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 2j1s_1_B DATA FIRST_RESID 15 DATA SEQUENCE NLNIAYAKPT TQSSVDYNGD PNRAVDGNRN GNFNSGSVTH TRADNPSWWE DATA SEQUENCE VDLKKMDKVG LVKIYNRTDA ETQRLSNFDV ILYDNNRNEV AKKHVNNLSG DATA SEQUENCE ESVSLDFKEK GARYIKVKLL TSGVPLSLAE VEVFRES 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.712 175.510 0.337 0.000 1.280 15 N CA 0.000 53.131 53.050 0.135 0.000 0.885 15 N CB 0.000 38.553 38.487 0.110 0.000 1.341 16 L N 1.449 122.858 121.223 0.311 0.000 2.290 16 L HA 0.446 4.790 4.340 0.006 0.000 0.284 16 L C -0.417 176.541 176.870 0.147 0.000 1.078 16 L CA -0.228 54.739 54.840 0.211 0.000 0.815 16 L CB 0.358 42.490 42.059 0.121 0.000 1.162 16 L HN 0.689 nan 8.230 nan 0.000 0.435 17 N N 4.992 123.686 118.700 -0.009 0.000 2.415 17 N HA 0.083 4.827 4.740 0.006 0.000 0.250 17 N C 0.906 176.335 175.510 -0.134 0.000 1.127 17 N CA -0.136 52.687 53.050 -0.377 0.000 0.945 17 N CB 0.260 38.578 38.487 -0.281 0.000 1.196 17 N HN 0.712 nan 8.380 nan 0.000 0.499 18 I N 0.748 121.227 120.570 -0.151 0.000 3.251 18 I HA 0.158 4.331 4.170 0.006 0.000 0.277 18 I C 1.369 177.471 176.117 -0.025 0.000 1.268 18 I CA 0.365 61.638 61.300 -0.044 0.000 1.449 18 I CB 0.017 37.999 38.000 -0.031 0.000 1.083 18 I HN 0.349 nan 8.210 nan 0.000 0.464 19 A N 0.753 123.550 122.820 -0.038 0.000 2.072 19 A HA -0.042 4.282 4.320 0.006 0.000 0.216 19 A C 1.184 178.815 177.584 0.078 0.000 1.156 19 A CA -0.028 52.029 52.037 0.034 0.000 0.701 19 A CB -0.721 18.328 19.000 0.080 0.000 0.816 19 A HN 0.614 nan 8.150 nan 0.000 0.458 20 Y N 0.614 120.895 120.300 -0.033 0.000 2.805 20 Y HA 0.155 4.705 4.550 -0.001 0.000 0.331 20 Y C 1.131 177.033 175.900 0.003 0.000 1.241 20 Y CA 0.173 58.266 58.100 -0.012 0.000 1.546 20 Y CB 0.174 38.618 38.460 -0.026 0.000 1.248 20 Y HN 0.744 nan 8.280 nan 0.000 0.559 21 A N 3.284 125.757 122.820 -0.578 0.000 2.861 21 A HA -0.246 4.077 4.320 0.006 0.000 0.261 21 A C 0.549 177.994 177.584 -0.232 0.000 1.351 21 A CA 1.033 52.748 52.037 -0.537 0.000 0.904 21 A CB -1.885 16.613 19.000 -0.836 0.000 1.076 21 A HN 0.618 nan 8.150 nan 0.000 0.729 22 K N -0.434 119.892 120.400 -0.124 0.000 2.138 22 K HA 0.457 4.781 4.320 0.006 0.000 0.251 22 K C -2.542 174.022 176.600 -0.060 0.000 1.015 22 K CA -1.891 54.351 56.287 -0.075 0.000 0.917 22 K CB -0.114 32.358 32.500 -0.047 0.000 1.021 22 K HN 0.201 nan 8.250 nan 0.000 0.485 23 P HA 0.014 nan 4.420 nan 0.000 0.265 23 P C -0.543 176.710 177.300 -0.078 0.000 1.193 23 P CA 0.214 63.283 63.100 -0.052 0.000 0.765 23 P CB 0.390 32.067 31.700 -0.038 0.000 0.823 24 T N -0.978 113.523 114.554 -0.089 0.000 2.906 24 T HA 0.809 5.163 4.350 0.006 0.000 0.295 24 T C -0.497 174.109 174.700 -0.156 0.000 1.061 24 T CA -0.705 61.272 62.100 -0.205 0.000 1.000 24 T CB 1.720 70.487 68.868 -0.170 0.000 1.103 24 T HN 0.458 nan 8.240 nan 0.000 0.486 25 T N -0.800 113.616 114.554 -0.230 0.000 2.883 25 T HA 0.818 5.172 4.350 0.006 0.000 0.296 25 T C -1.168 173.447 174.700 -0.142 0.000 1.117 25 T CA -0.889 61.159 62.100 -0.086 0.000 1.006 25 T CB 2.187 71.093 68.868 0.063 0.000 1.191 25 T HN 1.138 nan 8.240 nan 0.000 0.508 26 Q N -0.257 119.406 119.800 -0.229 0.000 2.648 26 Q HA 0.563 4.907 4.340 0.006 0.000 0.300 26 Q C 0.624 175.958 176.000 -1.110 0.000 0.954 26 Q CA -0.605 54.835 55.803 -0.605 0.000 0.757 26 Q CB 0.968 29.625 28.738 -0.136 0.000 1.482 26 Q HN 0.655 nan 8.270 nan 0.000 0.437 27 S N -0.076 114.687 115.700 -1.560 0.000 2.399 27 S HA -0.007 4.467 4.470 0.006 0.000 0.231 27 S C 0.757 175.065 174.600 -0.486 0.000 1.022 27 S CA 0.999 58.402 58.200 -1.328 0.000 0.983 27 S CB -0.473 62.027 63.200 -1.168 0.000 0.803 27 S HN 0.931 nan 8.310 nan 0.000 0.480 28 S N -1.303 114.195 115.700 -0.337 0.000 2.656 28 S HA 0.641 5.115 4.470 0.006 0.000 0.265 28 S C -1.461 173.088 174.600 -0.086 0.000 1.132 28 S CA -0.848 57.258 58.200 -0.156 0.000 0.819 28 S CB 1.296 64.433 63.200 -0.105 0.000 1.119 28 S HN 0.352 nan 8.310 nan 0.000 0.476 29 V N 1.142 121.031 119.914 -0.042 0.000 2.656 29 V HA 0.813 4.937 4.120 0.006 0.000 0.307 29 V C -1.221 174.864 176.094 -0.014 0.000 1.051 29 V CA -0.373 61.932 62.300 0.007 0.000 0.893 29 V CB 1.748 33.578 31.823 0.013 0.000 0.999 29 V HN 0.995 nan 8.190 nan 0.000 0.426 30 D N 0.988 121.396 120.400 0.013 0.000 2.645 30 D HA 0.504 5.147 4.640 0.006 0.000 0.228 30 D C -0.490 175.781 176.300 -0.047 0.000 1.148 30 D CA -0.417 53.503 54.000 -0.133 0.000 0.860 30 D CB 1.453 42.136 40.800 -0.195 0.000 1.548 30 D HN 0.548 nan 8.370 nan 0.000 0.460 31 Y N 1.530 121.745 120.300 -0.142 0.000 3.825 31 Y HA -0.337 4.216 4.550 0.006 0.000 0.221 31 Y C 0.834 176.826 175.900 0.153 0.000 1.195 31 Y CA 0.624 58.702 58.100 -0.037 0.000 1.699 31 Y CB -1.835 36.495 