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 1p56_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.731 176.300 -0.949 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.844 0.000 0.988 1 M CB 0.000 31.799 32.600 -1.335 0.000 1.302 2 N N 2.082 120.304 118.700 -0.797 0.000 3.106 2 N HA 0.455 5.194 4.740 -0.000 0.000 0.253 2 N C -0.191 175.159 175.510 -0.266 0.000 1.506 2 N CA -0.683 52.132 53.050 -0.391 0.000 0.876 2 N CB 0.207 38.645 38.487 -0.082 0.000 1.452 2 N HN 0.575 nan 8.380 nan 0.000 0.542 3 I N -0.472 120.080 120.570 -0.030 0.000 2.361 3 I HA 0.068 4.238 4.170 -0.000 0.000 0.251 3 I C 0.964 176.976 176.117 -0.174 0.000 1.133 3 I CA 1.348 62.590 61.300 -0.096 0.000 1.413 3 I CB -0.472 37.443 38.000 -0.141 0.000 1.073 3 I HN 0.581 nan 8.210 nan 0.000 0.424 4 F N 0.981 120.854 119.950 -0.128 0.000 2.128 4 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 4 F C 2.490 178.325 175.800 0.058 0.000 1.100 4 F CA 1.701 59.667 58.000 -0.056 0.000 1.260 4 F CB -0.710 38.241 39.000 -0.080 0.000 1.009 4 F HN 0.088 nan 8.300 nan 0.000 0.476 5 E N -0.124 120.137 120.200 0.103 0.000 2.110 5 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 5 E C 2.202 178.757 176.600 -0.075 0.000 0.988 5 E CA 1.288 57.684 56.400 -0.007 0.000 0.804 5 E CB -0.303 29.321 29.700 -0.126 0.000 0.745 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.763 120.233 119.600 -0.217 0.000 2.086 6 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 6 M C 2.100 178.313 176.300 -0.145 0.000 1.067 6 M CA 1.539 56.618 55.300 -0.368 0.000 1.116 6 M CB 0.004 32.311 32.600 -0.489 0.000 1.348 6 M HN 0.110 nan 8.290 nan 0.000 0.407 7 L N -0.248 120.923 121.223 -0.085 0.000 2.141 7 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 7 L C 2.609 179.428 176.870 -0.084 0.000 1.094 7 L CA 0.949 55.739 54.840 -0.083 0.000 0.763 7 L CB -0.612 41.324 42.059 -0.205 0.000 0.908 7 L HN 0.330 nan 8.230 nan 0.000 0.437 8 R N 0.886 121.374 120.500 -0.020 0.000 2.120 8 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 8 R C 1.984 178.250 176.300 -0.058 0.000 1.123 8 R CA 1.570 57.593 56.100 -0.128 0.000 0.975 8 R CB -0.483 29.797 30.300 -0.032 0.000 0.866 8 R HN 0.280 nan 8.270 nan 0.000 0.446 9 I N 0.357 120.941 120.570 0.022 0.000 2.286 9 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 9 I C 1.389 177.556 176.117 0.083 0.000 1.104 9 I CA 1.451 62.796 61.300 0.076 0.000 1.397 9 I CB -0.264 37.851 38.000 0.191 0.000 1.072 9 I HN 0.178 nan 8.210 nan 0.000 0.417 10 D N 0.456 120.928 120.400 0.119 0.000 2.178 10 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 10 D C 2.032 178.375 176.300 0.071 0.000 0.974 10 D CA 1.070 55.143 54.000 0.123 0.000 0.841 10 D CB -0.042 40.865 40.800 0.179 0.000 0.953 10 D HN 0.350 nan 8.370 nan 0.000 0.478 11 E N 0.033 120.244 120.200 0.019 0.000 2.364 11 E HA 0.224 4.574 4.350 -0.000 0.000 0.196 11 E C 1.370 177.965 176.600 -0.008 0.000 0.990 11 E CA 0.440 56.863 56.400 0.038 0.000 0.886 11 E CB 0.734 30.447 29.700 0.022 0.000 0.866 11 E HN 0.184 nan 8.360 nan 0.000 0.493 12 G N 1.657 110.421 108.800 -0.060 0.000 2.782 12 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.228 12 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.228 12 G C -0.954 173.880 174.900 -0.109 0.000 1.372 12 G CA -0.137 44.910 45.100 -0.088 0.000 0.862 12 G HN 0.187 nan 8.290 nan 0.000 0.547 13 L N -0.078 121.082 121.223 -0.106 0.000 2.482 13 L HA 0.837 5.177 4.340 -0.000 0.000 0.269 13 L C -0.158 176.668 176.870 -0.074 0.000 0.967 13 L CA -0.633 54.162 54.840 -0.075 0.000 0.851 13 L CB 1.604 43.623 42.059 -0.066 0.000 1.242 13 L HN 0.794 nan 8.230 nan 0.000 0.404 14 R N 5.388 125.870 120.500 -0.030 0.000 2.575 14 R HA 0.495 4.835 4.340 -0.000 0.000 0.293 14 R C -0.060 176.305 176.300 0.108 0.000 0.983 14 R CA -0.701 55.382 56.100 -0.028 0.000 0.887 14 R CB 2.051 32.206 30.300 -0.241 0.000 1.184 14 R HN 0.742 nan 8.270 nan 0.000 0.445 15 L N 1.102 122.371 121.223 0.077 0.000 2.585 15 L HA 0.184 4.524 4.340 -0.000 0.000 0.226 15 L C 0.482 177.412 176.870 0.100 0.000 1.113 15 L CA 0.357 55.246 54.840 0.083 0.000 0.876 15 L CB -0.104 41.983 42.059 0.046 0.000 1.072 15 L HN 0.281 nan 8.230 nan 0.000 0.468 16 K N 0.771 121.250 120.400 0.132 0.000 2.267 16 K HA 0.444 4.764 4.320 -0.000 0.000 0.246 16 K C -0.422 176.306 176.600 0.214 0.000 0.954 16 K CA -0.627 55.739 56.287 0.132 0.000 0.824 16 K CB 1.322 33.881 32.500 0.098 0.000 1.167 16 K HN -0.136 nan 8.250 nan 0.000 0.431 17 I N 5.087 125.748 120.570 0.152 0.000 2.826 17 I HA -0.026 4.144 4.170 -0.000 0.000 0.295 17 I C -0.207 176.067 176.117 0.261 0.000 1.213 17 I CA 0.605 61.994 61.300 0.147 0.000 1.436 17 I CB -0.116 37.918 38.000 0.058 0.000 1.348 17 I HN 0.616 nan 8.210 nan 0.000 0.570 18 Y N 4.488 124.886 120.300 0.164 0.000 2.669 18 Y HA 0.667 5.217 4.550 -0.000 0.000 0.335 18 Y C -1.027 174.962 175.900 0.149 0.000 1.116 18 Y CA -1.537 56.648 58.100 0.143 0.000 1.081 18 Y CB 0.930 39.441 38.460 0.084 0.000 1.297 18 Y HN 0.245 nan 8.280 nan 0.000 0.484 19 K N 1.578 122.116 120.400 0.229 0.000 2.138 19 K HA 0.194 4.514 4.320 -0.000 0.000 0.263 19 K C -0.940 175.738 176.600 0.130 0.000 0.965 19 K CA -0.875 55.422 56.287 0.016 0.000 0.868 19 K CB 1.045 33.488 32.500 -0.096 0.000 1.083 19 K HN 0.668 nan 8.250 nan 0.000 0.443 20 D N 0.713 121.116 120.400 0.005 0.000 2.319 20 D HA -0.054 4.586 4.640 -0.000 0.000 0.235 20 D C 0.927 177.248 176.300 0.035 0.000 1.304 20 D CA 0.613 54.652 54.000 0.065 0.000 0.894 20 D CB 0.772 41.578 40.800 0.010 0.000 1.183 20 D HN 0.443 nan 8.370 nan 0.000 0.472 21 T N 0.529 115.118 114.554 0.058 0.000 3.007 21 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 21 T C 1.079 175.744 174.700 -0.058 0.000 1.107 21 T CA 0.764 62.875 62.100 