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 1jqu_1_B 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 TTFRTGTLDA YKNL 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 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 N N 0.637 119.343 118.700 0.010 0.000 2.538 2 N HA 0.556 5.296 4.740 0.001 0.000 0.292 2 N C 0.580 176.109 175.510 0.030 0.000 1.262 2 N CA -0.745 52.323 53.050 0.031 0.000 0.976 2 N CB 1.133 39.661 38.487 0.069 0.000 1.161 2 N HN 0.773 nan 8.380 nan 0.000 0.598 3 I N -0.787 119.830 120.570 0.078 0.000 2.099 3 I HA -0.193 3.977 4.170 0.001 0.000 0.239 3 I C 1.874 178.082 176.117 0.151 0.000 1.066 3 I CA 1.323 62.676 61.300 0.090 0.000 1.324 3 I CB -0.303 37.770 38.000 0.122 0.000 1.037 3 I HN 0.645 nan 8.210 nan 0.000 0.401 4 F N 1.569 121.604 119.950 0.142 0.000 2.063 4 F HA -0.387 4.141 4.527 0.000 0.000 0.298 4 F C 2.362 177.962 175.800 -0.333 0.000 1.105 4 F CA 2.568 60.379 58.000 -0.315 0.000 1.215 4 F CB -0.466 38.382 39.000 -0.253 0.000 0.972 4 F HN 0.149 nan 8.300 nan 0.000 0.483 5 E N -0.007 120.156 120.200 -0.061 0.000 2.051 5 E HA -0.278 4.072 4.350 0.001 0.000 0.192 5 E C 2.296 178.768 176.600 -0.213 0.000 0.991 5 E CA 1.935 58.257 56.400 -0.130 0.000 0.799 5 E CB -0.357 29.351 29.700 0.013 0.000 0.748 5 E HN 0.660 nan 8.360 nan 0.000 0.449 6 M N 0.135 119.582 119.600 -0.256 0.000 2.067 6 M HA -0.176 4.304 4.480 0.001 0.000 0.260 6 M C 1.917 178.047 176.300 -0.283 0.000 1.069 6 M CA 1.627 56.664 55.300 -0.439 0.000 1.117 6 M CB -0.168 31.969 32.600 -0.772 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N 0.414 121.464 121.223 -0.288 0.000 2.191 7 L HA -0.170 4.170 4.340 0.001 0.000 0.212 7 L C 2.752 179.447 176.870 -0.291 0.000 1.103 7 L CA 1.363 56.052 54.840 -0.253 0.000 0.769 7 L CB -0.589 41.309 42.059 -0.269 0.000 0.908 7 L HN 0.453 nan 8.230 nan 0.000 0.438 8 R N 0.468 120.696 120.500 -0.452 0.000 2.189 8 R HA -0.132 4.209 4.340 0.001 0.000 0.223 8 R C 1.921 178.109 176.300 -0.186 0.000 1.092 8 R CA 1.225 57.065 56.100 -0.434 0.000 0.989 8 R CB -0.102 29.847 30.300 -0.585 0.000 0.876 8 R HN 0.234 nan 8.270 nan 0.000 0.457 9 I N 0.643 121.163 120.570 -0.082 0.000 2.277 9 I HA -0.116 4.054 4.170 0.001 0.000 0.243 9 I C 0.994 177.131 176.117 0.033 0.000 1.094 9 I CA 1.229 62.548 61.300 0.032 0.000 1.393 9 I CB -0.873 37.269 38.000 0.237 0.000 1.078 9 I HN 0.165 nan 8.210 nan 0.000 0.417 10 D N 0.624 121.070 120.400 0.077 0.000 2.249 10 D HA -0.068 4.572 4.640 0.001 0.000 0.205 10 D C 1.978 178.306 176.300 0.048 0.000 0.962 10 D CA 0.814 54.854 54.000 0.067 0.000 0.860 10 D CB 0.136 41.012 40.800 0.127 0.000 0.955 10 D HN 0.414 nan 8.370 nan 0.000 0.505 11 E N 0.083 120.306 120.200 0.038 0.000 2.413 11 E HA 0.299 4.649 4.350 0.001 0.000 0.203 11 E C 1.215 177.842 176.600 0.044 0.000 0.957 11 E CA 0.422 56.872 56.400 0.082 0.000 0.950 11 E CB 1.233 31.033 29.700 0.168 0.000 0.957 11 E HN 0.147 nan 8.360 nan 0.000 0.497 12 G N 1.858 110.643 108.800 -0.025 0.000 2.756 12 G HA2 -0.139 3.822 3.960 0.001 0.000 0.678 12 G HA3 -0.139 3.822 3.960 0.001 0.000 0.678 12 G C -1.203 173.668 174.900 -0.047 0.000 1.349 12 G CA -0.280 44.789 45.100 -0.051 0.000 0.847 12 G HN 0.136 nan 8.290 nan 0.000 0.548 13 L N -0.209 120.987 121.223 -0.045 0.000 2.476 13 L HA 0.935 5.275 4.340 0.001 0.000 0.269 13 L C -0.303 176.596 176.870 0.048 0.000 0.965 13 L CA -0.871 53.967 54.840 -0.003 0.000 0.845 13 L CB 1.859 43.878 42.059 -0.067 0.000 1.259 13 L HN 0.856 nan 8.230 nan 0.000 0.403 14 R N 4.458 125.047 120.500 0.148 0.000 2.628 14 R HA 0.568 4.908 4.340 0.001 0.000 0.288 14 R C 0.171 176.585 176.300 0.190 0.000 0.980 14 R CA -0.611 55.592 56.100 0.172 0.000 0.891 14 R CB 1.927 32.368 30.300 0.234 0.000 1.188 14 R HN 0.745 nan 8.270 nan 0.000 0.450 15 L N 1.569 122.871 121.223 0.132 0.000 2.585 15 L HA 0.232 4.572 4.340 0.001 0.000 0.226 15 L C 0.093 177.025 176.870 0.103 0.000 1.113 15 L CA 0.548 55.451 54.840 0.105 0.000 0.876 15 L CB -0.125 41.977 42.059 0.072 0.000 1.072 15 L HN 0.276 nan 8.230 nan 0.000 0.468 16 K N 1.566 122.047 120.400 0.136 0.000 2.244 16 K HA 0.418 4.738 4.320 0.001 0.000 0.260 16 K C -0.391 176.328 176.600 0.197 0.000 0.951 16 K CA -1.003 55.361 56.287 0.129 0.000 0.826 16 K CB 2.887 35.453 32.500 0.111 0.000 1.108 16 K HN -0.102 nan 8.250 nan 0.000 0.433 17 I N 1.539 122.182 120.570 0.122 0.000 3.094 17 I HA -0.007 4.163 4.170 0.001 0.000 0.291 17 I C -0.633 175.620 176.117 0.228 0.000 1.250 17 I CA 0.632 61.980 61.300 0.081 0.000 1.401 17 I CB 0.058 38.062 38.000 0.007 0.000 1.343 17 I HN 0.649 nan 8.210 nan 0.000 0.599 18 Y N 1.639 122.065 120.300 0.211 0.000 2.725 18 Y HA 0.600 5.151 4.550 0.000 0.000 0.333 18 Y C -1.568 174.456 175.900 0.206 0.000 1.242 18 Y CA -1.630 56.589 58.100 0.198 0.000 1.059 18 Y CB 0.606 39.132 38.460 0.109 0.000 1.306 18 Y HN 0.441 nan 8.280 nan 0.000 0.454 19 K N 2.570 123.157 120.400 0.311 0.000 2.266 19 K HA 0.202 4.523 4.320 0.001 0.000 0.274 19 K C -0.876 175.850 176.600 0.210 0.000 1.090 19 K CA -0.244 56.072 56.287 0.048 0.000 0.925 19 K CB 1.137 33.579 32.500 -0.096 0.000 1.225 19 K HN 0.917 nan 8.250 nan 0.000 0.458 20 D N 1.564 122.080 120.400 0.193 0.000 2.349 20 D HA -0.070 4.571 4.640 0.001 0.000 0.239 20 D C 0.965 177.294 176.300 0.049 0.000 1.315 20 D CA 0.076 54.201 54.000 0.207 0.000 0.937 20 D CB 0.648 41.530 40.800 0.137 0.000 1.133 20 D HN 0.287 nan 8.370 nan 0.000 0.489 21 T N -0.491 114.071 114.554 0.013 0.000 2.570 21 T HA -0.254 4.097 4.350 0.001 0.000 0.266 21 T C 1.399 176.036 174.700 -0.106 0.000 1.071 21 T CA 1.762 63.836 62.100 -0.043 0.000 1.172 21 T CB -0.523 68.318 68.868 -0.046 0.000 0.864 21 T HN 