.011 0.000 0.935 52 K CB -0.233 32.261 32.500 -0.011 0.000 0.728 52 K HN 0.306 nan 8.250 nan 0.000 0.452 53 R N 1.375 121.888 120.500 0.022 0.000 2.148 53 R HA -0.007 4.336 4.340 0.005 0.000 0.227 53 R C 1.898 178.217 176.300 0.032 0.000 1.103 53 R CA 0.843 56.956 56.100 0.022 0.000 0.983 53 R CB -0.168 30.144 30.300 0.020 0.000 0.874 53 R HN 0.300 nan 8.270 nan 0.000 0.451 54 L N 0.062 121.313 121.223 0.046 0.000 2.552 54 L HA 0.142 4.485 4.340 0.005 0.000 0.227 54 L C 1.365 178.241 176.870 0.010 0.000 1.146 54 L CA 0.433 55.296 54.840 0.039 0.000 0.858 54 L CB -0.531 41.556 42.059 0.047 0.000 0.969 54 L HN 0.524 nan 8.230 nan 0.000 0.451 55 G N 0.726 109.524 108.800 -0.004 0.000 2.512 55 G HA2 -0.320 3.643 3.960 0.005 0.000 0.254 55 G HA3 -0.320 3.643 3.960 0.005 0.000 0.254 55 G C -0.315 174.556 174.900 -0.049 0.000 1.199 55 G CA -0.003 45.085 45.100 -0.019 0.000 0.941 55 G HN 0.268 nan 8.290 nan 0.000 0.569 56 D N 1.503 121.876 120.400 -0.044 0.000 2.383 56 D HA 0.335 4.978 4.640 0.005 0.000 0.245 56 D C 1.970 178.226 176.300 -0.075 0.000 1.263 56 D CA 0.487 54.449 54.000 -0.063 0.000 0.936 56 D CB 0.657 41.433 40.800 -0.040 0.000 1.053 56 D HN 1.115 nan 8.370 nan 0.000 0.507 57 V N 1.992 121.817 119.914 -0.148 0.000 3.305 57 V HA -0.105 4.018 4.120 0.005 0.000 0.269 57 V C 1.761 177.812 176.094 -0.071 0.000 1.157 57 V CA 1.376 63.580 62.300 -0.160 0.000 1.157 57 V CB -0.878 30.639 31.823 -0.509 0.000 0.772 57 V HN 0.481 nan 8.190 nan 0.000 0.498 58 S N -0.646 115.014 115.700 -0.067 0.000 2.561 58 S HA -0.043 4.430 4.470 0.005 0.000 0.225 58 S C 1.727 176.327 174.600 -0.001 0.000 0.977 58 S CA 0.417 58.605 58.200 -0.020 0.000 0.926 58 S CB -0.342 62.841 63.200 -0.028 0.000 0.769 58 S HN 0.626 nan 8.310 nan 0.000 0.533 59 Q N 1.169 120.967 119.800 -0.004 0.000 2.435 59 Q HA 0.202 4.545 4.340 0.005 0.000 0.207 59 Q C 1.735 177.746 176.000 0.018 0.000 0.956 59 Q CA 0.660 56.466 55.803 0.005 0.000 0.917 59 Q CB -0.831 27.908 28.738 0.002 0.000 0.997 59 Q HN 0.699 nan 8.270 nan 0.000 0.497 60 G N 1.649 110.468 108.800 0.032 0.000 2.634 60 G HA2 -0.455 3.508 3.960 0.005 0.000 0.309 60 G HA3 -0.455 3.508 3.960 0.005 0.000 0.309 60 G C 0.847 175.770 174.900 0.038 0.000 1.265 60 G CA 0.758 45.883 45.100 0.042 0.000 0.998 60 G HN 0.362 nan 8.290 nan 0.000 0.551 61 M N 1.130 120.747 119.600 0.028 0.000 2.195 61 M HA 0.067 4.550 4.480 0.005 0.000 0.260 61 M C 2.765 179.080 176.300 0.025 0.000 1.066 61 M CA 2.925 58.240 55.300 0.026 0.000 1.089 61 M CB -0.823 31.786 32.600 0.015 0.000 1.377 61 M HN 1.265 nan 8.290 nan 0.000 0.411 62 A N -0.374 122.458 122.820 0.021 0.000 2.015 62 A HA -0.092 4.231 4.320 0.005 0.000 0.219 62 A C 1.306 178.902 177.584 0.021 0.000 1.163 62 A CA 0.994 53.041 52.037 0.018 0.000 0.646 62 A CB -0.899 18.109 19.000 0.012 0.000 0.806 62 A HN 0.589 nan 8.150 nan 0.000 0.448 63 N N 1.372 120.088 118.700 0.026 0.000 2.406 63 N HA -0.029 4.714 4.740 0.005 0.000 0.265 63 N C 0.371 175.906 175.510 0.041 0.000 1.203 63 N CA 0.475 53.543 53.050 0.029 0.000 0.945 63 N CB 0.545 39.050 38.487 0.029 0.000 1.165 63 N HN 0.503 nan 8.380 nan 0.000 0.485 64 D N 4.106 124.528 120.400 0.037 0.000 2.144 64 D HA -0.209 4.434 4.640 0.005 0.000 0.199 64 D C 0.805 177.142 176.300 0.061 