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 3l1n_1_A DATA FIRST_RESID 6 DATA SEQUENCE EATKVQRDIS AFKKVXQNIS LAVNKFNVDI ERYVGGDASH LLADGNVLIK DATA SEQUENCE ATLDGVQSLQ NEPPLSSXEA LALVGPVQDL SNQIXLAIQN LIDKKEPLVQ DATA SEQUENCE AGFGGKVENN LRQQEEAAQK LSELVSTKVP HELADISRQL SDGIAAGIKK DATA SEQUENCE GIDAF 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.598 176.600 -0.004 0.000 1.382 6 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 6 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 7 A N 0.581 123.398 122.820 -0.004 0.000 2.448 7 A HA 0.362 4.682 4.320 0.000 0.000 0.239 7 A C 0.231 177.812 177.584 -0.005 0.000 1.080 7 A CA 0.254 52.288 52.037 -0.004 0.000 0.779 7 A CB -0.251 18.746 19.000 -0.005 0.000 1.026 7 A HN 0.396 nan 8.150 nan 0.000 0.499 8 T N 2.541 117.092 114.554 -0.005 0.000 2.891 8 T HA 0.110 4.460 4.350 0.000 0.000 0.296 8 T C 0.382 175.079 174.700 -0.006 0.000 1.025 8 T CA 0.882 62.978 62.100 -0.006 0.000 1.149 8 T CB -0.185 68.679 68.868 -0.006 0.000 1.007 8 T HN 0.581 nan 8.240 nan 0.000 0.528 9 K N 1.557 121.954 120.400 -0.005 0.000 2.245 9 K HA 0.539 4.859 4.320 0.000 0.000 0.234 9 K C -0.232 176.366 176.600 -0.004 0.000 1.021 9 K CA -1.048 55.237 56.287 -0.004 0.000 0.898 9 K CB 1.251 33.749 32.500 -0.003 0.000 1.163 9 K HN 0.249 nan 8.250 nan 0.000 0.459 10 V N 2.325 122.237 119.914 -0.003 0.000 2.720 10 V HA -0.104 4.016 4.120 0.000 0.000 0.307 10 V C 0.620 176.714 176.094 0.000 0.000 1.071 10 V CA 0.332 62.632 62.300 -0.001 0.000 1.199 10 V CB 0.489 32.312 31.823 -0.000 0.000 0.900 10 V HN 0.683 nan 8.190 nan 0.000 0.494 11 Q N 4.335 124.135 119.800 0.000 0.000 2.283 11 Q HA -0.025 4.315 4.340 0.000 0.000 0.301 11 Q C 0.561 176.565 176.000 0.007 0.000 1.063 11 Q CA 0.082 55.886 55.803 0.001 0.000 0.952 11 Q CB 0.328 29.066 28.738 0.001 0.000 1.166 11 Q HN 0.675 nan 8.270 nan 0.000 0.381 12 R N 3.241 123.745 120.500 0.007 0.000 2.522 12 R HA -0.076 4.264 4.340 0.000 0.000 0.284 12 R C -0.606 175.712 176.300 0.029 0.000 1.032 12 R CA -0.223 55.888 56.100 0.018 0.000 1.049 12 R CB 0.462 30.771 30.300 0.015 0.000 0.956 12 R HN 0.574 nan 8.270 nan 0.000 0.422 13 D N 5.776 126.201 120.400 0.041 0.000 2.359 13 D HA -0.000 4.640 4.640 0.000 0.000 0.250 13 D C 0.822 177.179 176.300 0.096 0.000 1.264 13 D CA -0.237 53.795 54.000 0.053 0.000 0.911 13 D CB 0.290 41.115 40.800 0.042 0.000 1.056 13 D HN 0.612 nan 8.370 nan 0.000 0.499 14 I N 0.863 121.498 120.570 0.107 0.000 3.891 14 I HA 0.097 4.267 4.170 0.000 0.000 0.331 14 I C 1.492 177.748 176.117 0.231 0.000 1.406 14 I CA -0.402 61.024 61.300 0.211 0.000 1.139 14 I CB -0.045 38.007 38.000 0.087 0.000 1.056 14 I HN 0.137 nan 8.210 nan 0.000 0.399 15 S N 1.861 117.639 115.700 0.130 0.000 2.400 15 S HA -0.179 4.291 4.470 0.000 0.000 0.232 15 S C 2.174 176.819 174.600 0.076 0.000 1.025 15 S CA 1.048 59.301 58.200 0.088 0.000 0.993 15 S CB -0.462 62.767 63.200 0.048 0.000 0.808 15 S HN 0.611 nan 8.310 nan 0.000 0.478 16 A N 1.158 124.005 122.820 0.046 0.000 1.908 16 A HA 0.076 4.396 4.320 0.000 0.000 0.218 16 A C 1.894 179.414 177.584 -0.107 0.000 1.181 16 A CA 1.455 53.446 52.037 -0.076 0.000 0.627 16 A CB -1.081 17.805 19.000 -0.191 0.000 0.818 16 A HN 0.559 nan 8.150 nan 0.000 0.445 17 F N 0.180 120.129 119.950 -0.001 0.000 2.146 17 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 17 F C 2.359 178.159 175.800 -0.000 0.000 1.096 17 F CA 1.804 59.804 58.000 -0.001 0.000 1.275 17 F CB -0.207 38.793 39.000 -0.001 0.000 1.008 17 F HN 0.101 nan 8.300 nan 0.000 0.480 18 K N 0.380 120.898 120.400 0.196 0.000 2.097 18 K HA -0.169 4.151 4.320 0.000 0.000 0.206 18 K C 1.948 178.585 176.600 0.063 0.000 1.049 18 K CA 1.356 57.707 56.287 0.107 0.000 0.933 18 K CB -0.218 32.331 32.500 0.081 0.000 0.717 18 K HN 0.234 nan 8.250 nan 0.000 0.442 19 K N 0.767 121.193 120.400 0.043 0.000 2.057 19 K HA -0.047 4.273 4.320 0.000 0.000 0.206 19 K C 1.165 177.770 176.600 0.008 0.000 1.050 19 K CA 0.629 56.926 56.287 0.016 0.000 0.935 19 K CB -0.112 32.387 32.500 -0.001 0.000 0.715 19 K HN -0.089 nan 8.250 nan 0.000 0.439 23 N N 0.658 119.367 118.700 0.014 0.000 2.084 23 N HA 0.003 4.743 4.740 0.000 0.000 0.190 23 N C 1.609 177.126 175.510 0.011 0.000 1.030 23 N CA 2.136 55.192 53.050 0.010 0.000 0.849 23 N CB -0.151 38.337 38.487 0.001 0.000 1.012 23 N HN 0.459 nan 8.380 nan 0.000 0.423 24 I N -0.500 120.076 120.570 0.010 0.000 2.226 24 I HA -0.229 3.941 4.170 0.000 0.000 0.245 24 I C 2.416 178.544 176.117 0.018 0.000 1.100 24 I CA 0.976 62.282 61.300 0.009 0.000 1.374 24 I CB -0.514 37.490 38.000 0.007 0.000 1.057 24 I HN 0.201 nan 8.210 nan 0.000 0.413 25 S N 1.182 116.896 115.700 0.023 0.000 2.359 25 S HA -0.171 4.299 4.470 0.000 0.000 0.224 25 S C 2.096 176.717 174.600 0.034 0.000 1.035 25 S CA 1.429 59.646 58.200 0.028 0.000 1.018 25 S CB -0.332 62.884 63.200 0.027 0.000 0.876 25 S HN 0.332 nan 8.310 nan 0.000 0.448 26 L N 0.875 122.116 121.223 0.030 0.000 2.046 26 L HA -0.069 4.271 4.340 0.000 0.000 0.208 26 L C 2.955 179.850 176.870 0.043 0.000 1.077 26 L CA 1.238 56.098 54.840 0.033 0.000 0.747 26 L CB -0.668 41.406 42.059 0.026 0.000 0.896 26 L HN 0.444 nan 8.230 nan 0.000 0.432 27 A N -0.526 122.317 122.820 0.039 0.000 1.898 27 A HA -0.131 4.189 4.320 0.000 0.000 0.216 27 A C 2.305 179.936 177.584 0.078 0.000 1.181 27 A CA 1.584 53.649 52.037 0.047 0.000 0.620 27 A CB -0.724 18.290 19.000 0.023 0.000 0.819 27 A HN 0.193 nan 8.150 nan 0.000 0.442 28 V N 0.811 120.765 119.914 0.068 0.000 2.343 28 V HA -0.264 3.856 4.120 0.000 0.000 0.247 28 V C 2.429 178.610 176.094 0.144 0.000 1.051 28 V CA 2.334 64.696 62.300 0.104 0.000 1.036 28 V CB -1.116 30.747 31.823 0.065 0.000 0.654 28 V HN 0.778 nan 8.190 nan 0.000 0.451 29 N N 0.344 119.099 118.700 0.091 0.000 2.120 29 N HA -0.209 4.531 4.740 0.000 0.000 0.188 29 N C 1.926 177.480 175.510 0.072 0.000 1.024 29 N CA 1.404 54.498 53.050 0.072 0.000 0.852 29 N CB -0.225 38.291 38.487 0.048 0.000 1.003 29 N HN 0.185 nan 8.380 nan 0.000 0.424 30 K N -0.229 120.220 120.400 0.082 0.000 2.063 30 K HA -0.167 4.153 4.320 0.000 0.000 0.208 30 K C 1.926 178.581 176.600 0.091 0.000 1.048 30 K CA 1.052 57.385 56.287 0.077 0.000 0.928 30 K CB -0.624 31.924 32.500 0.080 0.000 0.713 30 K HN 0.301 nan 8.250 nan 0.000 0.442 