38.460 -0.215 0.000 1.531 31 Y HN 0.493 nan 8.280 nan 0.000 0.640 32 N N -2.493 116.305 118.700 0.164 0.000 2.708 32 N HA -0.176 4.568 4.740 0.006 0.000 0.251 32 N C 0.661 176.270 175.510 0.164 0.000 1.123 32 N CA 1.276 54.405 53.050 0.132 0.000 0.739 32 N CB -1.235 37.311 38.487 0.099 0.000 1.113 32 N HN 0.789 nan 8.380 nan 0.000 0.561 33 G N 0.426 109.388 108.800 0.271 0.000 3.316 33 G HA2 0.123 4.086 3.960 0.006 0.000 0.255 33 G HA3 0.123 4.086 3.960 0.006 0.000 0.255 33 G C 0.096 175.109 174.900 0.189 0.000 0.880 33 G CA -0.333 44.946 45.100 0.298 0.000 1.956 33 G HN 0.167 nan 8.290 nan 0.000 0.634 34 D N 1.774 122.245 120.400 0.118 0.000 2.449 34 D HA -0.001 4.642 4.640 0.006 0.000 0.236 34 D C -1.061 175.327 176.300 0.147 0.000 1.149 34 D CA -0.933 53.127 54.000 0.101 0.000 0.878 34 D CB 1.790 42.627 40.800 0.062 0.000 1.198 34 D HN 0.152 nan 8.370 nan 0.000 0.446 35 P HA -0.153 nan 4.420 nan 0.000 0.222 35 P C 0.870 178.398 177.300 0.380 0.000 1.147 35 P CA 1.001 64.321 63.100 0.367 0.000 0.790 35 P CB -0.091 31.735 31.700 0.210 0.000 0.780 36 N N 0.370 119.183 118.700 0.188 0.000 2.443 36 N HA -0.134 4.610 4.740 0.006 0.000 0.184 36 N C 1.733 177.320 175.510 0.129 0.000 1.037 36 N CA 0.225 53.360 53.050 0.142 0.000 0.896 36 N CB -0.452 38.069 38.487 0.057 0.000 0.959 36 N HN 0.092 nan 8.380 nan 0.000 0.442 37 R N 0.307 120.873 120.500 0.110 0.000 2.193 37 R HA 0.005 4.349 4.340 0.006 0.000 0.229 37 R C 1.950 178.271 176.300 0.035 0.000 1.110 37 R CA 1.187 57.315 56.100 0.045 0.000 0.988 37 R CB -0.157 30.142 30.300 -0.002 0.000 0.871 37 R HN 0.344 nan 8.270 nan 0.000 0.458 38 A N 0.745 123.612 122.820 0.078 0.000 2.238 38 A HA 0.026 4.350 4.320 0.006 0.000 0.208 38 A C 1.472 179.111 177.584 0.092 0.000 1.177 38 A CA 0.578 52.597 52.037 -0.031 0.000 0.804 38 A CB 0.274 19.026 19.000 -0.414 0.000 0.823 38 A HN 0.202 nan 8.150 nan 0.000 0.482 39 V N -2.663 117.354 119.914 0.172 0.000 2.991 39 V HA 0.218 4.341 4.120 0.006 0.000 0.355 39 V C 0.249 176.433 176.094 0.150 0.000 1.384 39 V CA 0.336 62.740 62.300 0.174 0.000 1.171 39 V CB -0.005 31.928 31.823 0.185 0.000 1.190 39 V HN 0.376 nan 8.190 nan 0.000 0.540 40 D N 0.537 121.020 120.400 0.138 0.000 2.339 40 D HA 0.253 4.897 4.640 0.006 0.000 0.217 40 D C 1.667 178.134 176.300 0.279 0.000 1.050 40 D CA 0.646 54.745 54.000 0.166 0.000 0.856 40 D CB 0.424 41.267 40.800 0.070 0.000 0.922 40 D HN 0.952 nan 8.370 nan 0.000 0.518 41 G N 0.331 109.277 108.800 0.244 0.000 2.179 41 G HA2 -0.308 3.656 3.960 0.006 0.000 0.260 41 G HA3 -0.308 3.656 3.960 0.006 0.000 0.260 41 G C 0.047 174.905 174.900 -0.069 0.000 0.977 41 G CA 0.119 45.230 45.100 0.020 0.000 0.641 41 G HN 0.601 nan 8.290 nan 0.000 0.533 42 N N -0.075 118.591 118.700 -0.057 0.000 2.446 42 N HA 0.511 5.254 4.740 0.006 0.000 0.265 42 N C 1.171 176.581 175.510 -0.167 0.000 0.975 42 N CA -0.832 52.160 53.050 -0.095 0.000 0.928 42 N CB 0.804 39.256 38.487 -0.059 0.000 1.160 42 N HN 0.277 nan 8.380 nan 0.000 0.495 43 R N 1.830 122.189 120.500 -0.236 0.000 2.313 43 R HA 0.111 4.455 4.340 0.006 0.000 0.199 43 R C 0.285 176.485 176.300 -0.167 0.000 0.958 43 R CA -0.068 55.811 56.100 -0.368 0.000 1.047 43 R CB -0.197 29.782 30.300 -0.535 0.000 0.955 43 R HN 0.593 nan 8.270 nan 0.000 0.481 44 N N 0.396 119.035 118.700 -0.102 0.000 2.365 44 N HA -0.085 4.659 4.740 0.006 0.000 0.265 44 N C 0.814 176.301 175.510 -0.038 0.000 1.288 44 N CA -0.191 52.828 53.050 -0.052 0.000 0.869 44 N CB 0.708 39.164 38.487 -0.050 0.000 1.071 44 N HN 0.230 nan 8.380 nan 0.000 0.480 45 G N 3.194 111.993 108.800 -0.003 0.000 3.042 45 G HA2 -0.120 3.844 3.960 0.006 0.000 0.212 45 G HA3 -0.120 3.844 3.960 0.006 0.000 0.212 45 G C 0.435 175.353 174.900 0.028 0.000 1.166 45 G CA -0.323 44.787 45.100 0.016 0.000 0.767 45 G HN 0.713 nan 8.290 nan 0.000 0.546 46 N N 0.316 119.026 118.700 0.017 0.000 2.420 46 N HA 0.049 4.793 4.740 0.006 0.000 0.262 46 N C 0.771 176.305 175.510 0.041 0.000 1.144 46 N CA -0.540 52.532 53.050 0.036 0.000 0.952 46 N CB 0.401 38.898 38.487 0.017 0.000 1.081 46 N HN 0.050 nan 8.380 nan 0.000 0.480 47 F N 5.025 124.959 119.950 -0.026 0.000 2.126 47 F HA -0.204 4.327 4.527 0.006 0.000 0.299 47 F C 1.826 177.621 175.800 -0.008 0.000 1.096 47 F CA 1.449 59.438 58.000 -0.018 0.000 1.255 47 F CB 0.029 39.013 39.000 -0.028 0.000 0.997 47 F HN 0.565 nan 8.300 nan 0.000 0.479 48 N N 0.081 118.813 118.700 0.053 0.000 2.443 48 N HA -0.159 4.585 4.740 0.006 0.000 0.184 48 N C 2.073 177.535 175.510 -0.081 0.000 1.037 48 N CA 1.190 54.237 53.050 -0.004 0.000 0.896 48 N CB -0.551 37.965 38.487 0.049 0.000 0.959 48 N HN 0.460 nan 8.380 nan 0.000 0.442 49 S N -0.826 114.814 115.700 -0.100 0.000 2.423 49 S HA -0.002 4.472 4.470 