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 3hua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.803 176.300 -0.828 0.000 1.140 1 M CA 0.000 54.745 55.300 -0.924 0.000 0.988 1 M CB 0.000 31.473 32.600 -1.879 0.000 1.302 2 N N 0.027 118.336 118.700 -0.653 0.000 3.039 2 N HA 0.548 5.287 4.740 -0.002 0.000 0.257 2 N C 0.072 175.456 175.510 -0.211 0.000 1.497 2 N CA -0.855 52.038 53.050 -0.262 0.000 0.861 2 N CB 0.741 39.201 38.487 -0.045 0.000 1.479 2 N HN 0.448 nan 8.380 nan 0.000 0.547 3 I N -0.344 120.189 120.570 -0.062 0.000 2.264 3 I HA 0.009 4.178 4.170 -0.002 0.000 0.248 3 I C 1.059 177.010 176.117 -0.277 0.000 1.111 3 I CA 1.375 62.569 61.300 -0.176 0.000 1.382 3 I CB -0.523 37.322 38.000 -0.259 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.902 120.780 119.950 -0.120 0.000 2.113 4 F HA -0.144 4.381 4.527 -0.003 0.000 0.297 4 F C 2.481 178.331 175.800 0.083 0.000 1.103 4 F CA 1.732 59.713 58.000 -0.031 0.000 1.248 4 F CB -0.732 38.227 39.000 -0.069 0.000 0.999 4 F HN 0.090 nan 8.300 nan 0.000 0.475 5 E N -0.094 120.169 120.200 0.106 0.000 2.110 5 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 5 E C 2.199 178.741 176.600 -0.097 0.000 0.988 5 E CA 1.359 57.747 56.400 -0.021 0.000 0.804 5 E CB -0.281 29.332 29.700 -0.145 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.645 120.107 119.600 -0.231 0.000 2.067 6 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 6 M C 2.139 178.355 176.300 -0.139 0.000 1.069 6 M CA 1.524 56.610 55.300 -0.356 0.000 1.117 6 M CB -0.004 32.322 32.600 -0.456 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.187 120.984 121.223 -0.087 0.000 2.141 7 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 7 L C 2.621 179.442 176.870 -0.082 0.000 1.094 7 L CA 0.920 55.711 54.840 -0.082 0.000 0.763 7 L CB -0.589 41.362 42.059 -0.181 0.000 0.908 7 L HN 0.331 nan 8.230 nan 0.000 0.437 8 R N 0.941 121.427 120.500 -0.024 0.000 2.091 8 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 8 R C 1.993 178.258 176.300 -0.058 0.000 1.136 8 R CA 1.721 57.745 56.100 -0.127 0.000 0.959 8 R CB -0.610 29.671 30.300 -0.032 0.000 0.856 8 R HN 0.275 nan 8.270 nan 0.000 0.437 9 I N 0.465 121.043 120.570 0.013 0.000 2.179 9 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 9 I C 1.477 177.638 176.117 0.073 0.000 1.088 9 I CA 1.694 63.034 61.300 0.066 0.000 1.357 9 I CB -0.319 37.789 38.000 0.180 0.000 1.051 9 I HN 0.190 nan 8.210 nan 0.000 0.409 10 D N 0.237 120.701 120.400 0.106 0.000 2.183 10 D HA -0.115 4.524 4.640 -0.002 0.000 0.203 10 D C 2.045 178.387 176.300 0.070 0.000 0.969 10 D CA 0.986 55.055 54.000 0.115 0.000 0.842 10 D CB -0.037 40.866 40.800 0.171 0.000 0.957 10 D HN 0.338 nan 8.370 nan 0.000 0.484 11 E N -0.057 120.156 120.200 0.021 0.000 2.389 11 E HA 0.226 4.575 4.350 -0.002 0.000 0.199 11 E C 1.328 177.930 176.600 0.004 0.000 0.978 11 E CA 0.410 56.836 56.400 0.044 0.000 0.912 11 E CB 0.801 30.520 29.700 0.031 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.628 110.395 108.800 -0.054 0.000 2.750 12 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.228 12 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.228 12 G C -0.926 173.909 174.900 -0.109 0.000 1.367 12 G CA -0.112 44.937 45.100 -0.085 0.000 0.871 12 G HN 0.183 nan 8.290 nan 0.000 0.560 13 L N -0.073 121.084 121.223 -0.110 0.000 2.482 13 L HA 0.847 5.186 4.340 -0.002 0.000 0.269 13 L C -0.167 176.648 176.870 -0.092 0.000 0.967 13 L CA -0.611 54.178 54.840 -0.085 0.000 0.851 13 L CB 1.616 43.630 42.059 -0.075 0.000 1.242 13 L HN 0.809 nan 8.230 nan 0.000 0.404 14 R N 5.295 125.759 120.500 -0.061 0.000 2.575 14 R HA 0.509 4.848 4.340 -0.002 0.000 0.293 14 R C 0.014 176.359 176.300 0.074 0.000 0.983 14 R CA -0.725 55.337 56.100 -0.063 0.000 0.887 14 R CB 1.988 32.108 30.300 -0.301 0.000 1.184 14 R HN 0.699 nan 8.270 nan 0.000 0.445 15 L N 1.379 122.635 121.223 0.054 0.000 2.567 15 L HA 0.208 4.547 4.340 -0.002 0.000 0.225 15 L C 0.174 177.097 176.870 0.088 0.000 1.119 15 L CA 0.733 55.614 54.840 0.068 0.000 0.871 15 L CB -0.034 42.046 42.059 0.035 0.000 1.036 15 L HN 0.342 nan 8.230 nan 0.000 0.459 16 K N 0.545 121.015 120.400 0.117 0.000 2.203 16 K HA 0.479 4.798 4.320 -0.002 0.000 0.251 16 K C -0.323 176.402 176.600 0.210 0.000 0.944 16 K CA -0.911 55.450 56.287 0.123 0.000 0.829 16 K CB 2.613 35.169 32.500 0.094 0.000 1.125 16 K HN -0.110 nan 8.250 nan 0.000 0.430 17 I N 3.552 124.211 120.570 0.148 0.000 2.821 17 I HA -0.143 4.026 4.170 -0.002 0.000 0.294 17 I C -0.151 176.121 176.117 0.258 0.000 1.210 17 I CA 0.577 61.965 61.300 0.147 0.000 1.430 17 I CB -0.418 37.603 38.000 0.035 0.000 1.356 17 I HN 0.559 nan 8.210 nan 0.000 0.563 18 Y N 4.451 124.848 120.300 0.160 0.000 2.638 18 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 18 Y C -1.029 174.975 175.900 0.173 0.000 1.084 18 Y CA -1.589 56.600 58.100 0.149 0.000 1.068 18 Y CB 0.951 39.464 38.460 0.088 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.480 19 K N 2.291 122.790 120.400 0.165 0.000 2.183 19 K HA 0.193 4.512 4.320 -0.002 0.000 0.274 19 K C -0.805 175.840 176.600 0.075 0.000 1.009 19 K CA -0.820 55.450 56.287 -0.028 0.000 0.888 19 K CB 0.954 33.399 32.500 -0.092 0.000 1.078 19 K HN 0.817 nan 8.250 nan 0.000 0.459 20 D N 0.710 121.085 120.400 -0.042 0.000 2.398 20 D HA -0.083 4.556 4.640 -0.002 0.000 0.264 20 D C 1.142 177.460 176.300 0.030 0.000 1.263 20 D CA -0.151 53.897 54.000 0.079 0.000 1.037 20 D CB 0.014 40.848 40.800 0.056 0.000 1.101 20 D HN 0.564 nan 8.370 nan 0.000 0.551 21 T N -3.210 111.373 114.554 0.048 0.000 2.929 21 T HA -0.122 4.227 4.350 -0.002 0.000 0.271 21 T C 1.037 175.690 174.700 -0.078 0.000 1.085 21 T CA 0.851 62.954 62.100 0.005 0.000 1.125 21 T CB -0.225 68.665 