31 F N 2.012 121.963 119.950 0.002 0.000 2.102 31 F HA -0.195 4.333 4.527 0.000 0.000 0.298 31 F C 1.794 177.593 175.800 -0.002 0.000 1.105 31 F CA 1.936 59.928 58.000 -0.012 0.000 1.239 31 F CB -0.523 38.461 39.000 -0.026 0.000 0.991 31 F HN 0.170 nan 8.300 nan 0.000 0.474 32 N N -0.313 118.365 118.700 -0.037 0.000 2.104 32 N HA -0.196 4.544 4.740 0.000 0.000 0.190 32 N C 1.861 177.280 175.510 -0.151 0.000 1.024 32 N CA 1.544 54.520 53.050 -0.122 0.000 0.853 32 N CB -0.242 38.260 38.487 0.025 0.000 1.008 32 N HN 0.156 nan 8.380 nan 0.000 0.424 33 V N 1.478 121.346 119.914 -0.077 0.000 2.287 33 V HA -0.247 3.873 4.120 0.000 0.000 0.248 33 V C 1.527 177.578 176.094 -0.072 0.000 1.053 33 V CA 1.765 64.035 62.300 -0.050 0.000 1.027 33 V CB -0.437 31.380 31.823 -0.010 0.000 0.646 33 V HN 0.317 nan 8.190 nan 0.000 0.447 34 D N -0.589 119.747 120.400 -0.108 0.000 2.103 34 D HA -0.100 4.540 4.640 0.000 0.000 0.199 34 D C 1.932 178.147 176.300 -0.143 0.000 0.978 34 D CA 1.085 55.047 54.000 -0.063 0.000 0.829 34 D CB -0.227 40.563 40.800 -0.017 0.000 0.981 34 D HN 0.410 nan 8.370 nan 0.000 0.464 35 I N 1.478 121.784 120.570 -0.440 0.000 2.315 35 I HA -0.190 3.980 4.170 0.000 0.000 0.248 35 I C 1.802 177.842 176.117 -0.128 0.000 1.117 35 I CA 1.385 62.435 61.300 -0.417 0.000 1.404 35 I CB -0.122 37.358 38.000 -0.867 0.000 1.071 35 I HN -0.050 nan 8.210 nan 0.000 0.419 36 E N -0.159 119.966 120.200 -0.125 0.000 2.204 36 E HA -0.175 4.175 4.350 0.000 0.000 0.194 36 E C 2.004 178.603 176.600 -0.002 0.000 0.989 36 E CA 0.724 57.098 56.400 -0.043 0.000 0.824 36 E CB -0.060 29.615 29.700 -0.042 0.000 0.756 36 E HN 0.482 nan 8.360 nan 0.000 0.477 37 R N -0.325 120.183 120.500 0.014 0.000 2.300 37 R HA 0.034 4.374 4.340 0.000 0.000 0.199 37 R C 0.102 176.451 176.300 0.083 0.000 0.920 37 R CA -0.197 55.923 56.100 0.035 0.000 1.046 37 R CB 0.162 30.479 30.300 0.028 0.000 0.984 37 R HN 0.092 nan 8.270 nan 0.000 0.493 38 Y N 0.573 120.867 120.300 -0.009 0.000 2.465 38 Y HA -0.006 4.544 4.550 -0.000 0.000 0.331 38 Y C 0.964 176.869 175.900 0.009 0.000 1.102 38 Y CA -0.187 57.929 58.100 0.025 0.000 1.358 38 Y CB 0.810 39.271 38.460 0.002 0.000 1.213 38 Y HN -0.287 nan 8.280 nan 0.000 0.525 39 V N 4.851 124.421 119.914 -0.573 0.000 2.788 39 V HA 0.459 4.579 4.120 0.000 0.000 0.241 39 V C 0.960 176.633 176.094 -0.701 0.000 1.083 39 V CA 0.866 62.888 62.300 -0.464 0.000 1.103 39 V CB -0.104 31.573 31.823 -0.243 0.000 0.800 39 V HN 1.041 nan 8.190 nan 0.000 0.476 40 G N -2.064 106.113 108.800 -1.037 0.000 2.313 40 G HA2 0.561 4.521 3.960 0.000 0.000 0.296 40 G HA3 0.561 4.521 3.960 0.000 0.000 0.296 40 G C -0.159 174.578 174.900 -0.270 0.000 1.356 40 G CA 0.145 44.872 45.100 -0.622 0.000 0.833 40 G HN 1.140 nan 8.290 nan 0.000 0.552 41 G N -0.463 108.347 108.800 0.017 0.000 2.632 41 G HA2 0.192 4.152 3.960 0.000 0.000 0.224 41 G HA3 0.192 4.152 3.960 0.000 0.000 0.224 41 G C -0.086 174.974 174.900 0.266 0.000 1.341 41 G CA 0.791 45.958 45.100 0.112 0.000 0.880 41 G HN 1.679 nan 8.290 nan 0.000 0.566 42 D N 0.596 121.118 120.400 0.204 0.000 2.493 42 D HA 0.490 5.130 4.640 0.000 0.000 