0.006 0.000 0.231 49 S C 1.574 176.092 174.600 -0.137 0.000 1.014 49 S CA 1.147 59.289 58.200 -0.097 0.000 0.965 49 S CB -0.327 62.827 63.200 -0.077 0.000 0.785 49 S HN 0.417 nan 8.310 nan 0.000 0.495 50 G N 0.294 108.946 108.800 -0.245 0.000 2.141 50 G HA2 -0.278 3.686 3.960 0.006 0.000 0.242 50 G HA3 -0.278 3.686 3.960 0.006 0.000 0.242 50 G C 0.746 175.520 174.900 -0.209 0.000 0.982 50 G CA 0.648 45.589 45.100 -0.264 0.000 0.662 50 G HN 0.851 nan 8.290 nan 0.000 0.527 51 S N -1.113 114.473 115.700 -0.191 0.000 2.575 51 S HA 0.494 4.968 4.470 0.006 0.000 0.215 51 S C 0.768 175.296 174.600 -0.120 0.000 0.966 51 S CA 0.831 58.957 58.200 -0.124 0.000 0.911 51 S CB 0.172 63.314 63.200 -0.098 0.000 0.780 51 S HN 0.725 nan 8.310 nan 0.000 0.514 52 V N 2.652 122.460 119.914 -0.176 0.000 2.540 52 V HA 0.424 4.548 4.120 0.006 0.000 0.302 52 V C 0.533 176.633 176.094 0.010 0.000 1.035 52 V CA -0.821 61.435 62.300 -0.073 0.000 0.873 52 V CB 1.403 33.244 31.823 0.030 0.000 0.992 52 V HN 0.477 nan 8.190 nan 0.000 0.428 53 T N 0.969 115.556 114.554 0.055 0.000 2.754 53 T HA 0.522 4.876 4.350 0.006 0.000 0.286 53 T C -0.414 174.462 174.700 0.294 0.000 0.997 53 T CA -0.138 62.050 62.100 0.146 0.000 0.982 53 T CB 0.814 69.721 68.868 0.064 0.000 1.027 53 T HN 0.901 nan 8.240 nan 0.000 0.529 54 H N -0.679 118.508 119.070 0.196 0.000 3.163 54 H HA 0.391 4.951 4.556 0.006 0.000 0.322 54 H C -0.409 174.981 175.328 0.103 0.000 1.047 54 H CA -0.630 55.516 56.048 0.164 0.000 1.418 54 H CB 1.298 31.212 29.762 0.254 0.000 2.016 54 H HN 1.121 nan 8.280 nan 0.000 0.454 55 T N 1.460 116.184 114.554 0.283 0.000 2.897 55 T HA 0.529 4.883 4.350 0.006 0.000 0.278 55 T C 0.670 175.492 174.700 0.204 0.000 0.981 55 T CA -1.078 61.111 62.100 0.149 0.000 0.973 55 T CB 1.555 70.421 68.868 -0.004 0.000 1.092 55 T HN 0.522 nan 8.240 nan 0.000 0.543 56 R N -0.140 120.398 120.500 0.062 0.000 2.783 56 R HA 0.519 4.863 4.340 0.006 0.000 0.276 56 R C 0.384 176.715 176.300 0.052 0.000 1.223 56 R CA -0.402 55.724 56.100 0.043 0.000 1.173 56 R CB 0.017 30.309 30.300 -0.014 0.000 1.157 56 R HN 0.806 nan 8.270 nan 0.000 0.600 57 A N 1.792 124.637 122.820 0.042 0.000 2.922 57 A HA 0.125 4.449 4.320 0.006 0.000 0.298 57 A C -0.729 176.872 177.584 0.029 0.000 1.588 57 A CA -0.357 51.705 52.037 0.041 0.000 1.288 57 A CB -0.406 18.619 19.000 0.043 0.000 1.130 57 A HN 0.475 nan 8.150 nan 0.000 0.557 58 D N 0.441 120.856 120.400 0.025 0.000 0.000 58 D HA 0.310 4.954 4.640 0.006 0.000 0.000 58 D C -0.284 176.048 176.300 0.054 0.000 0.000 58 D CA -0.327 53.686 54.000 0.021 0.000 0.000 58 D CB 0.867 41.657 40.800 -0.018 0.000 0.000 58 D HN 0.515 nan 8.370 nan 0.000 0.000 59 N N 0.606 119.350 118.700 0.075 0.000 2.844 59 N HA 0.292 5.035 4.740 0.006 0.000 0.268 59 N C -2.344 173.242 175.510 0.128 0.000 1.574 59 N CA -0.777 52.326 53.050 0.088 0.000 0.838 59 N CB 1.610 40.136 38.487 0.066 0.000 1.177 59 N HN 0.183 nan 8.380 nan 0.000 0.495 60 P HA 0.423 nan 4.420 nan 0.000 0.288 60 P C -0.502 176.911 177.300 0.189 0.000 1.297 60 P CA -0.523 62.676 63.100 0.165 0.000 0.864 60 P CB 1.192 33.004 31.700 0.186 0.000 1.237 61 S N 0.474 116.247 115.700 0.122 0.000 2.565 61 S HA 0.466 4.940 4.470 0.006 0.000 0.276 61 S C -0.285 174.420 174.600 0.176 0.000 1.326 61 S CA -0.358 57.868 58.200 0.043 0.000 1.045 61 S CB -0.126 63.081 63.200 0.013 0.000 0.918 61 S HN 0.545 nan 8.310 nan 0.000 0.505 62 W N 1.245 122.612 121.300 0.112 0.000 3.074 62 W HA 0.632 5.295 4.660 0.005 0.000 0.332 62 W C -2.208 174.443 176.519 0.220 0.000 1.253 62 W CA -1.278 56.157 57.345 0.149 0.000 1.180 62 W CB 0.752 30.283 29.460 0.117 0.000 1.445 62 W HN 0.737 nan 8.180 nan 0.000 0.573 63 W N 2.263 123.837 121.300 0.457 0.000 3.127 63 W HA 0.586 5.247 4.660 0.003 0.000 0.330 63 W C -1.831 174.943 176.519 0.426 0.000 1.187 63 W CA -0.591 56.946 57.345 0.320 0.000 1.198 63 W CB 2.183 31.714 29.460 0.118 0.000 1.408 63 W HN 0.575 nan 8.180 nan 0.000 0.529 64 E N 3.747 123.643 120.200 -0.507 0.000 2.343 64 E HA 0.496 4.849 4.350 0.006 0.000 0.278 64 E C -2.234 173.724 176.600 -1.071 0.000 0.910 64 E CA -0.822 55.263 56.400 -0.525 0.000 0.757 64 E CB 2.597 32.237 29.700 -0.100 0.000 1.218 64 E HN 0.355 nan 8.360 nan 0.000 0.435 65 V N 2.744 122.209 119.914 -0.748 0.000 2.547 65 V HA 0.415 4.539 4.120 0.006 0.000 0.299 65 V C -1.236 174.810 176.094 -0.081 0.000 1.040 65 V CA -0.386 61.677 62.300 -0.395 0.000 0.913 65 V CB 1.864 33.597 31.823 -0.149 0.000 0.992 65 V HN 0.749 nan 8.190 nan 0.000 0.449 66 D N 4.609 124.976 120.400 -0.055 0.000 2.414 66 D HA 0.307 4.950 4.640 0.006 0.000 0.232 66 D C 0.765 176.983 176.300 -0.136 0.000 1.070 66 D CA -0.205 53.756 54.000 -0.064 0.000 0.839 66 D CB 1.427 42.251 40.800 