68.868 0.036 0.000 0.874 21 T HN 0.388 nan 8.240 nan 0.000 0.494 22 E N 0.877 120.981 120.200 -0.160 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.002 0.000 0.195 22 E C 1.546 177.750 176.600 -0.660 0.000 1.039 22 E CA 0.493 56.669 56.400 -0.374 0.000 0.881 22 E CB 0.143 29.603 29.700 -0.400 0.000 0.970 22 E HN 0.736 nan 8.360 nan 0.000 0.486 23 G N 1.148 109.684 108.800 -0.439 0.000 2.141 23 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.242 23 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.242 23 G C -0.121 174.512 174.900 -0.444 0.000 0.982 23 G CA -0.007 44.847 45.100 -0.408 0.000 0.662 23 G HN 0.306 nan 8.290 nan 0.000 0.527 24 Y N -0.511 119.670 120.300 -0.199 0.000 2.342 24 Y HA 0.561 5.110 4.550 -0.002 0.000 0.334 24 Y C 0.959 176.701 175.900 -0.263 0.000 1.067 24 Y CA -1.490 56.462 58.100 -0.246 0.000 1.128 24 Y CB 0.871 39.251 38.460 -0.133 0.000 1.200 24 Y HN 0.174 nan 8.280 nan 0.000 0.464 25 Y N 1.980 122.322 120.300 0.070 0.000 2.632 25 Y HA 0.120 4.669 4.550 -0.002 0.000 0.329 25 Y C 0.528 176.344 175.900 -0.140 0.000 1.174 25 Y CA 0.443 58.509 58.100 -0.057 0.000 1.469 25 Y CB 0.380 38.827 38.460 -0.022 0.000 1.242 25 Y HN 0.531 nan 8.280 nan 0.000 0.540 26 T N 4.661 119.122 114.554 -0.155 0.000 2.843 26 T HA 0.648 4.997 4.350 -0.002 0.000 0.302 26 T C -1.279 173.216 174.700 -0.343 0.000 1.232 26 T CA -0.718 61.185 62.100 -0.328 0.000 1.009 26 T CB 2.019 70.528 68.868 -0.598 0.000 1.254 26 T HN 0.544 nan 8.240 nan 0.000 0.504 27 I N -0.260 120.292 120.570 -0.030 0.000 3.102 27 I HA 0.594 4.763 4.170 -0.002 0.000 0.310 27 I C 0.629 176.930 176.117 0.307 0.000 1.246 27 I CA 0.320 61.739 61.300 0.197 0.000 0.979 27 I CB 1.691 39.784 38.000 0.155 0.000 1.267 27 I HN 0.912 nan 8.210 nan 0.000 0.451 28 G N 4.396 113.371 108.800 0.292 0.000 2.536 28 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.280 28 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.280 28 G C -0.112 174.885 174.900 0.162 0.000 1.152 28 G CA 0.323 45.534 45.100 0.185 0.000 0.970 28 G HN 0.713 nan 8.290 nan 0.000 0.549 29 I N 2.699 123.321 120.570 0.087 0.000 2.448 29 I HA 0.476 4.645 4.170 -0.002 0.000 0.284 29 I C 1.388 177.606 176.117 0.169 0.000 1.135 29 I CA 0.645 61.894 61.300 -0.085 0.000 1.207 29 I CB 0.236 37.832 38.000 -0.675 0.000 1.548 29 I HN 1.788 nan 8.210 nan 0.000 0.543 30 G N 2.731 111.713 108.800 0.305 0.000 2.249 30 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.273 30 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.273 30 G C 0.155 175.236 174.900 0.301 0.000 1.036 30 G CA 0.070 45.400 45.100 0.384 0.000 0.824 30 G HN 0.760 nan 8.290 nan 0.000 0.504 31 H N -0.360 118.816 119.070 0.177 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.002 0.000 0.267 31 H C 0.716 176.048 175.328 0.006 0.000 1.165 31 H CA -0.793 55.304 56.048 0.082 0.000 1.450 31 H CB 0.322 30.146 29.762 0.103 0.000 1.488 31 H HN 0.353 nan 8.280 nan 0.000 0.478 32 L N 5.666 126.646 121.223 -0.405 0.000 2.462 32 L HA 0.045 4.384 4.340 -0.002 0.000 0.272 32 L C -0.078 176.582 176.870 -0.350 0.000 1.166 32 L CA 0.517 55.179 54.840 -0.296 0.000 0.880 32 L CB 0.248 42.158 42.059 -0.249 0.000 1.142 32 L HN 0.853 nan 8.230 nan 0.000 0.473 33 L N 3.068 124.223 121.223 -0.112 0.000 2.200 33 L HA 0.250 4.589 4.340 -0.002 0.000 0.200 33 L C 0.826 177.676 176.870 -0.033 0.000 1.072 33 L CA 0.765 55.595 54.840 -0.016 0.000 0.787 33 L CB -0.046 42.054 42.059 0.067 0.000 0.957 33 L HN 0.798 nan 8.230 nan 0.000 0.459 34 T N -1.976 112.564 114.554 -0.023 0.000 2.827 34 T HA 0.194 4.543 4.350 -0.002 0.000 0.328 34 T C -0.513 174.114 174.700 -0.122 0.000 1.598 34 T CA -0.650 61.418 62.100 -0.054 0.000 1.043 34 T CB 1.469 70.348 68.868 0.018 0.000 1.447 34 T HN -0.015 nan 8.240 nan 0.000 0.491 35 K N 1.014 121.254 120.400 -0.267 0.000 2.404 35 K HA 0.213 4.532 4.320 -0.002 0.000 0.194 35 K C 0.840 177.370 176.600 -0.116 0.000 1.023 35 K CA -0.103 55.883 56.287 -0.502 0.000 1.094 35 K CB 0.360 32.379 32.500 -0.801 0.000 0.841 35 K HN 0.434 nan 8.250 nan 0.000 0.523 36 S N 2.364 118.060 115.700 -0.008 0.000 2.549 36 S HA 0.065 4.534 4.470 -0.002 0.000 0.286 36 S C -1.504 173.197 174.600 0.168 0.000 1.314 36 S CA -1.327 56.916 58.200 0.072 0.000 1.062 36 S CB 0.667 63.910 63.200 0.070 0.000 0.865 36 S HN 0.058 nan 8.310 nan 0.000 0.498 37 P HA 0.075 nan 4.420 nan 0.000 0.245 37 P C -0.224 177.258 177.300 0.304 0.000 1.212 37 P CA 0.193 63.398 63.100 0.175 0.000 0.774 37 P CB -0.104 31.655 31.700 0.097 0.000 0.999 38 D N 0.635 121.174 120.400 0.231 0.000 2.339 38 D HA 0.030 4.669 4.640 -0.002 0.000 0.241 38 D C 1.133 177.475 176.300 0.070 0.000 1.183 38 D CA -0.432 53.653 54.000 0.141 0.000 0.859 38 D CB 0.690 41.530 40.800 0.068 0.000 1.067 38 D HN -0.212 nan 8.370 nan 0.000 0.484 39 L N 5.258 126.445 121.223 -0.061 0.000 2.127 39 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 39 L C 1.478 178.189 176.870 -0.265 0.000 1.089 39 L CA 1.616 56.184 54.840 -0.454 0.000 0.757 39 L CB -0.512 41.330 42.059 -0.362 0.000 0.899 39 L HN 0.393 nan 8.230 nan 0.000 0.434 40 N N 0.055 118.684 118.700 -0.118 0.000 2.188 40 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 40 N C 1.831 177.303 175.510 -0.064 0.000 1.018 40 N CA 1.449 54.453 53.050 -0.078 0.000 0.858 40 N CB -0.342 38.122 38.487 -0.039 0.000 0.989 40 N HN 0.527 nan 8.380 nan 0.000 0.426 41 A N 1.040 123.834 122.820 -0.044 0.000 1.930 41 A HA 0.053 4.372 4.320 -0.002 0.000 0.217 41 A C 2.379 179.945 177.584 -0.031 0.000 1.175 41 A CA 1.762 53.787 52.037 -0.020 0.000 0.627 41 A CB -0.698 18.308 19.000 0.010 0.000 0.815 41 A HN 0.306 nan 8.150 nan 0.000 0.443 42 A N -0.104 122.673 122.820 -0.073 0.000 1.902 42 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 