0.000 0.984 64 D CA 1.393 55.419 54.000 0.044 0.000 0.834 64 D CB 0.117 40.938 40.800 0.035 0.000 0.955 64 D HN 0.479 nan 8.370 nan 0.000 0.465 65 K N -0.363 120.074 120.400 0.061 0.000 2.097 65 K HA -0.061 4.262 4.320 0.005 0.000 0.205 65 K C 2.227 178.900 176.600 0.121 0.000 1.050 65 K CA 0.568 56.904 56.287 0.082 0.000 0.938 65 K CB -0.128 32.411 32.500 0.064 0.000 0.718 65 K HN 0.078 nan 8.250 nan 0.000 0.442 66 L N 1.385 122.671 121.223 0.105 0.000 2.093 66 L HA -0.094 4.249 4.340 0.005 0.000 0.208 66 L C 2.274 179.241 176.870 0.161 0.000 1.085 66 L CA 1.549 56.475 54.840 0.142 0.000 0.755 66 L CB -0.342 41.781 42.059 0.108 0.000 0.904 66 L HN -0.003 nan 8.230 nan 0.000 0.435 67 R N -0.751 119.815 120.500 0.110 0.000 2.081 67 R HA -0.104 4.239 4.340 0.005 0.000 0.235 67 R C 2.185 178.547 176.300 0.103 0.000 1.131 67 R CA 1.363 57.517 56.100 0.090 0.000 0.960 67 R CB -0.752 29.586 30.300 0.063 0.000 0.856 67 R HN 0.536 nan 8.270 nan 0.000 0.436 68 G N -0.750 108.117 108.800 0.111 0.000 2.418 68 G HA2 -0.343 3.620 3.960 0.005 0.000 0.217 68 G HA3 -0.343 3.620 3.960 0.005 0.000 0.217 68 G C 1.236 176.218 174.900 0.137 0.000 1.158 68 G CA 1.313 46.478 45.100 0.109 0.000 0.771 68 G HN 0.517 nan 8.290 nan 0.000 0.545 69 H N 0.906 120.033 119.070 0.094 0.000 2.326 69 H HA 0.003 4.562 4.556 0.004 0.000 0.301 69 H C 2.719 178.116 175.328 0.115 0.000 1.081 69 H CA 2.010 58.129 56.048 0.117 0.000 1.334 69 H CB -0.099 29.749 29.762 0.143 0.000 1.385 69 H HN 0.272 nan 8.280 nan 0.000 0.504 70 S N 0.070 115.810 115.700 0.066 0.000 2.368 70 S HA -0.121 4.352 4.470 0.005 0.000 0.225 70 S C 2.283 176.875 174.600 -0.012 0.000 1.030 70 S CA 1.407 59.604 58.200 -0.005 0.000 0.999 70 S CB -0.236 63.002 63.200 0.063 0.000 0.844 70 S HN 0.405 nan 8.310 nan 0.000 0.459 71 I N 1.398 121.998 120.570 0.049 0.000 2.179 71 I HA -0.176 3.997 4.170 0.005 0.000 0.242 71 I C 2.477 178.713 176.117 0.198 0.000 1.088 71 I CA 1.178 62.546 61.300 0.113 0.000 1.357 71 I CB -0.794 37.296 38.000 0.150 0.000 1.051 71 I HN 0.268 nan 8.210 nan 0.000 0.409 72 T N 1.375 116.009 114.554 0.134 0.000 2.788 72 T HA -0.191 4.162 4.350 0.005 0.000 0.268 72 T C 1.952 176.713 174.700 0.102 0.000 1.044 72 T CA 1.182 63.372 62.100 0.150 0.000 1.139 72 T CB -0.349 68.556 68.868 0.061 0.000 0.867 72 T HN 0.326 nan 8.240 nan 0.000 0.454 73 L N 0.415 121.613 121.223 -0.041 0.000 2.083 73 L HA -0.093 4.250 4.340 0.005 0.000 0.209 73 L C 2.231 179.108 176.870 0.013 0.000 1.083 73 L CA 1.321 56.141 54.840 -0.033 0.000 0.752 73 L CB -0.323 41.656 42.059 -0.133 0.000 0.899 73 L HN 0.191 nan 8.230 nan 0.000 0.433 74 M N -1.397 118.216 119.600 0.023 0.000 2.296 74 M HA -0.189 4.294 4.480 0.005 0.000 0.265 74 M C 2.016 178.289 176.300 -0.044 0.000 1.064 74 M CA 1.534 56.859 55.300 0.041 0.000 1.109 74 M CB -1.084 31.504 32.600 -0.021 0.000 1.396 74 M HN 0.306 nan 8.290 nan 0.000 0.430 75 Y N 0.070 120.397 120.300 0.045 0.000 2.457 75 Y HA 0.071 4.624 4.550 0.006 0.000 0.292 75 Y C 2.476 178.298 175.900 -0.129 0.000 1.125 75 Y CA 0.956 59.062 58.100 0.010 0.000 1.254 75 Y CB -0.599 37.868 38.460 0.012 0.000 1.012 75 Y HN 0.243 nan 8.280 nan 0.000 0.555 76 A N -0.142 122.622 122.820 -0.093 0.000 1.929 76 A HA -0.089 4.234 4.320 0.005 0.000 0.216 