0.039 0.000 1.079 66 D HN 0.498 nan 8.370 nan 0.000 0.521 67 L N 3.334 124.440 121.223 -0.195 0.000 2.551 67 L HA 0.023 4.367 4.340 0.006 0.000 0.228 67 L C 1.434 178.217 176.870 -0.146 0.000 1.153 67 L CA 0.256 55.011 54.840 -0.143 0.000 0.851 67 L CB -0.361 41.620 42.059 -0.131 0.000 0.959 67 L HN 0.563 nan 8.230 nan 0.000 0.451 68 K N -0.561 119.721 120.400 -0.197 0.000 3.615 68 K HA -0.202 4.122 4.320 0.006 0.000 0.269 68 K C 0.081 176.594 176.600 -0.144 0.000 1.107 68 K CA 1.619 57.817 56.287 -0.148 0.000 1.059 68 K CB -1.048 31.400 32.500 -0.087 0.000 1.317 68 K HN 0.513 nan 8.250 nan 0.000 0.494 69 K N -0.646 119.658 120.400 -0.160 0.000 2.578 69 K HA 0.465 4.789 4.320 0.006 0.000 0.287 69 K C -0.673 175.846 176.600 -0.135 0.000 1.010 69 K CA -1.187 55.025 56.287 -0.126 0.000 0.889 69 K CB 0.923 33.378 32.500 -0.076 0.000 1.514 69 K HN -0.203 nan 8.250 nan 0.000 0.424 70 M N 2.011 121.553 119.600 -0.097 0.000 2.238 70 M HA 0.167 4.651 4.480 0.006 0.000 0.350 70 M C -0.460 175.807 176.300 -0.055 0.000 1.321 70 M CA 0.687 55.942 55.300 -0.076 0.000 1.097 70 M CB -0.112 32.462 32.600 -0.043 0.000 1.713 70 M HN 0.718 nan 8.290 nan 0.000 0.455 71 D N 2.044 122.413 120.400 -0.051 0.000 2.732 71 D HA 0.473 5.117 4.640 0.006 0.000 0.292 71 D C -1.011 175.282 176.300 -0.012 0.000 1.135 71 D CA -0.457 53.526 54.000 -0.029 0.000 1.071 71 D CB 1.845 42.625 40.800 -0.034 0.000 1.457 71 D HN 0.237 nan 8.370 nan 0.000 0.547 72 K N 0.603 121.008 120.400 0.008 0.000 2.244 72 K HA 0.480 4.804 4.320 0.006 0.000 0.260 72 K C -0.891 175.736 176.600 0.045 0.000 0.951 72 K CA -0.723 55.581 56.287 0.027 0.000 0.826 72 K CB 2.030 34.552 32.500 0.038 0.000 1.108 72 K HN 0.153 nan 8.250 nan 0.000 0.433 73 V N 2.364 122.311 119.914 0.055 0.000 2.384 73 V HA 0.419 4.542 4.120 0.006 0.000 0.287 73 V C 0.842 177.040 176.094 0.173 0.000 1.020 73 V CA -0.412 61.940 62.300 0.087 0.000 0.850 73 V CB 1.332 33.160 31.823 0.007 0.000 0.987 73 V HN 0.991 nan 8.190 nan 0.000 0.436 74 G N 3.740 112.662 108.800 0.203 0.000 2.968 74 G HA2 0.362 4.326 3.960 0.006 0.000 0.206 74 G HA3 0.362 4.326 3.960 0.006 0.000 0.206 74 G C -0.235 174.829 174.900 0.274 0.000 2.051 74 G CA -0.405 44.823 45.100 0.215 0.000 0.773 74 G HN 0.429 nan 8.290 nan 0.000 0.741 75 L N 1.091 122.478 121.223 0.273 0.000 2.410 75 L HA 0.467 4.811 4.340 0.006 0.000 0.273 75 L C -0.273 176.842 176.870 0.409 0.000 1.152 75 L CA -0.058 54.959 54.840 0.295 0.000 0.855 75 L CB 1.383 43.577 42.059 0.225 0.000 1.129 75 L HN 0.023 nan 8.230 nan 0.000 0.463 76 V N 5.351 125.477 119.914 0.353 0.000 2.444 76 V HA 0.444 4.568 4.120 0.006 0.000 0.294 76 V C -0.263 175.991 176.094 0.267 0.000 1.022 76 V CA -0.965 61.535 62.300 0.333 0.000 0.850 76 V CB 1.650 33.707 31.823 0.390 0.000 0.992 76 V HN 0.632 nan 8.190 nan 0.000 0.426 77 K N 5.844 126.407 120.400 0.271 0.000 2.307 77 K HA 0.680 5.004 4.320 0.006 0.000 0.263 77 K C -1.156 175.516 176.600 0.121 0.000 0.973 77 K CA -0.480 55.898 56.287 0.153 0.000 0.846 77 K CB 2.355 34.992 32.500 0.228 0.000 1.100 77 K HN 0.526 nan 8.250 nan 0.000 0.438 78 I N 3.730 124.289 120.570 -0.018 0.000 2.355 78 I HA 0.266 4.439 4.170 0.006 0.000 0.288 78 I C -0.903 175.138 176.117 -0.127 0.000 0.999 78 I CA -0.895 60.406 61.300 0.001 0.000 1.163 78 I CB 0.701 38.730 38.000 0.049 0.000 1.316 78 I HN 0.472 nan 8.210 nan 0.000 0.454 79 Y N 4.680 124.946 120.300 -0.057 0.000 2.331 79 Y HA 0.312 4.864 4.550 0.003 0.000 0.338 79 Y C 0.497 176.343 175.900 -0.091 0.000 0.992 79 Y CA -0.633 57.437 58.100 -0.050 0.000 1.121 79 Y CB 1.112 39.548 38.460 -0.039 0.000 1.184 79 Y HN 0.514 nan 8.280 nan 0.000 0.469 80 N N 2.485 121.213 118.700 0.048 0.000 2.483 80 N HA 0.150 4.894 4.740 0.006 0.000 0.269 80 N C -0.251 175.263 175.510 0.006 0.000 1.209 80 N CA -0.567 52.475 53.050 -0.014 0.000 0.969 80 N CB 0.693 39.167 38.487 -0.022 0.000 1.173 80 N HN 0.677 nan 8.380 nan 0.000 0.475 81 R N -0.402 120.083 120.500 -0.025 0.000 2.697 81 R HA -0.031 4.313 4.340 0.006 0.000 0.265 81 R C 0.640 176.943 176.300 0.005 0.000 1.009 81 R CA 1.059 57.158 56.100 -0.002 0.000 1.099 81 R CB 0.241 30.526 30.300 -0.024 0.000 0.965 81 R HN 0.828 nan 8.270 nan 0.000 0.428 82 T N -1.921 112.645 114.554 0.020 0.000 2.966 82 T HA -0.020 4.334 4.350 0.006 0.000 0.254 82 T C 1.031 175.740 174.700 0.014 0.000 0.961 82 T CA 0.157 62.268 62.100 0.017 0.000 0.915 82 T CB 0.089 68.972 68.868 0.026 0.000 1.186 82 T HN 0.761 nan 8.240 nan 0.000 0.505 83 D N 2.379 122.792 120.400 0.022 0.000 2.234 83 D HA 0.311 4.955 4.640 0.006 0.000 0.205 83 D C 0.784 177.084 176.300 -0.000 0.000 0.962 83 D CA 0.579 54.590 54.000 0.018 0.000 0.855 83 D CB 0.165 40.987 40.800 0.037 0.000 0.951 83 D HN 0.665 nan 8.370 