42 A C 2.106 179.640 177.584 -0.082 0.000 1.181 42 A CA 1.830 53.817 52.037 -0.084 0.000 0.623 42 A CB -0.425 18.431 19.000 -0.241 0.000 0.818 42 A HN 0.535 nan 8.150 nan 0.000 0.443 43 K N -0.101 120.230 120.400 -0.114 0.000 2.097 43 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 43 K C 2.365 178.943 176.600 -0.037 0.000 1.049 43 K CA 1.429 57.672 56.287 -0.073 0.000 0.933 43 K CB -0.169 32.283 32.500 -0.080 0.000 0.717 43 K HN 0.429 nan 8.250 nan 0.000 0.442 44 S N 1.100 116.780 115.700 -0.032 0.000 2.356 44 S HA -0.125 4.344 4.470 -0.002 0.000 0.223 44 S C 1.701 176.299 174.600 -0.004 0.000 1.032 44 S CA 1.117 59.307 58.200 -0.016 0.000 1.005 44 S CB -0.137 63.055 63.200 -0.014 0.000 0.867 44 S HN 0.264 nan 8.310 nan 0.000 0.449 45 E N 1.033 121.234 120.200 0.002 0.000 2.085 45 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 45 E C 2.113 178.736 176.600 0.038 0.000 0.994 45 E CA 0.647 57.061 56.400 0.023 0.000 0.801 45 E CB -0.564 29.154 29.700 0.030 0.000 0.743 45 E HN 0.346 nan 8.360 nan 0.000 0.453 46 L N 1.941 123.181 121.223 0.028 0.000 1.994 46 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 46 L C 1.557 178.431 176.870 0.007 0.000 1.071 46 L CA 2.006 56.862 54.840 0.026 0.000 0.745 46 L CB -0.616 41.452 42.059 0.015 0.000 0.892 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 D N -0.321 120.080 120.400 0.001 0.000 2.123 47 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 47 D C 2.152 178.452 176.300 -0.001 0.000 0.992 47 D CA 1.514 55.512 54.000 -0.003 0.000 0.833 47 D CB -0.131 40.665 40.800 -0.006 0.000 0.954 47 D HN 0.409 nan 8.370 nan 0.000 0.455 48 K N 0.514 120.916 120.400 0.004 0.000 2.057 48 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 48 K C 1.969 178.572 176.600 0.006 0.000 1.049 48 K CA 1.309 57.599 56.287 0.006 0.000 0.931 48 K CB -0.035 32.471 32.500 0.011 0.000 0.714 48 K HN 0.045 nan 8.250 nan 0.000 0.440 49 A N 0.884 123.709 122.820 0.008 0.000 1.930 49 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 49 A C 1.913 179.477 177.584 -0.033 0.000 1.175 49 A CA 1.152 53.182 52.037 -0.012 0.000 0.627 49 A CB -0.268 18.713 19.000 -0.031 0.000 0.815 49 A HN 0.296 nan 8.150 nan 0.000 0.443 50 I N -1.692 118.862 120.570 -0.026 0.000 3.035 50 I HA 0.128 4.297 4.170 -0.002 0.000 0.271 50 I C 1.803 177.912 176.117 -0.012 0.000 1.190 50 I CA 1.338 62.624 61.300 -0.024 0.000 1.472 50 I CB -1.327 36.662 38.000 -0.019 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.771 111.567 108.800 -0.008 0.000 2.132 51 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.234 51 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.234 51 G C 0.351 175.249 174.900 -0.004 0.000 0.989 51 G CA 0.458 45.555 45.100 -0.005 0.000 0.676 51 G HN 0.592 nan 8.290 nan 0.000 0.522 52 R N -1.593 118.905 120.500 -0.004 0.000 2.752 52 R HA 0.576 4.915 4.340 -0.002 0.000 0.271 52 R C -0.849 175.449 176.300 -0.004 0.000 1.026 52 R CA -1.056 55.042 56.100 -0.004 0.000 0.901 52 R CB 0.436 30.735 30.300 -0.003 0.000 1.243 52 R HN 0.024 nan 8.270 nan 0.000 0.463 53 N N 0.870 119.568 118.700 -0.004 0.000 2.402 53 N HA 0.073 4.812 4.740 -0.002 0.000 0.259 53 N C -0.182 175.326 175.510 -0.004 0.000 1.167 53 N CA -0.158 52.889 53.050 -0.005 0.000 0.949 53 N CB 0.650 39.134 38.487 -0.005 0.000 1.212 53 N HN 0.582 nan 8.380 nan 0.000 0.493 54 C N 1.566 120.863 119.300 -0.005 0.000 2.634 54 C HA 0.182 4.641 4.460 -0.002 0.000 0.268 54 C C 0.752 175.741 174.990 -0.003 0.000 1.322 54 C CA -0.548 58.469 59.018 -0.002 0.000 1.737 54 C CB -1.118 26.622 27.740 0.000 0.000 1.976 54 C HN 0.735 nan 8.230 nan 0.000 0.547 55 N N 0.857 119.552 118.700 -0.008 0.000 2.699 55 N HA -0.197 4.542 4.740 -0.002 0.000 0.256 55 N C 1.010 176.514 175.510 -0.010 0.000 0.993 55 N CA 1.158 54.201 53.050 -0.012 0.000 0.759 55 N CB -1.188 37.295 38.487 -0.008 0.000 0.906 55 N HN 0.888 nan 8.380 nan 0.000 0.541 56 G N -2.411 106.382 108.800 -0.012 0.000 2.168 56 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.263 56 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.263 56 G C -0.016 174.896 174.900 0.019 0.000 0.977 56 G CA 0.502 45.599 45.100 -0.006 0.000 0.659 56 G HN 0.514 nan 8.290 nan 0.000 0.533 57 V N 1.591 121.516 119.914 0.019 0.000 2.709 57 V HA 0.787 4.906 4.120 -0.002 0.000 0.308 57 V C 0.415 176.523 176.094 0.024 0.000 1.062 57 V CA -0.438 61.879 62.300 0.028 0.000 0.901 57 V CB 1.991 33.827 31.823 0.022 0.000 1.003 57 V HN 0.737 nan 8.190 nan 0.000 0.425 58 I N 0.710 121.299 120.570 0.031 0.000 3.206 58 I HA 0.891 5.060 4.170 -0.002 0.000 0.313 58 I C 0.207 176.338 176.117 0.023 0.000 1.103 58 I CA -0.648 60.666 61.300 0.024 0.000 0.985 58 I CB 2.561 40.575 38.000 0.025 0.000 1.240 58 I HN 0.663 nan 8.210 nan 0.000 0.464 59 T N -1.175 113.389 114.554 0.018 0.000 2.881 59 T HA 0.297 4.646 4.350 -0.002 0.000 0.278 59 T C 0.769 175.481 174.700 0.020 0.000 0.982 59 T CA -0.516 61.593 62.100 0.016 0.000 0.989 59 T CB 1.832 70.707 68.868 0.011 0.000 1.058 59 T HN 0.894 nan 8.240 nan 0.000 0.529 60 K N 0.146 120.556 120.400 0.016 0.000 2.063 60 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 60 K C 1.431 178.047 176.600 0.026 0.000 1.048 60 K CA 1.890 58.188 56.287 0.019 0.000 0.928 60 K CB -0.343 32.163 32.500 0.010 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 D N 0.725 121.136 120.400 0.020 0.000 2.123 61 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 61 D C 1.707 178.024 176.300 0.028 0.000 0.992 61 D CA 1.274 55.286 54.000 0.021 0.000 0.833 61 D CB -0.081 40.725 40.800 0.010 0.000 0.954 61 D HN 0.376 nan 8.370 nan 0.000 0.455 62 E N 0.384 120.598 120.200 0.023 0.000 2.077 62 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 62 E C 2.100 178.719 176.600 0.032 0.000 