76 A C 2.115 179.182 177.584 -0.861 0.000 1.176 76 A CA 1.173 52.960 52.037 -0.416 0.000 0.628 76 A CB -0.835 18.001 19.000 -0.275 0.000 0.816 76 A HN 0.442 nan 8.150 nan 0.000 0.444 77 L N -1.020 119.859 121.223 -0.573 0.000 2.093 77 L HA -0.191 4.152 4.340 0.005 0.000 0.208 77 L C 2.810 179.254 176.870 -0.711 0.000 1.085 77 L CA 1.561 56.025 54.840 -0.626 0.000 0.755 77 L CB -0.459 41.315 42.059 -0.476 0.000 0.904 77 L HN 0.473 nan 8.230 nan 0.000 0.435 78 Q N 0.741 120.262 119.800 -0.465 0.000 2.096 78 Q HA -0.241 4.102 4.340 0.005 0.000 0.204 78 Q C 1.990 177.872 176.000 -0.196 0.000 0.982 78 Q CA 1.849 57.506 55.803 -0.243 0.000 0.850 78 Q CB -0.262 28.527 28.738 0.085 0.000 0.901 78 Q HN 0.324 nan 8.270 nan 0.000 0.422 79 N N -0.594 117.985 118.700 -0.201 0.000 2.043 79 N HA -0.154 4.589 4.740 0.005 0.000 0.193 79 N C 1.377 176.860 175.510 -0.044 0.000 1.037 79 N CA 1.547 54.524 53.050 -0.121 0.000 0.851 79 N CB -0.371 38.009 38.487 -0.178 0.000 1.027 79 N HN 0.247 nan 8.380 nan 0.000 0.422 80 F N 1.460 121.271 119.950 -0.232 0.000 2.095 80 F HA -0.119 4.410 4.527 0.004 0.000 0.298 80 F C 2.387 178.022 175.800 -0.275 0.000 1.104 80 F CA 0.408 58.252 58.000 -0.261 0.000 1.232 80 F CB -1.006 37.804 39.000 -0.316 0.000 0.987 80 F HN 0.046 nan 8.300 nan 0.000 0.475 81 I N 0.224 120.692 120.570 -0.170 0.000 2.208 81 I HA -0.263 3.910 4.170 0.005 0.000 0.245 81 I C 1.911 177.958 176.117 -0.118 0.000 1.097 81 I CA 1.517 62.670 61.300 -0.246 0.000 1.363 81 I CB -1.276 36.444 38.000 -0.466 0.000 1.051 81 I HN 0.104 nan 8.210 nan 0.000 0.413 82 D N 0.413 120.770 120.400 -0.071 0.000 2.264 82 D HA -0.129 4.514 4.640 0.005 0.000 0.208 82 D C 1.893 178.185 176.300 -0.013 0.000 0.966 82 D CA 0.770 54.761 54.000 -0.016 0.000 0.864 82 D CB -0.029 40.779 40.800 0.014 0.000 0.933 82 D HN 0.383 nan 8.370 nan 0.000 0.499 83 Q N -0.139 119.651 119.800 -0.016 0.000 2.319 83 Q HA 0.177 4.520 4.340 0.005 0.000 0.202 83 Q C 2.227 178.199 176.000 -0.047 0.000 0.896 83 Q CA -0.168 55.627 55.803 -0.014 0.000 0.942 83 Q CB 0.327 29.071 28.738 0.010 0.000 1.083 83 Q HN 0.364 nan 8.270 nan 0.000 0.510 84 L N 0.758 121.937 121.223 -0.074 0.000 2.081 84 L HA -0.224 4.119 4.340 0.005 0.000 0.212 84 L C 1.169 177.988 176.870 -0.085 0.000 1.080 84 L CA 1.334 56.111 54.840 -0.104 0.000 0.754 84 L CB -0.226 41.759 42.059 -0.123 0.000 0.893 84 L HN 0.141 nan 8.230 nan 0.000 0.433 85 D N -0.648 119.718 120.400 -0.057 0.000 2.349 85 D HA -0.037 4.606 4.640 0.005 0.000 0.224 85 D C 0.555 176.835 176.300 -0.033 0.000 1.029 85 D CA 0.529 54.502 54.000 -0.045 0.000 0.879 85 D CB -0.056 40.727 40.800 -0.029 0.000 0.906 85 D HN 0.176 nan 8.370 nan 0.000 0.528 86 N N 0.457 119.140 118.700 -0.029 0.000 2.716 86 N HA 0.138 4.881 4.740 0.005 0.000 0.253 86 N C -2.214 173.293 175.510 -0.006 0.000 1.170 86 N CA -1.741 51.305 53.050 -0.007 0.000 0.807 86 N CB 1.916 40.407 38.487 0.006 0.000 1.183 86 N HN -0.282 nan 8.380 nan 0.000 0.524 87 P HA -0.125 nan 4.420 nan 0.000 0.217 87 P C 0.656 178.015 177.300 0.099 0.000 1.151 87 P CA 1.149 64.231 63.100 -0.030 0.000 0.849 87 P CB 0.488 32.093 31.700 -0.158 0.000 0.787 88 D N -0.719 119.775 120.400 0.156 0.000 2.097 88 D HA -0.153 4.490 4.640 0.005 0.000 0.195 88 D C 1.462 177.801 