nan 0.000 0.500 84 A N -0.448 122.363 122.820 -0.014 0.000 2.567 84 A HA 0.346 4.669 4.320 0.006 0.000 0.291 84 A C -0.705 176.847 177.584 -0.054 0.000 1.048 84 A CA -0.447 51.569 52.037 -0.035 0.000 0.661 84 A CB 0.794 19.763 19.000 -0.050 0.000 1.288 84 A HN -0.045 nan 8.150 nan 0.000 0.424 85 E N -0.001 120.167 120.200 -0.053 0.000 2.403 85 E HA -0.243 4.111 4.350 0.006 0.000 0.241 85 E C 1.139 177.705 176.600 -0.057 0.000 1.201 85 E CA 1.402 57.766 56.400 -0.060 0.000 0.721 85 E CB -2.403 27.243 29.700 -0.090 0.000 1.245 85 E HN 1.304 nan 8.360 nan 0.000 0.392 86 T N -2.116 112.415 114.554 -0.038 0.000 2.962 86 T HA -0.230 4.124 4.350 0.006 0.000 0.270 86 T C 1.709 176.395 174.700 -0.023 0.000 1.088 86 T CA 1.350 63.431 62.100 -0.031 0.000 1.127 86 T CB -0.028 68.832 68.868 -0.015 0.000 0.883 86 T HN 0.306 nan 8.240 nan 0.000 0.493 87 Q N 1.836 121.627 119.800 -0.014 0.000 2.364 87 Q HA -0.071 4.273 4.340 0.006 0.000 0.207 87 Q C 2.073 178.074 176.000 0.002 0.000 0.970 87 Q CA 0.959 56.763 55.803 0.002 0.000 0.888 87 Q CB -0.615 28.127 28.738 0.006 0.000 0.951 87 Q HN 0.561 nan 8.270 nan 0.000 0.469 88 R N 0.054 120.537 120.500 -0.027 0.000 2.105 88 R HA -0.035 4.309 4.340 0.006 0.000 0.239 88 R C 0.687 176.964 176.300 -0.038 0.000 1.135 88 R CA 0.772 56.849 56.100 -0.038 0.000 0.967 88 R CB -0.293 29.957 30.300 -0.084 0.000 0.861 88 R HN 0.166 nan 8.270 nan 0.000 0.442 89 L N 1.825 123.011 121.223 -0.062 0.000 2.395 89 L HA 0.091 4.434 4.340 0.006 0.000 0.268 89 L C -0.638 176.297 176.870 0.108 0.000 1.223 89 L CA 0.357 55.134 54.840 -0.105 0.000 1.093 89 L CB 0.009 41.944 42.059 -0.206 0.000 1.349 89 L HN 0.079 nan 8.230 nan 0.000 0.427 90 S N 1.452 117.291 115.700 0.232 0.000 2.588 90 S HA 0.428 4.902 4.470 0.006 0.000 0.269 90 S C -0.190 174.593 174.600 0.304 0.000 1.157 90 S CA -0.886 57.499 58.200 0.308 0.000 0.824 90 S CB 1.003 64.287 63.200 0.141 0.000 1.126 90 S HN 0.427 nan 8.310 nan 0.000 0.464 91 N N 0.189 118.969 118.700 0.133 0.000 2.667 91 N HA -0.164 4.579 4.740 0.006 0.000 0.263 91 N C -0.695 174.903 175.510 0.146 0.000 1.038 91 N CA 1.264 54.376 53.050 0.103 0.000 0.749 91 N CB -1.818 36.776 38.487 0.179 0.000 0.892 91 N HN 0.954 nan 8.380 nan 0.000 0.546 92 F N -1.318 118.497 119.950 -0.225 0.000 2.599 92 F HA 0.760 5.289 4.527 0.004 0.000 0.311 92 F C -0.332 175.370 175.800 -0.163 0.000 1.076 92 F CA -1.349 56.592 58.000 -0.099 0.000 0.937 92 F CB 1.309 40.292 39.000 -0.027 0.000 1.282 92 F HN -0.159 nan 8.300 nan 0.000 0.460 93 D N 1.478 122.009 120.400 0.219 0.000 2.181 93 D HA 0.571 5.215 4.640 0.006 0.000 0.248 93 D C -0.945 175.544 176.300 0.316 0.000 1.020 93 D CA -0.313 53.797 54.000 0.184 0.000 0.891 93 D CB 2.477 43.402 40.800 0.209 0.000 1.187 93 D HN 0.467 nan 8.370 nan 0.000 0.443 94 V N 2.974 123.048 119.914 0.267 0.000 2.378 94 V HA 0.458 4.582 4.120 0.006 0.000 0.288 94 V C -0.035 176.190 176.094 0.219 0.000 1.016 94 V CA -0.616 61.874 62.300 0.318 0.000 0.840 94 V CB 1.058 33.130 31.823 0.414 0.000 0.994 94 V HN 0.356 nan 8.190 nan 0.000 0.431 95 I N 5.576 126.197 120.570 0.085 0.000 2.509 95 I HA 0.504 4.678 4.170 0.006 0.000 0.293 95 I C -1.101 174.838 176.117 -0.297 0.000 1.020 95 I CA -0.829 60.393 61.300 -0.129 0.000 1.088 95 I CB 2.131 40.025 38.000 -0.178 0.000 1.267 95 I HN 0.304 nan 8.210 nan 0.000 0.430 96 L N 6.406 127.365 121.223 -0.441 0.000 2.317 96 L HA 0.495 4.839 4.340 0.006 0.000 0.281 96 L C -0.964 175.638 176.870 -0.447 0.000 1.024 96 L CA -0.290 54.325 54.840 -0.374 0.000 0.810 96 L CB 0.844 42.668 42.059 -0.392 0.000 1.240 96 L HN 0.312 nan 8.230 nan 0.000 0.427 97 Y N 0.660 120.975 120.300 0.025 0.000 2.499 97 Y HA 0.441 4.993 4.550 0.003 0.000 0.347 97 Y C 0.150 176.122 175.900 0.120 0.000 0.987 97 Y CA -1.310 56.836 58.100 0.076 0.000 1.044 97 Y CB 1.532 40.040 38.460 0.079 0.000 1.245 97 Y HN 0.686 nan 8.280 nan 0.000 0.461 98 D N -0.513 120.031 120.400 0.240 0.000 2.478 98 D HA 0.050 4.694 4.640 0.006 0.000 0.274 98 D C 0.510 176.932 176.300 0.203 0.000 1.234 98 D CA -0.321 53.767 54.000 0.147 0.000 1.069 98 D CB 0.356 41.205 40.800 0.082 0.000 1.113 98 D HN 0.461 nan 8.370 nan 0.000 0.571 99 N N -1.423 117.340 118.700 0.106 0.000 2.453 99 N HA -0.076 4.668 4.740 0.006 0.000 0.183 99 N C 0.175 175.769 175.510 0.140 0.000 1.041 99 N CA 0.705 53.819 53.050 0.107 0.000 0.900 99 N CB -0.239 38.266 38.487 0.029 0.000 0.961 99 N HN 0.414 nan 8.380 nan 0.000 0.443 100 N N -0.298 118.467 118.700 0.108 0.000 2.238 100 N HA 0.250 4.994 4.740 0.006 0.000 0.222 100 N C -0.581 174.954 175.510 0.042 0.000 1.133 100 N CA -0.160 52.927 53.050 0.062 0.000 0.854 100 N CB 0.445 38.956 38.487 0.039 0.000 1.041 100 N HN 0.012 nan 8.380 nan 0.000 0.510 101 R N 