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 1umo_1_A DATA FIRST_RESID 18 DATA SEQUENCE ELSEAERKAV QAMWARLYAN SEDVGVAILV RFFVNFPSAK QYFSQFKHME DATA SEQUENCE DPLEMERSPQ LRKHASRVMG ALNTVVENLH DPDKVSSVLA LVGKAHALKH DATA SEQUENCE KVEPVYFKIL SGVILEVVAE EFASDFPPET QRAWAKLRGL IYSHVTAAYK DATA SEQUENCE EVGW 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.573 176.600 -0.044 0.000 1.382 18 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 18 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 19 L N 3.314 124.501 121.223 -0.060 0.000 2.331 19 L HA 0.326 4.667 4.340 0.001 0.000 0.278 19 L C 0.673 177.512 176.870 -0.052 0.000 1.106 19 L CA -0.074 54.731 54.840 -0.059 0.000 0.824 19 L CB 1.439 43.451 42.059 -0.079 0.000 1.142 19 L HN 0.254 nan 8.230 nan 0.000 0.443 20 S N 1.203 116.880 115.700 -0.037 0.000 2.634 20 S HA 0.148 4.618 4.470 0.001 0.000 0.261 20 S C 0.936 175.518 174.600 -0.029 0.000 1.271 20 S CA -0.449 57.732 58.200 -0.031 0.000 0.985 20 S CB 0.987 64.175 63.200 -0.020 0.000 0.968 20 S HN 0.644 nan 8.310 nan 0.000 0.568 21 E N 0.772 120.958 120.200 -0.023 0.000 2.150 21 E HA 0.010 4.361 4.350 0.001 0.000 0.193 21 E C 2.040 178.642 176.600 0.003 0.000 0.985 21 E CA 1.566 57.959 56.400 -0.012 0.000 0.814 21 E CB -0.709 28.988 29.700 -0.005 0.000 0.752 21 E HN 0.761 nan 8.360 nan 0.000 0.466 22 A N 0.223 123.046 122.820 0.004 0.000 1.930 22 A HA -0.098 4.222 4.320 0.001 0.000 0.215 22 A C 1.962 179.558 177.584 0.019 0.000 1.176 22 A CA 1.267 53.312 52.037 0.014 0.000 0.632 22 A CB -0.333 18.674 19.000 0.011 0.000 0.819 22 A HN 0.217 nan 8.150 nan 0.000 0.445 23 E N -0.547 119.658 120.200 0.009 0.000 2.106 23 E HA -0.165 4.185 4.350 0.001 0.000 0.192 23 E C 2.264 178.870 176.600 0.012 0.000 0.984 23 E CA 0.957 57.365 56.400 0.014 0.000 0.806 23 E CB -0.085 29.614 29.700 -0.002 0.000 0.750 23 E HN 0.471 nan 8.360 nan 0.000 0.458 24 R N 1.062 121.557 120.500 -0.008 0.000 2.082 24 R HA -0.125 4.216 4.340 0.001 0.000 0.234 24 R C 2.126 178.434 176.300 0.013 0.000 1.136 24 R CA 1.634 57.723 56.100 -0.018 0.000 0.935 24 R CB -0.011 30.278 30.300 -0.019 0.000 0.842 24 R HN -0.045 nan 8.270 nan 0.000 0.430 25 K N -0.660 119.757 120.400 0.029 0.000 2.147 25 K HA -0.076 4.245 4.320 0.001 0.000 0.205 25 K C 1.961 178.603 176.600 0.070 0.000 1.049 25 K CA 1.269 57.583 56.287 0.045 0.000 0.936 25 K CB -0.045 32.480 32.500 0.041 0.000 0.722 25 K HN 0.220 nan 8.250 nan 0.000 0.446 26 A N 0.614 123.481 122.820 0.078 0.000 1.968 26 A HA -0.075 4.245 4.320 0.001 0.000 0.217 26 A C 2.265 179.964 177.584 0.192 0.000 1.169 26 A CA 1.031 53.140 52.037 0.119 0.000 0.638 26 A CB -0.353 18.712 19.000 0.108 0.000 0.812 26 A HN 0.056 nan 8.150 nan 0.000 0.446 27 V N -0.061 119.954 119.914 0.169 0.000 2.244 27 V HA -0.299 3.821 4.120 0.001 0.000 0.244 27 V C 2.604 178.830 176.094 0.220 0.000 1.042 27 V CA 2.214 64.640 62.300 0.211 0.000 1.006 27 V CB -0.890 30.913 31.823 -0.033 0.000 0.641 27 V HN 0.639 nan 8.190 nan 0.000 0.446 28 Q N -0.299 119.569 119.800 0.113 0.000 2.173 28 Q HA -0.268 4.073 4.340 0.001 0.000 0.208 28 Q C 2.259 178.369 176.000 0.184 0.000 0.989 28 Q CA 2.004 57.887 55.803 0.134 0.000 0.872 28 Q CB -0.386 28.389 28.738 0.062 0.000 0.909 28 Q HN 0.706 nan 8.270 nan 0.000 0.420 29 A N 0.179 123.093 122.820 0.156 0.000 1.930 29 A HA -0.109 4.212 4.320 0.001 0.000 0.215 29 A C 1.956 179.606 177.584 0.110 0.000 1.176 29 A CA 1.052 53.162 52.037 0.122 0.000 0.632 29 A CB -0.320 18.739 19.000 0.098 0.000 0.819 29 A HN 0.366 nan 8.150 nan 0.000 0.445 30 M N -1.254 118.447 119.600 0.169 0.000 2.077 30 M HA -0.076 4.405 4.480 0.001 0.000 0.261 30 M C 2.031 178.350 176.300 0.031 0.000 1.070 30 M CA 1.688 57.029 55.300 0.068 0.000 1.125 30 M CB -0.375 32.340 32.600 0.192 0.000 1.339 30 M HN 0.650 nan 8.290 nan 0.000 0.409 31 W N 1.056 122.428 121.300 0.121 0.000 2.305 31 W HA -0.333 4.327 4.660 0.001 0.000 0.308 31 W C 1.930 178.467 176.519 0.030 0.000 1.226 31 W CA 2.280 59.684 57.345 0.099 0.000 1.253 31 W CB -0.510 28.990 29.460 0.067 0.000 1.146 31 W HN 0.454 nan 8.180 nan 0.000 0.507 32 A N 0.828 123.680 122.820 0.053 0.000 1.972 32 A HA -0.216 4.105 4.320 0.001 0.000 0.219 32 A C 2.008 179.527 177.584 -0.107 0.000 1.169 32 A CA 1.811 53.840 52.037 -0.013 0.000 0.635 32 A CB -0.794 18.242 19.000 0.060 0.000 0.810 32 A HN 0.425 nan 8.150 nan 0.000 0.446 33 R N -0.399 119.995 120.500 -0.178 0.000 2.075 33 R HA 0.019 4.360 4.340 0.001 0.000 0.232 33 R C 2.021 178.131 176.300 -0.316 0.000 1.126 33 R CA 1.287 57.256 56.100 -0.218 0.000 0.963 33 R CB -0.521 29.574 30.300 -0.343 0.000 0.858 33 R HN 0.469 nan 8.270 nan 0.000 0.435 34 L N -0.609 120.276 121.223 -0.563 0.000 1.994 34 L HA -0.209 4.131 4.340 0.001 0.000 0.208 34 L C 2.277 178.928 176.870 -0.365 0.000 1.071 34 L CA 1.529 56.081 54.840 -0.480 0.000 0.745 34 L CB -0.542 41.145 42.059 -0.620 0.000 0.892 34 L HN 0.193 nan 8.230 nan 0.000 0.431 35 Y N 0.476 120.379 120.300 -0.661 0.000 2.583 35 Y HA 0.011 4.562 4.550 0.001 0.000 0.293 35 Y C 2.318 178.068 175.900 -0.251 0.000 1.157 35 Y CA 0.373 58.152 58.100 -0.534 0.000 1.315 35 Y CB -0.083 37.937 38.460 -0.734 0.000 1.021 35 Y HN 0.108 nan 8.280 nan 0.000 0.536 36 A N 0.120 122.861 122.820 -0.132 0.000 1.933 36 A HA -0.162 4.159 4.320 0.001 0.000 0.218 36 A C 1.213 178.717 177.584 -0.133 0.000 1.175 36 A CA 1.555 53.537 52.037 -0.091 0.000 0.628 36 A CB -0.330 18.650 19.000 -0.033 0.000 0.814 36 A HN 0.469 nan 8.150 nan 0.000 0.444 37 N N -0.210 118.405 118.700 -0.141 0.000 2.914 37 N HA 0.138 4.879 4.740 0.001 0.000 0.304 37 N C 0.571 175.963 175.510 -0.197 0.000 1.727 37 N CA 0.416 53.386 53.050 -0.133 0.000 0.986 37 N CB 1.103 39.556 38.487 -0.057 0.000 1.297 37 N HN 0.363 nan 8.380 nan 0.000 0.490 38 S N 1.408 116.901 115.700 -0.345 0.000 2.348 38 S HA -0.134 4.336 4.470 0.001 0.000 0.221 38 S C 1.546 176.008 174.600 -0.231 0.000 1.033 38 S CA 1.451 59.390 58.200 -0.436 0.000 1.010 38 S CB 0.248 62.894 63.200 -0.924 0.000 0.891 38 S HN 0.425 nan 8.310 nan 0.000 0.442 39 E N 0.286 120.375 120.200 -0.185 0.000 2.152 39 E HA -0.063 4.288 4.350 0.001 0.000 0.192 39 E C 1.775 178.334 176.600 -0.068 0.000 0.983 39 E CA 1.026 57.367 56.400 -0.098 0.000 0.818 39 E CB -0.065 29.589 29.700 -0.078 0.000 0.758 39 E HN 0.476 nan 8.360 nan 0.000 0.467 40 D N 0.030 120.384 120.400 -0.077 0.000 2.144 40 D HA -0.128 4.513 4.640 0.001 0.000 0.199 40 D C 1.911 178.184 176.300 -0.044 0.000 0.984 40 D CA 0.881 54.848 54.000 -0.055 0.000 0.834 40 D CB 0.061 40.827 40.800 -0.056 0.000 0.955 40 D HN 0.047 nan 8.370 nan 0.000 0.465 41 V N 0.540 120.422 119.914 -0.053 0.000 2.446 41 V HA -0.036 4.084 4.120 0.001 0.000 0.244 41 V C 2.542 178.627 176.094 -0.015 0.000 1.039 41 V CA 1.661 63.942 62.300 -0.031 0.000 1.045 41 V CB -0.734 31.061 31.823 -0.047 0.000 0.681 41 V HN 0.193 nan 8.190 nan 0.000 0.459 42 G N 0.788 109.577 108.800 -0.018 0.000 2.469 42 G HA2 -0.252 3.708 3.960 0.001 0.000 0.219 42 G HA3 -0.252 3.708 3.960 0.001 0.000 0.219 42 G C 1.752 176.662 174.900 0.016 0.000 1.150 42 G CA 1.781 46.890 45.100 0.014 0.000 0.763 42 G HN 0.590 nan 8.290 nan 0.000 0.561 43 V N -1.378 118.538 119.914 0.002 0.000 2.591 43 V HA 0.326 4.447 4.120 0.001 0.000 0.249 43 V C 2.886 178.980 176.094 0.000 0.000 1.053 43 V CA 1.538 63.840 62.300 0.003 0.000 1.068 43 V CB -0.679 31.137 31.823 -0.012 0.000 0.689 43 V HN 0.409 nan 8.190 nan 0.000 0.462 44 A N 1.150 123.967 122.820 -0.005 0.000 1.883 44 A HA -0.132 4.189 4.320 0.001 0.000 0.217 44 A C 2.186 179.778 177.584 0.012 0.000 1.186 44 A CA 2.430 54.466 52.037 -0.002 0.000 0.624 44 A CB -0.760 18.234 19.000 -0.010 0.000 0.822 44 A HN 0.587 nan 8.150 nan 0.000 0.444 45 I N -0.222 120.356 120.570 0.012 0.000 2.127 45 I HA -0.276 3.895 4.170 0.001 0.000 0.241 45 I C 2.397 178.520 176.117 0.011 0.000 1.075 45 I CA 1.317 62.625 61.300 0.013 0.000 1.334 45 I CB -0.301 37.703 38.000 0.006 0.000 1.040 45 I HN 0.301 nan 8.210 nan 0.000 0.405 46 L N -0.378 120.839 121.223 -0.011 0.000 2.093 46 L HA -0.162 4.179 4.340 0.001 0.000 0.208 46 L C 2.555 179.412 176.870 -0.022 0.000 1.085 46 L CA 0.888 55.682 54.840 -0.075 0.000 0.755 46 L CB -0.634 41.420 42.059 -0.009 0.000 0.904 46 L HN 0.127 nan 8.230 nan 0.000 0.435 47 V N -0.102 119.839 119.914 0.044 0.000 2.358 47 V HA -0.246 3.874 4.120 0.001 0.000 0.246 47 V C 2.655 178.796 176.094 0.078 0.000 1.047 47 V CA 1.627 63.970 62.300 0.072 0.000 1.035 47 V CB -0.552 31.286 31.823 0.026 0.000 0.658 47 V HN 0.398 nan 8.190 nan 0.000 0.452 48 R N -0.780 119.764 120.500 0.073 0.000 2.096 48 R HA -0.182 4.158 4.340 0.001 0.000 0.235 48 R C 2.171 178.574 176.300 0.172 0.000 1.127 48 R CA 1.777 57.933 56.100 0.093 0.000 0.968 48 R CB -0.382 29.969 30.300 0.084 0.000 0.861 48 R HN 0.480 nan 8.270 nan 0.000 0.440 49 F N 0.153 120.094 119.950 -0.014 0.000 2.051 49 F HA -0.147 4.381 4.527 0.001 0.000 0.296 49 F C 1.479 177.339 175.800 0.100 0.000 1.122 49 F CA 1.431 59.435 58.000 0.007 0.000 1.201 49 F CB -0.593 38.242 39.000 -0.274 0.000 0.978 49 F HN -0.069 nan 8.300 nan 0.000 0.472 50 F N 0.009 119.923 119.950 -0.060 0.000 2.234 50 F HA -0.092 4.436 4.527 0.001 0.000 0.299 50 F C 2.404 178.149 175.800 -0.092 0.000 1.087 50 F CA 0.982 58.879 58.000 -0.171 0.000 1.340 50 F CB -1.451 37.498 39.000 -0.084 0.000 1.031 50 F HN -0.154 nan 8.300 nan 0.000 0.500 51 V N 0.258 120.236 119.914 0.108 0.000 2.270 51 V HA -0.255 3.866 4.120 0.001 0.000 0.245 51 V C 1.998 178.054 176.094 -0.063 0.000 1.043 51 V CA 1.905 64.219 62.300 0.024 0.000 1.014 51 V CB -0.574 31.254 31.823 0.009 0.000 0.645 51 V HN 0.283 nan 8.190 nan 0.000 0.447 52 N N -0.783 117.846 118.700 -0.117 0.000 2.494 52 N HA 0.025 4.766 4.740 0.001 0.000 0.182 52 N C -0.069 174.918 175.510 -0.872 0.000 1.076 52 N CA 0.688 53.487 53.050 -0.418 0.000 0.908 52 N CB 0.108 38.366 38.487 -0.382 0.000 0.967 52 N HN 0.475 nan 8.380 nan 0.000 0.449 53 F N -0.457 119.471 119.950 -0.037 0.000 2.794 53 F HA 0.349 4.876 4.527 0.001 0.000 0.353 53 F C -1.841 173.932 175.800 -0.045 0.000 1.371 53 F CA -1.839 56.137 58.000 -0.040 0.000 1.173 53 F CB 1.951 40.915 39.000 -0.061 0.000 1.693 53 F HN -0.197 nan 8.300 nan 0.000 0.606 54 P HA -0.180 nan 4.420 nan 0.000 0.219 54 P C 1.722 179.066 177.300 0.074 0.000 1.146 54 P CA 1.578 64.718 63.100 0.066 0.000 0.808 54 P CB 0.089 31.804 31.700 0.026 0.000 0.779 55 S N -0.367 115.410 115.700 0.129 0.000 2.419 55 S HA -0.083 4.388 4.470 0.001 0.000 0.233 55 S C 2.050 176.670 174.600 0.033 0.000 1.016 55 S CA 1.034 59.303 58.200 0.115 0.000 0.974 55 S CB -1.294 62.051 63.200 0.241 0.000 0.786 55 S HN 0.145 nan 8.310 nan 0.000 0.492 56 A N 