0.018 0.000 1.118 21 T CB 0.102 68.999 68.868 0.048 0.000 0.889 21 T HN 0.314 nan 8.240 nan 0.000 0.506 22 E N 0.161 120.289 120.200 -0.121 0.000 2.479 22 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 22 E C 1.576 177.821 176.600 -0.591 0.000 1.049 22 E CA 0.288 56.503 56.400 -0.309 0.000 0.870 22 E CB 0.258 29.782 29.700 -0.293 0.000 0.944 22 E HN 0.542 nan 8.360 nan 0.000 0.492 23 G N 1.055 109.606 108.800 -0.416 0.000 2.141 23 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.242 23 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.242 23 G C -0.122 174.481 174.900 -0.496 0.000 0.982 23 G CA -0.016 44.828 45.100 -0.427 0.000 0.662 23 G HN 0.285 nan 8.290 nan 0.000 0.527 24 Y N -0.632 119.555 120.300 -0.189 0.000 2.361 24 Y HA 0.580 5.129 4.550 -0.000 0.000 0.332 24 Y C 0.922 176.670 175.900 -0.253 0.000 1.101 24 Y CA -1.466 56.495 58.100 -0.231 0.000 1.137 24 Y CB 0.905 39.294 38.460 -0.119 0.000 1.207 24 Y HN 0.157 nan 8.280 nan 0.000 0.463 25 Y N 1.825 122.178 120.300 0.089 0.000 2.632 25 Y HA 0.138 4.688 4.550 -0.000 0.000 0.329 25 Y C 0.504 176.321 175.900 -0.138 0.000 1.174 25 Y CA 0.462 58.538 58.100 -0.041 0.000 1.469 25 Y CB 0.426 38.879 38.460 -0.013 0.000 1.242 25 Y HN 0.540 nan 8.280 nan 0.000 0.540 26 T N 4.545 119.005 114.554 -0.157 0.000 2.841 26 T HA 0.680 5.029 4.350 -0.000 0.000 0.296 26 T C -1.335 173.069 174.700 -0.494 0.000 1.166 26 T CA -0.729 61.140 62.100 -0.385 0.000 1.007 26 T CB 2.107 70.572 68.868 -0.672 0.000 1.253 26 T HN 0.538 nan 8.240 nan 0.000 0.511 27 I N -0.563 119.882 120.570 -0.208 0.000 3.066 27 I HA 0.574 4.743 4.170 -0.000 0.000 0.307 27 I C 0.481 176.761 176.117 0.273 0.000 1.366 27 I CA 0.393 61.742 61.300 0.080 0.000 0.972 27 I CB 1.633 39.703 38.000 0.115 0.000 1.307 27 I HN 0.940 nan 8.210 nan 0.000 0.470 28 G N 4.285 113.277 108.800 0.321 0.000 2.531 28 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.274 28 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.274 28 G C -0.114 174.909 174.900 0.206 0.000 1.159 28 G CA 0.273 45.503 45.100 0.216 0.000 0.969 28 G HN 0.764 nan 8.290 nan 0.000 0.554 29 I N 2.726 123.357 120.570 0.102 0.000 2.325 29 I HA 0.472 4.641 4.170 -0.000 0.000 0.285 29 I C 1.396 177.612 176.117 0.166 0.000 1.128 29 I CA 0.700 61.957 61.300 -0.070 0.000 1.261 29 I CB 0.104 37.710 38.000 -0.657 0.000 1.529 29 I HN 1.821 nan 8.210 nan 0.000 0.557 30 G N 2.559 111.554 108.800 0.325 0.000 2.246 30 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.273 30 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.273 30 G C 0.081 175.160 174.900 0.298 0.000 1.055 30 G CA -0.026 45.306 45.100 0.385 0.000 0.851 30 G HN 0.758 nan 8.290 nan 0.000 0.500 31 H N -0.344 118.821 119.070 0.158 0.000 2.911 31 H HA 0.523 5.079 4.556 -0.000 0.000 0.273 31 H C 0.694 176.010 175.328 -0.019 0.000 1.157 31 H CA -0.856 55.232 56.048 0.067 0.000 1.402 31 H CB 0.388 30.205 29.762 0.092 0.000 1.463 31 H HN 0.400 nan 8.280 nan 0.000 0.475 32 L N 5.628 126.568 121.223 -0.472 0.000 2.513 32 L HA 0.043 4.382 4.340 -0.000 0.000 0.272 32 L C -0.095 176.546 176.870 -0.382 0.000 1.187 32 L CA 0.515 55.152 54.840 -0.339 0.000 0.895 32 L CB 0.227 42.131 42.059 -0.258 0.000 1.147 32 L HN 0.865 nan 8.230 nan 0.000 0.483 33 L N 3.263 124.404 121.223 -0.137 0.000 2.221 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.202 33 L C 0.769 177.617 176.870 -0.037 0.000 1.074 33 L CA 0.806 55.627 54.840 -0.033 0.000 0.795 33 L CB 0.018 42.109 42.059 0.053 0.000 0.960 33 L HN 0.828 nan 8.230 nan 0.000 0.458 34 T N -2.019 112.519 114.554 -0.028 0.000 2.927 34 T HA 0.138 4.488 4.350 -0.000 0.000 0.350 34 T C -0.429 174.215 174.700 -0.093 0.000 1.746 34 T CA -0.657 61.413 62.100 -0.050 0.000 1.081 34 T CB 1.267 70.146 68.868 0.019 0.000 1.551 34 T HN -0.022 nan 8.240 nan 0.000 0.489 35 K N 1.132 121.382 120.400 -0.251 0.000 2.426 35 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 35 K C 0.974 177.518 176.600 -0.094 0.000 1.028 35 K CA -0.047 55.932 56.287 -0.512 0.000 1.047 35 K CB 0.258 32.261 32.500 -0.828 0.000 0.821 35 K HN 0.471 nan 8.250 nan 0.000 0.513 36 S N 1.667 117.375 115.700 0.013 0.000 2.568 36 S HA 0.060 4.530 4.470 -0.000 0.000 0.282 36 S C -1.746 172.978 174.600 0.207 0.000 1.338 36 S CA -1.272 56.983 58.200 0.093 0.000 1.045 36 S CB 0.699 63.942 63.200 0.073 0.000 0.873 36 S HN -0.056 nan 8.310 nan 0.000 0.516 37 P HA 0.087 nan 4.420 nan 0.000 0.229 37 P C -0.219 177.272 177.300 0.318 0.000 1.160 37 P CA 0.373 63.599 63.100 0.210 0.000 0.777 37 P CB -0.033 31.740 31.700 0.122 0.000 0.814 38 S N 0.522 116.352 115.700 0.216 0.000 2.481 38 S HA 0.121 4.591 4.470 -0.000 0.000 0.276 38 S C 1.289 175.877 174.600 -0.020 0.000 1.247 38 S CA -0.346 57.922 58.200 0.113 0.000 1.053 38 S CB 0.343 63.569 63.200 0.043 0.000 0.925 38 S HN 0.051 nan 8.310 nan 0.000 0.491 39 L N 4.355 125.475 121.223 -0.171 0.000 2.093 39 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 39 L C 1.823 178.509 176.870 -0.305 0.000 1.085 39 L CA 1.438 55.958 54.840 -0.534 0.000 0.755 39 L CB -0.318 41.523 42.059 -0.365 0.000 0.904 39 L HN 0.704 nan 8.230 nan 0.000 0.435 40 N N -0.353 118.259 118.700 -0.146 0.000 2.166 40 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 40 N C 1.893 177.354 175.510 -0.083 0.000 1.019 40 N CA 1.032 54.026 53.050 -0.094 0.000 0.856 40 N CB -0.143 38.314 38.487 -0.050 0.000 0.993 40 N HN 0.437 nan 8.380 nan 0.000 0.426 41 A N 1.229 124.009 122.820 -0.068 0.000 1.908 41 A HA -0.075 4.244 4.320 -0.000 0.000 0.218 41 A C 2.320 179.874 177.584 -0.050 0.000 1.181 41 A CA 1.763 53.777 52.037 -0.038 0.000 0.627 41 A CB -0.822 18.177 19.000 -0.001 0.000 0.818 41 A HN 0.359 nan 8.150 nan 0.000 0.445 42 A N -0.164 122.593 122.820 -0.105 0.000 1.898 42 A HA -0.148 4.171 4.320 -0.000 0.000 0.216 42 A C 2.101 179.630 177.584 -0.091 0.000 1.181 42 A CA 1.768 53.740 52.037 -0.108 0.000 0.620 42 A CB -0.425 18.414 19.000 -0.268 0.000 0.819 42 A HN 0.553 nan 8.150 nan 0.000 0.442 43 K N -0.375 119.952 120.400 -0.121 0.000 2.097 43 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 43 K C 2.411 178.987 176.600 -0.041 0.000 1.049 43 K CA 1.303 57.545 56.287 -0.076 0.000 0.933 43 K CB -0.234 32.218 32.500 -0.080 0.000 0.717 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 S N 1.043 116.720 115.700 -0.038 0.000 2.356 44 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 44 S C 1.848 176.443 174.600 -0.009 0.000 1.032 44 S CA 1.238 59.425 58.200 -0.021 0.000 1.005 44 S CB -0.087 63.101 63.200 -0.020 0.000 0.867 44 S HN 0.201 nan 8.310 nan 0.000 0.449 45 E N 0.836 121.033 120.200 -0.004 0.000 2.077 45 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 45 E C 2.090 178.709 176.600 0.031 0.000 0.989 45 E CA 0.846 57.257 56.400 0.017 0.000 0.800 45 E CB -0.666 29.049 29.700 0.026 0.000 0.746 45 E HN 0.456 nan 8.360 nan 0.000 0.452 46 L N 2.056 123.292 121.223 0.022 0.000 1.989 46 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 46 L C 1.512 178.385 176.870 0.005 0.000 1.071 46 L CA 2.016 56.870 54.840 0.023 0.000 0.749 46 L CB -0.650 41.417 42.059 0.014 0.000 0.890 46 L HN -0.077 nan 8.230 nan 0.000 0.431 47 D N -0.435 119.965 120.400 -0.001 0.000 2.149 47 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 47 D C 2.148 178.447 176.300 -0.003 0.000 0.990 47 D CA 1.462 55.459 54.000 -0.004 0.000 0.839 47 D CB -0.150 40.646 40.800 -0.007 0.000 0.948 47 D HN 0.414 nan 8.370 nan 0.000 0.460 48 K N 0.584 120.985 120.400 0.001 0.000 2.057 48 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 48 K C 2.001 178.603 176.600 0.003 0.000 1.049 48 K CA 1.224 57.513 56.287 0.003 0.000 0.931 48 K CB -0.041 32.463 32.500 0.007 0.000 0.714 48 K HN 0.040 nan 8.250 nan 0.000 0.440 49 A N 1.117 123.940 122.820 0.005 0.000 1.902 49 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 49 A C 1.948 179.510 177.584 -0.036 0.000 1.181 49 A CA 1.326 53.355 52.037 -0.014 0.000 0.623 49 A CB -0.332 18.649 19.000 -0.032 0.000 0.818 49 A HN 0.309 nan 8.150 nan 0.000 0.443 50 I N -1.790 118.763 120.570 -0.028 0.000 3.035 50 I HA 0.126 4.295 4.170 -0.000 0.000 0.271 50 I C 1.774 177.883 176.117 -0.013 0.000 1.190 50 I CA 1.355 62.641 61.300 -0.024 0.000 1.472 50 I CB -1.287 36.702 38.000 -0.019 0.000 1.116 50 I HN 0.535 nan 8.210 nan 0.000 0.443 51 G N 2.840 111.635 108.800 -0.009 0.000 2.142 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 51 G C 0.324 175.222 174.900 -0.004 0.000 1.015 51 G CA 0.416 45.513 45.100 -0.005 0.000 0.716 51 G HN 0.594 nan 8.290 nan 0.000 0.508 52 R N -1.719 118.778 120.500 -0.004 0.000 2.733 52 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 52 R C -0.834 175.463 176.300 -0.004 0.000 1.029 52 R CA -0.735 55.363 56.100 -0.003 0.000 0.888 52 R CB 0.325 30.624 30.300 -0.002 0.000 1.251 52 R HN 0.115 nan 8.270 nan 0.000 0.464 53 N N 0.544 119.242 118.700 -0.003 0.000 2.448 53 N HA 0.008 4.748 4.740 -0.000 0.000 0.250 53 N C 0.542 176.050 175.510 -0.003 0.000 1.136 53 N CA -0.021 53.026 53.050 -0.005 0.000 0.953 53 N CB 0.900 39.384 38.487 -0.005 0.000 1.251 53 N HN 0.675 nan 8.380 nan 0.000 0.502 54 T N 0.739 115.290 114.554 -0.004 0.000 3.054 54 T HA -0.037 4.312 4.350 -0.000 0.000 0.259 54 T C 0.994 175.693 174.700 -0.001 0.000 1.092 54 T CA 0.146 62.246 62.100 -0.000 0.000 1.121 54 T CB -0.115 68.754 68.868 0.002 0.000 0.912 54 T HN 0.609 nan 8.240 nan 0.000 0.489 55 N N 1.066 119.762 118.700 -0.006 0.000 2.725 55 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 55 N C 0.967 176.473 175.510 -0.007 0.000 1.103 55 N CA 1.436 54.481 53.050 -0.009 0.000 0.707 55 N CB -1.600 36.884 38.487 -0.005 0.000 1.043 55 N HN 1.162 nan 8.380 nan 0.000 0.553 56 G N -2.883 105.912 108.800 -0.007 0.000 2.176 56 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 56 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 56 G C 0.059 174.973 174.900 0.023 0.000 0.979 56 G CA 0.604 45.704 45.100 -0.000 0.000 0.641 56 G HN 1.294 nan 8.290 nan 0.000 0.530 57 V N 1.836 121.763 119.914 0.022 0.000 2.735 57 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 57 V C 0.037 176.148 176.094 0.028 0.000 1.061 57 V CA -0.409 61.910 62.300 0.032 0.000 0.913 57 V CB 1.767 33.606 31.823 0.027 0.000 1.005 57 V HN 0.922 nan 8.190 nan 0.000 0.428 58 I N 2.724 123.316 120.570 0.036 0.000 3.145 58 I HA 0.819 4.989 4.170 -0.000 0.000 0.313 58 I C 0.047 176.182 176.117 0.030 0.000 1.122 58 I CA -0.595 60.723 61.300 0.029 0.000 0.987 58 I CB 2.296 40.314 38.000 0.030 0.000 1.236 58 I HN 0.690 nan 8.210 nan 0.000 0.453 59 T N -1.031 113.537 114.554 0.024 0.000 2.881 59 T HA 0.304 4.654 4.350 -0.000 0.000 0.278 59 T C 0.773 175.490 174.700 0.028 0.000 0.982 59 T CA -0.381 61.733 62.100 0.023 0.000 0.989 59 T CB 1.772 70.650 68.868 0.017 0.000 1.058 59 T HN 0.923 nan 8.240 nan 0.000 0.529 60 K N 0.122 120.537 120.400 0.025 0.000 2.057 60 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 60 K C 1.477 178.100 176.600 0.037 0.000 1.049 60 K CA 1.795 58.099 56.287 0.029 0.000 0.931 60 K CB -0.372 32.140 32.500 0.020 0.000 0.714 60 K HN 0.607 nan 8.250 nan 0.000 0.440 61 D N 0.782 121.200 120.400 0.030 0.000 2.117 61 D HA -0.147 4.492 4.640 -0.000 0.000 0.197 61 D C 1.687 178.012 176.300 0.042 0.000 0.987 61 D CA 1.219 55.239 54.000 0.033 0.000 0.829 61 D CB -0.045 40.767 40.800 0.020 0.000 0.961 61 D HN 0.366 nan 8.370 nan 0.000 0.460 62 E N 0.223 120.443 120.200 0.033 0.000 2.077 62 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 62 E C 2.078 178.702 176.600 0.040 0.000 0.989 62 E CA 