0.533 nan 8.240 nan 0.000 0.421 22 E N 0.107 120.169 120.200 -0.230 0.000 2.501 22 E HA -0.050 4.301 4.350 0.001 0.000 0.203 22 E C 1.425 177.871 176.600 -0.258 0.000 1.072 22 E CA 0.414 56.584 56.400 -0.383 0.000 0.885 22 E CB -0.473 28.726 29.700 -0.835 0.000 0.813 22 E HN 0.691 nan 8.360 nan 0.000 0.556 23 G N 0.100 108.841 108.800 -0.099 0.000 2.199 23 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 23 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 23 G C 0.122 175.083 174.900 0.102 0.000 0.982 23 G CA 0.396 45.505 45.100 0.015 0.000 0.632 23 G HN 0.177 nan 8.290 nan 0.000 0.529 24 Y N -0.563 119.672 120.300 -0.108 0.000 2.258 24 Y HA 0.518 5.068 4.550 0.001 0.000 0.345 24 Y C 0.757 176.563 175.900 -0.157 0.000 1.303 24 Y CA -1.522 56.507 58.100 -0.118 0.000 1.537 24 Y CB -0.058 38.378 38.460 -0.040 0.000 1.383 24 Y HN 0.107 nan 8.280 nan 0.000 0.606 25 Y N 0.494 120.863 120.300 0.114 0.000 2.907 25 Y HA 0.204 4.754 4.550 0.001 0.000 0.332 25 Y C 0.876 176.706 175.900 -0.118 0.000 1.211 25 Y CA -0.981 57.107 58.100 -0.021 0.000 1.387 25 Y CB -0.290 38.156 38.460 -0.023 0.000 1.396 25 Y HN 0.533 nan 8.280 nan 0.000 0.519 26 T N -0.858 113.621 114.554 -0.125 0.000 2.833 26 T HA 0.656 5.006 4.350 0.001 0.000 0.312 26 T C -0.325 174.122 174.700 -0.422 0.000 1.085 26 T CA -0.601 61.367 62.100 -0.219 0.000 0.955 26 T CB 1.565 70.348 68.868 -0.142 0.000 1.353 26 T HN 0.385 nan 8.240 nan 0.000 0.544 27 I N -1.264 119.176 120.570 -0.217 0.000 2.752 27 I HA 0.494 4.664 4.170 0.001 0.000 0.290 27 I C 0.486 176.685 176.117 0.136 0.000 1.507 27 I CA 0.759 62.008 61.300 -0.086 0.000 1.038 27 I CB 0.953 38.964 38.000 0.017 0.000 1.390 27 I HN 1.234 nan 8.210 nan 0.000 0.435 28 G N 6.930 115.860 108.800 0.216 0.000 2.687 28 G HA2 -0.254 3.706 3.960 0.001 0.000 0.303 28 G HA3 -0.254 3.706 3.960 0.001 0.000 0.303 28 G C 0.133 175.168 174.900 0.225 0.000 1.209 28 G CA 0.316 45.541 45.100 0.208 0.000 0.968 28 G HN 0.766 nan 8.290 nan 0.000 0.549 29 I N 3.444 124.150 120.570 0.225 0.000 2.318 29 I HA 0.396 4.566 4.170 0.001 0.000 0.285 29 I C 1.635 177.990 176.117 0.396 0.000 1.127 29 I CA 0.798 62.227 61.300 0.214 0.000 1.243 29 I CB -0.228 37.799 38.000 0.044 0.000 1.498 29 I HN 1.642 nan 8.210 nan 0.000 0.535 30 G N 3.918 112.925 108.800 0.345 0.000 2.361 30 G HA2 -0.330 3.631 3.960 0.001 0.000 0.294 30 G HA3 -0.330 3.631 3.960 0.001 0.000 0.294 30 G C 0.274 175.319 174.900 0.241 0.000 1.004 30 G CA 0.540 45.827 45.100 0.311 0.000 0.870 30 G HN 0.828 nan 8.290 nan 0.000 0.510 31 H N -0.290 118.870 119.070 0.150 0.000 2.668 31 H HA 0.496 5.052 4.556 0.001 0.000 0.303 31 H C 0.624 175.962 175.328 0.017 0.000 1.074 31 H CA -1.019 55.074 56.048 0.074 0.000 1.406 31 H CB 0.537 30.369 29.762 0.116 0.000 1.442 31 H HN 0.150 nan 8.280 nan 0.000 0.482 32 L N 7.189 128.167 121.223 -0.408 0.000 2.385 32 L HA -0.055 4.286 4.340 0.001 0.000 0.281 32 L C 0.117 176.838 176.870 -0.250 0.000 1.106 32 L CA -0.161 54.538 54.840 -0.235 0.000 0.856 32 L CB 0.295 42.262 42.059 -0.153 0.000 1.186 32 L HN 0.807 nan 8.230 nan 0.000 0.453 33 L N 4.289 125.490 121.223 -0.038 0.000 1.995 33 L HA 0.123 4.464 4.340 0.001 0.000 0.206 33 L C 1.052 177.917 176.870 -0.008 0.000 1.098 33 L CA 1.357 56.209 54.840 0.020 0.000 0.762 33 L CB -0.301 41.784 42.059 0.043 0.000 0.900 33 L HN 0.677 nan 8.230 nan 0.000 0.441 34 T N -1.378 113.191 114.554 0.024 0.000 2.886 34 T HA 0.316 4.667 4.350 0.001 0.000 0.330 34 T C -1.528 173.165 174.700 -0.012 0.000 1.488 34 T CA -0.834 61.258 62.100 -0.014 0.000 1.054 34 T CB 0.948 69.802 68.868 -0.023 0.000 1.348 34 T HN 0.260 nan 8.240 nan 0.000 0.489 35 K N 2.151 122.441 120.400 -0.183 0.000 2.385 35 K HA 0.656 4.976 4.320 0.001 0.000 0.229 35 K C 0.010 176.501 176.600 -0.182 0.000 1.089 35 K CA -0.687 55.380 56.287 -0.367 0.000 1.060 35 K CB 0.838 32.766 32.500 -0.954 0.000 1.698 35 K HN 0.224 nan 8.250 nan 0.000 0.469 36 S N 1.631 117.319 115.700 -0.020 0.000 2.993 36 S HA 0.202 4.672 4.470 0.001 0.000 0.257 36 S C -1.962 172.683 174.600 0.075 0.000 0.997 36 S CA -0.599 57.603 58.200 0.003 0.000 1.191 36 S CB -0.020 63.176 63.200 -0.006 0.000 1.143 36 S HN 0.606 nan 8.310 nan 0.000 0.655 37 P HA -0.123 nan 4.420 nan 0.000 0.065 37 P C -0.200 177.274 177.300 0.290 0.000 0.978 37 P CA 0.952 64.199 63.100 0.244 0.000 0.890 37 P CB -0.964 30.791 31.700 0.092 0.000 1.620 38 S N -1.543 114.266 115.700 0.181 0.000 2.654 38 S HA 0.543 5.014 4.470 0.001 0.000 0.283 38 S C 0.767 175.228 174.600 -0.233 0.000 1.180 38 S CA -0.638 57.564 58.200 0.004 0.000 1.021 38 S CB 1.105 64.282 63.200 -0.039 0.000 1.018 38 S HN 0.023 nan 8.310 nan 0.000 0.532 39 L N 2.805 123.909 121.223 -0.198 0.000 2.672 39 L HA 0.328 4.668 4.340 0.001 0.000 0.236 39 L C 1.766 178.517 176.870 -0.197 0.000 1.092 39 L CA 0.553 55.209 54.840 -0.307 0.000 0.887 39 L CB -0.248 41.723 42.059 -0.147 0.000 1.168 39 L HN 0.788 nan 8.230 nan 0.000 0.502 40 N N -0.010 118.617 118.700 -0.123 0.000 2.368 40 N HA -0.056 4.684 4.740 0.001 0.000 0.178 40 N C 1.580 177.038 175.510 -0.086 0.000 1.021 40 N CA 1.105 54.105 53.050 -0.083 0.000 0.875 40 N CB 0.117 38.575 38.487 -0.049 0.000 1.020 40 N HN 0.210 nan 8.380 nan 0.000 0.433 41 A N 0.524 123.292 122.820 -0.086 0.000 2.066 41 A HA 0.316 4.636 4.320 0.001 0.000 0.218 41 A C 2.192 179.722 177.584 -0.089 0.000 1.157 41 A CA 1.286 53.282 52.037 -0.069 0.000 0.670 41 A CB -0.437 18.535 19.000 -0.047 0.000 0.804 41 A HN 0.543 nan 8.150 nan 0.000 0.453 42 A N -0.753 121.972 122.820 -0.160 0.000 2.063 42 A HA 0.176 4.496 4.320 0.001 0.000 0.211 42 A C 1.951 179.443 177.584 -0.152 0.000 1.177 42 A CA 1.191 53.115 52.037 -0.188 