0.989 62 E CA 0.976 57.387 56.400 0.019 0.000 0.800 62 E CB -0.059 29.646 29.700 0.009 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.391 124.239 122.820 0.046 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 63 A C 1.905 179.568 177.584 0.132 0.000 1.181 63 A CA 1.559 53.640 52.037 0.072 0.000 0.623 63 A CB -0.403 18.632 19.000 0.059 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.443 64 E N -0.662 119.615 120.200 0.129 0.000 2.150 64 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 64 E C 2.041 178.761 176.600 0.199 0.000 0.985 64 E CA 1.155 57.678 56.400 0.207 0.000 0.814 64 E CB -0.075 29.703 29.700 0.131 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 1.060 121.527 120.400 0.113 0.000 2.025 65 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 65 K C 2.090 178.753 176.600 0.105 0.000 1.049 65 K CA 0.869 57.205 56.287 0.082 0.000 0.933 65 K CB -0.011 32.511 32.500 0.036 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.255 121.530 121.223 0.087 0.000 2.042 66 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 66 L C 2.467 179.501 176.870 0.273 0.000 1.076 66 L CA 1.021 55.898 54.840 0.062 0.000 0.749 66 L CB -0.542 41.437 42.059 -0.134 0.000 0.893 66 L HN 0.227 nan 8.230 nan 0.000 0.432 67 F N 1.467 121.520 119.950 0.172 0.000 2.102 67 F HA -0.239 4.286 4.527 -0.002 0.000 0.298 67 F C 2.492 178.486 175.800 0.324 0.000 1.105 67 F CA 1.621 59.790 58.000 0.281 0.000 1.239 67 F CB -0.604 38.547 39.000 0.252 0.000 0.991 67 F HN 0.118 nan 8.300 nan 0.000 0.474 68 N N 0.575 119.422 118.700 0.246 0.000 2.120 68 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 68 N C 1.843 177.435 175.510 0.137 0.000 1.024 68 N CA 1.751 54.909 53.050 0.181 0.000 0.852 68 N CB -0.359 38.183 38.487 0.091 0.000 1.003 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N -0.182 119.697 119.800 0.130 0.000 2.084 69 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 69 Q C 1.233 177.302 176.000 0.115 0.000 0.978 69 Q CA 1.416 57.280 55.803 0.102 0.000 0.844 69 Q CB -0.060 28.729 28.738 0.085 0.000 0.898 69 Q HN 0.403 nan 8.270 nan 0.000 0.426 70 D N -0.112 120.402 120.400 0.190 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 70 D C 1.990 178.403 176.300 0.188 0.000 0.978 70 D CA 0.797 54.912 54.000 0.192 0.000 0.833 70 D CB -0.102 40.887 40.800 0.315 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 1.256 121.260 119.914 0.150 0.000 2.307 71 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 71 V C 2.202 178.275 176.094 -0.035 0.000 1.045 71 V CA 1.703 63.983 62.300 -0.034 0.000 1.024 71 V CB -0.394 31.099 31.823 -0.550 0.000 0.651 71 V HN 0.102 nan 8.190 nan 0.000 0.449 72 D N 0.536 120.937 120.400 0.002 0.000 2.106 72 D HA -0.189 4.450 4.640 -0.002 0.000 0.191 72 D C 2.157 178.455 176.300 -0.004 0.000 0.997 72 D CA 1.953 55.960 54.000 0.012 0.000 0.834 72 D CB -0.170 40.654 40.800 0.040 0.000 0.956 72 D HN 0.368 nan 8.370 nan 0.000 0.448 73 A N 0.523 123.347 122.820 0.008 0.000 1.933 73 A HA 0.030 4.349 4.320 -0.002 0.000 0.218 73 A C 2.382 179.946 177.584 -0.034 0.000 1.175 73 A CA 2.355 54.385 52.037 -0.011 0.000 0.628 73 A CB -0.847 18.151 19.000 -0.004 0.000 0.814 73 A HN 0.327 nan 8.150 nan 0.000 0.444 74 A N -0.717 122.091 122.820 -0.020 0.000 1.877 74 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 74 A C 2.351 179.886 177.584 -0.082 0.000 1.186 74 A CA 1.853 53.872 52.037 -0.031 0.000 0.620 74 A CB -1.112 17.922 19.000 0.057 0.000 0.822 74 A HN 0.811 nan 8.150 nan 0.000 0.443 75 V N -0.107 119.751 119.914 -0.093 0.000 2.427 75 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 75 V C 2.540 178.524 176.094 -0.183 0.000 1.051 75 V CA 1.966 64.158 62.300 -0.180 0.000 1.048 75 V CB -0.710 31.032 31.823 -0.134 0.000 0.666 75 V HN 0.498 nan 8.190 nan 0.000 0.456 76 R N 0.528 120.966 120.500 -0.103 0.000 2.096 76 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 76 R C 2.353 178.599 176.300 -0.090 0.000 1.127 76 R CA 1.457 57.508 56.100 -0.082 0.000 0.968 76 R CB -1.603 28.670 30.300 -0.044 0.000 0.861 76 R HN 0.619 nan 8.270 nan 0.000 0.440 77 G N 1.186 109.933 108.800 -0.089 0.000 2.440 77 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 77 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 77 G C 1.652 176.488 174.900 -0.106 0.000 1.154 77 G CA 0.618 45.668 45.100 -0.084 0.000 0.767 77 G HN 0.240 nan 8.290 nan 0.000 0.552 78 I N 0.502 120.974 120.570 -0.163 0.000 2.163 78 I HA -0.186 3.983 4.170 -0.002 0.000 0.243 78 I C 2.677 178.687 176.117 -0.178 0.000 1.085 78 I CA 0.912 62.087 61.300 -0.210 0.000 1.347 78 I CB -0.211 37.544 38.000 -0.409 0.000 1.044 78 I HN 0.128 nan 8.210 nan 0.000 0.408 79 L N -0.072 121.037 121.223 -0.191 0.000 2.191 79 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 79 L C 2.372 179.210 176.870 -0.053 0.000 1.103 79 L CA 1.131 55.909 54.840 -0.104 0.000 0.769 79 L CB -0.537 41.472 42.059 -0.083 0.000 0.908 79 L HN 0.214 nan 8.230 nan 0.000 0.438 80 R N -0.407 120.059 120.500 -0.057 0.000 2.310 80 R HA 0.050 4.389 4.340 -0.002 0.000 0.202 80 R C 0.586 176.868 176.300 -0.030 0.000 0.933 80 R CA -0.127 55.951 56.100 -0.036 0.000 1.054 80 R CB 0.000 30.279 30.300 -0.034 0.000 0.985 80 R HN 0.228 nan 8.270 nan 0.000 0.489 81 N N 0.545 119.223 118.700 -0.037 0.000 2.422 81 N HA 0.100 4.839 4.740 -0.002 0.000 0.266 81 N C 0.346 175.850 175.510 -0.011 0.000 1.007 81 N CA 0.046 53.081 53.050 -0.025 0.000 0.941 81 N CB 1.753 40.220 38.487 -0.034 0.000 1.115 81 N HN 0.014 nan 8.380 nan 0.000 0.492 82 A N 4.782 127.600 122.820 -0.004 0.000 2.015 82 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 82 A C 1.831 179.421 177.584 0.010 0.000 1.163 82 A CA 1.122 53.162 52.037 0.004 0.000 0.646 82 A CB -0.027 18.975 19.000 