176.300 0.066 0.000 0.989 88 D CA 1.206 55.285 54.000 0.131 0.000 0.827 88 D CB -0.620 40.227 40.800 0.079 0.000 0.966 88 D HN 0.203 nan 8.370 nan 0.000 0.456 89 D N 0.313 120.739 120.400 0.043 0.000 2.149 89 D HA -0.089 4.554 4.640 0.005 0.000 0.201 89 D C 2.204 178.519 176.300 0.026 0.000 0.972 89 D CA 0.147 54.166 54.000 0.032 0.000 0.835 89 D CB -0.283 40.532 40.800 0.025 0.000 0.966 89 D HN 0.109 nan 8.370 nan 0.000 0.476 90 L N 0.776 122.000 121.223 0.000 0.000 2.046 90 L HA -0.138 4.205 4.340 0.005 0.000 0.208 90 L C 2.190 179.026 176.870 -0.056 0.000 1.077 90 L CA 1.318 56.131 54.840 -0.045 0.000 0.747 90 L CB -0.482 41.511 42.059 -0.110 0.000 0.896 90 L HN -0.140 nan 8.230 nan 0.000 0.432 91 V N -0.236 119.671 119.914 -0.013 0.000 2.295 91 V HA -0.357 3.766 4.120 0.005 0.000 0.246 91 V C 2.871 178.976 176.094 0.019 0.000 1.049 91 V CA 1.776 64.079 62.300 0.004 0.000 1.024 91 V CB -1.059 30.816 31.823 0.086 0.000 0.648 91 V HN 0.858 nan 8.190 nan 0.000 0.447 92 C N 0.544 119.866 119.300 0.036 0.000 2.432 92 C HA -0.015 4.448 4.460 0.005 0.000 0.280 92 C C 2.586 177.622 174.990 0.077 0.000 1.353 92 C CA 0.652 59.698 59.018 0.047 0.000 1.766 92 C CB -1.556 26.208 27.740 0.040 0.000 1.924 92 C HN 0.497 nan 8.230 nan 0.000 0.509 93 V N -0.138 119.831 119.914 0.092 0.000 2.649 93 V HA 0.033 4.156 4.120 0.005 0.000 0.248 93 V C 2.402 178.645 176.094 0.249 0.000 1.054 93 V CA 1.721 64.123 62.300 0.169 0.000 1.073 93 V CB -1.264 30.676 31.823 0.195 0.000 0.699 93 V HN 0.385 nan 8.190 nan 0.000 0.463 94 V N 1.048 121.027 119.914 0.108 0.000 2.358 94 V HA -0.203 3.920 4.120 0.005 0.000 0.246 94 V C 2.804 178.997 176.094 0.165 0.000 1.047 94 V CA 2.486 64.805 62.300 0.032 0.000 1.035 94 V CB -0.735 30.939 31.823 -0.247 0.000 0.658 94 V HN 0.612 nan 8.190 nan 0.000 0.452 95 E N -0.159 120.099 120.200 0.096 0.000 2.150 95 E HA -0.225 4.128 4.350 0.005 0.000 0.193 95 E C 2.288 178.965 176.600 0.128 0.000 0.985 95 E CA 0.867 57.318 56.400 0.086 0.000 0.814 95 E CB -0.162 29.566 29.700 0.047 0.000 0.752 95 E HN 0.366 nan 8.360 nan 0.000 0.466 96 K N 1.220 121.719 120.400 0.166 0.000 2.026 96 K HA -0.167 4.156 4.320 0.005 0.000 0.208 96 K C 1.910 178.652 176.600 0.236 0.000 1.048 96 K CA 1.134 57.522 56.287 0.168 0.000 0.929 96 K CB -0.372 32.227 32.500 0.164 0.000 0.713 96 K HN 0.161 nan 8.250 nan 0.000 0.439 97 F N 1.186 121.229 119.950 0.154 0.000 2.502 97 F HA 0.057 4.586 4.527 0.004 0.000 0.298 97 F C 1.749 177.695 175.800 0.243 0.000 1.111 97 F CA 0.963 59.099 58.000 0.227 0.000 1.445 97 F CB -0.098 39.100 39.000 0.330 0.000 1.081 97 F HN 0.081 nan 8.300 nan 0.000 0.558 98 A N -0.079 122.863 122.820 0.202 0.000 1.898 98 A HA -0.010 4.313 4.320 0.005 0.000 0.214 98 A C 2.236 179.820 177.584 -0.001 0.000 1.183 98 A CA 1.438 53.483 52.037 0.014 0.000 0.622 98 A CB -1.217 17.790 19.000 0.011 0.000 0.824 98 A HN 0.223 nan 8.150 nan 0.000 0.444 99 V N 1.069 120.999 119.914 0.026 0.000 2.392 99 V HA -0.323 3.800 4.120 0.005 0.000 0.249 99 V C 2.124 178.198 176.094 -0.033 0.000 1.059 99 V CA 2.314 64.615 62.300 0.002 0.000 1.051 99 V CB -1.237 30.597 31.823 0.018 0.000 0.658 99 V HN 0.645 nan 8.190 nan 0.000 0.455 100 N N -0.796 117.873 118.700 -0.052 0.000 2.205 100 N HA -0.193 4.550 4.740 