0.000 0.759 42 A CB -0.138 18.611 19.000 -0.418 0.000 0.857 42 A HN 0.392 nan 8.150 nan 0.000 0.468 43 K N 0.263 120.571 120.400 -0.152 0.000 2.097 43 K HA -0.100 4.221 4.320 0.001 0.000 0.205 43 K C 2.380 178.944 176.600 -0.060 0.000 1.050 43 K CA 1.284 57.512 56.287 -0.099 0.000 0.938 43 K CB -0.129 32.318 32.500 -0.088 0.000 0.718 43 K HN 0.502 nan 8.250 nan 0.000 0.442 44 S N 1.114 116.780 115.700 -0.058 0.000 2.378 44 S HA -0.221 4.250 4.470 0.001 0.000 0.221 44 S C 1.728 176.314 174.600 -0.024 0.000 1.037 44 S CA 1.508 59.686 58.200 -0.036 0.000 1.069 44 S CB -0.393 62.787 63.200 -0.034 0.000 1.006 44 S HN 0.233 nan 8.310 nan 0.000 0.423 45 E N 0.941 121.127 120.200 -0.023 0.000 2.233 45 E HA -0.157 4.194 4.350 0.001 0.000 0.199 45 E C 1.869 178.477 176.600 0.013 0.000 1.004 45 E CA 1.035 57.434 56.400 -0.001 0.000 0.819 45 E CB -0.700 29.001 29.700 0.002 0.000 0.738 45 E HN 0.545 nan 8.360 nan 0.000 0.478 46 L N 1.737 122.958 121.223 -0.004 0.000 1.960 46 L HA -0.136 4.204 4.340 0.001 0.000 0.209 46 L C 1.344 178.211 176.870 -0.006 0.000 1.090 46 L CA 2.111 56.950 54.840 -0.002 0.000 0.759 46 L CB -0.894 41.155 42.059 -0.017 0.000 0.892 46 L HN -0.143 nan 8.230 nan 0.000 0.436 47 D N -0.374 120.020 120.400 -0.011 0.000 2.315 47 D HA -0.217 4.423 4.640 0.001 0.000 0.211 47 D C 2.053 178.349 176.300 -0.006 0.000 0.977 47 D CA 1.190 55.184 54.000 -0.009 0.000 0.894 47 D CB -0.127 40.666 40.800 -0.012 0.000 0.910 47 D HN 0.405 nan 8.370 nan 0.000 0.490 48 K N -0.104 120.294 120.400 -0.004 0.000 2.044 48 K HA 0.070 4.390 4.320 0.001 0.000 0.204 48 K C 1.975 178.578 176.600 0.005 0.000 1.049 48 K CA 0.918 57.205 56.287 0.000 0.000 0.945 48 K CB 0.078 32.579 32.500 0.001 0.000 0.724 48 K HN 0.091 nan 8.250 nan 0.000 0.440 49 A N 1.407 124.232 122.820 0.009 0.000 1.855 49 A HA -0.074 4.247 4.320 0.001 0.000 0.213 49 A C 1.982 179.560 177.584 -0.009 0.000 1.195 49 A CA 0.768 52.810 52.037 0.007 0.000 0.610 49 A CB -0.511 18.500 19.000 0.017 0.000 0.837 49 A HN 0.362 nan 8.150 nan 0.000 0.444 50 I N 0.313 120.874 120.570 -0.015 0.000 2.700 50 I HA -0.111 4.059 4.170 0.001 0.000 0.261 50 I C 1.402 177.514 176.117 -0.008 0.000 1.219 50 I CA 1.504 62.795 61.300 -0.015 0.000 1.463 50 I CB -1.295 36.697 38.000 -0.014 0.000 1.092 50 I HN 0.525 nan 8.210 nan 0.000 0.452 51 G N 3.016 111.812 108.800 -0.005 0.000 2.350 51 G HA2 -0.307 3.653 3.960 0.001 0.000 0.298 51 G HA3 -0.307 3.653 3.960 0.001 0.000 0.298 51 G C 0.188 175.086 174.900 -0.004 0.000 1.037 51 G CA 0.838 45.936 45.100 -0.004 0.000 1.074 51 G HN 0.834 nan 8.290 nan 0.000 0.511 52 R N -2.275 118.223 120.500 -0.005 0.000 3.231 52 R HA 0.169 4.509 4.340 0.001 0.000 0.279 52 R C -0.781 175.516 176.300 -0.005 0.000 0.990 52 R CA -0.455 55.643 56.100 -0.004 0.000 0.879 52 R CB -0.235 30.063 30.300 -0.003 0.000 1.289 52 R HN 0.039 nan 8.270 nan 0.000 0.529 53 N N 1.273 119.971 118.700 -0.005 0.000 3.193 53 N HA 0.013 4.753 4.740 0.001 0.000 0.312 53 N C -0.644 174.863 175.510 -0.005 0.000 1.261 53 N CA 0.330 53.377 53.050 -0.006 0.000 1.208 53 N CB 0.576 39.060 38.487 -0.005 0.000 1.471 53 N HN 0.535 nan 8.380 nan 0.000 0.548 54 T N -1.353 113.198 114.554 -0.005 0.000 2.729 54 T HA 0.143 4.494 4.350 0.001 0.000 0.296 54 T C 0.045 174.742 174.700 -0.005 0.000 0.928 54 T CA -0.843 61.256 62.100 -0.002 0.000 1.045 54 T CB 0.574 69.442 68.868 -0.000 0.000 0.902 54 T HN 0.094 nan 8.240 nan 0.000 0.500 55 N N 2.986 121.685 118.700 -0.003 0.000 2.415 55 N HA 0.455 5.195 4.740 0.001 0.000 0.246 55 N C 1.553 177.062 175.510 -0.001 0.000 1.078 55 N CA 1.114 54.160 53.050 -0.006 0.000 0.942 55 N CB 0.016 38.500 38.487 -0.005 0.000 1.140 55 N HN 0.976 nan 8.380 nan 0.000 0.501 56 G N 1.843 110.639 108.800 -0.007 0.000 2.826 56 G HA2 -0.324 3.637 3.960 0.001 0.000 0.235 56 G HA3 -0.324 3.637 3.960 0.001 0.000 0.235 56 G C 0.315 175.229 174.900 0.023 0.000 1.159 56 G CA 0.970 46.072 45.100 0.004 0.000 0.756 56 G HN 0.694 nan 8.290 nan 0.000 0.525 57 V N 3.435 123.363 119.914 0.022 0.000 2.583 57 V HA 0.680 4.800 4.120 0.001 0.000 0.287 57 V C 0.653 176.761 176.094 0.024 0.000 1.051 57 V CA -0.099 62.218 62.300 0.029 0.000 1.010 57 V CB 1.106 32.944 31.823 0.024 0.000 0.988 57 V HN 0.942 nan 8.190 nan 0.000 0.478 58 I N 3.910 124.499 120.570 0.032 0.000 3.322 58 I HA 0.629 4.800 4.170 0.001 0.000 0.313 58 I C -0.441 175.694 176.117 0.030 0.000 1.129 58 I CA -0.518 60.798 61.300 0.026 0.000 0.963 58 I CB 2.072 40.089 38.000 0.027 0.000 1.273 58 I HN 0.572 nan 8.210 nan 0.000 0.473 59 T N 0.597 115.166 114.554 0.025 0.000 2.937 59 T HA 0.276 4.626 4.350 0.001 0.000 0.283 59 T C 0.805 175.524 174.700 0.032 0.000 1.012 59 T CA -0.451 61.663 62.100 0.023 0.000 0.997 59 T CB 1.787 70.661 68.868 0.011 0.000 1.136 59 T HN 0.761 nan 8.240 nan 0.000 0.551 60 K N 0.394 120.810 120.400 0.027 0.000 2.147 60 K HA -0.098 4.222 4.320 0.001 0.000 0.205 60 K C 1.293 177.893 176.600 0.000 0.000 1.049 60 K CA 1.784 58.091 56.287 0.033 0.000 0.936 60 K CB 0.035 32.546 32.500 0.018 0.000 0.722 60 K HN 0.509 nan 8.250 nan 0.000 0.446 61 D N 0.351 120.741 120.400 -0.016 0.000 2.144 61 D HA -0.149 4.491 4.640 0.001 0.000 0.200 61 D C 1.639 177.938 176.300 -0.002 0.000 0.978 61 D CA 0.919 54.901 54.000 -0.030 0.000 0.833 61 D CB -0.053 40.731 40.800 -0.026 0.000 0.961 61 D HN 0.288 nan 8.370 nan 0.000 0.470 62 E N 1.304 121.511 120.200 0.012 0.000 2.012 62 E HA -0.150 4.200 4.350 0.001 0.000 0.197 62 E C 2.168 178.791 176.600 0.038 0.000 1.007 62 E CA 1.569 57.980 56.400 0.017 0.000 0.816 62 E CB -0.300 29.410 29.700 0.018 0.000 0.762 62 E HN 0.202 nan 8.360 nan 0.000 0.451 63 A N 0.777 123.637 122.820 0.067 0.000 