0.932 57.348 56.400 0.027 0.000 0.800 62 E CB -0.044 29.665 29.700 0.016 0.000 0.746 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.310 124.164 122.820 0.055 0.000 1.902 63 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 63 A C 1.885 179.556 177.584 0.145 0.000 1.181 63 A CA 1.578 53.664 52.037 0.082 0.000 0.623 63 A CB -0.400 18.643 19.000 0.072 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.443 64 E N -0.678 119.611 120.200 0.148 0.000 2.152 64 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 64 E C 2.048 178.787 176.600 0.233 0.000 0.983 64 E CA 1.092 57.638 56.400 0.244 0.000 0.818 64 E CB -0.065 29.737 29.700 0.169 0.000 0.758 64 E HN 0.652 nan 8.360 nan 0.000 0.467 65 K N 0.969 121.449 120.400 0.135 0.000 2.025 65 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 65 K C 2.055 178.723 176.600 0.112 0.000 1.049 65 K CA 0.860 57.207 56.287 0.099 0.000 0.933 65 K CB 0.009 32.538 32.500 0.047 0.000 0.714 65 K HN 0.088 nan 8.250 nan 0.000 0.438 66 L N 0.214 121.488 121.223 0.085 0.000 2.083 66 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 66 L C 2.365 179.387 176.870 0.252 0.000 1.083 66 L CA 1.168 56.029 54.840 0.034 0.000 0.752 66 L CB -0.446 41.489 42.059 -0.206 0.000 0.899 66 L HN 0.257 nan 8.230 nan 0.000 0.433 67 F N 1.223 121.265 119.950 0.154 0.000 2.102 67 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 67 F C 2.261 178.216 175.800 0.258 0.000 1.105 67 F CA 1.601 59.748 58.000 0.246 0.000 1.239 67 F CB 0.031 39.165 39.000 0.222 0.000 0.991 67 F HN 0.131 nan 8.300 nan 0.000 0.474 68 N N 0.348 119.181 118.700 0.223 0.000 2.104 68 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 68 N C 1.637 177.200 175.510 0.089 0.000 1.024 68 N CA 1.656 54.798 53.050 0.153 0.000 0.853 68 N CB -0.323 38.273 38.487 0.181 0.000 1.008 68 N HN 0.449 nan 8.380 nan 0.000 0.424 69 Q N -0.042 119.824 119.800 0.109 0.000 2.084 69 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 69 Q C 0.926 176.976 176.000 0.085 0.000 0.978 69 Q CA 1.121 56.973 55.803 0.081 0.000 0.844 69 Q CB 0.005 28.786 28.738 0.072 0.000 0.898 69 Q HN 0.421 nan 8.270 nan 0.000 0.426 70 D N -0.057 120.439 120.400 0.161 0.000 2.117 70 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 70 D C 1.983 178.377 176.300 0.156 0.000 0.987 70 D CA 0.867 54.971 54.000 0.175 0.000 0.829 70 D CB -0.144 40.856 40.800 0.333 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.460 71 V N 1.580 121.533 119.914 0.065 0.000 2.295 71 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 71 V C 1.960 177.995 176.094 -0.098 0.000 1.049 71 V CA 1.666 63.883 62.300 -0.138 0.000 1.024 71 V CB -0.378 31.011 31.823 -0.723 0.000 0.648 71 V HN 0.096 nan 8.190 nan 0.000 0.447 72 D N 0.396 120.760 120.400 -0.060 0.000 2.123 72 D HA -0.162 4.477 4.640 -0.000 0.000 0.196 72 D C 2.218 178.502 176.300 -0.026 0.000 0.992 72 D CA 1.749 55.735 54.000 -0.024 0.000 0.833 72 D CB -0.208 40.600 40.800 0.014 0.000 0.954 72 D HN 0.455 nan 8.370 nan 0.000 0.455 73 A N 1.032 123.844 122.820 -0.014 0.000 1.930 73 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 73 A C 2.331 179.887 177.584 -0.047 0.000 1.175 73 A CA 2.048 54.068 52.037 -0.028 0.000 0.627 73 A CB -0.558 18.428 19.000 -0.023 0.000 0.815 73 A HN 0.239 nan 8.150 nan 0.000 0.443 74 A N -0.453 122.350 122.820 -0.029 0.000 1.877 74 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 74 A C 2.229 179.763 177.584 -0.082 0.000 1.186 74 A CA 1.825 53.843 52.037 -0.031 0.000 0.620 74 A CB -0.966 18.071 19.000 0.063 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N -0.014 119.843 119.914 -0.094 0.000 2.295 75 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 75 V C 2.615 178.593 176.094 -0.192 0.000 1.049 75 V CA 2.250 64.446 62.300 -0.174 0.000 1.024 75 V CB -0.845 30.908 31.823 -0.117 0.000 0.648 75 V HN 0.514 nan 8.190 nan 0.000 0.447 76 R N 0.040 120.471 120.500 -0.116 0.000 2.127 76 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 76 R C 2.438 178.676 176.300 -0.103 0.000 1.134 76 R CA 1.440 57.482 56.100 -0.096 0.000 0.975 76 R CB -0.770 29.495 30.300 -0.058 0.000 0.865 76 R HN 0.622 nan 8.270 nan 0.000 0.447 77 G N 1.087 109.825 108.800 -0.103 0.000 2.421 77 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 77 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 77 G C 1.434 176.265 174.900 -0.116 0.000 1.171 77 G CA 0.537 45.580 45.100 -0.095 0.000 0.775 77 G HN 0.160 nan 8.290 nan 0.000 0.543 78 I N 0.515 120.986 120.570 -0.166 0.000 2.163 78 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 78 I C 2.698 178.698 176.117 -0.196 0.000 1.085 78 I CA 0.843 62.020 61.300 -0.206 0.000 1.347 78 I CB -0.201 37.576 38.000 -0.372 0.000 1.044 78 I HN 0.119 nan 8.210 nan 0.000 0.408 79 L N -0.091 120.995 121.223 -0.228 0.000 2.191 79 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 79 L C 2.559 179.381 176.870 -0.081 0.000 1.103 79 L CA 1.239 55.985 54.840 -0.156 0.000 0.769 79 L CB -0.516 41.459 42.059 -0.140 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.612 119.842 120.500 -0.076 0.000 2.246 80 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 80 R C 0.839 177.115 176.300 -0.041 0.000 0.984 80 R CA -0.073 55.997 56.100 -0.050 0.000 1.015 80 R CB 0.017 30.288 30.300 -0.048 0.000 0.930 80 R HN 0.268 nan 8.270 nan 0.000 0.475 81 N N 0.584 119.255 118.700 -0.048 0.000 2.444 81 N HA 0.056 4.796 4.740 -0.000 0.000 0.271 81 N C 0.376 175.874 175.510 -0.020 0.000 1.069 81 N CA 0.100 53.129 53.050 -0.035 0.000 0.965 81 N CB 1.724 40.185 38.487 -0.044 0.000 1.092 81 N HN 0.032 nan 8.380 nan 0.000 0.476 82 A N 4.675 127.488 122.820 -0.012 0.000 2.015 82 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 82 A C 1.814 179.401 177.584 0.004 0.000 1.163 82 A CA 1.235 