0.005 0.000 0.186 100 N C 1.707 177.033 175.510 -0.307 0.000 1.015 100 N CA 1.443 54.395 53.050 -0.162 0.000 0.862 100 N CB -0.148 38.222 38.487 -0.195 0.000 0.986 100 N HN 0.632 nan 8.380 nan 0.000 0.429 101 H N -0.425 118.533 119.070 -0.187 0.000 2.520 101 H HA 0.218 4.777 4.556 0.005 0.000 0.279 101 H C 1.760 177.010 175.328 -0.129 0.000 0.990 101 H CA 0.327 56.278 56.048 -0.162 0.000 1.288 101 H CB 0.256 29.921 29.762 -0.162 0.000 1.446 101 H HN 0.130 nan 8.280 nan 0.000 0.538 102 I N 0.649 121.212 120.570 -0.012 0.000 2.286 102 I HA -0.241 3.932 4.170 0.005 0.000 0.248 102 I C 2.244 178.336 176.117 -0.043 0.000 1.115 102 I CA 1.719 63.003 61.300 -0.027 0.000 1.392 102 I CB -0.291 37.695 38.000 -0.024 0.000 1.065 102 I HN 0.415 nan 8.210 nan 0.000 0.418 103 T N -1.617 112.903 114.554 -0.058 0.000 2.962 103 T HA -0.142 4.211 4.350 0.005 0.000 0.270 103 T C 1.794 176.450 174.700 -0.072 0.000 1.088 103 T CA 0.871 62.936 62.100 -0.058 0.000 1.127 103 T CB -0.249 68.584 68.868 -0.060 0.000 0.883 103 T HN 0.149 nan 8.240 nan 0.000 0.493 104 R N 0.637 121.071 120.500 -0.111 0.000 2.334 104 R HA 0.281 4.624 4.340 0.005 0.000 0.220 104 R C 0.147 176.364 176.300 -0.137 0.000 0.917 104 R CA -0.113 55.903 56.100 -0.141 0.000 1.073 104 R CB 0.026 30.183 30.300 -0.238 0.000 1.056 104 R HN 0.122 nan 8.270 nan 0.000 0.506 105 K N -0.022 120.326 120.400 -0.085 0.000 3.167 105 K HA -0.162 4.161 4.320 0.005 0.000 0.272 105 K C -0.669 175.874 176.600 -0.096 0.000 1.137 105 K CA 0.580 56.835 56.287 -0.054 0.000 0.800 105 K CB -1.882 30.619 32.500 0.002 0.000 1.253 105 K HN 0.142 nan 8.250 nan 0.000 0.497 106 I N 1.727 122.229 120.570 -0.114 0.000 2.312 106 I HA 0.067 4.240 4.170 0.005 0.000 0.291 106 I C 1.507 177.629 176.117 0.008 0.000 1.031 106 I CA -0.322 60.922 61.300 -0.094 0.000 1.293 106 I CB 0.853 38.847 38.000 -0.009 0.000 1.403 106 I HN 0.221 nan 8.210 nan 0.000 0.484 107 S N 5.093 120.811 115.700 0.030 0.000 2.624 107 S HA 0.457 4.930 4.470 0.005 0.000 0.263 107 S C 1.327 175.974 174.600 0.077 0.000 1.287 107 S CA -0.047 58.180 58.200 0.045 0.000 0.990 107 S CB 1.486 64.719 63.200 0.054 0.000 0.950 107 S HN 0.674 nan 8.310 nan 0.000 0.561 108 A N 1.333 124.184 122.820 0.052 0.000 1.933 108 A HA 0.135 4.458 4.320 0.005 0.000 0.218 108 A C 2.387 180.046 177.584 0.124 0.000 1.175 108 A CA 1.836 53.913 52.037 0.066 0.000 0.628 108 A CB -1.704 17.311 19.000 0.025 0.000 0.814 108 A HN 1.339 nan 8.150 nan 0.000 0.444 109 A N -0.112 122.766 122.820 0.097 0.000 1.902 109 A HA -0.161 4.162 4.320 0.005 0.000 0.217 109 A C 1.914 179.569 177.584 0.120 0.000 1.181 109 A CA 1.600 53.696 52.037 0.098 0.000 0.623 109 A CB -0.501 18.545 19.000 0.076 0.000 0.818 109 A HN 0.646 nan 8.150 nan 0.000 0.443 110 E N -1.508 118.769 120.200 0.129 0.000 2.106 110 E HA -0.138 4.215 4.350 0.005 0.000 0.192 110 E C 1.729 178.416 176.600 0.144 0.000 0.984 110 E CA 1.054 57.535 56.400 0.135 0.000 0.806 110 E CB -0.256 29.521 29.700 0.128 0.000 0.750 110 E HN 0.688 nan 8.360 nan 0.000 0.458 111 F N 1.341 121.307 119.950 0.026 0.000 2.216 111 F HA -0.065 4.467 4.527 0.007 0.000 0.300 111 F C 2.173 177.999 175.800 0.044 0.000 1.085 111 F CA 1.510 59.520 58.000 0.016 0.000 1.326 111 F CB -0.205 38.780 39.000 -0.026 0.000 