0.003 0.000 0.806 82 A HN 0.671 nan 8.150 nan 0.000 0.448 83 K N -0.311 120.094 120.400 0.009 0.000 2.186 83 K HA 0.141 4.460 4.320 -0.002 0.000 0.202 83 K C 1.692 178.307 176.600 0.024 0.000 1.052 83 K CA 0.762 57.058 56.287 0.016 0.000 0.965 83 K CB -0.343 32.166 32.500 0.015 0.000 0.746 83 K HN 0.530 nan 8.250 nan 0.000 0.457 84 L N 0.743 121.978 121.223 0.019 0.000 2.253 84 L HA 0.065 4.404 4.340 -0.002 0.000 0.205 84 L C 2.646 179.558 176.870 0.071 0.000 1.078 84 L CA 0.454 55.314 54.840 0.034 0.000 0.805 84 L CB -0.319 41.739 42.059 -0.001 0.000 0.963 84 L HN 0.083 nan 8.230 nan 0.000 0.459 85 K N 0.975 121.403 120.400 0.047 0.000 2.020 85 K HA -0.176 4.143 4.320 -0.002 0.000 0.212 85 K C -0.535 176.139 176.600 0.124 0.000 1.050 85 K CA 1.835 58.170 56.287 0.080 0.000 0.929 85 K CB -0.827 31.698 32.500 0.041 0.000 0.714 85 K HN 0.166 nan 8.250 nan 0.000 0.443 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.541 178.892 177.300 0.084 0.000 1.149 86 P CA 1.069 64.212 63.100 0.072 0.000 0.817 86 P CB -0.021 31.705 31.700 0.044 0.000 0.785 87 V N -0.770 119.201 119.914 0.095 0.000 2.307 87 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 87 V C 2.631 178.812 176.094 0.144 0.000 1.045 87 V CA 1.695 64.054 62.300 0.099 0.000 1.024 87 V CB -1.625 30.248 31.823 0.084 0.000 0.651 87 V HN -0.033 nan 8.190 nan 0.000 0.449 88 Y N 1.614 121.945 120.300 0.052 0.000 2.128 88 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 88 Y C 2.338 178.272 175.900 0.057 0.000 1.154 88 Y CA 2.172 60.308 58.100 0.060 0.000 1.149 88 Y CB -0.346 38.138 38.460 0.040 0.000 0.976 88 Y HN 0.291 nan 8.280 nan 0.000 0.505 89 D N -0.824 119.661 120.400 0.142 0.000 2.264 89 D HA -0.139 4.500 4.640 -0.002 0.000 0.208 89 D C 2.358 178.656 176.300 -0.003 0.000 0.966 89 D CA 1.367 55.396 54.000 0.048 0.000 0.864 89 D CB -0.364 40.498 40.800 0.104 0.000 0.933 89 D HN 0.499 nan 8.370 nan 0.000 0.499 90 S N -0.592 115.122 115.700 0.022 0.000 2.489 90 S HA -0.011 4.458 4.470 -0.002 0.000 0.228 90 S C 1.015 175.642 174.600 0.045 0.000 0.995 90 S CA -0.028 58.193 58.200 0.034 0.000 0.934 90 S CB -0.174 63.054 63.200 0.046 0.000 0.771 90 S HN 0.104 nan 8.310 nan 0.000 0.522 91 L N 3.136 124.358 121.223 -0.001 0.000 2.399 91 L HA 0.344 4.683 4.340 -0.002 0.000 0.266 91 L C 0.626 177.453 176.870 -0.071 0.000 1.114 91 L CA -0.895 53.952 54.840 0.011 0.000 0.804 91 L CB 0.471 42.510 42.059 -0.032 0.000 1.146 91 L HN 0.390 nan 8.230 nan 0.000 0.451 92 D N 1.374 121.741 120.400 -0.055 0.000 2.371 92 D HA 0.042 4.681 4.640 -0.002 0.000 0.242 92 D C 0.792 176.999 176.300 -0.154 0.000 1.218 92 D CA -0.077 53.866 54.000 -0.095 0.000 0.945 92 D CB 1.326 42.066 40.800 -0.100 0.000 1.137 92 D HN 0.582 nan 8.370 nan 0.000 0.464 93 A N 0.799 123.545 122.820 -0.124 0.000 1.933 93 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 93 A C 2.365 179.861 177.584 -0.148 0.000 1.175 93 A CA 1.448 53.421 52.037 -0.107 0.000 0.628 93 A CB -0.811 18.171 19.000 -0.030 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.123 119.645 119.914 -0.244 0.000 2.323 94 V HA -0.224 3.895 4.120 -0.002 0.000 0.244 94 V C 2.571 178.357 176.094 -0.514 0.000 1.041 94 V CA 2.093 64.094 62.300 -0.497 0.000 1.025 94 V CB -0.804 30.584 31.823 -0.726 0.000 0.656 94 V HN 0.518 nan 8.190 nan 0.000 0.451 95 R N -0.216 120.047 120.500 -0.395 0.000 2.115 95 R HA -0.086 4.253 4.340 -0.002 0.000 0.230 95 R C 2.503 178.673 176.300 -0.216 0.000 1.111 95 R CA 1.072 56.978 56.100 -0.323 0.000 0.976 95 R CB -0.326 29.857 30.300 -0.195 0.000 0.870 95 R HN 0.473 nan 8.270 nan 0.000 0.445 96 R N -0.047 120.329 120.500 -0.207 0.000 2.105 96 R HA -0.139 4.200 4.340 -0.002 0.000 0.239 96 R C 2.342 178.631 176.300 -0.018 0.000 1.135 96 R CA 1.550 57.543 56.100 -0.178 0.000 0.967 96 R CB -0.416 29.651 30.300 -0.387 0.000 0.861 96 R HN 0.269 nan 8.270 nan 0.000 0.442 97 C N -0.152 119.084 119.300 -0.107 0.000 2.425 97 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 97 C C 2.902 177.795 174.990 -0.162 0.000 1.280 97 C CA 0.663 59.641 59.018 -0.066 0.000 1.744 97 C CB -0.936 26.833 27.740 0.049 0.000 1.989 97 C HN 0.591 nan 8.230 nan 0.000 0.491 98 A N 0.641 123.228 122.820 -0.389 0.000 1.902 98 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 98 A C 2.369 179.713 177.584 -0.400 0.000 1.181 98 A CA 2.080 53.733 52.037 -0.639 0.000 0.623 98 A CB -0.857 17.227 19.000 -1.527 0.000 0.818 98 A HN 0.568 nan 8.150 nan 0.000 0.443 99 A N -0.023 122.731 122.820 -0.109 0.000 1.902 99 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 99 A C 2.108 179.762 177.584 0.118 0.000 1.181 99 A CA 1.540 53.723 52.037 0.243 0.000 0.623 99 A CB -0.619 18.620 19.000 0.399 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 I N 0.042 120.669 120.570 0.096 0.000 2.226 100 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 100 I C 2.518 178.668 176.117 0.054 0.000 1.100 100 I CA 1.378 62.710 61.300 0.053 0.000 1.374 100 I CB -0.453 37.561 38.000 0.024 0.000 1.057 100 I HN 0.422 nan 8.210 nan 0.000 0.413 101 N N 0.966 119.674 118.700 0.014 0.000 2.069 101 N HA -0.270 4.469 4.740 -0.002 0.000 0.191 101 N C 1.901 177.475 175.510 0.108 0.000 1.031 101 N CA 1.755 54.831 53.050 0.044 0.000 0.852 101 N CB -0.163 38.335 38.487 0.020 0.000 1.018 101 N HN 0.432 nan 8.380 nan 0.000 0.423 102 Q N 0.146 119.964 119.800 0.030 0.000 2.084 102 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 102 Q C 2.075 178.003 176.000 -0.120 0.000 0.978 102 Q CA 1.387 57.115 55.803 -0.125 0.000 0.844 102 Q CB 0.141 28.698 28.738 -0.302 0.000 0.898 102 Q HN 0.201 nan 8.270 nan 0.000 0.426 103 V N 0.559 120.442 119.914 -0.051 0.000 2.407 103 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 103 V C 1.951 178.062 176.094 0.028 