0.240 42 D C 1.010 177.495 176.300 0.310 0.000 1.142 42 D CA 1.271 55.392 54.000 0.203 0.000 0.872 42 D CB 0.568 41.449 40.800 0.135 0.000 1.173 42 D HN 1.193 nan 8.370 nan 0.000 0.467 43 A N 2.795 125.716 122.820 0.168 0.000 2.535 43 A HA 0.153 4.473 4.320 0.000 0.000 0.273 43 A C 1.848 179.396 177.584 -0.061 0.000 1.267 43 A CA -0.322 51.690 52.037 -0.042 0.000 0.940 43 A CB 0.144 18.971 19.000 -0.288 0.000 1.101 43 A HN 0.513 nan 8.150 nan 0.000 0.521 44 S N 0.865 116.624 115.700 0.098 0.000 2.387 44 S HA -0.214 4.256 4.470 0.000 0.000 0.230 44 S C 2.005 176.646 174.600 0.069 0.000 1.035 44 S CA 1.791 60.033 58.200 0.070 0.000 1.014 44 S CB -0.556 62.700 63.200 0.093 0.000 0.836 44 S HN 0.948 nan 8.310 nan 0.000 0.466 45 H N 1.120 120.194 119.070 0.006 0.000 2.457 45 H HA 0.110 4.666 4.556 -0.000 0.000 0.294 45 H C 1.894 177.234 175.328 0.020 0.000 1.064 45 H CA 0.946 57.002 56.048 0.014 0.000 1.330 45 H CB -0.814 28.960 29.762 0.020 0.000 1.395 45 H HN 0.367 nan 8.280 nan 0.000 0.541 46 L N 0.223 121.097 121.223 -0.582 0.000 2.072 46 L HA -0.108 4.232 4.340 0.000 0.000 0.205 46 L C 2.783 179.614 176.870 -0.066 0.000 1.079 46 L CA 0.316 54.968 54.840 -0.314 0.000 0.752 46 L CB -0.278 41.513 42.059 -0.446 0.000 0.906 46 L HN 0.178 nan 8.230 nan 0.000 0.436 47 L N -0.017 121.149 121.223 -0.095 0.000 2.046 47 L HA -0.172 4.168 4.340 0.000 0.000 0.208 47 L C 2.889 179.745 176.870 -0.023 0.000 1.077 47 L CA 1.965 56.774 54.840 -0.051 0.000 0.747 47 L CB -1.486 40.546 42.059 -0.045 0.000 0.896 47 L HN 0.241 nan 8.230 nan 0.000 0.432 48 A N -0.144 122.675 122.820 -0.001 0.000 1.908 48 A HA -0.227 4.093 4.320 0.000 0.000 0.218 48 A C 1.952 179.553 177.584 0.028 0.000 1.181 48 A CA 1.869 53.917 52.037 0.019 0.000 0.627 48 A CB -0.502 18.524 19.000 0.045 0.000 0.818 48 A HN 0.370 nan 8.150 nan 0.000 0.445 49 D N -0.275 120.159 120.400 0.056 0.000 2.123 49 D HA -0.104 4.536 4.640 0.000 0.000 0.196 49 D C 2.072 178.390 176.300 0.030 0.000 0.992 49 D CA 1.523 55.582 54.000 0.098 0.000 0.833 49 D CB -0.775 40.171 40.800 0.243 0.000 0.954 49 D HN 0.445 nan 8.370 nan 0.000 0.455 50 G N 0.933 109.714 108.800 -0.032 0.000 2.418 50 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 50 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 50 G C 1.635 176.482 174.900 -0.087 0.000 1.158 50 G CA 0.555 45.571 45.100 -0.140 0.000 0.771 50 G HN 0.175 nan 8.290 nan 0.000 0.545 51 N N 0.479 119.150 118.700 -0.048 0.000 2.120 51 N HA -0.102 4.638 4.740 0.000 0.000 0.188 51 N C 2.328 177.822 175.510 -0.026 0.000 1.024 51 N CA 1.129 54.158 53.050 -0.034 0.000 0.852 51 N CB -0.604 37.871 38.487 -0.020 0.000 1.003 51 N HN 0.193 nan 8.380 nan 0.000 0.424 52 V N 1.422 121.328 119.914 -0.013 0.000 2.343 52 V HA -0.177 3.943 4.120 0.000 0.000 0.247 52 V C 2.340 178.425 176.094 -0.015 0.000 1.051 52 V CA 1.061 63.358 62.300 -0.004 0.000 1.036 52 V CB -0.499 31.333 31.823 0.015 0.000 0.654 52 V HN 0.194 nan 8.190 nan 0.000 0.451 53 L N 0.120 121.325 121.223 -0.031 0.000 2.056 53 L HA -0.106 4.234 4.340 0.000 0.000 0.207 53 L C 2.181 179.021 176.870 -0.050 0.000 1.078 53 L CA 1.858 56.670 54.840 -0.046 0.000 0.749 53 L CB -0.652 41.354 42.059 -0.088 0.000 0.901 53 L HN 0.357 nan 8.230 nan 0.000 0.433 54 I N -0.848 119.687 120.570 -0.058 0.000 2.163 54 I HA -0.330 3.840 4.170 0.000 0.000 0.243 54 I C 2.539 178.635 176.117 -0.035 0.000 1.085 54 I CA 1.659 62.929 61.300 -0.049 0.000 1.347 54 I CB -0.357 37.613 38.000 -0.051 0.000 1.044 54 I HN 0.320 nan 8.210 nan 0.000 0.408 55 K N 1.256 121.639 120.400 -0.029 0.000 2.097 55 K HA -0.176 4.144 4.320 0.000 0.000 0.206 55 K C 2.064 178.652 176.600 -0.021 0.000 1.049 55 K CA 1.521 57.795 56.287 -0.022 0.000 0.933 55 K CB -0.218 32.272 32.500 -0.016 0.000 0.717 55 K HN 0.507 nan 8.250 nan 0.000 0.442 56 A N 0.622 123.431 122.820 -0.019 0.000 1.902 56 A HA -0.129 4.191 4.320 0.000 0.000 0.217 56 A C 2.222 179.793 177.584 -0.021 0.000 1.181 56 A CA 2.208 54.235 52.037 -0.017 0.000 0.623 56 A CB -0.911 18.082 19.000 -0.011 0.000 0.818 56 A HN 0.425 nan 8.150 nan 0.000 0.443 57 T N 0.527 115.067 114.554 -0.024 0.000 2.674 57 T HA -0.084 4.266 4.350 0.000 0.000 0.265 57 T C 1.827 176.511 174.700 -0.025 0.000 1.039 57 T CA 1.524 63.609 62.100 -0.024 0.000 1.150 57 T CB -0.388 68.463 68.868 -0.029 0.000 0.864 57 T HN 0.362 nan 8.240 nan 0.000 0.427 58 L N 0.821 122.029 121.223 -0.026 0.000 2.093 58 L HA -0.085 4.255 4.340 0.000 0.000 0.208 58 L C 2.448 179.301 176.870 -0.028 0.000 1.085 58 L CA 1.028 55.853 54.840 -0.026 0.000 0.755 58 L CB -0.600 41.444 42.059 -0.024 0.000 0.904 58 L HN 0.146 nan 8.230 nan 0.000 0.435 59 D N 0.322 120.705 120.400 -0.028 0.000 2.182 59 D HA -0.148 4.492 4.640 0.000 0.000 0.201 59 D C 2.129 178.404 176.300 -0.042 0.000 0.986 59 D CA 1.443 55.424 54.000 -0.032 0.000 0.847 59 D CB -0.295 40.489 40.800 -0.027 0.000 0.942 59 D HN 0.341 nan 8.370 nan 0.000 0.467 60 G N 0.500 109.275 108.800 -0.041 0.000 2.418 60 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 60 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 60 G C 1.857 176.719 174.900 -0.063 0.000 1.158 60 G CA 0.727 45.795 45.100 -0.054 0.000 0.771 60 G HN 0.247 nan 8.290 nan 0.000 0.545 61 V N 0.503 120.391 119.914 -0.045 0.000 2.332 61 V HA -0.270 3.850 4.120 0.000 0.000 0.248 61 V C 2.744 178.808 176.094 -0.050 0.000 1.055 61 V CA 2.396 64.671 62.300 -0.041 0.000 1.038 61 V CB -0.492 31.314 31.823 -0.028 0.000 0.651 61 V HN 0.522 nan 8.190 nan 0.000 0.450 62 Q N -0.333 119.437 119.800 -0.049 0.000 2.083 62 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 62 Q C 2.393 178.352 176.000 -0.068 0.000 0.969 62 Q CA 1.758 57.532 55.803 -0.049 0.000 0.838 62 Q CB -0.062 28.652 28.738 -0.039 0.000 0.900 62 Q HN 0.615 nan 8.270 nan 0.000 0.436 63 S N 0.567 116.217 115.700 -0.083 0.000 2.399 63 S HA -0.066 4.404 4.470 0.000 0.000 0.231 63 S C 1.540 176.037 174.600 -0.171 0.000 1.022 63 S CA 0.891 59.024 58.200 -0.111 0.000 0.983 63 S CB -0.012 63.121 63.200 -0.112 0.000 0.803 63 S HN 0.386 nan 8.310 nan 0.000 0.480 64 L N 1.622 122.730 121.223 -0.192 0.000 2.640 64 L HA 0.132 4.472 4.340 0.000 0.000 0.230 64 L C 2.350 179.129 176.870 -0.152 0.000 1.123 64 L CA -0.019 54.656 54.840 -0.276 0.000 0.900 64 L CB -0.368 41.484 