0.310 120.860 120.500 0.084 0.000 3.770 101 R HA -0.139 4.205 4.340 0.006 0.000 0.305 101 R C -1.045 175.334 176.300 0.132 0.000 1.184 101 R CA 0.256 56.359 56.100 0.005 0.000 0.823 101 R CB -1.878 28.253 30.300 -0.282 0.000 1.285 101 R HN 0.376 nan 8.270 nan 0.000 0.499 102 N N 1.875 120.672 118.700 0.163 0.000 2.497 102 N HA 0.003 4.747 4.740 0.006 0.000 0.271 102 N C 0.149 175.786 175.510 0.212 0.000 1.142 102 N CA 0.074 53.217 53.050 0.156 0.000 0.965 102 N CB 0.833 39.370 38.487 0.083 0.000 1.077 102 N HN 0.246 nan 8.380 nan 0.000 0.462 103 E N 1.481 121.773 120.200 0.153 0.000 2.299 103 E HA 0.061 4.415 4.350 0.006 0.000 0.272 103 E C 0.758 177.310 176.600 -0.080 0.000 1.043 103 E CA -0.328 56.007 56.400 -0.107 0.000 0.895 103 E CB 0.567 30.205 29.700 -0.104 0.000 1.011 103 E HN 0.472 nan 8.360 nan 0.000 0.432 104 V N 1.395 121.232 119.914 -0.128 0.000 3.635 104 V HA 0.593 4.717 4.120 0.006 0.000 0.266 104 V C 0.304 176.378 176.094 -0.034 0.000 1.316 104 V CA 0.450 62.718 62.300 -0.054 0.000 1.060 104 V CB 0.144 31.950 31.823 -0.028 0.000 0.820 104 V HN 0.575 nan 8.190 nan 0.000 0.447 105 A N 0.105 122.884 122.820 -0.068 0.000 2.605 105 A HA 0.783 5.107 4.320 0.006 0.000 0.294 105 A C -1.058 176.560 177.584 0.056 0.000 1.062 105 A CA -0.568 51.499 52.037 0.051 0.000 0.682 105 A CB 1.854 20.970 19.000 0.193 0.000 1.278 105 A HN 0.320 nan 8.150 nan 0.000 0.410 106 K N 1.147 121.647 120.400 0.167 0.000 2.550 106 K HA 0.559 4.883 4.320 0.006 0.000 0.252 106 K C -1.605 175.111 176.600 0.193 0.000 0.943 106 K CA -0.453 55.934 56.287 0.167 0.000 0.806 106 K CB 1.568 34.108 32.500 0.066 0.000 1.289 106 K HN 0.685 nan 8.250 nan 0.000 0.435 107 K N 2.095 122.627 120.400 0.222 0.000 2.316 107 K HA 0.267 4.590 4.320 0.006 0.000 0.251 107 K C -1.360 175.280 176.600 0.068 0.000 0.934 107 K CA -1.035 55.300 56.287 0.080 0.000 0.802 107 K CB 1.827 34.286 32.500 -0.068 0.000 1.171 107 K HN 0.527 nan 8.250 nan 0.000 0.426 108 H N 0.553 119.574 119.070 -0.082 0.000 2.472 108 H HA 0.469 5.028 4.556 0.006 0.000 0.338 108 H C -1.315 173.850 175.328 -0.272 0.000 1.133 108 H CA -0.638 55.318 56.048 -0.153 0.000 1.216 108 H CB 1.134 30.837 29.762 -0.099 0.000 1.497 108 H HN 0.174 nan 8.280 nan 0.000 0.500 109 V N 5.864 125.132 119.914 -1.078 0.000 2.444 109 V HA 0.127 4.251 4.120 0.006 0.000 0.294 109 V C 0.421 176.005 176.094 -0.850 0.000 1.022 109 V CA -0.836 60.919 62.300 -0.908 0.000 0.850 109 V CB 1.552 32.609 31.823 -1.277 0.000 0.992 109 V HN 0.899 nan 8.190 nan 0.000 0.426 110 N N 3.307 121.838 118.700 -0.282 0.000 2.081 110 N HA 0.006 4.749 4.740 0.006 0.000 0.191 110 N C 0.378 175.857 175.510 -0.052 0.000 1.053 110 N CA 1.141 54.151 53.050 -0.066 0.000 0.846 110 N CB 0.099 38.610 38.487 0.040 0.000 1.032 110 N HN 0.876 nan 8.380 nan 0.000 0.431 111 N N -0.145 118.535 118.700 -0.032 0.000 2.396 111 N HA 0.212 4.956 4.740 0.006 0.000 0.275 111 N C -1.538 173.988 175.510 0.026 0.000 1.218 111 N CA -0.527 52.540 53.050 0.029 0.000 0.812 111 N CB 1.656 40.160 38.487 0.028 0.000 1.592 111 N HN -0.144 nan 8.380 nan 0.000 0.480 112 L N 1.272 122.532 121.223 0.061 0.000 2.350 112 L HA 0.289 4.633 4.340 0.006 0.000 0.275 112 L C 1.798 178.678 176.870 0.016 0.000 1.099 112 L CA 0.127 54.992 54.840 0.042 0.000 0.808 112 L CB 1.376 43.468 42.059 0.054 0.000 1.149 112 L HN 0.910 nan 8.230 nan 0.000 0.442 113 S N 0.080 115.781 115.700 0.002 0.000 2.468 113 S HA 0.253 4.726 4.470 0.006 0.000 0.226 113 S C 0.871 175.469 174.600 -0.004 0.000 1.051 113 S CA 0.244 58.443 58.200 -0.002 0.000 0.943 113 S CB -0.078 63.117 63.200 -0.008 0.000 0.810 113 S HN 0.647 nan 8.310 nan 0.000 0.509 114 G N 0.786 109.579 108.800 -0.010 0.000 2.849 114 G HA2 0.467 4.430 3.960 0.006 0.000 0.174 114 G HA3 0.467 4.430 3.960 0.006 0.000 0.174 114 G C 0.070 174.965 174.900 -0.009 0.000 1.370 114 G CA -0.420 44.674 45.100 -0.010 0.000 1.040 114 G HN 0.334 nan 8.290 nan 0.000 0.582 115 E N -0.703 119.491 120.200 -0.009 0.000 2.479 115 E HA 0.186 4.540 4.350 0.006 0.000 0.193 115 E C 0.400 176.982 176.600 -0.030 0.000 1.049 115 E CA 0.348 56.751 56.400 0.005 0.000 0.870 115 E CB 0.399 30.123 29.700 0.040 0.000 0.944 115 E HN 0.345 nan 8.360 nan 0.000 0.492 116 S N -1.033 114.607 115.700 -0.099 0.000 2.596 116 S HA 0.555 5.029 4.470 0.006 0.000 0.270 116 S C -1.142 173.369 174.600 -0.149 0.000 1.155 116 S CA -0.958 57.106 58.200 -0.227 0.000 0.827 116 S CB 2.318 65.149 63.200 -0.616 0.000 1.130 116 S HN -0.055 nan 8.310 nan 0.000 0.467 117 V N 1.354 121.191 119.914 -0.128 0.000 2.789 117 V HA 0.883 5.007 4.120 0.006 0.000 0.311 117 V C -0.636 175.426 176.094 -0.054 0.000 1.073 117 V CA 0.110 62.376 62.300 -0.055 0.000 0.921 117 V CB 2.068 33.908 31.823 0.028 0.000 