53.270 52.037 -0.002 0.000 0.646 82 A CB -0.018 18.980 19.000 -0.002 0.000 0.806 82 A HN 0.796 nan 8.150 nan 0.000 0.448 83 K N -0.609 119.792 120.400 0.002 0.000 2.211 83 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 83 K C 1.649 178.258 176.600 0.015 0.000 1.052 83 K CA 0.688 56.980 56.287 0.008 0.000 0.973 83 K CB -0.163 32.341 32.500 0.008 0.000 0.766 83 K HN 0.405 nan 8.250 nan 0.000 0.466 84 L N 1.286 122.513 121.223 0.006 0.000 2.127 84 L HA -0.038 4.301 4.340 -0.000 0.000 0.203 84 L C 2.607 179.510 176.870 0.055 0.000 1.080 84 L CA 0.899 55.750 54.840 0.018 0.000 0.768 84 L CB -0.313 41.735 42.059 -0.018 0.000 0.924 84 L HN 0.112 nan 8.230 nan 0.000 0.444 85 K N 0.454 120.872 120.400 0.030 0.000 2.044 85 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 85 K C -0.565 176.106 176.600 0.119 0.000 1.049 85 K CA 1.902 58.226 56.287 0.062 0.000 0.927 85 K CB -0.795 31.721 32.500 0.027 0.000 0.713 85 K HN 0.189 nan 8.250 nan 0.000 0.443 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.415 178.768 177.300 0.088 0.000 1.149 86 P CA 0.975 64.119 63.100 0.073 0.000 0.817 86 P CB 0.011 31.737 31.700 0.042 0.000 0.785 87 V N -0.938 119.036 119.914 0.099 0.000 2.270 87 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 87 V C 2.494 178.682 176.094 0.157 0.000 1.043 87 V CA 1.707 64.071 62.300 0.108 0.000 1.014 87 V CB -1.586 30.291 31.823 0.090 0.000 0.645 87 V HN -0.014 nan 8.190 nan 0.000 0.447 88 Y N 1.566 121.901 120.300 0.058 0.000 2.081 88 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 88 Y C 2.393 178.330 175.900 0.061 0.000 1.163 88 Y CA 2.272 60.411 58.100 0.066 0.000 1.135 88 Y CB -0.328 38.158 38.460 0.043 0.000 0.970 88 Y HN 0.289 nan 8.280 nan 0.000 0.498 89 D N -0.766 119.750 120.400 0.192 0.000 2.218 89 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 89 D C 2.330 178.645 176.300 0.025 0.000 0.976 89 D CA 1.495 55.550 54.000 0.092 0.000 0.853 89 D CB -0.359 40.514 40.800 0.121 0.000 0.939 89 D HN 0.495 nan 8.370 nan 0.000 0.481 90 S N -0.862 114.864 115.700 0.043 0.000 2.527 90 S HA 0.052 4.521 4.470 -0.000 0.000 0.222 90 S C 0.943 175.579 174.600 0.060 0.000 0.985 90 S CA -0.187 58.041 58.200 0.047 0.000 0.921 90 S CB 0.008 63.243 63.200 0.058 0.000 0.772 90 S HN 0.073 nan 8.310 nan 0.000 0.529 91 L N 2.303 123.538 121.223 0.020 0.000 2.399 91 L HA 0.460 4.800 4.340 -0.000 0.000 0.265 91 L C 0.192 177.029 176.870 -0.057 0.000 1.089 91 L CA -1.006 53.857 54.840 0.039 0.000 0.802 91 L CB 0.785 42.856 42.059 0.020 0.000 1.180 91 L HN 0.330 nan 8.230 nan 0.000 0.454 92 D N 0.201 120.571 120.400 -0.050 0.000 2.398 92 D HA 0.271 4.910 4.640 -0.000 0.000 0.247 92 D C 0.875 177.084 176.300 -0.150 0.000 1.227 92 D CA -0.093 53.852 54.000 -0.092 0.000 0.980 92 D CB 0.959 41.700 40.800 -0.098 0.000 1.106 92 D HN 0.541 nan 8.370 nan 0.000 0.493 93 A N 0.263 123.009 122.820 -0.122 0.000 1.908 93 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 93 A C 2.176 179.671 177.584 -0.148 0.000 1.181 93 A CA 1.591 53.565 52.037 -0.105 0.000 0.627 93 A CB -1.102 17.888 19.000 -0.017 0.000 0.818 93 A HN 0.440 nan 8.150 nan 0.000 0.445 94 V N -0.042 119.720 119.914 -0.253 0.000 2.295 94 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 94 V C 2.606 178.374 176.094 -0.544 0.000 1.049 94 V CA 2.217 64.188 62.300 -0.549 0.000 1.024 94 V CB -0.824 30.521 31.823 -0.798 0.000 0.648 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 R N -0.351 119.907 120.500 -0.403 0.000 2.115 95 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 95 R C 2.521 178.701 176.300 -0.199 0.000 1.111 95 R CA 1.048 56.952 56.100 -0.326 0.000 0.976 95 R CB -0.315 29.888 30.300 -0.163 0.000 0.870 95 R HN 0.480 nan 8.270 nan 0.000 0.445 96 R N 0.412 120.801 120.500 -0.184 0.000 2.105 96 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 96 R C 2.338 178.627 176.300 -0.019 0.000 1.135 96 R CA 1.406 57.414 56.100 -0.154 0.000 0.967 96 R CB -0.362 29.704 30.300 -0.389 0.000 0.861 96 R HN 0.199 nan 8.270 nan 0.000 0.442 97 A N 1.275 124.043 122.820 -0.087 0.000 1.883 97 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 97 A C 2.386 179.891 177.584 -0.132 0.000 1.186 97 A CA 1.821 53.838 52.037 -0.034 0.000 0.624 97 A CB -0.710 18.350 19.000 0.100 0.000 0.822 97 A HN 0.415 nan 8.150 nan 0.000 0.444 98 A N -0.688 121.907 122.820 -0.373 0.000 1.908 98 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 98 A C 2.162 179.582 177.584 -0.274 0.000 1.181 98 A CA 1.777 53.466 52.037 -0.580 0.000 0.627 98 A CB -0.611 17.503 19.000 -1.476 0.000 0.818 98 A HN 0.680 nan 8.150 nan 0.000 0.445 99 L N -0.206 121.014 121.223 -0.006 0.000 2.056 99 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 99 L C 2.226 179.179 176.870 0.139 0.000 1.078 99 L CA 1.611 56.629 54.840 0.297 0.000 0.749 99 L CB -0.337 41.967 42.059 0.408 0.000 0.901 99 L HN 0.434 nan 8.230 nan 0.000 0.433 100 I N -0.365 120.275 120.570 0.117 0.000 2.226 100 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 100 I C 2.271 178.431 176.117 0.071 0.000 1.100 100 I CA 1.802 63.149 61.300 0.078 0.000 1.374 100 I CB -0.522 37.514 38.000 0.060 0.000 1.057 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 0.728 119.450 118.700 0.036 0.000 2.043 101 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 101 N C 2.035 177.618 175.510 0.121 0.000 1.037 101 N CA 1.584 54.672 53.050 0.063 0.000 0.851 101 N CB -0.038 38.477 38.487 0.048 0.000 1.027 101 N HN 0.174 nan 8.380 nan 0.000 0.422 102 M N -0.337 119.291 119.600 0.048 0.000 2.080 102 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 102 M C 2.055 178.295 176.300 -0.100 0.000 1.068 102 M CA 1.164 56.400 55.300 -0.107 0.000 1.109 102 M CB -0.238 32.186 32.600 -0.294 0.000 1.342 102 M HN 0.086 nan 8.290 nan 