1.873 63 A HA -0.297 4.023 4.320 0.001 0.000 0.218 63 A C 2.112 179.816 177.584 0.200 0.000 1.193 63 A CA 1.962 54.074 52.037 0.125 0.000 0.629 63 A CB -0.745 18.349 19.000 0.156 0.000 0.826 63 A HN 0.302 nan 8.150 nan 0.000 0.447 64 E N -0.765 119.527 120.200 0.154 0.000 2.267 64 E HA -0.203 4.147 4.350 0.001 0.000 0.197 64 E C 2.021 178.722 176.600 0.168 0.000 0.998 64 E CA 1.142 57.625 56.400 0.137 0.000 0.830 64 E CB -0.067 29.523 29.700 -0.183 0.000 0.751 64 E HN 0.624 nan 8.360 nan 0.000 0.491 65 K N 0.276 120.735 120.400 0.098 0.000 2.007 65 K HA -0.069 4.251 4.320 0.001 0.000 0.206 65 K C 2.212 178.864 176.600 0.086 0.000 1.047 65 K CA 0.617 56.945 56.287 0.069 0.000 0.937 65 K CB 0.034 32.550 32.500 0.027 0.000 0.718 65 K HN 0.106 nan 8.250 nan 0.000 0.438 66 L N 0.251 121.516 121.223 0.070 0.000 2.083 66 L HA -0.180 4.160 4.340 0.001 0.000 0.209 66 L C 2.352 179.324 176.870 0.170 0.000 1.083 66 L CA 0.917 55.765 54.840 0.013 0.000 0.752 66 L CB -0.430 41.514 42.059 -0.192 0.000 0.899 66 L HN 0.194 nan 8.230 nan 0.000 0.433 67 F N 1.744 121.774 119.950 0.133 0.000 2.043 67 F HA -0.293 4.234 4.527 0.000 0.000 0.297 67 F C 2.383 178.308 175.800 0.208 0.000 1.121 67 F CA 1.961 60.104 58.000 0.239 0.000 1.199 67 F CB -0.480 38.694 39.000 0.289 0.000 0.968 67 F HN 0.126 nan 8.300 nan 0.000 0.478 68 N N 0.563 119.342 118.700 0.133 0.000 2.061 68 N HA -0.283 4.458 4.740 0.001 0.000 0.193 68 N C 1.794 177.284 175.510 -0.033 0.000 1.030 68 N CA 1.916 54.958 53.050 -0.013 0.000 0.856 68 N CB -0.963 37.568 38.487 0.073 0.000 1.023 68 N HN 0.687 nan 8.380 nan 0.000 0.424 69 Q N 0.698 120.513 119.800 0.025 0.000 2.124 69 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 69 Q C 0.980 176.999 176.000 0.031 0.000 0.977 69 Q CA 1.653 57.471 55.803 0.026 0.000 0.850 69 Q CB -0.208 28.553 28.738 0.039 0.000 0.901 69 Q HN 0.127 nan 8.270 nan 0.000 0.429 70 D N 0.161 120.603 120.400 0.070 0.000 2.144 70 D HA -0.105 4.535 4.640 0.001 0.000 0.199 70 D C 1.966 178.304 176.300 0.063 0.000 0.984 70 D CA 1.325 55.386 54.000 0.101 0.000 0.834 70 D CB 0.020 40.980 40.800 0.267 0.000 0.955 70 D HN 0.210 nan 8.370 nan 0.000 0.465 71 V N 1.302 121.193 119.914 -0.037 0.000 2.453 71 V HA -0.163 3.957 4.120 0.001 0.000 0.247 71 V C 1.736 177.801 176.094 -0.048 0.000 1.048 71 V CA 1.345 63.600 62.300 -0.075 0.000 1.049 71 V CB -0.328 31.297 31.823 -0.329 0.000 0.672 71 V HN 0.064 nan 8.190 nan 0.000 0.457 72 D N 0.886 121.258 120.400 -0.047 0.000 2.149 72 D HA -0.163 4.478 4.640 0.001 0.000 0.198 72 D C 2.250 178.529 176.300 -0.035 0.000 0.990 72 D CA 1.681 55.661 54.000 -0.034 0.000 0.839 72 D CB -0.320 40.469 40.800 -0.020 0.000 0.948 72 D HN 0.444 nan 8.370 nan 0.000 0.460 73 A N 1.200 124.003 122.820 -0.028 0.000 1.883 73 A HA -0.106 4.214 4.320 0.001 0.000 0.217 73 A C 2.362 179.916 177.584 -0.050 0.000 1.186 73 A CA 2.515 54.531 52.037 -0.036 0.000 0.624 73 A CB -0.866 18.111 19.000 -0.039 0.000 0.822 73 A HN 0.247 nan 8.150 nan 0.000 0.444 74 A N -0.534 122.263 122.820 -0.038 0.000 1.865 74 A HA -0.076 4.244 4.320 0.001 0.000 0.217 74 A C 2.269 179.790 177.584 -0.105 0.000 1.191 74 A CA 2.134 54.146 52.037 -0.042 0.000 0.623 74 A CB -1.148 17.870 19.000 0.031 0.000 0.826 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 V N 0.236 120.073 119.914 -0.128 0.000 2.295 75 V HA -0.279 3.841 4.120 0.001 0.000 0.246 75 V C 2.683 178.679 176.094 -0.164 0.000 1.049 75 V CA 2.444 64.612 62.300 -0.220 0.000 1.024 75 V CB -0.931 30.800 31.823 -0.153 0.000 0.648 75 V HN 0.747 nan 8.190 nan 0.000 0.447 76 R N 0.790 121.236 120.500 -0.091 0.000 2.105 76 R HA -0.127 4.213 4.340 0.001 0.000 0.239 76 R C 2.236 178.498 176.300 -0.063 0.000 1.135 76 R CA 2.000 58.064 56.100 -0.060 0.000 0.967 76 R CB -0.844 29.433 30.300 -0.038 0.000 0.861 76 R HN 0.487 nan 8.270 nan 0.000 0.442 77 G N 0.875 109.632 108.800 -0.071 0.000 2.402 77 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 77 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 77 G C 1.462 176.317 174.900 -0.075 0.000 1.162 77 G CA 0.855 45.918 45.100 -0.061 0.000 0.777 77 G HN 0.260 nan 8.290 nan 0.000 0.539 78 I N 1.091 121.586 120.570 -0.125 0.000 2.039 78 I HA -0.239 3.931 4.170 0.001 0.000 0.233 78 I C 2.767 178.821 176.117 -0.104 0.000 1.040 78 I CA 1.641 62.847 61.300 -0.158 0.000 1.308 78 I CB -0.563 37.222 38.000 -0.358 0.000 1.035 78 I HN 0.205 nan 8.210 nan 0.000 0.392 79 L N -0.109 121.045 121.223 -0.115 0.000 2.187 79 L HA -0.144 4.197 4.340 0.001 0.000 0.213 79 L C 2.415 179.279 176.870 -0.010 0.000 1.100 79 L CA 1.621 56.448 54.840 -0.022 0.000 0.765 79 L CB -1.025 41.039 42.059 0.007 0.000 0.904 79 L HN 0.103 nan 8.230 nan 0.000 0.437 80 R N 0.912 121.396 120.500 -0.027 0.000 2.280 80 R HA -0.013 4.328 4.340 0.001 0.000 0.207 80 R C 0.665 176.959 176.300 -0.010 0.000 1.043 80 R CA 0.259 56.350 56.100 -0.015 0.000 1.006 80 R CB -0.162 30.125 30.300 -0.021 0.000 0.885 80 R HN 0.598 nan 8.270 nan 0.000 0.467 81 N N -0.598 118.094 118.700 -0.012 0.000 2.362 81 N HA 0.105 4.846 4.740 0.001 0.000 0.298 81 N C 0.281 175.796 175.510 0.009 0.000 1.048 81 N CA 0.376 53.424 53.050 -0.003 0.000 0.858 81 N CB 1.880 40.362 38.487 -0.007 0.000 1.218 81 N HN 0.079 nan 8.380 nan 0.000 0.488 82 A N 4.490 127.317 122.820 0.012 0.000 1.865 82 A HA -0.199 4.121 4.320 0.001 0.000 0.217 82 A C 1.834 179.432 177.584 0.024 0.000 1.191 82 A CA 1.699 53.747 52.037 0.018 0.000 0.623 82 A CB -0.297 18.712 19.000 0.014 0.000 0.826 82 A HN 0.782 nan 8.150 nan 0.000 0.444 83 K N -0.499 119.916 120.400 0.024 0.000 2.103 83 K HA 0.039 4.359 4.320 0.001 0.000 0.204 83 K C 1.698 178.321 176.600 0.039 0.000 1.052 