1.027 111 F HN -0.033 nan 8.300 nan 0.000 0.497 112 G N -0.168 108.755 108.800 0.205 0.000 2.559 112 G HA2 -0.221 3.742 3.960 0.005 0.000 0.216 112 G HA3 -0.221 3.742 3.960 0.005 0.000 0.216 112 G C 1.585 176.512 174.900 0.045 0.000 1.126 112 G CA 0.337 45.514 45.100 0.129 0.000 0.778 112 G HN 0.327 nan 8.290 nan 0.000 0.543 113 K N -0.469 119.945 120.400 0.023 0.000 2.362 113 K HA 0.032 4.355 4.320 0.005 0.000 0.200 113 K C 1.962 178.542 176.600 -0.034 0.000 1.046 113 K CA 0.216 56.511 56.287 0.014 0.000 0.952 113 K CB -0.033 32.494 32.500 0.045 0.000 0.753 113 K HN 0.326 nan 8.250 nan 0.000 0.466 114 I N 1.895 122.405 120.570 -0.101 0.000 2.830 114 I HA -0.188 3.985 4.170 0.005 0.000 0.263 114 I C 1.304 177.382 176.117 -0.066 0.000 1.230 114 I CA 0.975 62.196 61.300 -0.132 0.000 1.480 114 I CB -0.206 37.639 38.000 -0.257 0.000 1.095 114 I HN 0.131 nan 8.210 nan 0.000 0.455 115 N N 0.810 119.501 118.700 -0.015 0.000 2.166 115 N HA -0.121 4.622 4.740 0.005 0.000 0.186 115 N C 1.890 177.406 175.510 0.009 0.000 1.019 115 N CA 1.405 54.470 53.050 0.025 0.000 0.856 115 N CB -0.645 37.876 38.487 0.056 0.000 0.993 115 N HN 0.524 nan 8.380 nan 0.000 0.426 116 G N 1.970 110.769 108.800 -0.001 0.000 2.453 116 G HA2 -0.165 3.798 3.960 0.005 0.000 0.215 116 G HA3 -0.165 3.798 3.960 0.005 0.000 0.215 116 G C -0.734 174.150 174.900 -0.026 0.000 1.201 116 G CA 0.552 45.650 45.100 -0.004 0.000 0.784 116 G HN 0.333 nan 8.290 nan 0.000 0.545 117 P HA -0.041 nan 4.420 nan 0.000 0.215 117 P C 1.941 179.187 177.300 -0.091 0.000 1.153 117 P CA 0.736 63.787 63.100 -0.081 0.000 0.853 117 P CB -0.048 31.580 31.700 -0.119 0.000 0.788 118 I N -0.472 120.039 120.570 -0.098 0.000 2.226 118 I HA -0.277 3.896 4.170 0.005 0.000 0.245 118 I C 2.460 178.517 176.117 -0.100 0.000 1.100 118 I CA 1.548 62.761 61.300 -0.144 0.000 1.374 118 I CB -0.443 37.474 38.000 -0.138 0.000 1.057 118 I HN -0.047 nan 8.210 nan 0.000 0.413 119 K N 1.364 121.747 120.400 -0.028 0.000 2.057 119 K HA -0.207 4.116 4.320 0.005 0.000 0.207 119 K C 2.106 178.710 176.600 0.006 0.000 1.049 119 K CA 1.481 57.778 56.287 0.016 0.000 0.931 119 K CB 0.067 32.590 32.500 0.038 0.000 0.714 119 K HN 0.217 nan 8.250 nan 0.000 0.440 120 K N 0.037 120.427 120.400 -0.016 0.000 2.057 120 K HA -0.075 4.248 4.320 0.005 0.000 0.206 120 K C 2.010 178.593 176.600 -0.028 0.000 1.050 120 K CA 1.296 57.573 56.287 -0.017 0.000 0.935 120 K CB 0.003 32.487 32.500 -0.026 0.000 0.715 120 K HN -0.015 nan 8.250 nan 0.000 0.439 121 V N 2.022 121.901 119.914 -0.059 0.000 2.407 121 V HA -0.223 3.900 4.120 0.005 0.000 0.248 121 V C 2.223 178.290 176.094 -0.045 0.000 1.055 121 V CA 1.495 63.752 62.300 -0.072 0.000 1.049 121 V CB -0.403 31.346 31.823 -0.123 0.000 0.662 121 V HN 0.267 nan 8.190 nan 0.000 0.455 122 L N 0.082 121.282 121.223 -0.039 0.000 2.017 122 L HA -0.143 4.200 4.340 0.005 0.000 0.208 122 L C 2.715 179.666 176.870 0.135 0.000 1.073 122 L CA 1.609 56.481 54.840 0.053 0.000 0.745 122 L CB -0.745 41.346 42.059 0.053 0.000 0.894 122 L HN 0.355 nan 8.230 nan 0.000 0.432 123 A N -0.068 122.796 122.820 0.074 0.000 1.972 123 A HA -0.211 4.112 4.320 0.005 0.000 0.219 123 A C 2.478 180.069 177.584 0.012 0.000 1.169 123 A CA 1.798 53.864 52.037 0.050 0.000 0.635 123 A