2.614 125.482 122.820 0.081 0.000 2.066 56 A HA 0.007 4.328 4.320 0.001 0.000 0.218 56 A C 2.151 179.929 177.584 0.323 0.000 1.157 56 A CA 1.306 53.354 52.037 0.018 0.000 0.670 56 A CB -0.541 18.369 19.000 -0.150 0.000 0.804 56 A HN 0.747 nan 8.150 nan 0.000 0.453 57 K N 0.562 121.053 120.400 0.153 0.000 2.426 57 K HA -0.066 4.255 4.320 0.001 0.000 0.193 57 K C 1.751 178.264 176.600 -0.144 0.000 1.028 57 K CA 0.841 57.043 56.287 -0.141 0.000 1.047 57 K CB -0.217 32.011 32.500 -0.454 0.000 0.821 57 K HN 0.655 nan 8.250 nan 0.000 0.513 58 Q N 0.395 120.094 119.800 -0.168 0.000 2.181 58 Q HA -0.210 4.130 4.340 0.001 0.000 0.205 58 Q C 0.816 176.636 176.000 -0.301 0.000 0.980 58 Q CA 1.419 57.059 55.803 -0.273 0.000 0.862 58 Q CB -0.589 27.932 28.738 -0.362 0.000 0.905 58 Q HN 0.562 nan 8.270 nan 0.000 0.429 59 Y N -0.327 119.903 120.300 -0.116 0.000 2.571 59 Y HA 0.034 4.585 4.550 0.001 0.000 0.294 59 Y C 0.136 175.684 175.900 -0.586 0.000 1.141 59 Y CA 0.021 57.938 58.100 -0.305 0.000 1.308 59 Y CB 0.218 38.461 38.460 -0.362 0.000 1.002 59 Y HN 0.013 nan 8.280 nan 0.000 0.551 60 F N -0.277 119.453 119.950 -0.366 0.000 2.332 60 F HA 0.194 4.721 4.527 0.001 0.000 0.368 60 F C 1.264 176.684 175.800 -0.633 0.000 1.110 60 F CA -0.814 56.793 58.000 -0.654 0.000 1.087 60 F CB 1.141 39.271 39.000 -1.450 0.000 1.235 60 F HN -0.162 nan 8.300 nan 0.000 0.470 61 S N 0.886 116.437 115.700 -0.247 0.000 2.474 61 S HA -0.136 4.335 4.470 0.001 0.000 0.235 61 S C 1.510 176.055 174.600 -0.092 0.000 0.997 61 S CA 0.796 58.909 58.200 -0.145 0.000 0.949 61 S CB -0.040 63.118 63.200 -0.070 0.000 0.766 61 S HN 0.579 nan 8.310 nan 0.000 0.517 62 Q N 0.377 120.102 119.800 -0.126 0.000 2.392 62 Q HA 0.272 4.613 4.340 0.001 0.000 0.203 62 Q C 0.336 176.321 176.000 -0.024 0.000 0.917 62 Q CA 0.384 56.208 55.803 0.035 0.000 0.939 62 Q CB 0.102 28.919 28.738 0.130 0.000 1.063 62 Q HN 0.951 nan 8.270 nan 0.000 0.516 63 F N -2.428 117.328 119.950 -0.323 0.000 2.856 63 F HA 0.350 4.877 4.527 0.001 0.000 0.333 63 F C 1.046 176.457 175.800 -0.648 0.000 1.200 63 F CA -0.739 56.910 58.000 -0.586 0.000 1.128 63 F CB -0.242 38.522 39.000 -0.394 0.000 1.172 63 F HN -0.177 nan 8.300 nan 0.000 0.511 64 K N 0.706 120.715 120.400 -0.652 0.000 2.286 64 K HA -0.243 4.078 4.320 0.001 0.000 0.203 64 K C 0.562 177.006 176.600 -0.260 0.000 1.045 64 K CA 2.381 58.441 56.287 -0.378 0.000 0.935 64 K CB -1.011 31.355 32.500 -0.223 0.000 0.737 64 K HN 0.680 nan 8.250 nan 0.000 0.460 65 H N -1.154 117.901 119.070 -0.024 0.000 2.586 65 H HA 0.375 4.931 4.556 0.001 0.000 0.273 65 H C 0.315 175.647 175.328 0.006 0.000 0.997 65 H CA -0.618 55.424 56.048 -0.010 0.000 1.177 65 H CB -0.076 29.680 29.762 -0.009 0.000 1.471 65 H HN -0.036 nan 8.280 nan 0.000 0.538 66 M N 1.577 121.156 119.600 -0.036 0.000 2.235 66 M HA 0.131 4.612 4.480 0.001 0.000 0.351 66 M C 0.274 176.574 176.300 0.001 0.000 1.178 66 M CA 0.476 55.787 55.300 0.018 0.000 1.143 66 M CB 1.220 33.809 32.600 -0.018 0.000 1.530 66 M HN 0.411 nan 8.290 nan 0.000 0.461 67 E N -0.310 119.896 120.200 0.011 0.000 2.467 67 E HA 0.059 4.409 4.350 0.001 0.000 0.213 67 E C -0.533 176.066 176.600 -0.001 0.000 0.823 67 E CA -0.188 56.214 56.400 0.004 0.000 1.233 67 E CB 0.491 30.196 29.700 0.008 0.000 1.233 67 E HN 0.540 nan 8.360 nan 0.000 0.585 68 D N 2.833 123.232 120.400 -0.001 0.000 2.343 68 D HA 0.042 4.683 4.640 0.001 0.000 0.255 68 D C -1.441 174.850 176.300 -0.014 0.000 1.187 68 D CA -2.439 51.557 54.000 -0.006 0.000 0.875 68 D CB 1.427 42.225 40.800 -0.003 0.000 1.136 68 D HN -0.151 nan 8.370 nan 0.000 0.469 69 P HA -0.136 nan 4.420 nan 0.000 0.218 69 P C 1.729 179.014 177.300 -0.024 0.000 1.149 69 P CA 0.835 63.926 63.100 -0.016 0.000 0.817 69 P CB 0.319 32.014 31.700 -0.009 0.000 0.785 70 L N -0.619 120.592 121.223 -0.020 0.000 2.201 70 L HA -0.120 4.221 4.340 0.001 0.000 0.212 70 L C 2.690 179.545 176.870 -0.025 0.000 1.105 70 L CA 1.374 56.201 54.840 -0.021 0.000 0.775 70 L CB -0.915 41.134 42.059 -0.016 0.000 0.913 70 L HN 0.012 nan 8.230 nan 0.000 0.440 71 E N 0.319 120.504 120.200 -0.025 0.000 2.158 71 E HA -0.127 4.223 4.350 0.001 0.000 0.191 71 E C 2.283 178.848 176.600 -0.057 0.000 0.982 71 E CA 0.951 57.334 56.400 -0.027 0.000 0.823 71 E CB 0.041 29.734 29.700 -0.011 0.000 0.766 71 E HN 0.310 nan 8.360 nan 0.000 0.468 72 M N 0.074 119.626 119.600 -0.080 0.000 2.077 72 M HA -0.126 4.355 4.480 0.001 0.000 0.261 72 M C 2.301 178.526 176.300 -0.126 0.000 1.070 72 M CA 1.690 56.899 55.300 -0.152 0.000 1.125 72 M CB -0.446 32.068 32.600 -0.143 0.000 1.339 72 M HN 0.165 nan 8.290 nan 0.000 0.409 73 E N 0.573 120.730 120.200 -0.072 0.000 2.196 73 E HA -0.307 4.044 4.350 0.001 0.000 0.222 73 E C 1.874 178.442 176.600 -0.055 0.000 1.072 73 E CA 1.814 58.182 56.400 -0.052 0.000 0.902 73 E CB 0.146 29.824 29.700 -0.036 0.000 0.780 73 E HN 0.338 nan 8.360 nan 0.000 0.467 74 R N 0.300 120.769 120.500 -0.051 0.000 2.062 74 R HA 0.029 4.369 4.340 0.001 0.000 0.213 74 R C 1.267 177.540 176.300 -0.044 0.000 1.214 74 R CA 0.881 56.959 56.100 -0.037 0.000 0.951 74 R CB -1.526 28.760 30.300 -0.023 0.000 0.804 74 R HN 0.169 nan 8.270 nan 0.000 0.473 75 S N 2.407 118.080 115.700 -0.044 0.000 3.415 75 S HA -0.089 4.382 4.470 0.001 0.000 0.257 75 S C -1.802 172.787 174.600 -0.019 0.000 0.773 75 S CA -0.269 