83 K CA 0.799 57.104 56.287 0.031 0.000 0.945 83 K CB -0.415 32.105 32.500 0.033 0.000 0.722 83 K HN 0.294 nan 8.250 nan 0.000 0.443 84 L N 1.523 122.766 121.223 0.034 0.000 1.976 84 L HA -0.123 4.218 4.340 0.001 0.000 0.209 84 L C 2.093 179.015 176.870 0.087 0.000 1.071 84 L CA 1.717 56.581 54.840 0.041 0.000 0.746 84 L CB -1.050 41.008 42.059 -0.000 0.000 0.890 84 L HN 0.122 nan 8.230 nan 0.000 0.432 85 K N -0.337 120.110 120.400 0.080 0.000 2.049 85 K HA -0.232 4.088 4.320 0.001 0.000 0.219 85 K C 0.116 176.804 176.600 0.147 0.000 1.056 85 K CA 2.323 58.691 56.287 0.135 0.000 0.946 85 K CB -1.522 31.031 32.500 0.088 0.000 0.723 85 K HN 0.241 nan 8.250 nan 0.000 0.453 86 P HA -0.147 nan 4.420 nan 0.000 0.213 86 P C 1.655 178.999 177.300 0.073 0.000 1.170 86 P CA 1.424 64.564 63.100 0.066 0.000 0.902 86 P CB -0.091 31.635 31.700 0.044 0.000 0.789 87 V N -1.747 118.218 119.914 0.085 0.000 2.407 87 V HA -0.263 3.857 4.120 0.001 0.000 0.248 87 V C 2.383 178.560 176.094 0.138 0.000 1.055 87 V CA 1.683 64.036 62.300 0.089 0.000 1.049 87 V CB -1.687 30.180 31.823 0.073 0.000 0.662 87 V HN 0.023 nan 8.190 nan 0.000 0.455 88 Y N 2.095 122.415 120.300 0.034 0.000 2.097 88 Y HA -0.245 4.305 4.550 0.001 0.000 0.282 88 Y C 2.354 178.279 175.900 0.041 0.000 1.152 88 Y CA 1.904 60.028 58.100 0.039 0.000 1.136 88 Y CB -0.680 37.798 38.460 0.030 0.000 0.975 88 Y HN 0.321 nan 8.280 nan 0.000 0.498 89 D N -0.413 119.949 120.400 -0.063 0.000 2.103 89 D HA -0.251 4.390 4.640 0.001 0.000 0.190 89 D C 2.538 178.767 176.300 -0.119 0.000 0.997 89 D CA 2.142 56.045 54.000 -0.161 0.000 0.833 89 D CB -1.064 39.717 40.800 -0.031 0.000 0.961 89 D HN 0.451 nan 8.370 nan 0.000 0.447 90 S N 0.278 115.962 115.700 -0.027 0.000 2.407 90 S HA -0.192 4.278 4.470 0.001 0.000 0.235 90 S C 1.107 175.727 174.600 0.034 0.000 1.036 90 S CA 0.492 58.699 58.200 0.012 0.000 1.013 90 S CB -0.720 62.504 63.200 0.039 0.000 0.820 90 S HN 0.196 nan 8.310 nan 0.000 0.476 91 L N 3.062 124.294 121.223 0.016 0.000 2.467 91 L HA 0.228 4.568 4.340 0.001 0.000 0.270 91 L C 0.682 177.541 176.870 -0.017 0.000 1.205 91 L CA -0.475 54.389 54.840 0.041 0.000 0.828 91 L CB 0.154 42.248 42.059 0.058 0.000 1.101 91 L HN 0.441 nan 8.230 nan 0.000 0.479 92 D N 1.695 122.098 120.400 0.005 0.000 2.344 92 D HA 0.109 4.749 4.640 0.001 0.000 0.244 92 D C 0.815 177.096 176.300 -0.032 0.000 1.134 92 D CA -0.053 53.937 54.000 -0.017 0.000 0.930 92 D CB 1.487 42.279 40.800 -0.013 0.000 1.175 92 D HN 0.575 nan 8.370 nan 0.000 0.437 93 A N 1.787 124.587 122.820 -0.033 0.000 1.948 93 A HA -0.171 4.149 4.320 0.001 0.000 0.220 93 A C 2.295 179.870 177.584 -0.016 0.000 1.177 93 A CA 2.334 54.357 52.037 -0.024 0.000 0.636 93 A CB -0.966 18.023 19.000 -0.019 0.000 0.815 93 A HN 0.518 nan 8.150 nan 0.000 0.449 94 V N -0.645 119.250 119.914 -0.031 0.000 2.237 94 V HA -0.264 3.856 4.120 0.001 0.000 0.245 94 V C 2.447 178.515 176.094 -0.043 0.000 1.046 94 V CA 2.195 64.466 62.300 -0.047 0.000 1.007 94 V CB -1.007 30.780 31.823 -0.060 0.000 0.638 94 V HN 0.503 nan 8.190 nan 0.000 0.445 95 R N -0.398 120.086 120.500 -0.026 0.000 2.193 95 R HA -0.062 4.279 4.340 0.001 0.000 0.229 95 R C 2.563 178.967 176.300 0.174 0.000 1.110 95 R CA 1.061 57.213 56.100 0.086 0.000 0.988 95 R CB -0.256 30.065 30.300 0.035 0.000 0.871 95 R HN 0.514 nan 8.270 nan 0.000 0.458 96 R N -0.342 120.219 120.500 0.102 0.000 2.090 96 R HA -0.026 4.314 4.340 0.001 0.000 0.228 96 R C 2.290 178.664 176.300 0.123 0.000 1.110 96 R CA 1.141 57.341 56.100 0.168 0.000 0.973 96 R CB -0.283 30.095 30.300 0.129 0.000 0.869 96 R HN 0.177 nan 8.270 nan 0.000 0.440 97 A N 1.539 124.377 122.820 0.031 0.000 1.884 97 A HA -0.250 4.070 4.320 0.001 0.000 0.219 97 A C 2.385 179.924 177.584 -0.076 0.000 1.197 97 A CA 2.118 54.132 52.037 -0.038 0.000 0.637 97 A CB -0.836 18.105 19.000 -0.098 0.000 0.827 97 A HN 0.427 nan 8.150 nan 0.000 0.450 98 A N -0.634 122.110 122.820 -0.125 0.000 1.877 98 A HA -0.018 4.302 4.320 0.001 0.000 0.216 98 A C 2.141 179.657 177.584 -0.113 0.000 1.186 98 A CA 1.779 53.662 52.037 -0.256 0.000 0.620 98 A CB -0.707 17.864 19.000 -0.715 0.000 0.822 98 A HN 0.992 nan 8.150 nan 0.000 0.443 99 L N -0.155 121.125 121.223 0.095 0.000 2.127 99 L HA -0.133 4.207 4.340 0.001 0.000 0.211 99 L C 1.955 178.864 176.870 0.065 0.000 1.089 99 L CA 1.651 56.603 54.840 0.187 0.000 0.757 99 L CB -0.359 41.864 42.059 0.274 0.000 0.899 99 L HN 0.377 nan 8.230 nan 0.000 0.434 100 I N -0.248 120.350 120.570 0.046 0.000 2.277 100 I HA -0.208 3.963 4.170 0.001 0.000 0.243 100 I C 2.309 178.460 176.117 0.056 0.000 1.094 100 I CA 1.130 62.446 61.300 0.026 0.000 1.393 100 I CB -1.478 36.525 38.000 0.005 0.000 1.078 100 I HN 0.436 nan 8.210 nan 0.000 0.417 101 N N 1.581 120.285 118.700 0.007 0.000 2.184 101 N HA -0.218 4.523 4.740 0.001 0.000 0.190 101 N C 1.846 177.424 175.510 0.113 0.000 1.011 101 N CA 1.629 54.693 53.050 0.023 0.000 0.867 101 N CB -0.050 38.420 38.487 -0.028 0.000 0.993 101 N HN 0.324 nan 8.380 nan 0.000 0.433 102 M N -0.388 119.238 119.600 0.042 0.000 2.081 102 M HA -0.104 4.377 4.480 0.001 0.000 0.261 102 M C 2.242 178.542 176.300 0.001 0.000 1.075 102 M CA 1.000 56.281 55.300 -0.032 0.000 1.133 102 M CB -0.376 32.108 32.600 -0.193 0.000 1.330 102 M HN -0.096 nan 8.290 nan 0.000 0.414 103 V N 0.300 120.218 119.914 0.006 0.000 2.380 103 V HA -0.302 3.819 4.120 0.001 0.000 0.251 103 V C 2.154 178.285 176.094 0.062 0.000 1.063 103 V CA 2.003 64.310 62.300 0.012 0.000 1.055 103 V CB -0.881 30.940 31.823 -0.004 0.000 0.657 103 V HN 0.344 nan 8.190 nan 0.000 0.455 104 F N 0.683 120.617 119.950 -0.026 0.000 2.102 104 F HA -0.255 4.272 4.527 0.001 