42.059 -0.346 0.000 1.146 64 L HN 0.396 nan 8.230 nan 0.000 0.484 65 Q N 1.341 121.083 119.800 -0.097 0.000 2.291 65 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 65 Q C 1.011 176.987 176.000 -0.040 0.000 0.976 65 Q CA 2.031 57.802 55.803 -0.054 0.000 0.875 65 Q CB -0.474 28.239 28.738 -0.043 0.000 0.927 65 Q HN 0.793 nan 8.270 nan 0.000 0.450 66 N N -0.679 117.989 118.700 -0.053 0.000 2.203 66 N HA 0.090 4.830 4.740 0.000 0.000 0.207 66 N C -0.545 174.953 175.510 -0.019 0.000 1.130 66 N CA -0.432 52.599 53.050 -0.031 0.000 0.861 66 N CB 0.476 38.944 38.487 -0.031 0.000 1.005 66 N HN -0.008 nan 8.380 nan 0.000 0.507 67 E N 2.366 122.548 120.200 -0.029 0.000 2.229 67 E HA 0.273 4.623 4.350 0.000 0.000 0.283 67 E C -2.113 174.547 176.600 0.100 0.000 1.030 67 E CA -1.696 54.724 56.400 0.033 0.000 0.836 67 E CB 1.296 30.977 29.700 -0.032 0.000 1.068 67 E HN 0.266 nan 8.360 nan 0.000 0.401 68 P HA 0.122 nan 4.420 nan 0.000 0.270 68 P C -2.412 174.959 177.300 0.118 0.000 1.223 68 P CA -0.910 62.242 63.100 0.087 0.000 0.785 68 P CB -0.362 31.376 31.700 0.062 0.000 0.923 69 P HA 0.063 nan 4.420 nan 0.000 0.268 69 P C -0.571 176.740 177.300 0.019 0.000 1.208 69 P CA 0.262 63.396 63.100 0.057 0.000 0.777 69 P CB 0.281 31.999 31.700 0.030 0.000 0.875 70 L N 1.341 122.542 121.223 -0.037 0.000 2.349 70 L HA 0.239 4.579 4.340 0.000 0.000 0.275 70 L C 1.169 177.999 176.870 -0.068 0.000 1.115 70 L CA -0.335 54.442 54.840 -0.105 0.000 0.820 70 L CB 0.621 42.543 42.059 -0.229 0.000 1.135 70 L HN 0.459 nan 8.230 nan 0.000 0.445 71 S N 1.511 117.175 115.700 -0.059 0.000 2.608 71 S HA 0.309 4.779 4.470 0.000 0.000 0.261 71 S C 0.434 175.002 174.600 -0.054 0.000 1.314 71 S CA -0.937 57.237 58.200 -0.044 0.000 0.992 71 S CB 0.984 64.164 63.200 -0.033 0.000 0.935 71 S HN 0.582 nan 8.310 nan 0.000 0.564 75 A N 1.312 124.050 122.820 -0.137 0.000 1.902 75 A HA -0.107 4.213 4.320 0.000 0.000 0.217 75 A C 2.123 179.646 177.584 -0.101 0.000 1.181 75 A CA 1.409 53.359 52.037 -0.146 0.000 0.623 75 A CB -0.339 18.593 19.000 -0.114 0.000 0.818 75 A HN 0.174 nan 8.150 nan 0.000 0.443 76 L N -0.236 120.944 121.223 -0.071 0.000 2.093 76 L HA -0.020 4.320 4.340 0.000 0.000 0.208 76 L C 2.645 179.486 176.870 -0.048 0.000 1.085 76 L CA 1.992 56.802 54.840 -0.050 0.000 0.755 76 L CB -0.705 41.331 42.059 -0.037 0.000 0.904 76 L HN 0.338 nan 8.230 nan 0.000 0.435 77 A N -0.759 122.028 122.820 -0.055 0.000 1.978 77 A HA -0.197 4.123 4.320 0.000 0.000 0.220 77 A C 2.291 179.848 177.584 -0.045 0.000 1.170 77 A CA 2.125 54.135 52.037 -0.044 0.000 0.636 77 A CB -0.757 18.216 19.000 -0.045 0.000 0.810 77 A HN 0.514 nan 8.150 nan 0.000 0.448 78 L N -0.690 120.489 121.223 -0.072 0.000 2.102 78 L HA -0.077 4.263 4.340 0.000 0.000 0.202 78 L C 2.591 179.439 176.870 -0.037 0.000 1.076 78 L CA 1.376 56.178 54.840 -0.064 0.000 0.761 78 L CB -0.142 41.838 42.059 -0.132 0.000 0.921 78 L HN 0.426 nan 8.230 nan 0.000 0.444 79 V N -4.061 115.827 119.914 -0.043 0.000 3.174 79 V HA 0.269 4.389 4.120 0.000 0.000 0.254 79 V C 1.008 177.092 176.094 -0.018 0.000 1.120 79 V CA 0.828 63.113 62.300 -0.026 0.000 1.114 79 V