57.908 58.200 -0.039 0.000 1.382 75 S CB -0.283 62.843 63.200 -0.123 0.000 1.146 75 S HN 0.105 nan 8.310 nan 0.000 0.432 76 P HA -0.130 nan 4.420 nan 0.000 0.224 76 P C 1.195 178.523 177.300 0.046 0.000 1.142 76 P CA 1.084 64.197 63.100 0.020 0.000 0.778 76 P CB 0.122 31.835 31.700 0.023 0.000 0.764 77 Q N -1.591 118.245 119.800 0.061 0.000 2.403 77 Q HA 0.012 4.353 4.340 0.001 0.000 0.203 77 Q C 1.538 177.616 176.000 0.131 0.000 0.932 77 Q CA 0.434 56.306 55.803 0.114 0.000 0.945 77 Q CB -0.323 28.502 28.738 0.144 0.000 1.045 77 Q HN 0.121 nan 8.270 nan 0.000 0.511 78 L N -0.371 120.872 121.223 0.034 0.000 2.269 78 L HA 0.128 4.468 4.340 0.001 0.000 0.200 78 L C 1.659 178.555 176.870 0.043 0.000 1.069 78 L CA 1.167 55.987 54.840 -0.034 0.000 0.804 78 L CB -0.392 41.531 42.059 -0.227 0.000 0.987 78 L HN 0.208 nan 8.230 nan 0.000 0.468 79 R N 0.451 120.966 120.500 0.024 0.000 2.152 79 R HA -0.159 4.182 4.340 0.001 0.000 0.232 79 R C 1.992 178.325 176.300 0.054 0.000 1.117 79 R CA 0.738 56.853 56.100 0.026 0.000 0.981 79 R CB -0.378 29.926 30.300 0.007 0.000 0.870 79 R HN 0.374 nan 8.270 nan 0.000 0.451 80 K N 0.695 121.146 120.400 0.085 0.000 2.031 80 K HA -0.157 4.164 4.320 0.001 0.000 0.205 80 K C 1.995 178.680 176.600 0.141 0.000 1.049 80 K CA 1.234 57.581 56.287 0.101 0.000 0.939 80 K CB -0.390 32.175 32.500 0.108 0.000 0.717 80 K HN 0.259 nan 8.250 nan 0.000 0.438 81 H N 0.621 119.765 119.070 0.124 0.000 2.293 81 H HA -0.080 4.476 4.556 0.001 0.000 0.300 81 H C 1.786 177.208 175.328 0.156 0.000 1.082 81 H CA 1.966 58.119 56.048 0.174 0.000 1.308 81 H CB -0.047 29.874 29.762 0.265 0.000 1.375 81 H HN 0.306 nan 8.280 nan 0.000 0.495 82 A N 0.676 123.575 122.820 0.132 0.000 1.971 82 A HA -0.267 4.054 4.320 0.001 0.000 0.222 82 A C 2.816 180.403 177.584 0.005 0.000 1.182 82 A CA 2.662 54.733 52.037 0.057 0.000 0.649 82 A CB -1.055 17.989 19.000 0.073 0.000 0.818 82 A HN 0.693 nan 8.150 nan 0.000 0.458 83 S N -1.178 114.533 115.700 0.017 0.000 2.423 83 S HA -0.130 4.341 4.470 0.001 0.000 0.231 83 S C 2.001 176.630 174.600 0.048 0.000 1.014 83 S CA 1.383 59.603 58.200 0.033 0.000 0.965 83 S CB -0.254 62.965 63.200 0.032 0.000 0.785 83 S HN 0.494 nan 8.310 nan 0.000 0.495 84 R N 0.492 120.978 120.500 -0.023 0.000 2.119 84 R HA 0.270 4.611 4.340 0.001 0.000 0.222 84 R C 2.179 178.470 176.300 -0.016 0.000 1.088 84 R CA 1.068 57.159 56.100 -0.015 0.000 0.984 84 R CB -0.742 29.540 30.300 -0.031 0.000 0.884 84 R HN 0.368 nan 8.270 nan 0.000 0.447 85 V N 0.421 120.273 119.914 -0.102 0.000 2.270 85 V HA -0.263 3.858 4.120 0.001 0.000 0.245 85 V C 2.226 178.397 176.094 0.128 0.000 1.043 85 V CA 1.584 63.886 62.300 0.003 0.000 1.014 85 V CB -0.357 31.455 31.823 -0.018 0.000 0.645 85 V HN 0.291 nan 8.190 nan 0.000 0.447 86 M N 0.347 120.064 119.600 0.196 0.000 2.149 86 M HA -0.140 4.341 4.480 0.001 0.000 0.261 86 M C 2.312 178.883 176.300 0.453 0.000 1.064 86 M CA 2.158 57.709 55.300 0.417 0.000 1.102 86 M CB -1.717 31.113 32.600 0.383 0.000 1.369 86 M HN 0.485 nan 8.290 nan 0.000 0.408 87 G N -0.293 108.690 108.800 0.305 0.000 2.418 87 G HA2 -0.048 3.913 3.960 0.001 0.000 0.217 87 G HA3 -0.048 3.913 3.960 0.001 0.000 0.217 87 G C 1.621 176.587 174.900 0.111 0.000 1.158 87 G CA 1.069 46.309 45.100 0.234 0.000 0.771 87 G HN 0.557 nan 8.290 nan 0.000 0.545 88 A N 0.041 122.912 122.820 0.085 0.000 2.016 88 A HA 0.307 4.627 4.320 0.001 0.000 0.217 88 A C 2.371 179.923 177.584 -0.054 0.000 1.162 88 A CA 0.667 52.720 52.037 0.027 0.000 0.662 88 A CB -0.203 18.834 19.000 0.062 0.000 0.812 88 A HN 0.347 nan 8.150 nan 0.000 0.450 89 L N -0.601 120.585 121.223 -0.061 0.000 2.044 89 L HA -0.166 4.175 4.340 0.001 0.000 0.205 89 L C 2.516 179.050 176.870 -0.560 0.000 1.075 89 L CA 1.493 56.163 54.840 -0.282 0.000 0.747 89 L CB -0.583 41.342 42.059 -0.223 0.000 0.903 89 L HN 0.492 nan 8.230 nan 0.000 0.435 90 N N -0.034 118.446 118.700 -0.367 0.000 2.069 90 N HA -0.231 4.509 4.740 0.001 0.000 0.196 90 N C 1.641 176.958 175.510 -0.320 0.000 1.024 90 N CA 2.409 55.239 53.050 -0.366 0.000 0.869 90 N CB -0.238 38.127 38.487 -0.202 0.000 1.035 90 N HN 0.135 nan 8.380 nan 0.000 0.434 91 T N -0.378 114.059 114.554 -0.195 0.000 2.759 91 T HA -0.095 4.256 4.350 0.001 0.000 0.269 91 T C 1.897 176.481 174.700 -0.193 0.000 1.042 91 T CA 1.336 63.348 62.100 -0.147 0.000 1.140 91 T CB -0.331 68.489 68.868 -0.080 0.000 0.864 91 T HN 0.068 nan 8.240 nan 0.000 0.455 92 V N 0.864 120.622 119.914 -0.260 0.000 2.270 92 V HA -0.125 3.996 4.120 0.001 0.000 0.245 92 V C 2.636 178.528 176.094 -0.337 0.000 1.043 92 V CA 1.288 63.416 62.300 -0.287 0.000 1.014 92 V CB -0.773 30.859 31.823 -0.318 0.000 0.645 92 V HN 0.289 nan 8.190 nan 0.000 0.447 93 V N -0.050 119.564 119.914 -0.499 0.000 2.343 93 V HA -0.270 3.851 4.120 0.001 0.000 0.247 93 V C 2.454 178.379 176.094 -0.281 0.000 1.051 93 V CA 2.077 64.082 62.300 -0.491 0.000 1.036 93 V CB -0.657 30.658 31.823 -0.846 0.000 0.654 93 V HN 0.621 nan 8.190 nan 0.000 0.451 94 E N 0.033 120.089 120.200 -0.240 0.000 2.204 94 E HA -0.170 4.181 4.350 0.001 0.000 0.194 94 E C 1.078 177.620 176.600 -0.096 0.000 0.989 94 E CA 1.227 57.549 56.400 -0.129 0.000 0.824 94 E CB -0.143 29.492 29.700 -0.108 0.000 0.756 94 E HN 0.672 nan 8.360 nan 0.000 0.477 95 N N -0.058 118.573 118.700 -0.114 0.000 2.321 95 N