0.000 0.298 104 F C 2.693 178.510 175.800 0.028 0.000 1.105 104 F CA 2.441 60.441 58.000 0.000 0.000 1.239 104 F CB -0.222 38.789 39.000 0.019 0.000 0.991 104 F HN 0.221 nan 8.300 nan 0.000 0.474 105 Q N 0.279 120.234 119.800 0.259 0.000 2.049 105 Q HA -0.183 4.158 4.340 0.001 0.000 0.198 105 Q C 1.784 177.837 176.000 0.087 0.000 0.971 105 Q CA 2.077 57.994 55.803 0.191 0.000 0.833 105 Q CB -0.191 28.700 28.738 0.255 0.000 0.896 105 Q HN 0.596 nan 8.270 nan 0.000 0.434 106 M N -1.809 117.823 119.600 0.054 0.000 2.331 106 M HA 0.491 4.972 4.480 0.001 0.000 0.266 106 M C 0.530 176.834 176.300 0.006 0.000 1.055 106 M CA 0.287 55.608 55.300 0.034 0.000 1.048 106 M CB 1.534 34.160 32.600 0.043 0.000 1.460 106 M HN 0.150 nan 8.290 nan 0.000 0.519 107 G N 2.524 111.315 108.800 -0.016 0.000 2.663 107 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 107 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 107 G C 0.088 174.979 174.900 -0.015 0.000 1.246 107 G CA -0.036 45.047 45.100 -0.028 0.000 0.795 107 G HN 0.706 nan 8.290 nan 0.000 0.627 108 E N -0.428 119.758 120.200 -0.023 0.000 2.085 108 E HA -0.148 4.202 4.350 0.001 0.000 0.194 108 E C 2.181 178.784 176.600 0.004 0.000 0.994 108 E CA 2.131 58.521 56.400 -0.016 0.000 0.801 108 E CB -0.412 29.272 29.700 -0.027 0.000 0.743 108 E HN 0.510 nan 8.360 nan 0.000 0.453 109 T N 0.324 114.881 114.554 0.005 0.000 2.684 109 T HA -0.116 4.235 4.350 0.001 0.000 0.267 109 T C 1.735 176.455 174.700 0.034 0.000 1.036 109 T CA 1.691 63.800 62.100 0.014 0.000 1.148 109 T CB -0.834 68.037 68.868 0.006 0.000 0.863 109 T HN 0.508 nan 8.240 nan 0.000 0.436 110 G N 1.001 109.825 108.800 0.040 0.000 2.511 110 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 110 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 110 G C 1.711 176.717 174.900 0.177 0.000 1.218 110 G CA 1.179 46.324 45.100 0.076 0.000 0.788 110 G HN 0.430 nan 8.290 nan 0.000 0.560 111 V N 1.860 121.849 119.914 0.125 0.000 2.282 111 V HA -0.202 3.918 4.120 0.001 0.000 0.249 111 V C 3.352 179.543 176.094 0.163 0.000 1.057 111 V CA 2.157 64.514 62.300 0.095 0.000 1.032 111 V CB -1.049 30.737 31.823 -0.063 0.000 0.645 111 V HN 0.509 nan 8.190 nan 0.000 0.447 112 A N 0.338 123.214 122.820 0.093 0.000 2.131 112 A HA -0.074 4.246 4.320 0.001 0.000 0.220 112 A C 2.327 179.975 177.584 0.105 0.000 1.158 112 A CA 1.710 53.793 52.037 0.076 0.000 0.665 112 A CB -0.976 18.047 19.000 0.038 0.000 0.795 112 A HN 0.564 nan 8.150 nan 0.000 0.460 113 G N -0.501 108.381 108.800 0.136 0.000 2.404 113 G HA2 0.038 3.999 3.960 0.001 0.000 0.215 113 G HA3 0.038 3.999 3.960 0.001 0.000 0.215 113 G C 0.396 175.322 174.900 0.042 0.000 1.174 113 G CA 0.113 45.243 45.100 0.050 0.000 0.780 113 G HN 0.366 nan 8.290 nan 0.000 0.537 114 F N 1.887 121.822 119.950 -0.025 0.000 2.538 114 F HA 0.274 4.802 4.527 0.001 0.000 0.382 114 F C 1.771 177.566 175.800 -0.008 0.000 1.069 114 F CA 0.489 58.482 58.000 -0.012 0.000 1.138 114 F CB 0.717 39.702 39.000 -0.025 0.000 1.068 114 F HN 0.033 nan 8.300 nan 0.000 0.556 115 T N -1.952 112.678 114.554 0.128 0.000 3.044 115 T HA 0.104 4.454 4.350 0.001 0.000 0.260 115 T C 1.176 175.917 174.700 0.069 0.000 1.019 115 T CA 0.022 62.171 62.100 0.082 0.000 0.921 115 T CB -0.040 68.854 68.868 0.042 0.000 1.053 115 T HN 0.468 nan 8.240 nan 0.000 0.533 116 N N 1.183 119.937 118.700 0.090 0.000 2.622 116 N HA 0.130 4.871 4.740 0.001 0.000 0.213 116 N C 1.877 177.428 175.510 0.068 0.000 1.037 116 N CA 0.993 54.083 53.050 0.066 0.000 0.999 116 N CB 0.273 38.798 38.487 0.063 0.000 1.342 116 N HN 0.294 nan 8.380 nan 0.000 0.465 117 S N 1.924 117.692 115.700 0.113 0.000 2.383 117 S HA -0.115 4.355 4.470 0.001 0.000 0.229 117 S C 1.918 176.532 174.600 0.024 0.000 1.030 117 S CA 0.694 58.947 58.200 0.088 0.000 1.002 117 S CB -0.313 62.979 63.200 0.154 0.000 0.829 117 S HN 0.162 nan 8.310 nan 0.000 0.467 118 L N 2.553 123.799 121.223 0.038 0.000 1.933 118 L HA -0.192 4.148 4.340 0.001 0.000 0.220 118 L C 2.575 179.440 176.870 -0.009 0.000 1.078 118 L CA 2.234 57.074 54.840 -0.000 0.000 0.773 118 L CB -1.068 41.015 42.059 0.040 0.000 0.890 118 L HN 0.425 nan 8.230 nan 0.000 0.434 119 R N -1.147 119.357 120.500 0.007 0.000 2.170 119 R HA -0.207 4.133 4.340 0.001 0.000 0.242 119 R C 2.139 178.417 176.300 -0.037 0.000 1.145 119 R CA 1.961 58.056 56.100 -0.008 0.000 0.984 119 R CB -0.722 29.579 30.300 0.001 0.000 0.869 119 R HN 0.375 nan 8.270 nan 0.000 0.455 120 M N 0.081 119.661 119.600 -0.034 0.000 2.213 120 M HA -0.110 4.371 4.480 0.001 0.000 0.263 120 M C 1.295 177.521 176.300 -0.124 0.000 1.062 120 M CA 1.267 56.529 55.300 -0.064 0.000 1.105 120 M CB 0.034 32.615 32.600 -0.031 0.000 1.385 120 M HN 0.223 nan 8.290 nan 0.000 0.417 121 L N 0.207 121.378 121.223 -0.088 0.000 2.156 121 L HA -0.159 4.182 4.340 0.001 0.000 0.208 121 L C 2.319 179.140 176.870 -0.081 0.000 1.095 121 L CA 1.635 56.437 54.840 -0.064 0.000 0.770 121 L CB -1.042 41.017 42.059 -0.000 0.000 0.914 121 L HN 0.466 nan 8.230 nan 0.000 0.439 122 Q N -0.787 118.981 119.800 -0.053 0.000 2.387 122 Q HA -0.080 4.261 4.340 0.001 0.000 0.211 122 Q C 0.606 176.552 176.000 -0.089 0.000 0.952 122 Q CA 0.553 56.334 55.803 -0.036 0.000 0.957 122 Q CB 0.069 28.802 28.738 -0.008 0.000 1.002 122 Q HN 0.567 nan 8.270 nan 0.000 0.502 123 Q N 0.308 120.005 119.800 -0.173 0.000 2.113 123 Q HA 0.155 4.495 4.340 0.001 0.000 0.225 123 Q C -0.613 175.177 176.000 -0.350 0.000 0.786 123 Q CA -0.233 55.451 55.803 -0.198 0.000 0.989 123 Q CB 0.950 29.596 28.738 -0.153 0.000 1.174 123 Q HN 0.333 nan 8.270 nan 0.000 0.470 124 K N 1.219 121.257 120.400 -0.602 0.000 3.129 124 K HA -0.168 4.152 4.320 