0.000 1.055 103 V CA 1.801 64.073 62.300 -0.046 0.000 1.049 103 V CB -0.682 31.117 31.823 -0.040 0.000 0.662 103 V HN 0.410 nan 8.190 nan 0.000 0.455 104 F N 0.524 120.450 119.950 -0.040 0.000 2.126 104 F HA -0.274 4.253 4.527 0.001 0.000 0.299 104 F C 2.618 178.432 175.800 0.024 0.000 1.096 104 F CA 2.415 60.417 58.000 0.004 0.000 1.255 104 F CB -0.057 38.966 39.000 0.039 0.000 0.997 104 F HN 0.126 nan 8.300 nan 0.000 0.479 105 Q N 0.083 120.057 119.800 0.291 0.000 2.083 105 Q HA -0.176 4.163 4.340 -0.002 0.000 0.198 105 Q C 1.967 178.019 176.000 0.086 0.000 0.969 105 Q CA 1.853 57.792 55.803 0.227 0.000 0.838 105 Q CB -0.041 28.862 28.738 0.276 0.000 0.900 105 Q HN 0.650 nan 8.270 nan 0.000 0.436 106 M N -2.666 116.930 119.600 -0.006 0.000 2.308 106 M HA 0.401 4.880 4.480 -0.002 0.000 0.269 106 M C 0.682 176.949 176.300 -0.054 0.000 1.040 106 M CA 0.461 55.742 55.300 -0.033 0.000 1.024 106 M CB 1.202 33.736 32.600 -0.110 0.000 1.465 106 M HN 0.106 nan 8.290 nan 0.000 0.517 107 G N 1.883 110.638 108.800 -0.076 0.000 2.796 107 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.226 107 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.226 107 G C -0.186 174.667 174.900 -0.078 0.000 1.381 107 G CA 0.198 45.249 45.100 -0.081 0.000 0.867 107 G HN 0.601 nan 8.290 nan 0.000 0.552 108 E N -0.464 119.697 120.200 -0.065 0.000 2.371 108 E HA -0.016 4.333 4.350 -0.002 0.000 0.194 108 E C 2.735 179.319 176.600 -0.026 0.000 1.012 108 E CA 1.251 57.620 56.400 -0.052 0.000 0.860 108 E CB -0.045 29.626 29.700 -0.048 0.000 0.811 108 E HN 0.743 nan 8.360 nan 0.000 0.502 109 T N -1.677 112.865 114.554 -0.020 0.000 2.777 109 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 109 T C 2.082 176.802 174.700 0.033 0.000 1.040 109 T CA 1.137 63.240 62.100 0.005 0.000 1.141 109 T CB -0.545 68.324 68.868 0.002 0.000 0.868 109 T HN 0.152 nan 8.240 nan 0.000 0.444 110 G N 1.083 109.894 108.800 0.018 0.000 2.421 110 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.216 110 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.216 110 G C 1.628 176.566 174.900 0.064 0.000 1.171 110 G CA 0.970 46.100 45.100 0.049 0.000 0.775 110 G HN 0.504 nan 8.290 nan 0.000 0.543 111 V N 1.604 121.465 119.914 -0.088 0.000 2.970 111 V HA 0.017 4.136 4.120 -0.002 0.000 0.260 111 V C 3.161 179.324 176.094 0.115 0.000 1.100 111 V CA 1.245 63.433 62.300 -0.187 0.000 1.122 111 V CB -0.506 31.152 31.823 -0.275 0.000 0.721 111 V HN 0.464 nan 8.190 nan 0.000 0.483 112 A N 1.092 123.976 122.820 0.107 0.000 2.032 112 A HA -0.134 4.185 4.320 -0.002 0.000 0.221 112 A C 2.198 179.888 177.584 0.176 0.000 1.165 112 A CA 1.708 53.812 52.037 0.111 0.000 0.645 112 A CB -0.847 18.191 19.000 0.063 0.000 0.807 112 A HN 0.576 nan 8.150 nan 0.000 0.453 113 G N -2.609 106.373 108.800 0.303 0.000 2.990 113 G HA2 0.230 4.189 3.960 -0.002 0.000 0.206 113 G HA3 0.230 4.189 3.960 -0.002 0.000 0.206 113 G C 0.249 175.106 174.900 -0.072 0.000 1.169 113 G CA 0.156 45.334 45.100 0.129 0.000 0.819 113 G HN 0.380 nan 8.290 nan 0.000 0.517 114 F N -0.111 119.827 119.950 -0.021 0.000 2.835 114 F HA 0.247 4.773 4.527 -0.002 0.000 0.342 114 F C 1.871 177.652 175.800 -0.032 0.000 1.202 114 F CA -0.678 57.305 58.000 -0.028 0.000 1.240 114 F CB 0.145 39.111 39.000 -0.057 0.000 1.005 114 F HN -0.065 nan 8.300 nan 0.000 0.507 115 T N -0.247 114.352 114.554 0.074 0.000 2.665 115 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 115 T C 1.954 176.667 174.700 0.020 0.000 1.035 115 T CA 1.911 64.034 62.100 0.039 0.000 1.151 115 T CB -0.074 68.802 68.868 0.013 0.000 0.862 115 T HN 0.272 nan 8.240 nan 0.000 0.438 116 N N 0.884 119.583 118.700 -0.001 0.000 2.216 116 N HA 0.007 4.747 4.740 -0.002 0.000 0.183 116 N C 2.188 177.700 175.510 0.003 0.000 1.017 116 N CA 0.871 53.915 53.050 -0.011 0.000 0.861 116 N CB -0.402 38.068 38.487 -0.029 0.000 0.986 116 N HN 0.293 nan 8.380 nan 0.000 0.428 117 S N 1.261 116.985 115.700 0.040 0.000 2.355 117 S HA -0.006 4.463 4.470 -0.002 0.000 0.222 117 S C 2.033 176.632 174.600 -0.002 0.000 1.031 117 S CA 0.584 58.815 58.200 0.051 0.000 0.993 117 S CB -0.187 63.119 63.200 0.178 0.000 0.859 117 S HN 0.097 nan 8.310 nan 0.000 0.453 118 L N 1.509 122.746 121.223 0.022 0.000 2.083 118 L HA -0.000 4.339 4.340 -0.002 0.000 0.209 118 L C 2.451 179.313 176.870 -0.014 0.000 1.083 118 L CA 1.466 56.301 54.840 -0.008 0.000 0.752 118 L CB -0.595 41.477 42.059 0.021 0.000 0.899 118 L HN 0.207 nan 8.230 nan 0.000 0.433 119 R N -0.600 119.892 120.500 -0.012 0.000 2.073 119 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 119 R C 2.243 178.508 176.300 -0.058 0.000 1.134 119 R CA 1.634 57.716 56.100 -0.029 0.000 0.952 119 R CB -0.231 30.054 30.300 -0.025 0.000 0.850 119 R HN 0.240 nan 8.270 nan 0.000 0.433 120 M N 0.249 119.813 119.600 -0.059 0.000 2.159 120 M HA -0.159 4.320 4.480 -0.002 0.000 0.263 120 M C 2.173 178.388 176.300 -0.143 0.000 1.063 120 M CA 1.561 56.805 55.300 -0.093 0.000 1.110 120 M CB -0.236 32.328 32.600 -0.059 0.000 1.374 120 M HN 0.204 nan 8.290 nan 0.000 0.411 121 L N -0.331 120.844 121.223 -0.081 0.000 2.046 121 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 121 L C 2.660 179.477 176.870 -0.088 0.000 1.077 121 L CA 1.475 56.303 54.840 -0.019 0.000 0.747 121 L CB -0.705 41.375 42.059 0.035 0.000 0.896 121 L HN 0.394 nan 8.230 nan 0.000 0.432 122 Q N -0.053 119.710 119.800 -0.061 0.000 2.170 122 Q HA -0.245 4.094 4.340 -0.002 0.000 0.203 122 Q C 2.076 177.995 176.000 -0.135 0.000 0.976 122 Q CA 1.415 57.185 55.803 -0.055 0.000 0.858 122 Q CB 0.083 28.807 28.738 -0.024 0.000 0.907 122 Q HN 0.537 nan 8.270 nan 0.000 0.433 123 Q N -0.090 119.597 119.800 -0.189 0.000 2.472 123 Q HA -0.022 4.317 4.340 -0.002 0.000 0.208 123 Q C -0.318 175.443 176.000 -0.400 0.000 0.958 123 Q CA 0.392 56.059 55.803 -0.226 0.000 0.932 123 Q CB 0.348 28.977 28.738 -0.181 0.000 1.007 123 Q HN 0.216 nan 8.270 nan 0.000 0.508 124 K N 0.312 120.296 120.400 -0.694 0.000 3.117 124 K HA -0.200 4.119 4.320 -0.002 0.000 0.269 124 K C -0.733 175.084 176.600 -1.305 0.000 1.098 124 K CA 0.488 55.878 56.287 -1.495 0.000 0.785 124 K CB -1.264 30.681 32.500 -0.926 0.000 1.242 124 K HN 0.254 nan 8.250 nan 0.000 0.491 125 R N 0.279 120.328 120.500 -0.752 0.000 3.235 125 R HA 0.087 4.426 4.340 -0.002 0.000 0.232 125 R C 0.651 176.824 176.300 -0.213 0.000 1.475 125 R CA -0.258 55.605 56.100 -0.394 0.000 1.405 125 R CB -0.156 30.015 30.300 -0.214 0.000 1.266 125 R HN 0.299 nan 8.270 nan 0.000 0.650 126 W N 0.562 121.867 121.300 0.009 0.000 2.381 126 W HA -0.132 4.528 4.660 0.001 0.000 0.301 126 W C 1.245 177.780 176.519 0.027 0.000 1.205 126 W CA 0.287 57.646 57.345 0.023 0.000 1.285 126 W CB 0.093 29.572 29.460 0.033 0.000 1.133 126 W HN 0.382 nan 8.180 nan 0.000 0.521 127 D N 0.239 120.777 120.400 0.230 0.000 2.117 127 D HA -0.144 4.495 4.640 -0.002 0.000 0.198 127 D C 1.777 178.131 176.300 0.091 0.000 0.982 127 D CA 1.371 55.456 54.000 0.141 0.000 0.828 127 D CB -0.430 40.428 40.800 0.097 0.000 0.967 127 D HN 0.239 nan 8.370 nan 0.000 0.464 128 E N 0.401 120.634 120.200 0.055 0.000 2.077 128 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 128 E C 2.089 178.711 176.600 0.036 0.000 0.989 128 E CA 0.986 57.400 56.400 0.024 0.000 0.800 128 E CB -0.066 29.627 29.700 -0.012 0.000 0.746 128 E HN 0.205 nan 8.360 nan 0.000 0.452 129 A N 1.486 124.339 122.820 0.056 0.000 1.908 129 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 129 A C 2.396 180.038 177.584 0.096 0.000 1.181 129 A CA 1.786 53.861 52.037 0.063 0.000 0.627 129 A CB -0.714 18.339 19.000 0.087 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 A N -0.655 122.247 122.820 0.137 0.000 1.902 130 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 130 A C 2.239 179.875 177.584 0.087 0.000 1.181 130 A CA 1.796 53.922 52.037 0.149 0.000 0.623 130 A CB -0.949 18.144 19.000 0.156 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 V N 1.118 121.061 119.914 0.050 0.000 2.343 131 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 131 V C 2.504 178.600 176.094 0.004 0.000 1.051 131 V CA 2.177 64.480 62.300 0.004 0.000 1.036 131 V CB -0.895 30.928 31.823 0.000 0.000 0.654 131 V HN 0.750 nan 8.190 nan 0.000 0.451 132 N N 0.059 118.776 118.700 0.029 0.000 2.188 132 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 132 N C 1.887 177.445 175.510 0.080 0.000 1.018 132 N CA 1.245 54.311 53.050 0.027 0.000 0.858 132 N CB -0.035 38.463 38.487 0.020 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.773 122.095 121.223 0.164 0.000 2.131 133 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 133 L C 2.419 179.513 176.870 0.373 0.000 1.092 133 L CA 1.147 56.207 54.840 0.366 0.000 0.759 133 L CB -0.294 42.028 42.059 0.438 0.000 0.903 133 L HN 0.170 nan 8.230 nan 0.000 0.435 134 A N -0.688 122.194 122.820 0.105 0.000 2.167 134 A HA -0.067 4.252 4.320 -0.002 0.000 0.214 134 A C 1.267 178.792 177.584 -0.098 0.000 1.151 134 A CA 0.513 52.446 52.037 -0.174 0.000 0.735 134 A CB -0.209 18.445 19.000 -0.576 0.000 0.802 134 A HN 0.233 nan 8.150 nan 0.000 0.467 135 K N 1.908 122.302 120.400 -0.010 0.000 2.502 135 K HA 0.232 4.551 4.320 -0.002 0.000 0.244 135 K C -0.611 176.008 176.600 0.031 0.000 1.249 135 K CA 0.226 56.508 56.287 -0.008 0.000 1.193 135 K CB -0.193 32.288 32.500 -0.031 0.000 1.674 135 K HN 0.501 nan 8.250 nan 0.000 0.302 136 S N -1.151 114.622 115.700 0.122 0.000 2.547 136 S HA 0.268 4.737 4.470 -0.002 0.000 0.270 136 S C 0.516 175.260 174.600 0.239 0.000 1.150 136 S CA -1.170 57.138 58.200 0.181 0.000 0.850 136 S CB 1.966 65.399 63.200 0.388 0.000 1.118 136 S HN 0.480 nan 8.310 nan 0.000 0.461 137 R N 0.029 120.658 120.500 0.215 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 137 R C 1.860 178.337 176.300 0.296 0.000 1.136 137 R CA 2.226 58.453 56.100 0.211 0.000 0.959 137 R CB -0.508 29.898 30.300 0.176 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.669 122.096 121.300 0.213 0.000 2.301 138 W HA -0.332 4.327 4.660 -0.001 0.000 0.325 138 W C 1.917 178.549 176.519 0.188 0.000 1.250 138 W CA 2.090 59.567 57.345 0.220 0.000 1.261 138 W CB -1.110 28.546 29.460 0.326 0.000 1.157 138 W HN 0.215 nan 8.180 nan 0.000 0.473 139 Y N 1.378 121.650 120.300 -0.047 0.000 2.145 139 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 139 Y C 2.286 178.091 175.900 -0.159 0.000 1.145 139 Y CA 2.737 60.651 58.100 -0.310 0.000 1.148 139 Y CB -0.919 37.445 38.460 -0.161 0.000 0.981 139 Y HN 0.029 nan 8.280 nan 0.000 0.507 140 N N -0.594 118.191 118.700 0.141 0.000 2.166 140 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 140 N C 1.625 177.113 175.510 -0.036 0.000 1.019 140 N CA 1.448 54.545 53.050 0.079 0.000 0.856 140 N CB -0.066 38.490 38.487 0.114 0.000 0.993 140 N HN 0.377 nan 8.380 nan 0.000 0.426 141 Q N -0.586 119.198 119.800 -0.027 0.000 2.163 141 Q HA 0.052 4.391 4.340 -0.002 0.000 0.198 141 Q C 0.501 176.445 176.000 -0.094 0.000 0.954 141 Q CA 1.038 56.823 55.803 -0.030 0.000 0.851 141 Q CB 0.022 28.782 28.738 0.037 0.000 0.928 141 Q HN 0.434 nan 8.270 nan 0.000 0.459 142 T N -1.694 112.746 114.554 -0.190 0.000 3.466 142 T HA 0.288 4.637 4.350 -0.002 0.000 0.297 142 T C -2.285 172.121 174.700 -0.491 0.000 1.640 142 T CA -1.569 60.383 62.100 -0.246 0.000 1.631 142 T CB 1.342 70.135 68.868 -0.125 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.029 nan 4.420 nan 0.000 0.217 143 P C 0.787 177.702 177.300 -0.642 0.000 1.151 143 P CA 0.965 63.494 63.100 -0.952 0.000 0.828 143 P CB 0.351 