HA 0.143 4.884 4.740 0.001 0.000 0.242 95 N C 0.744 176.212 175.510 -0.070 0.000 1.141 95 N CA -0.155 52.851 53.050 -0.073 0.000 0.864 95 N CB 0.504 38.943 38.487 -0.080 0.000 1.100 95 N HN 0.007 nan 8.380 nan 0.000 0.510 96 L N -0.067 121.105 121.223 -0.085 0.000 2.376 96 L HA -0.108 4.233 4.340 0.001 0.000 0.219 96 L C 2.202 179.049 176.870 -0.039 0.000 1.133 96 L CA 0.795 55.578 54.840 -0.094 0.000 0.816 96 L CB -0.313 41.672 42.059 -0.124 0.000 0.933 96 L HN 0.549 nan 8.230 nan 0.000 0.449 97 H N -0.158 118.863 119.070 -0.081 0.000 2.457 97 H HA -0.085 4.471 4.556 0.001 0.000 0.294 97 H C 0.168 175.462 175.328 -0.056 0.000 1.064 97 H CA 0.931 56.944 56.048 -0.059 0.000 1.330 97 H CB 0.428 30.162 29.762 -0.047 0.000 1.395 97 H HN 0.174 nan 8.280 nan 0.000 0.541 98 D N 0.212 120.648 120.400 0.061 0.000 2.477 98 D HA 0.162 4.803 4.640 0.001 0.000 0.239 98 D C -1.905 174.373 176.300 -0.036 0.000 1.102 98 D CA -2.313 51.700 54.000 0.021 0.000 0.901 98 D CB 1.385 42.213 40.800 0.048 0.000 1.026 98 D HN 0.096 nan 8.370 nan 0.000 0.515 99 P HA -0.089 nan 4.420 nan 0.000 0.219 99 P C 0.761 178.040 177.300 -0.034 0.000 1.146 99 P CA 0.738 63.800 63.100 -0.062 0.000 0.808 99 P CB 0.532 32.199 31.700 -0.055 0.000 0.779 100 D N -0.582 119.805 120.400 -0.021 0.000 2.117 100 D HA -0.142 4.499 4.640 0.001 0.000 0.198 100 D C 1.883 178.173 176.300 -0.016 0.000 0.982 100 D CA 1.219 55.213 54.000 -0.009 0.000 0.828 100 D CB -0.338 40.457 40.800 -0.007 0.000 0.967 100 D HN 0.105 nan 8.370 nan 0.000 0.464 101 K N 0.793 121.178 120.400 -0.026 0.000 2.097 101 K HA -0.107 4.214 4.320 0.001 0.000 0.205 101 K C 2.000 178.565 176.600 -0.058 0.000 1.050 101 K CA 0.841 57.106 56.287 -0.035 0.000 0.938 101 K CB -0.085 32.395 32.500 -0.034 0.000 0.718 101 K HN 0.145 nan 8.250 nan 0.000 0.442 102 V N -2.507 117.355 119.914 -0.086 0.000 2.323 102 V HA -0.115 4.006 4.120 0.001 0.000 0.244 102 V C 2.019 178.037 176.094 -0.127 0.000 1.041 102 V CA 1.914 64.129 62.300 -0.141 0.000 1.025 102 V CB -0.789 30.908 31.823 -0.211 0.000 0.656 102 V HN 0.224 nan 8.190 nan 0.000 0.451 103 S N 1.195 116.857 115.700 -0.064 0.000 2.372 103 S HA -0.263 4.208 4.470 0.001 0.000 0.227 103 S C 2.287 176.926 174.600 0.064 0.000 1.044 103 S CA 2.481 60.746 58.200 0.109 0.000 1.050 103 S CB -0.620 62.666 63.200 0.144 0.000 0.901 103 S HN 1.019 nan 8.310 nan 0.000 0.447 104 S N 0.644 116.350 115.700 0.011 0.000 2.355 104 S HA -0.050 4.421 4.470 0.001 0.000 0.222 104 S C 1.905 176.502 174.600 -0.006 0.000 1.031 104 S CA 1.351 59.551 58.200 0.001 0.000 0.993 104 S CB -0.686 62.509 63.200 -0.008 0.000 0.859 104 S HN 0.282 nan 8.310 nan 0.000 0.453 105 V N 2.148 122.050 119.914 -0.021 0.000 2.287 105 V HA -0.112 4.009 4.120 0.001 0.000 0.248 105 V C 2.593 178.679 176.094 -0.013 0.000 1.053 105 V CA 1.966 64.253 62.300 -0.022 0.000 1.027 105 V CB -0.801 30.993 31.823 -0.049 0.000 0.646 105 V HN 0.499 nan 8.190 nan 0.000 0.447 106 L N -0.335 120.874 121.223 -0.024 0.000 2.291 106 L HA -0.039 4.302 4.340 0.001 0.000 0.214 106 L C 2.541 179.410 176.870 -0.002 0.000 1.120 106 L CA 1.017 55.845 54.840 -0.020 0.000 0.799 106 L CB -0.577 41.451 42.059 -0.052 0.000 0.925 106 L HN 0.359 nan 8.230 nan 0.000 0.446 107 A N -0.367 122.457 122.820 0.007 0.000 1.930 107 A HA -0.109 4.212 4.320 0.001 0.000 0.215 107 A C 2.095 179.665 177.584 -0.023 0.000 1.176 107 A CA 0.818 52.844 52.037 -0.017 0.000 0.632 107 A CB -0.354 18.636 19.000 -0.017 0.000 0.819 107 A HN 0.214 nan 8.150 nan 0.000 0.445 108 L N -0.100 121.120 121.223 -0.005 0.000 2.046 108 L HA -0.129 4.212 4.340 0.001 0.000 0.208 108 L C 2.573 179.463 176.870 0.033 0.000 1.077 108 L CA 1.576 56.416 54.840 0.001 0.000 0.747 108 L CB -0.710 41.355 42.059 0.010 0.000 0.896 108 L HN 0.213 nan 8.230 nan 0.000 0.432 109 V N -0.659 119.303 119.914 0.081 0.000 2.358 109 V HA -0.179 3.942 4.120 0.001 0.000 0.246 109 V C 2.540 178.786 176.094 0.252 0.000 1.047 109 V CA 1.624 64.058 62.300 0.224 0.000 1.035 109 V CB -1.413 30.539 31.823 0.215 0.000 0.658 109 V HN 0.569 nan 8.190 nan 0.000 0.452 110 G N -0.085 108.738 108.800 0.037 0.000 2.480 110 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 110 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 110 G C 1.658 176.447 174.900 -0.185 0.000 1.200 110 G CA 1.207 46.274 45.100 -0.055 0.000 0.782 110 G HN 0.441 nan 8.290 nan 0.000 0.554 111 K N 0.529 120.825 120.400 -0.174 0.000 2.009 111 K HA 0.016 4.337 4.320 0.001 0.000 0.210 111 K C 2.938 179.388 176.600 -0.250 0.000 1.049 111 K CA 1.274 57.424 56.287 -0.228 0.000 0.929 111 K CB -0.376 32.043 32.500 -0.134 0.000 0.714 111 K HN 0.259 nan 8.250 nan 0.000 0.440 112 A N 0.500 123.205 122.820 -0.191 0.000 1.948 112 A HA -0.235 4.086 4.320 0.001 0.000 0.220 112 A C 1.687 178.884 177.584 -0.645 0.000 1.177 112 A CA 1.926 53.769 52.037 -0.324 0.000 0.636 112 A CB -0.752 18.099 19.000 -0.248 0.000 0.815 112 A HN 0.393 nan 8.150 nan 0.000 0.449 113 H N -1.328 117.503 119.070 -0.397 0.000 2.497 113 H HA 0.331 4.888 4.556 0.001 0.000 0.282 113 H C 2.361 177.464 175.328 -0.375 0.000 1.003 113 H CA 0.889 56.723 56.048 -0.357 0.000 1.307 113 H CB 0.015 29.884 29.762 0.178 0.000 1.437 113 H HN 0.515 nan 8.280 nan 0.000 0.544 114 A N 0.391 122.836 122.820 -0.626 0.000 1.898 114 A HA -0.062 4.259 4.320 0.001 0.000 0.216 114 