CB -0.648 18.373 19.000 0.036 0.000 0.810 123 A HN 0.544 nan 8.150 nan 0.000 0.446 124 S N -0.880 114.823 115.700 0.005 0.000 2.447 124 S HA -0.058 4.415 4.470 0.005 0.000 0.233 124 S C 1.315 175.900 174.600 -0.025 0.000 1.006 124 S CA 1.222 59.413 58.200 -0.016 0.000 0.957 124 S CB -0.070 63.116 63.200 -0.023 0.000 0.773 124 S HN 0.383 nan 8.310 nan 0.000 0.507 125 K N 1.323 121.723 120.400 0.001 0.000 2.399 125 K HA 0.305 4.628 4.320 0.005 0.000 0.204 125 K C -0.113 176.342 176.600 -0.243 0.000 1.023 125 K CA -0.054 56.210 56.287 -0.038 0.000 1.127 125 K CB -0.642 31.941 32.500 0.138 0.000 0.856 125 K HN 0.611 nan 8.250 nan 0.000 0.514 126 N N 0.147 118.738 118.700 -0.181 0.000 2.829 126 N HA -0.184 4.559 4.740 0.005 0.000 0.250 126 N C -1.125 174.167 175.510 -0.364 0.000 1.090 126 N CA 0.069 52.967 53.050 -0.253 0.000 0.781 126 N CB -1.130 37.181 38.487 -0.293 0.000 1.124 126 N HN 0.045 nan 8.380 nan 0.000 0.559 127 F N 1.395 121.288 119.950 -0.096 0.000 2.371 127 F HA 0.452 4.981 4.527 0.003 0.000 0.363 127 F C 1.573 177.427 175.800 0.090 0.000 1.122 127 F CA -0.191 57.728 58.000 -0.135 0.000 1.129 127 F CB 0.965 39.794 39.000 -0.285 0.000 1.173 127 F HN -0.009 nan 8.300 nan 0.000 0.489 128 G N 2.072 111.087 108.800 0.359 0.000 2.489 128 G HA2 0.010 3.973 3.960 0.005 0.000 0.271 128 G HA3 0.010 3.973 3.960 0.005 0.000 0.271 128 G C 0.687 175.762 174.900 0.291 0.000 1.427 128 G CA -0.389 44.875 45.100 0.274 0.000 1.057 128 G HN 0.520 nan 8.290 nan 0.000 0.532 129 D N -0.645 119.861 120.400 0.177 0.000 2.158 129 D HA -0.146 4.497 4.640 0.005 0.000 0.197 129 D C 2.092 178.463 176.300 0.117 0.000 0.995 129 D CA 1.238 55.317 54.000 0.132 0.000 0.846 129 D CB -0.068 40.781 40.800 0.081 0.000 0.941 129 D HN 0.529 nan 8.370 nan 0.000 0.456 130 K N -0.164 120.283 120.400 0.078 0.000 2.063 130 K HA -0.204 4.119 4.320 0.005 0.000 0.208 130 K C 2.068 178.609 176.600 -0.099 0.000 1.048 130 K CA 1.190 57.438 56.287 -0.065 0.000 0.928 130 K CB -0.199 32.184 32.500 -0.194 0.000 0.713 130 K HN 0.156 nan 8.250 nan 0.000 0.442 131 Y N 0.075 120.476 120.300 0.167 0.000 2.263 131 Y HA -0.030 4.522 4.550 0.003 0.000 0.292 131 Y C 2.376 178.448 175.900 0.287 0.000 1.130 131 Y CA 1.017 59.252 58.100 0.224 0.000 1.179 131 Y CB -0.359 38.268 38.460 0.278 0.000 0.998 131 Y HN 0.194 nan 8.280 nan 0.000 0.532 132 A N 0.393 123.423 122.820 0.349 0.000 1.930 132 A HA -0.217 4.106 4.320 0.005 0.000 0.217 132 A C 1.909 179.624 177.584 0.218 0.000 1.175 132 A CA 1.931 54.130 52.037 0.270 0.000 0.627 132 A CB -0.908 18.198 19.000 0.176 0.000 0.815 132 A HN 0.608 nan 8.150 nan 0.000 0.443 133 N N 0.027 118.810 118.700 0.139 0.000 2.188 133 N HA -0.048 4.695 4.740 0.005 0.000 0.184 133 N C 1.961 177.500 175.510 0.048 0.000 1.018 133 N CA 0.848 53.942 53.050 0.074 0.000 0.858 133 N CB -0.214 38.289 38.487 0.027 0.000 0.989 133 N HN 0.503 nan 8.380 nan 0.000 0.426 134 A N 0.608 123.447 122.820 0.032 0.000 1.902 134 A HA -0.129 4.194 4.320 0.005 0.000 0.217 134 A C 1.637 179.151 177.584 -0.116 0.000 1.181 134 A CA 1.014 53.003 52.037 -0.080 0.000 0.623 134 A CB -0.951 17.965 19.000 -0.139 0.000 0.818 134 A HN 0.413 nan 8.150 nan 0.000 0.443 135 W N -0.297 121.014 121.300 0.017 0.000 2.402 135 W HA 0.042 4.706 4.660 