31.638 31.700 -0.688 0.000 0.788 144 D N -0.031 120.159 120.400 -0.351 0.000 2.092 144 D HA -0.168 4.471 4.640 -0.002 0.000 0.193 144 D C 2.230 178.404 176.300 -0.210 0.000 0.994 144 D CA 1.123 54.989 54.000 -0.223 0.000 0.828 144 D CB -0.675 40.037 40.800 -0.147 0.000 0.963 144 D HN 0.145 nan 8.370 nan 0.000 0.450 145 R N 0.593 120.977 120.500 -0.192 0.000 2.073 145 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 145 R C 2.112 178.334 176.300 -0.130 0.000 1.134 145 R CA 1.454 57.495 56.100 -0.098 0.000 0.952 145 R CB -0.197 30.099 30.300 -0.006 0.000 0.850 145 R HN 0.116 nan 8.270 nan 0.000 0.433 146 A N 1.336 123.904 122.820 -0.419 0.000 1.933 146 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 146 A C 2.095 179.562 177.584 -0.195 0.000 1.175 146 A CA 1.577 53.209 52.037 -0.673 0.000 0.628 146 A CB -0.488 17.646 19.000 -1.443 0.000 0.814 146 A HN 0.391 nan 8.150 nan 0.000 0.444 147 K N -0.376 119.941 120.400 -0.139 0.000 2.063 147 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 147 K C 2.300 178.922 176.600 0.036 0.000 1.048 147 K CA 1.458 57.785 56.287 0.067 0.000 0.928 147 K CB -0.180 32.340 32.500 0.033 0.000 0.713 147 K HN 0.464 nan 8.250 nan 0.000 0.442 148 R N 0.031 120.505 120.500 -0.043 0.000 2.073 148 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 148 R C 2.320 178.694 176.300 0.123 0.000 1.134 148 R CA 1.487 57.532 56.100 -0.091 0.000 0.952 148 R CB -0.360 29.719 30.300 -0.367 0.000 0.850 148 R HN 0.068 nan 8.270 nan 0.000 0.433 149 V N 1.435 121.486 119.914 0.227 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 149 V C 2.274 178.537 176.094 0.282 0.000 1.047 149 V CA 1.662 64.136 62.300 0.289 0.000 1.035 149 V CB -0.385 31.731 31.823 0.488 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.027 120.777 120.570 0.389 0.000 2.226 150 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 150 I C 2.542 178.817 176.117 0.263 0.000 1.100 150 I CA 1.778 63.337 61.300 0.432 0.000 1.374 150 I CB -0.653 37.562 38.000 0.358 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N 0.126 114.773 114.554 0.155 0.000 2.759 151 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 151 T C 1.886 176.601 174.700 0.025 0.000 1.042 151 T CA 2.012 64.160 62.100 0.080 0.000 1.140 151 T CB -0.315 68.579 68.868 0.045 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 T N 1.408 115.965 114.554 0.004 0.000 2.708 152 T HA 0.003 4.352 4.350 -0.002 0.000 0.266 152 T C 1.614 176.176 174.700 -0.230 0.000 1.037 152 T CA 1.014 63.012 62.100 -0.170 0.000 1.146 152 T CB -0.571 68.166 68.868 -0.218 0.000 0.865 152 T HN 0.391 nan 8.240 nan 0.000 0.435 153 F N 1.086 120.990 119.950 -0.076 0.000 2.171 153 F HA -0.040 4.486 4.527 -0.000 0.000 0.300 153 F C 2.779 178.467 175.800 -0.187 0.000 1.090 153 F CA 0.858 58.795 58.000 -0.105 0.000 1.293 153 F CB -0.097 38.947 39.000 0.073 0.000 1.013 153 F HN -0.018 nan 8.300 nan 0.000 0.486 154 R N 0.259 120.824 120.500 0.109 0.000 2.073 154 R HA -0.132 4.207 4.340 -0.002 0.000 0.229 154 R C 2.058 178.263 176.300 -0.159 0.000 1.120 154 R CA 1.965 58.104 56.100 0.064 0.000 0.967 154 R CB -0.336 30.030 30.300 0.111 0.000 0.862 154 R HN 0.336 nan 8.270 nan 0.000 0.436 155 T N -4.487 109.946 114.554 -0.202 0.000 2.990 155 T HA 0.205 4.554 4.350 -0.002 0.000 0.249 155 T C 1.259 175.753 174.700 -0.344 0.000 1.039 155 T CA 0.443 62.407 62.100 -0.227 0.000 1.036 155 T CB 0.620 69.415 68.868 -0.121 0.000 0.994 155 T HN 0.365 nan 8.240 nan 0.000 0.489 156 G N 2.116 110.654 108.800 -0.437 0.000 2.225 156 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.267 156 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.267 156 G C 0.228 174.886 174.900 -0.404 0.000 1.024 156 G CA 0.895 45.717 45.100 -0.463 0.000 0.784 156 G HN 1.255 nan 8.290 nan 0.000 0.507 157 T N -4.744 109.596 114.554 -0.357 0.000 2.910 157 T HA 0.590 4.939 4.350 -0.002 0.000 0.287 157 T C 0.378 174.890 174.700 -0.312 0.000 1.050 157 T CA -0.635 61.296 62.100 -0.283 0.000 1.011 157 T CB 1.382 70.194 68.868 -0.094 0.000 1.195 157 T HN 0.287 nan 8.240 nan 0.000 0.540 158 W N 0.302 121.607 121.300 0.009 0.000 3.305 158 W HA 0.261 4.918 4.660 -0.004 0.000 0.392 158 W C 0.778 177.357 176.519 0.099 0.000 1.121 158 W CA -0.600 56.786 57.345 0.068 0.000 1.909 158 W CB 0.078 29.560 29.460 0.037 0.000 1.065 158 W HN 0.746 nan 8.180 nan 0.000 0.714 159 D N 0.854 121.378 120.400 0.207 0.000 2.158 159 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 159 D C 2.217 178.581 176.300 0.107 0.000 0.995 159 D CA 1.673 55.751 54.000 0.130 0.000 0.846 159 D CB -0.386 40.449 40.800 0.059 0.000 0.941 159 D HN 0.181 nan 8.370 nan 0.000 0.456 160 A N -1.228 121.655 122.820 0.104 0.000 2.206 160 A HA -0.058 4.261 4.320 -0.002 0.000 0.211 160 A C 1.163 178.605 177.584 -0.236 0.000 1.158 160 A CA 0.730 52.721 52.037 -0.076 0.000 0.761 160 A CB -0.283 18.626 19.000 -0.152 0.000 0.801 160 A HN 0.286 nan 8.150 nan 0.000 0.473 161 Y N -0.556 119.823 120.300 0.131 0.000 2.585 161 Y HA 0.069 4.617 4.550 -0.002 0.000 0.272 161 Y C 2.119 178.047 175.900 0.046 0.000 1.119 161 Y CA 0.508 58.666 58.100 0.097 0.000 1.255 161 Y CB 0.189 38.735 38.460 0.144 0.000 1.284 161 Y HN 0.345 nan 8.280 nan 0.000 0.499 162 K N 0.859 121.390 120.400 0.220 0.000 2.211 162 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 162 K C 0.705 177.341 176.600 0.060 0.000 1.047 162 K CA 1.378 57.731 56.287 0.111 0.000 0.935 162 K CB -0.262 32.310 32.500 0.120 0.000 0.728 162 K HN 0.134 nan 8.250 nan 0.000 0.452 163 N N 0.000 118.732 118.700 0.053 0.000 1.763 163 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 163 N CA 0.000 53.064 53.050 0.024 0.000 0.885 163 N CB 0.000 38.493 38.487 0.011 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667