A C 2.009 179.486 177.584 -0.179 0.000 1.181 114 A CA 1.254 52.808 52.037 -0.806 0.000 0.620 114 A CB -0.305 18.015 19.000 -1.134 0.000 0.819 114 A HN 0.325 nan 8.150 nan 0.000 0.442 115 L N -2.169 118.928 121.223 -0.211 0.000 2.347 115 L HA 0.115 4.456 4.340 0.001 0.000 0.196 115 L C 2.508 179.336 176.870 -0.070 0.000 1.072 115 L CA 0.949 55.733 54.840 -0.093 0.000 0.817 115 L CB -0.298 41.693 42.059 -0.113 0.000 1.029 115 L HN 0.317 nan 8.230 nan 0.000 0.478 116 K N -0.520 119.781 120.400 -0.164 0.000 2.067 116 K HA -0.080 4.241 4.320 0.001 0.000 0.203 116 K C 1.723 178.385 176.600 0.103 0.000 1.048 116 K CA 1.032 57.288 56.287 -0.052 0.000 0.954 116 K CB 0.252 32.710 32.500 -0.071 0.000 0.737 116 K HN 0.386 nan 8.250 nan 0.000 0.444 117 H N -0.380 118.642 119.070 -0.080 0.000 2.755 117 H HA 0.260 4.816 4.556 0.001 0.000 0.273 117 H C -0.284 175.037 175.328 -0.010 0.000 1.055 117 H CA -0.072 55.927 56.048 -0.081 0.000 1.191 117 H CB 0.382 30.034 29.762 -0.183 0.000 1.536 117 H HN 0.061 nan 8.280 nan 0.000 0.529 118 K N 0.873 121.335 120.400 0.103 0.000 3.096 118 K HA -0.116 4.205 4.320 0.001 0.000 0.266 118 K C -0.656 176.114 176.600 0.284 0.000 1.043 118 K CA 0.354 56.819 56.287 0.298 0.000 0.758 118 K CB -1.722 30.964 32.500 0.309 0.000 1.260 118 K HN 0.036 nan 8.250 nan 0.000 0.481 119 V N 1.696 121.613 119.914 0.005 0.000 2.498 119 V HA 0.061 4.181 4.120 0.001 0.000 0.279 119 V C 1.036 177.228 176.094 0.163 0.000 1.048 119 V CA -0.539 61.578 62.300 -0.307 0.000 0.967 119 V CB 1.381 33.013 31.823 -0.319 0.000 0.988 119 V HN 0.148 nan 8.190 nan 0.000 0.473 120 E N 6.737 127.196 120.200 0.430 0.000 2.417 120 E HA 0.066 4.417 4.350 0.001 0.000 0.261 120 E C -1.579 175.145 176.600 0.205 0.000 1.000 120 E CA -1.430 55.276 56.400 0.510 0.000 0.919 120 E CB 0.965 31.078 29.700 0.689 0.000 0.955 120 E HN 0.439 nan 8.360 nan 0.000 0.455 121 P HA -0.144 nan 4.420 nan 0.000 0.222 121 P C 1.471 178.831 177.300 0.099 0.000 1.147 121 P CA 0.777 63.615 63.100 -0.436 0.000 0.790 121 P CB -0.076 30.997 31.700 -1.045 0.000 0.780 122 V N -4.370 115.594 119.914 0.083 0.000 2.720 122 V HA -0.236 3.885 4.120 0.001 0.000 0.256 122 V C 2.090 178.162 176.094 -0.037 0.000 1.082 122 V CA 1.343 63.667 62.300 0.040 0.000 1.101 122 V CB -2.261 29.498 31.823 -0.107 0.000 0.693 122 V HN -0.044 nan 8.190 nan 0.000 0.479 123 Y N 0.163 120.547 120.300 0.139 0.000 2.333 123 Y HA -0.022 4.529 4.550 0.001 0.000 0.290 123 Y C 2.204 178.066 175.900 -0.063 0.000 1.144 123 Y CA 1.740 59.893 58.100 0.089 0.000 1.228 123 Y CB -0.875 37.687 38.460 0.170 0.000 0.985 123 Y HN 0.233 nan 8.280 nan 0.000 0.542 124 F N 0.190 120.193 119.950 0.088 0.000 2.126 124 F HA -0.240 4.287 4.527 0.001 0.000 0.299 124 F C 2.433 178.158 175.800 -0.125 0.000 1.096 124 F CA 1.829 59.827 58.000 -0.003 0.000 1.255 124 F CB -0.413 38.636 39.000 0.081 0.000 0.997 124 F HN -0.096 nan 8.300 nan 0.000 0.479 125 K N 0.787 121.133 120.400 -0.090 0.000 2.057 125 K HA -0.147 4.174 4.320 0.001 0.000 0.207 125 K C 1.908 178.359 176.600 -0.249 0.000 1.049 125 K CA 1.409 57.443 56.287 -0.422 0.000 0.931 125 K CB -0.308 31.814 32.500 -0.630 0.000 0.714 125 K HN 0.227 nan 8.250 nan 0.000 0.440 126 I N 0.421 120.868 120.570 -0.205 0.000 2.202 126 I HA -0.236 3.935 4.170 0.001 0.000 0.242 126 I C 2.137 178.138 176.117 -0.194 0.000 1.091 126 I CA 0.571 61.718 61.300 -0.254 0.000 1.368 126 I CB -0.204 37.586 38.000 -0.350 0.000 1.058 126 I HN 0.195 nan 8.210 nan 0.000 0.410 127 L N 0.228 121.284 121.223 -0.278 0.000 2.131 127 L HA -0.178 4.163 4.340 0.001 0.000 0.210 127 L C 2.488 179.207 176.870 -0.252 0.000 1.092 127 L CA 1.776 56.281 54.840 -0.558 0.000 0.759 127 L CB -0.516 41.008 42.059 -0.892 0.000 0.903 127 L HN 0.070 nan 8.230 nan 0.000 0.435 128 S N -0.593 115.023 115.700 -0.139 0.000 2.387 128 S HA -0.047 4.424 4.470 0.001 0.000 0.226 128 S C 1.872 176.489 174.600 0.028 0.000 1.026 128 S CA 0.890 59.077 58.200 -0.021 0.000 0.972 128 S CB -0.655 62.538 63.200 -0.012 0.000 0.814 128 S HN 0.677 nan 8.310 nan 0.000 0.477 129 G N 1.053 109.844 108.800 -0.014 0.000 2.432 129 G HA2 -0.127 3.834 3.960 0.001 0.000 0.219 129 G HA3 -0.127 3.834 3.960 0.001 0.000 0.219 129 G C 1.394 176.331 174.900 0.062 0.000 1.135 129 G CA 0.845 45.963 45.100 0.030 0.000 0.767 129 G HN 0.422 nan 8.290 nan 0.000 0.550 130 V N 1.057 121.003 119.914 0.053 0.000 2.323 130 V HA -0.077 4.044 4.120 0.001 0.000 0.244 130 V C 2.759 178.880 176.094 0.047 0.000 1.041 130 V CA 1.213 63.567 62.300 0.089 0.000 1.025 130 V CB -0.370 31.532 31.823 0.131 0.000 0.656 130 V HN 0.374 nan 8.190 nan 0.000 0.451 131 I N -0.163 120.426 120.570 0.031 0.000 2.145 131 I HA -0.318 3.853 4.170 0.001 0.000 0.244 131 I C 2.449 178.593 176.117 0.046 0.000 1.075 131 I CA 1.776 63.123 61.300 0.078 0.000 1.332 131 I CB -0.433 37.672 38.000 0.175 0.000 1.033 131 I HN 0.333 nan 8.210 nan 0.000 0.410 132 L N 0.919 122.183 121.223 0.069 0.000 2.046 132 L HA -0.214 4.127 4.340 0.001 0.000 0.208 132 L C 2.402 179.227 176.870 -0.076 0.000 1.077 132 L CA 1.963 56.796 54.840 -0.013 0.000 0.747 132 L CB -0.690 41.435 42.059 0.110 0.000 0.896 132 L HN 0.132 nan 8.230 nan 0.000 0.432 133 E N -0.637 119.558 120.200 -0.008 0.000 2.110 133 E HA -0.140 4.211 4.350 0.001 0.000 0.193 133 E C 2.038 178.607 176.600 -0.052 0.000 0.988 133 E