1.009 117 V HN 1.507 nan 8.190 nan 0.000 0.426 118 S N 7.157 122.833 115.700 -0.040 0.000 2.482 118 S HA 0.851 5.325 4.470 0.006 0.000 0.303 118 S C -1.168 173.428 174.600 -0.007 0.000 1.091 118 S CA -0.637 57.558 58.200 -0.008 0.000 1.057 118 S CB 1.308 64.495 63.200 -0.022 0.000 1.031 118 S HN 0.744 nan 8.310 nan 0.000 0.485 119 L N 2.430 123.668 121.223 0.025 0.000 2.388 119 L HA 0.629 4.973 4.340 0.006 0.000 0.264 119 L C -1.134 175.702 176.870 -0.058 0.000 0.998 119 L CA -0.857 53.942 54.840 -0.068 0.000 0.817 119 L CB 2.193 44.199 42.059 -0.089 0.000 1.338 119 L HN 0.642 nan 8.230 nan 0.000 0.414 120 D N 0.932 121.213 120.400 -0.199 0.000 2.462 120 D HA 0.309 4.953 4.640 0.006 0.000 0.245 120 D C -0.280 175.892 176.300 -0.213 0.000 1.122 120 D CA -0.311 53.632 54.000 -0.095 0.000 0.864 120 D CB 1.230 41.999 40.800 -0.052 0.000 1.098 120 D HN 0.273 nan 8.370 nan 0.000 0.541 121 F N 2.461 122.439 119.950 0.047 0.000 2.732 121 F HA 0.168 4.699 4.527 0.007 0.000 0.303 121 F C 1.241 177.059 175.800 0.031 0.000 1.110 121 F CA -0.275 57.747 58.000 0.036 0.000 1.355 121 F CB 0.218 39.243 39.000 0.042 0.000 1.081 121 F HN 0.217 nan 8.300 nan 0.000 0.565 122 K N 1.117 121.605 120.400 0.146 0.000 3.125 122 K HA -0.282 4.041 4.320 0.006 0.000 0.268 122 K C 0.102 176.761 176.600 0.098 0.000 1.078 122 K CA 0.989 57.330 56.287 0.091 0.000 0.775 122 K CB -2.175 30.356 32.500 0.052 0.000 1.253 122 K HN 0.678 nan 8.250 nan 0.000 0.486 123 E N -1.541 118.730 120.200 0.117 0.000 2.868 123 E HA -0.197 4.157 4.350 0.006 0.000 0.278 123 E C -0.139 176.508 176.600 0.078 0.000 1.009 123 E CA 0.699 57.153 56.400 0.090 0.000 0.856 123 E CB -0.376 29.363 29.700 0.065 0.000 1.428 123 E HN 0.258 nan 8.360 nan 0.000 0.423 124 K N 0.999 121.459 120.400 0.100 0.000 2.448 124 K HA 0.119 4.443 4.320 0.006 0.000 0.278 124 K C 0.701 177.318 176.600 0.030 0.000 1.009 124 K CA 0.729 57.058 56.287 0.069 0.000 0.995 124 K CB 0.702 33.258 32.500 0.093 0.000 0.917 124 K HN 0.243 nan 8.250 nan 0.000 0.481 125 G N 1.199 110.009 108.800 0.017 0.000 2.354 125 G HA2 0.452 4.416 3.960 0.006 0.000 0.266 125 G HA3 0.452 4.416 3.960 0.006 0.000 0.266 125 G C -0.685 174.205 174.900 -0.016 0.000 1.242 125 G CA -0.161 44.939 45.100 0.000 0.000 0.923 125 G HN 0.617 nan 8.290 nan 0.000 0.476 126 A N 2.522 125.321 122.820 -0.034 0.000 2.604 126 A HA 0.720 5.044 4.320 0.006 0.000 0.295 126 A C 0.568 178.102 177.584 -0.085 0.000 1.067 126 A CA -0.628 51.382 52.037 -0.045 0.000 0.683 126 A CB 1.348 20.304 19.000 -0.073 0.000 1.281 126 A HN 0.741 nan 8.150 nan 0.000 0.407 127 R N -0.542 119.881 120.500 -0.127 0.000 2.195 127 R HA 0.284 4.628 4.340 0.006 0.000 0.197 127 R C -0.845 175.186 176.300 -0.448 0.000 0.990 127 R CA 0.727 56.618 56.100 -0.348 0.000 1.048 127 R CB 0.190 30.156 30.300 -0.557 0.000 0.997 127 R HN 0.694 nan 8.270 nan 0.000 0.502 128 Y N -0.002 120.303 120.300 0.009 0.000 2.446 128 Y HA 0.496 5.060 4.550 0.025 0.000 0.345 128 Y C -0.515 175.401 175.900 0.026 0.000 0.984 128 Y CA -1.048 57.061 58.100 0.015 0.000 1.058 128 Y CB 1.888 40.373 38.460 0.041 0.000 1.220 128 Y HN -0.136 nan 8.280 nan 0.000 0.455 129 I N 3.204 123.874 120.570 0.167 0.000 2.410 129 I HA 0.351 4.525 4.170 0.006 0.000 0.286 129 I C -0.689 175.554 176.117 0.210 0.000 1.009 129 I CA -0.704 60.672 61.300 0.127 0.000 1.111 129 I CB 1.658 39.716 38.000 0.096 0.000 1.262 129 I HN 0.476 nan 8.210 nan 0.000 0.443 130 K N 5.984 126.527 120.400 0.240 0.000 2.221 130 K HA 0.693 5.017 4.320 0.006 0.000 0.258 130 K C -1.459 175.357 176.600 0.361 0.000 0.944 130 K CA -0.573 55.894 56.287 0.300 0.000 0.823 130 K CB 1.952 34.611 32.500 0.264 0.000 1.113 130 K HN 0.363 nan 8.250 nan 0.000 0.431 131 V N 4.594 124.795 119.914 0.478 0.000 2.347 131 V HA 0.332 4.456 4.120 0.006 0.000 0.280 131 V C -0.518 175.808 176.094 0.388 0.000 1.021 131 V CA -0.641 61.899 62.300 0.401 0.000 0.847 131 V CB 1.156 33.157 31.823 0.295 0.000 0.990 131 V HN 0.728 nan 8.190 nan 0.000 0.444 132 K N 5.599 126.212 120.400 0.356 0.000 2.502 132 K HA 0.571 4.895 4.320 0.006 0.000 0.254 132 K C -0.889 175.894 176.600 0.306 0.000 0.947 132 K CA -0.673 55.819 56.287 0.341 0.000 0.834 132 K CB 1.276 33.948 32.500 0.286 0.000 1.112 132 K HN 0.608 nan 8.250 nan 0.000 0.427 133 L N 5.776 127.148 121.223 0.249 0.000 2.456 133 L HA 0.092 4.436 4.340 0.006 0.000 0.272 133 L C 1.117 178.113 176.870 0.211 0.000 1.189 133 L CA -0.147 54.825 54.840 0.219 0.000 0.846 133 L CB 0.533 42.675 42.059 0.138 0.000 1.111 133 L HN 0.716 nan 8.230 nan 0.000 0.475 134 L N 1.304 122.653 121.223 0.210 0.000 2.529 134 L HA 0.091 4.435 4.340 0.006 0.000 0.223 134 L C 0.587 177.540 176.870 0.138 0.000 1.113 134 L CA 0.340 55.288 54.840 0.180 0.000 