CB -0.070 31.736 31.823 -0.029 0.000 0.756 79 V HN 0.268 nan 8.190 nan 0.000 0.467 80 G N 1.541 110.329 108.800 -0.021 0.000 4.370 80 G HA2 0.473 4.433 3.960 0.000 0.000 0.295 80 G HA3 0.473 4.433 3.960 0.000 0.000 0.295 80 G C -1.568 173.323 174.900 -0.014 0.000 1.312 80 G CA -0.256 44.836 45.100 -0.015 0.000 0.845 80 G HN 0.322 nan 8.290 nan 0.000 0.531 81 P HA -0.102 nan 4.420 nan 0.000 0.218 81 P C 1.928 179.223 177.300 -0.007 0.000 1.149 81 P CA 0.594 63.688 63.100 -0.009 0.000 0.817 81 P CB 0.479 32.177 31.700 -0.004 0.000 0.785 82 V N 0.234 120.144 119.914 -0.006 0.000 2.379 82 V HA -0.206 3.914 4.120 0.000 0.000 0.245 82 V C 2.940 179.030 176.094 -0.007 0.000 1.044 82 V CA 1.888 64.185 62.300 -0.005 0.000 1.036 82 V CB -1.384 30.436 31.823 -0.004 0.000 0.664 82 V HN 0.104 nan 8.190 nan 0.000 0.453 83 Q N 0.829 120.624 119.800 -0.008 0.000 2.084 83 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 83 Q C 1.848 177.841 176.000 -0.010 0.000 0.978 83 Q CA 2.357 58.155 55.803 -0.009 0.000 0.844 83 Q CB -0.552 28.180 28.738 -0.010 0.000 0.898 83 Q HN 0.737 nan 8.270 nan 0.000 0.426 84 D N -0.977 119.415 120.400 -0.013 0.000 2.104 84 D HA -0.199 4.441 4.640 0.000 0.000 0.194 84 D C 1.718 178.012 176.300 -0.011 0.000 0.994 84 D CA 1.344 55.336 54.000 -0.014 0.000 0.830 84 D CB -0.282 40.507 40.800 -0.018 0.000 0.959 84 D HN 0.323 nan 8.370 nan 0.000 0.452 85 L N 0.221 121.439 121.223 -0.008 0.000 2.017 85 L HA -0.090 4.250 4.340 0.000 0.000 0.208 85 L C 2.383 179.250 176.870 -0.005 0.000 1.073 85 L CA 2.019 56.855 54.840 -0.006 0.000 0.745 85 L CB -1.347 40.709 42.059 -0.005 0.000 0.894 85 L HN 0.124 nan 8.230 nan 0.000 0.432 86 S N -0.385 115.312 115.700 -0.005 0.000 2.359 86 S HA -0.219 4.251 4.470 0.000 0.000 0.224 86 S C 1.868 176.466 174.600 -0.004 0.000 1.035 86 S CA 1.677 59.874 58.200 -0.004 0.000 1.018 86 S CB -0.402 62.795 63.200 -0.004 0.000 0.876 86 S HN 0.642 nan 8.310 nan 0.000 0.448 87 N N 1.150 119.846 118.700 -0.006 0.000 2.104 87 N HA -0.078 4.662 4.740 0.000 0.000 0.190 87 N C 1.843 177.350 175.510 -0.005 0.000 1.024 87 N CA 1.315 54.362 53.050 -0.006 0.000 0.853 87 N CB -0.577 37.904 38.487 -0.008 0.000 1.008 87 N HN 0.455 nan 8.380 nan 0.000 0.424 88 Q N 0.508 120.305 119.800 -0.006 0.000 2.123 88 Q HA 0.118 4.458 4.340 0.000 0.000 0.199 88 Q C 1.219 177.217 176.000 -0.003 0.000 0.966 88 Q CA 0.311 56.111 55.803 -0.005 0.000 0.845 88 Q CB -0.257 28.477 28.738 -0.007 0.000 0.907 88 Q HN 0.436 nan 8.270 nan 0.000 0.439 92 A N 0.788 123.611 122.820 0.006 0.000 1.908 92 A HA -0.117 4.203 4.320 0.000 0.000 0.218 92 A C 2.046 179.639 177.584 0.015 0.000 1.181 92 A CA 2.454 54.494 52.037 0.005 0.000 0.627 92 A CB -0.834 18.165 19.000 -0.002 0.000 0.818 92 A HN 0.513 nan 8.150 nan 0.000 0.445 93 I N -0.414 120.168 120.570 0.020 0.000 2.179 93 I HA -0.278 3.892 4.170 0.000 0.000 0.242 93 I C 2.661 178.809 176.117 0.053 0.000 1.088 93 I CA 1.303 62.625 61.300 0.037 0.000 1.357 93 I CB -0.331 37.689 38.000 0.034 0.000 1.051 93 I HN 0.316 nan 8.210 nan 0.000 0.409 94 Q N 0.422 120.244 119.800 0.037 0.000 2.119 94 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 