CA 1.590 57.985 56.400 -0.009 0.000 0.804 133 E CB -0.363 29.358 29.700 0.034 0.000 0.745 133 E HN 0.387 nan 8.360 nan 0.000 0.458 134 V N -0.372 119.510 119.914 -0.053 0.000 2.379 134 V HA -0.181 3.939 4.120 0.001 0.000 0.245 134 V C 2.422 178.456 176.094 -0.101 0.000 1.044 134 V CA 1.411 63.678 62.300 -0.056 0.000 1.036 134 V CB -0.377 31.434 31.823 -0.020 0.000 0.664 134 V HN 0.139 nan 8.190 nan 0.000 0.453 135 V N 0.496 120.284 119.914 -0.210 0.000 2.490 135 V HA -0.240 3.881 4.120 0.001 0.000 0.250 135 V C 2.637 178.428 176.094 -0.505 0.000 1.061 135 V CA 1.940 64.006 62.300 -0.390 0.000 1.064 135 V CB -1.011 30.290 31.823 -0.871 0.000 0.670 135 V HN 0.558 nan 8.190 nan 0.000 0.461 136 A N -0.660 121.901 122.820 -0.432 0.000 1.968 136 A HA -0.164 4.157 4.320 0.001 0.000 0.217 136 A C 2.188 179.691 177.584 -0.134 0.000 1.169 136 A CA 1.496 53.367 52.037 -0.277 0.000 0.638 136 A CB -0.291 18.676 19.000 -0.055 0.000 0.812 136 A HN 0.595 nan 8.150 nan 0.000 0.446 137 E N -0.514 119.614 120.200 -0.121 0.000 2.051 137 E HA -0.111 4.240 4.350 0.001 0.000 0.189 137 E C 1.823 178.317 176.600 -0.177 0.000 0.979 137 E CA 0.980 57.315 56.400 -0.109 0.000 0.803 137 E CB -0.024 29.624 29.700 -0.087 0.000 0.761 137 E HN 0.450 nan 8.360 nan 0.000 0.451 138 E N -0.445 119.620 120.200 -0.225 0.000 2.299 138 E HA -0.043 4.308 4.350 0.001 0.000 0.193 138 E C 0.342 176.358 176.600 -0.975 0.000 0.998 138 E CA 0.697 56.777 56.400 -0.534 0.000 0.851 138 E CB 0.313 29.730 29.700 -0.471 0.000 0.795 138 E HN 0.239 nan 8.360 nan 0.000 0.492 139 F N -0.829 118.998 119.950 -0.206 0.000 2.790 139 F HA 0.389 4.917 4.527 0.001 0.000 0.371 139 F C 1.383 177.109 175.800 -0.124 0.000 1.293 139 F CA -0.312 57.581 58.000 -0.178 0.000 1.205 139 F CB 0.127 38.982 39.000 -0.241 0.000 1.047 139 F HN -0.137 nan 8.300 nan 0.000 0.510 140 A N 0.056 122.871 122.820 -0.007 0.000 1.884 140 A HA -0.248 4.073 4.320 0.001 0.000 0.219 140 A C 2.347 180.003 177.584 0.120 0.000 1.197 140 A CA 2.683 54.761 52.037 0.069 0.000 0.637 140 A CB -0.924 18.087 19.000 0.018 0.000 0.827 140 A HN 0.349 nan 8.150 nan 0.000 0.450 141 S N 0.090 115.833 115.700 0.070 0.000 2.419 141 S HA -0.101 4.370 4.470 0.001 0.000 0.233 141 S C 0.572 175.243 174.600 0.118 0.000 1.016 141 S CA 1.417 59.663 58.200 0.075 0.000 0.974 141 S CB -0.387 62.835 63.200 0.036 0.000 0.786 141 S HN 0.692 nan 8.310 nan 0.000 0.492 142 D N -0.102 120.400 120.400 0.170 0.000 2.491 142 D HA 0.257 4.898 4.640 0.001 0.000 0.228 142 D C -0.405 176.063 176.300 0.282 0.000 1.183 142 D CA 0.013 54.130 54.000 0.195 0.000 0.827 142 D CB -0.077 40.853 40.800 0.216 0.000 0.989 142 D HN 0.332 nan 8.370 nan 0.000 0.494 143 F N 1.825 121.801 119.950 0.043 0.000 2.646 143 F HA 0.279 4.806 4.527 0.001 0.000 0.336 143 F C -2.441 173.371 175.800 0.021 0.000 1.437 143 F CA -2.217 55.795 58.000 0.020 0.000 1.142 143 F CB 1.360 40.358 39.000 -0.004 0.000 1.530 143 F HN -0.164 nan 8.300 nan 0.000 0.591 144 P HA 0.223 nan 4.420 nan 0.000 0.276 144 P C -2.335 174.855 177.300 -0.184 0.000 1.244 144 P CA -1.163 61.893 63.100 -0.073 0.000 0.801 144 P CB 0.744 32.433 31.700 -0.017 0.000 1.006 145 P HA -0.260 nan 4.420 nan 0.000 0.222 145 P C 1.488 178.714 177.300 -0.122 0.000 1.154 145 P CA 1.799 64.819 63.100 -0.133 0.000 0.874 145 P CB -0.066 31.592 31.700 -0.070 0.000 0.787 146 E N -1.406 118.744 120.200 -0.083 0.000 2.152 146 E HA -0.117 4.233 4.350 0.001 0.000 0.192 146 E C 1.312 177.887 176.600 -0.041 0.000 0.983 146 E CA 1.384 57.757 56.400 -0.045 0.000 0.818 146 E CB -0.175 29.516 29.700 -0.016 0.000 0.758 146 E HN 0.208 nan 8.360 nan 0.000 0.467 147 T N 0.637 115.142 114.554 -0.082 0.000 2.978 147 T HA -0.033 4.317 4.350 0.001 0.000 0.262 147 T C 1.774 176.400 174.700 -0.124 0.000 1.063 147 T CA 0.563 62.651 62.100 -0.021 0.000 1.140 147 T CB -0.005 68.885 68.868 0.038 0.000 0.886 147 T HN 0.197 nan 8.240 nan 0.000 0.470 148 Q N 0.655 120.177 119.800 -0.464 0.000 2.124 148 Q HA -0.004 4.337 4.340 0.001 0.000 0.202 148 Q C 2.587 178.544 176.000 -0.072 0.000 0.977 148 Q CA 1.022 56.537 55.803 -0.480 0.000 0.850 148 Q CB -0.070 28.349 28.738 -0.530 0.000 0.901 148 Q HN 0.341 nan 8.270 nan 0.000 0.429 149 R N 0.010 120.476 120.500 -0.058 0.000 2.073 149 R HA -0.110 4.231 4.340 0.001 0.000 0.234 149 R C 2.220 178.548 176.300 0.047 0.000 1.134 149 R CA 1.217 57.318 56.100 0.002 0.000 0.952 149 R CB -0.255 30.036 30.300 -0.014 0.000 0.850 149 R HN 0.217 nan 8.270 nan 0.000 0.433 150 A N 0.472 123.332 122.820 0.066 0.000 1.902 150 A HA -0.204 4.117 4.320 0.001 0.000 0.217 150 A C 1.926 179.562 177.584 0.087 0.000 1.181 150 A CA 0.987 53.064 52.037 0.066 0.000 0.623 150 A CB -0.904 18.147 19.000 0.085 0.000 0.818 150 A HN 0.584 nan 8.150 nan 0.000 0.443 151 W N 0.476 121.801 121.300 0.042 0.000 2.381 151 W HA -0.136 4.525 4.660 0.002 0.000 0.301 151 W C 2.535 179.087 176.519 0.055 0.000 1.205 151 W CA 1.807 59.207 57.345 0.092 0.000 1.285 151 W CB -0.369 29.231 29.460 0.234 0.000 1.133 151 W HN 0.443 nan 8.180 nan 0.000 0.521 152 A N 0.907 123.888 122.820 0.270 0.000 1.908 152 A HA -0.248 4.072 4.320 0.001 0.000 0.218 152 A C 2.029 179.639 177.584 0.043 0.000 1.181 152 A CA 2.128 54.255 52.037 0.150 0.000 0.627 152 A CB -0.771 18.293 19.000 0.107 0.000 0.818 152 A HN 0.287 nan 8.150 nan 0.000 0.445 153 K N -0.853 119.552 120.400 0.008 0.000 2.097 153 K HA -0.076 4.244 4.320 0.001 0.000 0.205 153 K C 1.918 178.466 176.600 -0.086 0.000 1.050 153 K CA 1.251 57.519 56.287 -0.031 0.000 0.938 153 K CB -0.478 32.002 32.500 -0.033 0.000 0.718 153 K HN 0.412 nan 8.250 nan 0.000 0.442 154 L N 2.041 123.167 121.223 -0.162 0.000 2.083 154 L HA -0.159 4.182 4.340 0.001 0.000 0.209 154 L C 2.602 179.337 176.870 -0.225 0.000 1.083 154 L CA 1.523 56.203 54.840 -0.268 0.000 0.752 154 L CB -0.358 41.411 42.059 -0.482 0.000 0.899 154 L HN 0.077 nan 8.230 nan 0.000 0.433 155 R N -0.636 119.764 120.500 -0.166 0.000 2.070 155 R HA -0.136 4.205 4.340 0.001 0.000 0.233 155 R C 2.203 178.499 176.300 -0.005 0.000 1.137 155 R CA 1.582 57.642 56.100 -0.067 0.000 0.945 155 R CB -1.011 29.305 30.300 0.025 0.000 0.845 155 R HN 0.499 nan 8.270 nan 0.000 0.430 156 G N 1.629 110.436 108.800 0.011 0.000 2.469 156 G HA2 -0.304 3.657 3.960 0.001 0.000 0.220 156 G HA3 -0.304 3.657 3.960 0.001 0.000 0.220 156 G C 1.469 176.404 174.900 0.058 0.000 1.136 156 G CA 0.917 46.053 45.100 0.059 0.000 0.759 156 G HN 0.378 nan 8.290 nan 0.000 0.562 157 L N 0.229 121.445 121.223 -0.012 0.000 1.994 157 L HA 0.012 4.353 4.340 0.001 0.000 0.208 157 L C 2.802 179.638 176.870 -0.057 0.000 1.071 157 L CA 1.289 56.103 54.840 -0.043 0.000 0.745 157 L CB -0.246 41.725 42.059 -0.146 0.000 0.892 157 L HN 0.228 nan 8.230 nan 0.000 0.431 158 I N -1.066 119.449 120.570 -0.091 0.000 2.145 158 I HA -0.394 3.776 4.170 0.001 0.000 0.244 158 I C 2.418 178.548 176.117 0.022 0.000 1.075 158 I CA 1.872 63.136 61.300 -0.062 0.000 1.332 158 I CB -0.503 37.466 38.000 -0.052 0.000 1.033 158 I HN 0.388 nan 8.210 nan 0.000 0.410 159 Y N 0.626 120.881 120.300 -0.076 0.000 2.293 159 Y HA -0.208 4.343 4.550 0.002 0.000 0.291 159 Y C 2.832 178.670 175.900 -0.102 0.000 1.137 159 Y CA 1.472 59.515 58.100 -0.095 0.000 1.202 159 Y CB -0.289 38.137 38.460 -0.057 0.000 0.990 159 Y HN 0.055 nan 8.280 nan 0.000 0.537 160 S N -1.181 114.493 115.700 -0.043 0.000 2.345 160 S HA -0.167 4.304 4.470 0.001 0.000 0.219 160 S C 1.994 176.519 174.600 -0.124 0.000 1.031 160 S CA 1.133 59.269 58.200 -0.107 0.000 0.984 160 S CB -0.513 62.704 63.200 0.029 0.000 0.874 160 S HN 0.631 nan 8.310 nan 0.000 0.451 161 H N -0.175 118.794 119.070 -0.169 0.000 2.421 161 H HA -0.015 4.542 4.556 0.001 0.000 0.298 161 H C 2.097 177.306 175.328 -0.199 0.000 1.087 161 H CA 1.505 57.459 56.048 -0.157 0.000 1.330 161 H CB 0.066 29.754 29.762 -0.124 0.000 1.388 161 H HN 0.270 nan 8.280 nan 0.000 0.526 162 V N -0.113 119.700 119.914 -0.168 0.000 2.407 162 V HA -0.166 3.955 4.120 0.001 0.000 0.245 162 V C 2.500 178.387 176.094 -0.345 0.000 1.041 162 V CA 1.616 63.725 62.300 -0.320 0.000 1.040 162 V CB -0.348 31.109 31.823 -0.610 0.000 0.671 162 V HN 0.383 nan 8.190 nan 0.000 0.455 163 T N -0.023 114.236 114.554 -0.492 0.000 2.788 163 T HA -0.159 4.191 4.350 0.001 0.000 0.268 163 T C 1.912 176.461 174.700 -0.251 0.000 1.044 163 T CA 1.713 63.511 62.100 -0.503 0.000 1.139 163 T CB -0.183 68.275 68.868 -0.683 0.000 0.867 163 T HN 0.544 nan 8.240 nan 0.000 0.454 164 A N 0.853 123.546 122.820 -0.212 0.000 1.898 164 A HA 0.351 4.672 4.320 0.001 0.000 0.214 164 A C 2.576 180.099 177.584 -0.101 0.000 1.183 164 A CA 1.507 53.452 52.037 -0.154 0.000 0.622 164 A CB -1.001 17.880 19.000 -0.199 0.000 0.824 164 A HN 0.502 nan 8.150 nan 0.000 0.444 165 A N -1.769 120.992 122.820 -0.099 0.000 2.131 165 A HA -0.100 4.221 4.320 0.001 0.000 0.220 165 A C 1.960 179.498 177.584 -0.076 0.000 1.158 165 A CA 1.429 53.417 52.037 -0.082 0.000 0.665 165 A CB -0.736 18.211 19.000 -0.088 0.000 0.795 165 A HN 0.650 nan 8.150 nan 0.000 0.460 166 Y N -0.334 119.836 120.300 -0.217 0.000 2.314 166 Y HA -0.062 4.489 4.550 0.002 0.000 0.294 166 Y C 2.461 178.330 175.900 -0.050 0.000 1.119 166 Y CA 1.246 59.224 58.100 -0.203 0.000 1.179 166 Y CB 0.182 38.397 38.460 -0.409 0.000 1.025 166 Y HN 0.127 nan 8.280 nan 0.000 0.541 167 K N 0.440 120.891 120.400 0.084 0.000 2.001 167 K HA -0.229 4.092 4.320 0.001 0.000 0.208 167 K C 1.848 178.469 176.600 0.035 0.000 1.048 167 K CA 1.364 57.691 56.287 0.067 0.000 0.932 167 K CB -0.509 31.999 32.500 0.013 0.000 0.715 167 K HN 0.376 nan 8.250 nan 0.000 0.437 168 E N 0.982 121.178 120.200 -0.007 0.000 2.339 168 E HA -0.170 4.181 4.350 0.001 0.000 0.201 168 E C 1.000 177.592 176.600 -0.014 0.000 1.015 168 E CA 0.867 57.255 56.400 -0.021 0.000 0.841 168 E CB 0.240 29.912 29.700 -0.046 0.000 0.754 168 E HN -0.003 nan 8.360 nan 0.000 0.508 169 V N -1.185 118.728 119.914 -0.003 0.000 3.528 169 V HA 0.321 4.442 4.120 0.001 0.000 0.294 169 V C 0.880 177.004 176.094 0.050 0.000 1.404 169 V CA 0.469 62.767 62.300 -0.003 0.000 1.065 169 V CB 0.495 32.282 31.823 -0.060 0.000 0.904 169 V HN 0.524 nan 8.190 nan 0.000 0.435 170 G N -1.288 107.565 108.800 0.087 0.000 2.130 170 G HA2 -0.187 3.774 3.960 0.001 0.000 0.222 170 G HA3 -0.187 3.774 3.960 0.001 0.000 0.222 170 G C 0.121 175.149 174.900 0.213 0.000 1.694 170 G CA -0.099 45.067 45.100 0.110 0.000 1.432 170 G HN 0.228 nan 8.290 nan 0.000 0.476 171 W N 0.000 121.318 121.300 0.030 0.000 2.388 171 W HA 0.000 4.661 4.660 0.001 0.000 0.303 171 W CA 0.000 57.392 57.345 0.079 0.000 1.226 171 W CB 0.000 29.567 29.460 0.178 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535