0.861 134 L CB 0.004 42.188 42.059 0.208 0.000 1.012 134 L HN 0.634 nan 8.230 nan 0.000 0.461 135 T N 0.408 115.039 114.554 0.129 0.000 2.733 135 T HA 0.238 4.592 4.350 0.006 0.000 0.294 135 T C 0.467 175.221 174.700 0.089 0.000 0.956 135 T CA -0.101 62.057 62.100 0.098 0.000 0.987 135 T CB 1.378 70.299 68.868 0.087 0.000 0.920 135 T HN -0.020 nan 8.240 nan 0.000 0.470 136 S N 1.916 117.664 115.700 0.080 0.000 2.593 136 S HA 0.478 4.952 4.470 0.006 0.000 0.269 136 S C 1.517 176.152 174.600 0.057 0.000 1.334 136 S CA 0.349 58.593 58.200 0.073 0.000 1.015 136 S CB 0.568 63.809 63.200 0.069 0.000 0.912 136 S HN 1.165 nan 8.310 nan 0.000 0.541 137 G N 0.105 108.937 108.800 0.052 0.000 2.147 137 G HA2 -0.199 3.765 3.960 0.006 0.000 0.244 137 G HA3 -0.199 3.765 3.960 0.006 0.000 0.244 137 G C -0.212 174.712 174.900 0.039 0.000 1.005 137 G CA 0.075 45.200 45.100 0.042 0.000 0.713 137 G HN 0.709 nan 8.290 nan 0.000 0.515 138 V N 0.866 120.804 119.914 0.041 0.000 2.487 138 V HA 0.507 4.631 4.120 0.006 0.000 0.298 138 V C -2.010 174.096 176.094 0.020 0.000 1.028 138 V CA -1.907 60.410 62.300 0.029 0.000 0.860 138 V CB 2.253 34.093 31.823 0.029 0.000 0.991 138 V HN 0.085 nan 8.190 nan 0.000 0.427 139 P HA 0.166 nan 4.420 nan 0.000 0.268 139 P C -0.768 176.481 177.300 -0.086 0.000 1.205 139 P CA -0.277 62.823 63.100 -0.000 0.000 0.771 139 P CB 0.583 32.315 31.700 0.052 0.000 0.858 140 L N 3.181 124.359 121.223 -0.074 0.000 2.264 140 L HA 0.438 4.782 4.340 0.006 0.000 0.289 140 L C -0.507 176.267 176.870 -0.159 0.000 1.044 140 L CA 0.422 55.198 54.840 -0.107 0.000 0.807 140 L CB 0.418 42.454 42.059 -0.038 0.000 1.192 140 L HN 0.182 nan 8.230 nan 0.000 0.425 141 S N 6.158 121.725 115.700 -0.222 0.000 2.605 141 S HA 0.701 5.175 4.470 0.006 0.000 0.308 141 S C -0.764 173.724 174.600 -0.187 0.000 1.113 141 S CA -0.489 57.593 58.200 -0.197 0.000 1.049 141 S CB 1.063 64.102 63.200 -0.268 0.000 1.001 141 S HN 0.535 nan 8.310 nan 0.000 0.480 142 L N 2.445 123.545 121.223 -0.205 0.000 2.356 142 L HA 0.548 4.892 4.340 0.006 0.000 0.277 142 L C 1.078 177.843 176.870 -0.176 0.000 0.996 142 L CA -0.715 53.966 54.840 -0.265 0.000 0.822 142 L CB 1.709 43.454 42.059 -0.524 0.000 1.256 142 L HN 0.792 nan 8.230 nan 0.000 0.413 143 A N 2.515 125.278 122.820 -0.095 0.000 1.929 143 A HA 0.028 4.352 4.320 0.006 0.000 0.216 143 A C 0.576 178.096 177.584 -0.107 0.000 1.176 143 A CA 1.349 53.348 52.037 -0.065 0.000 0.628 143 A CB 0.053 19.052 19.000 -0.003 0.000 0.816 143 A HN 0.736 nan 8.150 nan 0.000 0.444 144 E N -2.798 117.345 120.200 -0.095 0.000 2.401 144 E HA 0.489 4.842 4.350 0.006 0.000 0.283 144 E C -2.012 174.582 176.600 -0.009 0.000 1.053 144 E CA -0.323 56.011 56.400 -0.110 0.000 0.842 144 E CB 1.666 31.204 29.700 -0.271 0.000 1.222 144 E HN 0.029 nan 8.360 nan 0.000 0.429 145 V N 3.282 123.165 119.914 -0.052 0.000 2.443 145 V HA 0.488 4.612 4.120 0.006 0.000 0.293 145 V C -0.687 175.484 176.094 0.128 0.000 1.021 145 V CA -0.685 61.640 62.300 0.042 0.000 0.848 145 V CB 1.640 33.398 31.823 -0.109 0.000 0.998 145 V HN 0.601 nan 8.190 nan 0.000 0.424 146 E N 3.391 123.697 120.200 0.176 0.000 2.183 146 E HA 0.742 5.096 4.350 0.006 0.000 0.271 146 E C -1.371 175.177 176.600 -0.087 0.000 0.919 146 E CA -0.734 55.676 56.400 0.017 0.000 0.781 146 E CB 2.856 32.639 29.700 0.138 0.000 1.140 146 E HN 0.417 nan 8.360 nan 0.000 0.402 147 V N 3.594 123.281 119.914 -0.378 0.000 2.638 147 V HA 0.463 4.586 4.120 0.006 0.000 0.306 147 V C -1.040 174.722 176.094 -0.553 0.000 1.052 147 V CA -0.769 61.386 62.300 -0.241 0.000 0.885 147 V CB 0.748 32.539 31.823 -0.054 0.000 0.999 147 V HN 0.536 nan 8.190 nan 0.000 0.424 148 F N 2.470 122.485 119.950 0.107 0.000 2.579 148 F HA 0.601 5.130 4.527 0.002 0.000 0.324 148 F C 1.284 177.130 175.800 0.076 0.000 1.058 148 F CA -0.965 57.085 58.000 0.085 0.000 0.944 148 F CB 1.995 41.042 39.000 0.079 0.000 1.245 148 F HN 0.272 nan 8.300 nan 0.000 0.477 149 R N -0.234 120.409 120.500 0.238 0.000 2.240 149 R HA 0.041 4.385 4.340 0.006 0.000 0.203 149 R C -0.373 176.007 176.300 0.133 0.000 1.011 149 R CA 0.654 56.840 56.100 0.144 0.000 1.007 149 R CB 0.029 30.391 30.300 0.102 0.000 0.911 149 R HN 0.746 nan 8.270 nan 0.000 0.468 150 E N -0.936 119.355 120.200 0.151 0.000 2.440 150 E HA 0.766 5.120 4.350 0.006 0.000 0.263 150 E C -0.660 176.007 176.600 0.111 0.000 0.938 150 E CA -0.834 55.632 56.400 0.109 0.000 0.831 150 E CB 1.046 30.789 29.700 0.072 0.000 1.456 150 E HN -0.003 nan 8.360 nan 0.000 0.427 151 S N 0.000 115.740 115.700 0.066 0.000 2.498 151 S HA 0.000 4.474 4.470 0.006 0.000 0.327 151 S CA 0.000 nan 58.200 nan 0.000 1.107 151 S CB 0.000 nan 63.200 nan 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517