0.000 0.405 103 V N -0.111 119.775 119.914 -0.047 0.000 2.407 103 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 103 V C 2.118 178.228 176.094 0.026 0.000 1.055 103 V CA 1.851 64.121 62.300 -0.049 0.000 1.049 103 V CB -0.805 30.994 31.823 -0.041 0.000 0.662 103 V HN 0.364 nan 8.190 nan 0.000 0.455 104 F N 0.575 120.499 119.950 -0.043 0.000 2.126 104 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 104 F C 2.579 178.389 175.800 0.016 0.000 1.096 104 F CA 2.438 60.437 58.000 -0.002 0.000 1.255 104 F CB -0.151 38.871 39.000 0.036 0.000 0.997 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N -0.056 119.924 119.800 0.300 0.000 2.049 105 Q HA -0.164 4.175 4.340 -0.000 0.000 0.198 105 Q C 1.973 178.011 176.000 0.063 0.000 0.971 105 Q CA 1.872 57.808 55.803 0.222 0.000 0.833 105 Q CB -0.063 28.836 28.738 0.267 0.000 0.896 105 Q HN 0.619 nan 8.270 nan 0.000 0.434 106 M N -2.439 117.142 119.600 -0.030 0.000 2.306 106 M HA 0.394 4.874 4.480 -0.000 0.000 0.292 106 M C 0.323 176.572 176.300 -0.086 0.000 1.018 106 M CA 0.537 55.801 55.300 -0.059 0.000 1.007 106 M CB 1.446 33.978 32.600 -0.113 0.000 1.510 106 M HN 0.106 nan 8.290 nan 0.000 0.537 107 G N 2.193 110.932 108.800 -0.102 0.000 2.716 107 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 107 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 107 G C -0.038 174.795 174.900 -0.111 0.000 1.337 107 G CA 0.091 45.129 45.100 -0.105 0.000 0.829 107 G HN 0.609 nan 8.290 nan 0.000 0.599 108 E N -0.217 119.925 120.200 -0.097 0.000 2.086 108 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 108 E C 2.432 178.983 176.600 -0.082 0.000 1.012 108 E CA 2.347 58.693 56.400 -0.090 0.000 0.812 108 E CB -0.214 29.440 29.700 -0.077 0.000 0.743 108 E HN 0.631 nan 8.360 nan 0.000 0.453 109 T N -0.304 114.211 114.554 -0.064 0.000 2.746 109 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 109 T C 1.633 176.313 174.700 -0.033 0.000 1.039 109 T CA 1.229 63.305 62.100 -0.040 0.000 1.142 109 T CB -0.590 68.261 68.868 -0.027 0.000 0.866 109 T HN 0.443 nan 8.240 nan 0.000 0.444 110 G N 1.089 109.857 108.800 -0.053 0.000 2.421 110 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 110 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 110 G C 1.698 176.517 174.900 -0.135 0.000 1.171 110 G CA 1.057 46.136 45.100 -0.035 0.000 0.775 110 G HN 0.447 nan 8.290 nan 0.000 0.543 111 V N 1.648 121.377 119.914 -0.308 0.000 2.343 111 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 111 V C 3.281 179.234 176.094 -0.236 0.000 1.051 111 V CA 1.827 63.812 62.300 -0.525 0.000 1.036 111 V CB -0.947 30.623 31.823 -0.421 0.000 0.654 111 V HN 0.458 nan 8.190 nan 0.000 0.451 112 A N 0.624 123.387 122.820 -0.096 0.000 2.125 112 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 112 A C 2.243 179.859 177.584 0.054 0.000 1.156 112 A CA 1.575 53.601 52.037 -0.019 0.000 0.671 112 A CB -0.820 18.167 19.000 -0.021 0.000 0.794 112 A HN 0.562 nan 8.150 nan 0.000 0.459 113 G N -1.786 107.084 108.800 0.117 0.000 2.623 113 G HA2 0.105 4.065 3.960 -0.000 0.000 0.214 113 G HA3 0.105 4.065 3.960 -0.000 0.000 0.214 113 G C 0.588 175.660 174.900 0.287 0.000 1.138 113 G CA -0.231 44.976 45.100 0.179 0.000 0.794 113 G HN 0.496 nan 8.290 nan 0.000 0.535 114 F N 2.476 122.407 119.950 -0.031 0.000 2.626 114 F HA 0.082 4.608 4.527 -0.000 0.000 0.374 114 F C 2.006 177.786 175.800 -0.033 0.000 1.184 114 F CA -0.666 57.316 58.000 -0.030 0.000 1.339 114 F CB -0.169 38.801 39.000 -0.051 0.000 1.730 114 F HN -0.021 nan 8.300 nan 0.000 0.650 115 T N -0.166 114.457 114.554 0.116 0.000 2.624 115 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 115 T C 1.946 176.663 174.700 0.029 0.000 1.041 115 T CA 1.677 63.810 62.100 0.056 0.000 1.159 115 T CB -0.117 68.767 68.868 0.028 0.000 0.863 115 T HN 0.451 nan 8.240 nan 0.000 0.434 116 N N 1.008 119.713 118.700 0.008 0.000 2.142 116 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 116 N C 2.240 177.747 175.510 -0.005 0.000 1.023 116 N CA 1.091 54.135 53.050 -0.011 0.000 0.852 116 N CB -0.551 37.917 38.487 -0.031 0.000 0.998 116 N HN 0.282 nan 8.380 nan 0.000 0.424 117 S N 1.665 117.379 115.700 0.022 0.000 2.356 117 S HA 0.006 4.476 4.470 -0.000 0.000 0.223 117 S C 2.218 176.811 174.600 -0.012 0.000 1.032 117 S CA 0.682 58.899 58.200 0.028 0.000 1.005 117 S CB -0.353 62.920 63.200 0.122 0.000 0.867 117 S HN 0.229 nan 8.310 nan 0.000 0.449 118 L N 1.140 122.374 121.223 0.017 0.000 2.042 118 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 118 L C 2.774 179.630 176.870 -0.023 0.000 1.076 118 L CA 1.430 56.263 54.840 -0.012 0.000 0.749 118 L CB -0.501 41.569 42.059 0.019 0.000 0.893 118 L HN 0.292 nan 8.230 nan 0.000 0.432 119 R N 0.381 120.869 120.500 -0.020 0.000 2.081 119 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 119 R C 2.283 178.542 176.300 -0.068 0.000 1.131 119 R CA 1.527 57.605 56.100 -0.036 0.000 0.960 119 R CB -0.167 30.114 30.300 -0.032 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.506 120.063 119.600 -0.072 0.000 2.175 120 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 120 M C 2.186 178.388 176.300 -0.164 0.000 1.063 120 M CA 1.403 56.637 55.300 -0.110 0.000 1.119 120 M CB -0.085 32.468 32.600 -0.079 0.000 1.377 120 M HN 0.189 nan 8.290 nan 0.000 0.415 121 L N -0.344 120.814 121.223 -0.108 0.000 1.994 121 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 121 L C 2.613 179.413 176.870 -0.116 0.000 1.071 121 L CA 1.444 56.248 54.840 -0.061 0.000 0.745 121 L CB -0.762 41.279 42.059 -0.030 0.000 0.892 121 L HN 0.368 nan 8.230 nan 0.000 0.431 122 Q N -0.275 119.481 119.800 -0.074 0.000 2.181 122 Q HA -0.281 4.059 4.340 -0.000 0.000 0.205 122 Q C 2.045 177.960 176.000 -0.142 0.000 0.980 122 Q CA 1.505 57.270 55.803 -0.064 0.000 0.862 122 Q CB -0.185 28.532 28.738 -0.034 0.000 0.905 122 Q HN 0.610 nan 8.270 nan 0.000 0.429 123 Q N 0.289 119.970 119.800 -0.198 0.000 2.472 123 Q HA -0.019 4.321 4.340 -0.000 0.000 0.208 123 Q C -0.285 175.479 176.000 -0.395 0.000 0.958 123 Q CA 0.117 55.782 55.803 -0.231 0.000 0.932 123 Q CB 0.252 28.878 28.738 -0.186 0.000 1.007 123 Q HN 0.195 nan 8.270 nan 0.000 0.508 124 K N 0.281 120.265 120.400 -0.693 0.000 3.071 124 K HA -0.211 4.109 4.320 -0.000 0.000 0.265 124 K C -0.749 175.051 176.600 -1.334 0.000 1.060 124 K CA 0.521 55.925 56.287 -1.472 0.000 0.767 124 K CB -1.317 30.610 32.500 -0.955 0.000 1.241 124 K HN 0.237 nan 8.250 nan 0.000 0.486 125 R N 0.342 120.368 120.500 -0.790 0.000 3.171 125 R HA 0.093 4.432 4.340 -0.000 0.000 0.241 125 R C 0.638 176.790 176.300 -0.245 0.000 1.421 125 R CA -0.375 55.466 56.100 -0.432 0.000 1.444 125 R CB -0.147 30.017 30.300 -0.228 0.000 1.247 125 R HN 0.288 nan 8.270 nan 0.000 0.636 126 W N 0.770 122.076 121.300 0.010 0.000 2.318 126 W HA -0.214 4.445 4.660 -0.000 0.000 0.313 126 W C 1.235 177.772 176.519 0.029 0.000 1.221 126 W CA 0.699 58.060 57.345 0.027 0.000 1.266 126 W CB -0.097 29.387 29.460 0.041 0.000 1.150 126 W HN 0.378 nan 8.180 nan 0.000 0.496 127 D N 0.085 120.620 120.400 0.225 0.000 2.117 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 127 D C 1.790 178.142 176.300 0.086 0.000 0.982 127 D CA 1.552 55.636 54.000 0.140 0.000 0.828 127 D CB -0.507 40.352 40.800 0.099 0.000 0.967 127 D HN 0.156 nan 8.370 nan 0.000 0.464 128 E N 0.671 120.899 120.200 0.047 0.000 2.058 128 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 128 E C 2.057 178.671 176.600 0.023 0.000 0.997 128 E CA 1.324 57.732 56.400 0.013 0.000 0.801 128 E CB -0.282 29.404 29.700 -0.024 0.000 0.746 128 E HN 0.237 nan 8.360 nan 0.000 0.450 129 A N 1.076 123.919 122.820 0.039 0.000 1.883 129 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 129 A C 2.391 180.023 177.584 0.081 0.000 1.186 129 A CA 2.048 54.111 52.037 0.043 0.000 0.624 129 A CB -0.977 18.058 19.000 0.058 0.000 0.822 129 A HN 0.304 nan 8.150 nan 0.000 0.444 130 A N -0.804 122.092 122.820 0.128 0.000 1.933 130 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 130 A C 2.232 179.862 177.584 0.077 0.000 1.175 130 A CA 1.731 53.857 52.037 0.148 0.000 0.628 130 A CB -0.815 18.285 19.000 0.167 0.000 0.814 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 V N 0.941 120.878 119.914 0.039 0.000 2.307 131 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 131 V C 2.499 178.574 176.094 -0.032 0.000 1.045 131 V CA 2.096 64.388 62.300 -0.013 0.000 1.024 131 V CB -0.867 30.948 31.823 -0.013 0.000 0.651 131 V HN 0.749 nan 8.190 nan 0.000 0.449 132 N N 0.199 118.896 118.700 -0.006 0.000 2.120 132 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 132 N C 1.913 177.429 175.510 0.011 0.000 1.024 132 N CA 1.470 54.511 53.050 -0.016 0.000 0.852 132 N CB -0.092 38.389 38.487 -0.011 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.789 122.074 121.223 0.103 0.000 2.127 133 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 133 L C 2.454 179.483 176.870 0.265 0.000 1.089 133 L CA 1.238 56.250 54.840 0.286 0.000 0.757 133 L CB -0.359 41.957 42.059 0.428 0.000 0.899 133 L HN 0.192 nan 8.230 nan 0.000 0.434 134 A N -0.569 122.244 122.820 -0.012 0.000 2.167 134 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 134 A C 1.335 178.749 177.584 -0.283 0.000 1.151 134 A CA 0.586 52.380 52.037 -0.405 0.000 0.735 134 A CB -0.245 18.204 19.000 -0.919 0.000 0.802 134 A HN 0.263 nan 8.150 nan 0.000 0.467 135 K N 1.857 122.186 120.400 -0.119 0.000 2.737 135 K HA 0.204 4.524 4.320 -0.000 0.000 0.251 135 K C -0.531 176.050 176.600 -0.032 0.000 1.280 135 K CA 0.225 56.462 56.287 -0.084 0.000 1.219 135 K CB -0.245 32.203 32.500 -0.085 0.000 1.587 135 K HN 0.517 nan 8.250 nan 0.000 0.279 136 S N -1.361 114.381 115.700 0.069 0.000 2.570 136 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 136 S C 0.543 175.275 174.600 0.220 0.000 1.149 136 S CA -1.183 57.093 58.200 0.127 0.000 0.837 136 S CB 2.046 65.406 63.200 0.267 0.000 1.124 136 S HN 0.437 nan 8.310 nan 0.000 0.465 137 R N -0.208 120.415 120.500 0.205 0.000 2.096 137 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 137 R C 1.861 178.338 176.300 0.295 0.000 1.127 137 R CA 1.985 58.210 56.100 0.208 0.000 0.968 137 R CB -0.483 29.925 30.300 0.180 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.440 138 W N 0.803 122.225 121.300 0.203 0.000 2.290 138 W HA -0.346 4.314 4.660 -0.000 0.000 0.328 138 W C 1.905 178.545 176.519 0.202 0.000 1.272 138 W CA 2.123 59.604 57.345 0.226 0.000 1.262 138 W CB -1.203 28.463 29.460 0.342 0.000 1.151 138 W HN 0.218 nan 8.180 nan 0.000 0.473 139 Y N 1.485 121.745 120.300 -0.067 0.000 2.145 139 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 139 Y C 2.250 178.051 175.900 -0.165 0.000 1.145 139 Y CA 2.823 60.731 58.100 -0.320 0.000 1.148 139 Y CB -0.964 37.408 38.460 -0.147 0.000 0.981 139 Y HN 0.062 nan 8.280 nan 0.000 0.507 140 N N -0.603 118.163 118.700 0.110 0.000 2.188 140 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 140 N C 1.650 177.129 175.510 -0.052 0.000 1.018 140 N CA 1.354 54.424 53.050 0.034 0.000 0.858 140 N CB -0.092 38.459 38.487 0.107 0.000 0.989 140 N HN 0.373 nan 8.380 nan 0.000 0.426 141 Q N -0.393 119.399 119.800 -0.012 0.000 2.187 141 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 141 Q C 0.439 176.399 176.000 -0.067 0.000 0.957 141 Q CA 1.097 56.893 55.803 -0.011 0.000 0.857 141 Q CB -0.016 28.756 28.738 0.057 0.000 0.929 141 Q HN 0.448 nan 8.270 nan 0.000 0.453 142 T N -2.066 112.400 114.554 -0.146 0.000 3.504 142 T HA 0.291 4.641 4.350 -0.000 0.000 0.286 142 T C -2.395 172.069 174.700 -0.394 0.000 1.530 142 T CA -1.533 60.454 62.100 -0.187 0.000 1.652 142 T CB 1.308 70.141 68.868 -0.059 0.000 0.895 142 T HN -0.127 nan 8.240 nan 0.000 0.674 143 P HA -0.095 nan 4.420 nan 0.000 0.216 143 P C 1.180 178.176 177.300 -0.507 0.000 1.153 143 P CA 1.166 63.821 63.100 -0.742 0.000 0.848 143 P CB 0.075 31.402 31.700 -0.622 0.000 0.787 144 N N -0.680 117.843 118.700 -0.296 0.000 2.188 144 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 144 N C 2.153 177.560 175.510 -0.171 0.000 1.018 144 N CA 0.370 53.299 53.050 -0.202 0.000 0.858 144 N CB -0.243 38.162 38.487 -0.137 0.000 0.989 144 N HN 0.043 nan 8.380 nan 0.000 0.426 145 R N 1.347 121.758 120.500 -0.148 0.000 2.066 145 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 145 R C 2.167 178.420 176.300 -0.078 0.000 1.131 145 R CA 1.321 57.390 56.100 -0.052 0.000 0.955 145 R CB -0.306 30.020 30.300 0.043 0.000 0.851 145 R HN 0.156 nan 8.270 nan 0.000 0.432 146 A N 1.609 124.214 122.820 -0.358 0.000 1.908 146 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 146 A C 2.088 179.535 177.584 -0.228 0.000 1.181 146 A CA 1.749 53.369 52.037 -0.695 0.000 0.627 146 A CB -0.397 17.780 19.000 -1.371 0.000 0.818 146 A HN 0.364 nan 8.150 nan 0.000 0.445 147 K N -0.741 119.553 120.400 -0.176 0.000 2.063 147 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 147 K C 2.350 178.962 176.600 0.020 0.000 1.048 147 K CA 1.550 57.834 56.287 -0.006 0.000 0.928 147 K CB -0.206 32.264 32.500 -0.049 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.380 120.860 120.500 -0.033 0.000 2.073 148 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 148 R C 2.352 178.742 176.300 0.149 0.000 1.134 148 R CA 1.395 57.458 56.100 -0.062 0.000 0.952 148 R CB -0.485 29.619 30.300 -0.326 0.000 0.850 148 R HN 0.016 nan 8.270 nan 0.000 0.433 149 V N 1.417 121.489 119.914 0.262 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 149 V C 2.279 178.556 176.094 0.305 0.000 1.047 149 V CA 1.641 64.130 62.300 0.316 0.000 1.035 149 V CB -0.389 31.751 31.823 0.528 0.000 0.658 149 V HN 0.276 nan 8.190 nan 0.000 0.452 150 I N -0.119 120.693 120.570 0.403 0.000 2.208 150 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 150 I C 2.576 178.862 176.117 0.280 0.000 1.097 150 I CA 1.872 63.435 61.300 0.439 0.000 1.363 150 I CB -0.626 37.583 38.000 0.348 0.000 1.051 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.097 114.751 114.554 0.167 0.000 2.746 151 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 151 T C 1.893 176.615 174.700 0.037 0.000 1.039 151 T CA 2.071 64.225 62.100 0.090 0.000 1.142 151 T CB -0.238 68.660 68.868 0.050 0.000 0.866 151 T HN 0.404 nan 8.240 nan 0.000 0.444 152 T N 1.307 115.873 114.554 0.019 0.000 2.708 152 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 152 T C 1.599 176.167 174.700 -0.221 0.000 1.037 152 T CA 1.158 63.168 62.100 -0.151 0.000 1.146 152 T CB -0.569 68.179 68.868 -0.201 0.000 0.865 152 T HN 0.397 nan 8.240 nan 0.000 0.435 153 F N 0.963 120.877 119.950 -0.061 0.000 2.186 153 F HA -0.002 4.524 4.527 -0.000 0.000 0.299 153 F C 2.780 178.472 175.800 -0.178 0.000 1.090 153 F CA 0.761 58.699 58.000 -0.105 0.000 1.307 153 F CB -0.120 38.932 39.000 0.086 0.000 1.019 153 F HN -0.033 nan 8.300 nan 0.000 0.489 154 R N 0.243 120.827 120.500 0.139 0.000 2.073 154 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 154 R C 2.161 178.399 176.300 -0.103 0.000 1.134 154 R CA 2.091 58.248 56.100 0.097 0.000 0.952 154 R CB -0.441 29.934 30.300 0.124 0.000 0.850 154 R HN 0.351 nan 8.270 nan 0.000 0.433 155 T N -4.462 109.995 114.554 -0.161 0.000 3.037 155 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 155 T C 1.302 175.811 174.700 -0.319 0.000 1.073 155 T CA 0.536 62.519 62.100 -0.195 0.000 1.091 155 T CB 0.675 69.479 68.868 -0.106 0.000 0.935 155 T HN 0.410 nan 8.240 nan 0.000 0.488 156 G N 1.839 110.384 108.800 -0.424 0.000 2.168 156 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 156 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 156 G C 0.271 174.926 174.900 -0.408 0.000 0.997 156 G CA 0.883 45.700 45.100 -0.473 0.000 0.708 156 G HN 1.228 nan 8.290 nan 0.000 0.520 157 T N -4.555 109.794 114.554 -0.342 0.000 2.910 157 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 157 T C 0.355 174.879 174.700 -0.294 0.000 1.050 157 T CA -0.527 61.410 62.100 -0.273 0.000 1.011 157 T CB 1.423 70.237 68.868 -0.089 0.000 1.195 157 T HN 0.297 nan 8.240 nan 0.000 0.540 158 W N 0.247 121.553 121.300 0.009 0.000 3.194 158 W HA 0.262 4.922 4.660 -0.000 0.000 0.408 158 W C 0.730 177.309 176.519 0.100 0.000 1.072 158 W CA -0.632 56.757 57.345 0.072 0.000 1.953 158 W CB 0.165 29.652 29.460 0.045 0.000 1.091 158 W HN 0.731 nan 8.180 nan 0.000 0.699 159 D N 0.803 121.332 120.400 0.215 0.000 2.190 159 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 159 D C 2.207 178.573 176.300 0.109 0.000 0.992 159 D CA 1.588 55.671 54.000 0.138 0.000 0.854 159 D CB -0.452 40.387 40.800 0.065 0.000 0.936 159 D HN 0.200 nan 8.370 nan 0.000 0.462 160 A N -0.707 122.174 122.820 0.102 0.000 2.168 160 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 160 A C 1.111 178.553 177.584 -0.238 0.000 1.152 160 A CA 0.710 52.700 52.037 -0.079 0.000 0.716 160 A CB -0.459 18.451 19.000 -0.150 0.000 0.794 160 A HN 0.279 nan 8.150 nan 0.000 0.465 161 Y N -0.270 120.109 120.300 0.130 0.000 2.531 161 Y HA 0.246 4.796 4.550 -0.000 0.000 0.249 161 Y C 0.857 176.787 175.900 0.049 0.000 1.168 161 Y CA -0.318 57.840 58.100 0.098 0.000 1.226 161 Y CB 0.351 38.899 38.460 0.147 0.000 1.177 161 Y HN 0.126 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.481 120.400 0.136 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.551 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543