0.001 0.000 0.273 124 K C -0.561 175.305 176.600 -1.223 0.000 1.123 124 K CA 0.647 56.233 56.287 -1.167 0.000 0.800 124 K CB -1.190 30.948 32.500 -0.603 0.000 1.238 124 K HN 0.269 nan 8.250 nan 0.000 0.492 125 R N 0.123 120.103 120.500 -0.866 0.000 3.559 125 R HA 0.105 4.445 4.340 0.001 0.000 0.273 125 R C 0.723 176.827 176.300 -0.327 0.000 1.423 125 R CA -0.363 55.438 56.100 -0.499 0.000 1.581 125 R CB -0.203 29.944 30.300 -0.255 0.000 1.338 125 R HN 0.265 nan 8.270 nan 0.000 0.667 126 W N 1.420 122.715 121.300 -0.009 0.000 2.298 126 W HA -0.279 4.381 4.660 0.000 0.000 0.328 126 W C 1.189 177.726 176.519 0.032 0.000 1.259 126 W CA 1.338 58.688 57.345 0.008 0.000 1.251 126 W CB -0.293 29.192 29.460 0.043 0.000 1.161 126 W HN 0.377 nan 8.180 nan 0.000 0.466 127 D N -0.193 120.358 120.400 0.252 0.000 2.221 127 D HA -0.179 4.462 4.640 0.001 0.000 0.204 127 D C 1.679 178.043 176.300 0.105 0.000 0.982 127 D CA 1.510 55.608 54.000 0.163 0.000 0.857 127 D CB -0.521 40.348 40.800 0.116 0.000 0.934 127 D HN 0.308 nan 8.370 nan 0.000 0.475 128 E N 0.199 120.436 120.200 0.061 0.000 2.051 128 E HA -0.157 4.193 4.350 0.001 0.000 0.192 128 E C 2.166 178.799 176.600 0.054 0.000 0.991 128 E CA 1.072 57.490 56.400 0.030 0.000 0.799 128 E CB -0.078 29.609 29.700 -0.021 0.000 0.748 128 E HN 0.338 nan 8.360 nan 0.000 0.449 129 A N 1.073 123.937 122.820 0.073 0.000 1.970 129 A HA 0.041 4.361 4.320 0.001 0.000 0.216 129 A C 2.338 180.014 177.584 0.154 0.000 1.170 129 A CA 1.245 53.340 52.037 0.096 0.000 0.645 129 A CB -0.415 18.625 19.000 0.066 0.000 0.816 129 A HN 0.294 nan 8.150 nan 0.000 0.447 130 A N -0.622 122.310 122.820 0.187 0.000 1.958 130 A HA -0.125 4.196 4.320 0.001 0.000 0.221 130 A C 2.319 179.996 177.584 0.155 0.000 1.178 130 A CA 2.185 54.351 52.037 0.215 0.000 0.642 130 A CB -0.843 18.285 19.000 0.214 0.000 0.816 130 A HN 0.872 nan 8.150 nan 0.000 0.453 131 V N 0.032 120.007 119.914 0.102 0.000 2.685 131 V HA -0.060 4.061 4.120 0.001 0.000 0.244 131 V C 1.975 178.097 176.094 0.047 0.000 1.054 131 V CA 1.591 63.918 62.300 0.044 0.000 1.076 131 V CB -0.560 31.278 31.823 0.025 0.000 0.725 131 V HN 0.716 nan 8.190 nan 0.000 0.467 132 N N 0.049 118.796 118.700 0.078 0.000 2.519 132 N HA -0.097 4.643 4.740 0.001 0.000 0.186 132 N C 1.592 177.197 175.510 0.158 0.000 1.062 132 N CA 1.262 54.368 53.050 0.093 0.000 0.910 132 N CB -0.017 38.523 38.487 0.089 0.000 0.958 132 N HN 0.530 nan 8.380 nan 0.000 0.445 133 L N -0.012 121.330 121.223 0.199 0.000 2.307 133 L HA 0.112 4.452 4.340 0.001 0.000 0.211 133 L C 2.340 179.373 176.870 0.272 0.000 1.099 133 L CA 0.400 55.444 54.840 0.341 0.000 0.816 133 L CB -0.239 42.068 42.059 0.413 0.000 0.952 133 L HN 0.052 nan 8.230 nan 0.000 0.455 134 A N 1.057 123.892 122.820 0.024 0.000 2.172 134 A HA -0.155 4.165 4.320 0.001 0.000 0.216 134 A C 1.970 179.287 177.584 -0.445 0.000 1.154 134 A CA 1.210 52.982 52.037 -0.442 0.000 0.701 134 A CB -0.319 18.421 19.000 -0.434 0.000 0.789 134 A HN 0.520 nan 8.150 nan 0.000 0.465 135 K N 0.014 120.361 120.400 -0.088 0.000 2.353 135 K HA 0.185 4.505 4.320 0.001 0.000 0.195 135 K C 0.893 177.546 176.600 0.089 0.000 1.031 135 K CA 0.464 56.738 56.287 -0.023 0.000 1.079 135 K CB 0.055 32.555 32.500 -0.001 0.000 0.857 135 K HN 0.312 nan 8.250 nan 0.000 0.535 136 S N 1.427 117.256 115.700 0.215 0.000 3.004 136 S HA -0.029 4.441 4.470 0.001 0.000 0.258 136 S C 1.063 175.801 174.600 0.231 0.000 1.450 136 S CA -0.216 58.155 58.200 0.286 0.000 1.028 136 S CB 0.281 63.837 63.200 0.593 0.000 0.901 136 S HN 0.239 nan 8.310 nan 0.000 0.532 137 R N -1.459 119.187 120.500 0.244 0.000 2.279 137 R HA 0.095 4.436 4.340 0.001 0.000 0.195 137 R C 2.028 178.479 176.300 0.252 0.000 0.905 137 R CA 0.143 56.355 56.100 0.187 0.000 1.044 137 R CB -0.244 30.127 30.300 0.119 0.000 1.056 137 R HN 0.839 nan 8.270 nan 0.000 0.535 138 W N 0.869 122.272 121.300 0.172 0.000 2.354 138 W HA -0.294 4.366 4.660 0.001 0.000 0.315 138 W C 1.797 178.421 176.519 0.175 0.000 1.206 138 W CA 1.685 59.148 57.345 0.197 0.000 1.290 138 W CB -0.949 28.712 29.460 0.337 0.000 1.152 138 W HN 0.088 nan 8.180 nan 0.000 0.489 139 Y N 2.464 122.625 120.300 -0.232 0.000 2.241 139 Y HA -0.338 4.212 4.550 0.000 0.000 0.286 139 Y C 2.362 178.094 175.900 -0.281 0.000 1.166 139 Y CA 2.653 60.450 58.100 -0.505 0.000 1.203 139 Y CB -1.173 37.178 38.460 -0.181 0.000 0.977 139 Y HN 0.301 nan 8.280 nan 0.000 0.529 140 N N -0.633 118.121 118.700 0.091 0.000 2.135 140 N HA -0.175 4.565 4.740 0.001 0.000 0.186 140 N C 1.707 177.185 175.510 -0.054 0.000 1.027 140 N CA 1.715 54.803 53.050 0.063 0.000 0.849 140 N CB -0.438 38.114 38.487 0.109 0.000 1.002 140 N HN 0.490 nan 8.380 nan 0.000 0.425 141 Q N -0.886 118.888 119.800 -0.042 0.000 2.030 141 Q HA -0.037 4.303 4.340 0.001 0.000 0.204 141 Q C -0.010 175.911 176.000 -0.131 0.000 0.986 141 Q CA 1.715 57.490 55.803 -0.046 0.000 0.843 141 Q CB -0.046 28.711 28.738 0.032 0.000 0.904 141 Q HN 0.397 nan 8.270 nan 0.000 0.420 142 T N 0.024 114.419 114.554 -0.265 0.000 3.155 142 T HA 0.240 4.591 4.350 0.001 0.000 0.384 142 T C -2.399 171.999 174.700 -0.504 0.000 1.351 142 T CA -1.385 60.531 62.100 -0.306 0.000 1.198 142 T CB 1.452 70.183 68.868 -0.229 0.000 1.106 142 T HN -0.065 nan 8.240 nan 0.000 0.564 143 P HA -0.120 nan 4.420 nan 0.000 0.213 143 P C 1.614 178.604 177.300 -0.518 0.000 1.170 143 P CA 1.096 63.840 63.100 -0.594 0.000 0.898 143 P CB 0.183 31.684 31.700 -0.332 0.000 0.787 144 N N -0.278 118.228 118.700 -0.322 0.000 2.007 144 N HA -0.203 4.537 4.740 0.001 0.000 0.197 144 N C 1.869 177.215 175.510 -0.273 0.000 1.050 144 N CA 1.499 54.397 53.050 -0.254 0.000 0.856 144 N CB -1.072 37.303 38.487 -0.186 0.000 1.050 144 N HN 0.137 nan 8.380 nan 0.000 0.423 145 R N 1.226 121.580 120.500 -0.244 0.000 2.115 145 R HA -0.129 4.211 4.340 0.001 0.000 0.239 145 R C 2.153 178.322 176.300 -0.218 0.000 1.133 145 R CA 2.214 58.205 56.100 -0.182 0.000 0.935 145 R CB -0.764 29.483 30.300 -0.088 0.000 0.853 145 R HN 0.192 nan 8.270 nan 0.000 0.433 146 A N 1.073 123.634 122.820 -0.431 0.000 1.940 146 A HA -0.261 4.059 4.320 0.001 0.000 0.221 146 A C 2.094 179.530 177.584 -0.246 0.000 1.190 146 A CA 2.167 53.846 52.037 -0.597 0.000 0.647 146 A CB -0.621 17.671 19.000 -1.181 0.000 0.821 146 A HN 0.525 nan 8.150 nan 0.000 0.457 147 K N -0.922 119.323 120.400 -0.257 0.000 2.026 147 K HA -0.126 4.195 4.320 0.001 0.000 0.208 147 K C 2.332 178.890 176.600 -0.071 0.000 1.048 147 K CA 1.379 57.622 56.287 -0.074 0.000 0.929 147 K CB -0.250 32.190 32.500 -0.100 0.000 0.713 147 K HN 0.451 nan 8.250 nan 0.000 0.439 148 R N 0.685 121.090 120.500 -0.158 0.000 2.083 148 R HA -0.113 4.227 4.340 0.001 0.000 0.237 148 R C 2.444 178.717 176.300 -0.044 0.000 1.137 148 R CA 1.264 57.236 56.100 -0.213 0.000 0.951 148 R CB -0.589 29.404 30.300 -0.513 0.000 0.851 148 R HN -0.004 nan 8.270 nan 0.000 0.434 149 V N 1.458 121.378 119.914 0.009 0.000 2.237 149 V HA -0.261 3.859 4.120 0.001 0.000 0.245 149 V C 2.291 178.313 176.094 -0.120 0.000 1.046 149 V CA 1.897 64.177 62.300 -0.034 0.000 1.007 149 V CB -0.351 31.528 31.823 0.094 0.000 0.638 149 V HN 0.260 nan 8.190 nan 0.000 0.445 150 I N -0.477 120.143 120.570 0.083 0.000 2.151 150 I HA -0.303 3.867 4.170 0.001 0.000 0.243 150 I C 2.556 178.772 176.117 0.166 0.000 1.080 150 I CA 2.082 63.514 61.300 0.221 0.000 1.339 150 I CB -0.733 37.434 38.000 0.278 0.000 1.039 150 I HN 0.313 nan 8.210 nan 0.000 0.409 151 T N 0.116 114.719 114.554 0.082 0.000 2.607 151 T HA -0.216 4.134 4.350 0.001 0.000 0.267 151 T C 1.864 176.590 174.700 0.043 0.000 1.049 151 T CA 2.313 64.450 62.100 0.061 0.000 1.162 151 T CB -0.430 68.447 68.868 0.015 0.000 0.863 151 T HN 0.409 nan 8.240 nan 0.000 0.424 152 T N 1.565 116.116 114.554 -0.006 0.000 2.802 152 T HA -0.109 4.241 4.350 0.001 0.000 0.269 152 T C 1.474 176.141 174.700 -0.054 0.000 1.062 152 T CA 0.928 62.995 62.100 -0.054 0.000 1.133 152 T CB -0.383 68.418 68.868 -0.112 0.000 0.852 152 T HN 0.215 nan 8.240 nan 0.000 0.485 153 F N 1.996 121.910 119.950 -0.059 0.000 2.187 153 F HA 0.090 4.618 4.527 0.000 0.000 0.295 153 F C 2.411 178.073 175.800 -0.230 0.000 1.091 153 F CA 0.445 58.361 58.000 -0.141 0.000 1.308 153 F CB -0.509 38.505 39.000 0.024 0.000 1.030 153 F HN 0.212 nan 8.300 nan 0.000 0.487 154 R N -0.458 120.146 120.500 0.172 0.000 2.080 154 R HA -0.039 4.301 4.340 0.001 0.000 0.222 154 R C 1.999 178.312 176.300 0.022 0.000 1.107 154 R CA 1.698 57.906 56.100 0.179 0.000 0.980 154 R CB -1.669 28.761 30.300 0.217 0.000 0.879 154 R HN 0.263 nan 8.270 nan 0.000 0.439 155 T N -2.140 112.418 114.554 0.007 0.000 2.759 155 T HA -0.012 4.338 4.350 0.001 0.000 0.269 155 T C 1.936 176.591 174.700 -0.074 0.000 1.042 155 T CA 1.371 63.463 62.100 -0.012 0.000 1.140 155 T CB -0.720 68.148 68.868 0.001 0.000 0.864 155 T HN 0.591 nan 8.240 nan 0.000 0.455 156 G N 1.132 109.830 108.800 -0.170 0.000 2.328 156 G HA2 -0.301 3.659 3.960 0.001 0.000 0.256 156 G HA3 -0.301 3.659 3.960 0.001 0.000 0.256 156 G C 0.478 175.320 174.900 -0.098 0.000 1.014 156 G CA 1.216 46.195 45.100 -0.201 0.000 0.620 156 G HN 1.295 nan 8.290 nan 0.000 0.530 157 T N -1.111 113.410 114.554 -0.055 0.000 2.949 157 T HA 0.700 5.050 4.350 0.001 0.000 0.287 157 T C 0.540 175.234 174.700 -0.010 0.000 1.034 157 T CA -0.160 61.924 62.100 -0.026 0.000 1.018 157 T CB 1.727 70.590 68.868 -0.008 0.000 1.135 157 T HN 1.348 nan 8.240 nan 0.000 0.532 158 L N -0.255 120.974 121.223 0.010 0.000 2.960 158 L HA 0.576 4.917 4.340 0.001 0.000 0.274 158 L C -0.402 176.524 176.870 0.094 0.000 1.327 158 L CA -0.735 54.145 54.840 0.066 0.000 0.860 158 L CB -0.222 41.866 42.059 0.048 0.000 1.239 158 L HN 0.560 nan 8.230 nan 0.000 0.551 159 D N 1.283 121.715 120.400 0.053 0.000 2.310 159 D HA -0.069 4.572 4.640 0.001 0.000 0.212 159 D C 2.296 178.619 176.300 0.038 0.000 0.965 159 D CA 1.070 55.094 54.000 0.040 0.000 0.879 159 D CB 0.336 41.147 40.800 0.018 0.000 0.921 159 D HN 0.625 nan 8.370 nan 0.000 0.510 160 A N 0.068 122.908 122.820 0.035 0.000 2.032 160 A HA -0.228 4.092 4.320 0.001 0.000 0.221 160 A C 1.331 178.820 177.584 -0.159 0.000 1.165 160 A CA 1.267 53.263 52.037 -0.068 0.000 0.645 160 A CB -0.677 18.262 19.000 -0.102 0.000 0.807 160 A HN 0.358 nan 8.150 nan 0.000 0.453 161 Y N -1.338 118.933 120.300 -0.048 0.000 2.524 161 Y HA 0.248 4.798 4.550 0.001 0.000 0.270 161 Y C 0.843 176.719 175.900 -0.041 0.000 1.094 161 Y CA -0.037 58.033 58.100 -0.050 0.000 1.276 161 Y CB 0.186 38.612 38.460 -0.058 0.000 1.130 161 Y HN 0.026 nan 8.280 nan 0.000 0.536 162 K N 2.185 122.656 120.400 0.117 0.000 2.447 162 K HA -0.071 4.250 4.320 0.001 0.000 0.281 162 K C -0.061 176.554 176.600 0.025 0.000 1.031 162 K CA 0.490 56.812 56.287 0.057 0.000 1.019 162 K CB -0.213 32.310 32.500 0.039 0.000 0.918 162 K HN 0.249 nan 8.250 nan 0.000 0.476 163 N N 4.548 123.258 118.700 0.017 0.000 2.467 163 N HA -0.244 4.496 4.740 0.001 0.000 0.294 163 N C -1.039 174.463 175.510 -0.013 0.000 1.361 163 N CA -0.048 53.003 53.050 0.001 0.000 0.665 163 N CB -0.400 38.086 38.487 -0.003 0.000 0.939 163 N HN 0.358 nan 8.380 nan 0.000 0.520 164 L N 0.000 121.213 121.223 -0.017 0.000 2.949 164 L HA 0.000 4.340 4.340 0.001 0.000 0.249 164 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 164 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502