0.006 0.000 0.286 135 W C 2.678 179.205 176.519 0.015 0.000 1.221 135 W CA 1.247 58.602 57.345 0.017 0.000 1.257 135 W CB -0.094 29.388 29.460 0.037 0.000 1.120 135 W HN 0.389 nan 8.180 nan 0.000 0.551 136 A N 0.328 123.271 122.820 0.205 0.000 1.969 136 A HA -0.191 4.132 4.320 0.005 0.000 0.218 136 A C 1.878 179.500 177.584 0.064 0.000 1.169 136 A CA 1.583 53.700 52.037 0.133 0.000 0.635 136 A CB -0.507 18.553 19.000 0.100 0.000 0.810 136 A HN 0.302 nan 8.150 nan 0.000 0.445 137 K N -0.955 119.448 120.400 0.005 0.000 2.148 137 K HA -0.044 4.279 4.320 0.005 0.000 0.204 137 K C 1.839 178.388 176.600 -0.086 0.000 1.050 137 K CA 1.163 57.419 56.287 -0.051 0.000 0.942 137 K CB -0.264 32.183 32.500 -0.089 0.000 0.724 137 K HN 0.396 nan 8.250 nan 0.000 0.446 138 L N 0.859 122.014 121.223 -0.113 0.000 2.072 138 L HA -0.098 4.245 4.340 0.005 0.000 0.205 138 L C 1.926 178.756 176.870 -0.065 0.000 1.079 138 L CA 1.376 56.117 54.840 -0.166 0.000 0.752 138 L CB -0.200 41.697 42.059 -0.269 0.000 0.906 138 L HN -0.136 nan 8.230 nan 0.000 0.436 139 V N 0.231 120.196 119.914 0.085 0.000 2.490 139 V HA -0.261 3.862 4.120 0.005 0.000 0.250 139 V C 2.779 178.945 176.094 0.120 0.000 1.061 139 V CA 1.449 63.873 62.300 0.207 0.000 1.064 139 V CB -1.326 30.658 31.823 0.269 0.000 0.670 139 V HN 0.594 nan 8.190 nan 0.000 0.461 140 A N -0.267 122.578 122.820 0.042 0.000 2.019 140 A HA -0.124 4.199 4.320 0.005 0.000 0.219 140 A C 2.347 179.896 177.584 -0.058 0.000 1.164 140 A CA 1.768 53.807 52.037 0.003 0.000 0.644 140 A CB -0.484 18.510 19.000 -0.011 0.000 0.805 140 A HN 0.371 nan 8.150 nan 0.000 0.449 141 V N -0.521 119.327 119.914 -0.110 0.000 2.358 141 V HA -0.201 3.922 4.120 0.005 0.000 0.246 141 V C 2.524 178.508 176.094 -0.182 0.000 1.047 141 V CA 1.907 64.107 62.300 -0.167 0.000 1.035 141 V CB -0.681 30.991 31.823 -0.252 0.000 0.658 141 V HN 0.379 nan 8.190 nan 0.000 0.452 142 V N -0.405 119.389 119.914 -0.201 0.000 2.358 142 V HA -0.283 3.840 4.120 0.005 0.000 0.246 142 V C 2.434 178.362 176.094 -0.277 0.000 1.047 142 V CA 1.824 63.971 62.300 -0.255 0.000 1.035 142 V CB -0.744 30.895 31.823 -0.307 0.000 0.658 142 V HN 0.565 nan 8.190 nan 0.000 0.452 143 Q N 0.012 119.704 119.800 -0.181 0.000 2.170 143 Q HA -0.160 4.183 4.340 0.005 0.000 0.203 143 Q C 2.329 178.276 176.000 -0.089 0.000 0.976 143 Q CA 1.600 57.334 55.803 -0.114 0.000 0.858 143 Q CB -0.400 28.340 28.738 0.002 0.000 0.907 143 Q HN 0.680 nan 8.270 nan 0.000 0.433 144 A N 0.588 123.358 122.820 -0.083 0.000 2.121 144 A HA -0.001 4.322 4.320 0.005 0.000 0.218 144 A C 1.995 179.542 177.584 -0.061 0.000 1.154 144 A CA 1.373 53.374 52.037 -0.061 0.000 0.679 144 A CB -0.259 18.706 19.000 -0.060 0.000 0.795 144 A HN 0.355 nan 8.150 nan 0.000 0.458 145 A N -1.249 121.519 122.820 -0.087 0.000 2.308 145 A HA 0.570 4.893 4.320 0.005 0.000 0.217 145 A C 0.784 178.322 177.584 -0.077 0.000 1.216 145 A CA -0.164 51.831 52.037 -0.070 0.000 0.864 145 A CB -0.056 18.905 19.000 -0.066 0.000 0.902 145 A HN 0.391 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.165 121.223 -0.096 0.000 2.949 146 L HA 0.000 4.343 4.340 0.005 0.000 0.249 146 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 146 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502