94 Q C 1.947 177.972 176.000 0.042 0.000 0.972 94 Q CA 1.229 57.054 55.803 0.037 0.000 0.847 94 Q CB -0.801 27.950 28.738 0.022 0.000 0.903 94 Q HN 0.509 nan 8.270 nan 0.000 0.433 95 N N 0.885 119.605 118.700 0.034 0.000 2.104 95 N HA -0.134 4.606 4.740 0.000 0.000 0.190 95 N C 1.800 177.343 175.510 0.055 0.000 1.024 95 N CA 0.700 53.770 53.050 0.032 0.000 0.853 95 N CB -0.328 38.169 38.487 0.017 0.000 1.008 95 N HN 0.158 nan 8.380 nan 0.000 0.424 96 L N 1.213 122.478 121.223 0.070 0.000 2.027 96 L HA 0.029 4.369 4.340 0.000 0.000 0.206 96 L C 1.980 179.001 176.870 0.251 0.000 1.074 96 L CA 1.251 56.160 54.840 0.115 0.000 0.745 96 L CB -0.576 41.523 42.059 0.066 0.000 0.898 96 L HN 0.087 nan 8.230 nan 0.000 0.433 97 I N -0.171 120.533 120.570 0.223 0.000 2.264 97 I HA -0.305 3.865 4.170 0.000 0.000 0.248 97 I C 1.883 178.044 176.117 0.074 0.000 1.111 97 I CA 1.341 62.744 61.300 0.172 0.000 1.382 97 I CB -0.597 37.457 38.000 0.090 0.000 1.060 97 I HN 0.293 nan 8.210 nan 0.000 0.418 98 D N 0.895 121.334 120.400 0.066 0.000 2.221 98 D HA -0.139 4.501 4.640 0.000 0.000 0.204 98 D C 1.680 178.006 176.300 0.043 0.000 0.982 98 D CA 1.103 55.124 54.000 0.036 0.000 0.857 98 D CB -0.093 40.725 40.800 0.029 0.000 0.934 98 D HN 0.210 nan 8.370 nan 0.000 0.475 99 K N 0.500 120.953 120.400 0.088 0.000 2.397 99 K HA 0.066 4.386 4.320 0.000 0.000 0.202 99 K C 1.498 178.184 176.600 0.143 0.000 1.022 99 K CA -0.153 56.189 56.287 0.093 0.000 1.141 99 K CB 0.702 33.249 32.500 0.079 0.000 0.857 99 K HN 0.150 nan 8.250 nan 0.000 0.514 100 K N 2.002 122.468 120.400 0.110 0.000 2.044 100 K HA -0.235 4.085 4.320 0.000 0.000 0.210 100 K C 1.779 178.400 176.600 0.036 0.000 1.049 100 K CA 1.765 58.058 56.287 0.010 0.000 0.927 100 K CB 0.143 32.397 32.500 -0.410 0.000 0.713 100 K HN 0.207 nan 8.250 nan 0.000 0.443 101 E N 0.229 120.432 120.200 0.004 0.000 2.017 101 E HA -0.121 4.229 4.350 0.000 0.000 0.193 101 E C -0.901 175.728 176.600 0.048 0.000 0.997 101 E CA 1.280 57.688 56.400 0.013 0.000 0.804 101 E CB -0.502 29.197 29.700 -0.002 0.000 0.757 101 E HN 0.308 nan 8.360 nan 0.000 0.448 102 P HA -0.157 nan 4.420 nan 0.000 0.218 102 P C 1.581 178.933 177.300 0.085 0.000 1.149 102 P CA 1.135 64.267 63.100 0.053 0.000 0.817 102 P CB -0.108 31.612 31.700 0.033 0.000 0.785 103 L N -0.825 120.472 121.223 0.123 0.000 2.046 103 L HA -0.134 4.206 4.340 0.000 0.000 0.208 103 L C 2.716 179.726 176.870 0.233 0.000 1.077 103 L CA 1.265 56.214 54.840 0.181 0.000 0.747 103 L CB -1.094 41.119 42.059 0.257 0.000 0.896 103 L HN -0.167 nan 8.230 nan 0.000 0.432 104 V N -0.546 119.483 119.914 0.192 0.000 2.343 104 V HA -0.301 3.819 4.120 0.000 0.000 0.247 104 V C 2.409 178.573 176.094 0.117 0.000 1.051 104 V CA 1.670 64.060 62.300 0.149 0.000 1.036 104 V CB -0.545 31.333 31.823 0.092 0.000 0.654 104 V HN 0.505 nan 8.190 nan 0.000 0.451 105 Q N -0.208 119.651 119.800 0.098 0.000 2.226 105 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 105 Q C 2.182 178.246 176.000 0.106 0.000 0.975 105 Q CA 1.549 57.400 55.803 0.079 0.000 0.866 105 Q CB -0.305 28.467 28.738 0.057 0.000 0.915 105 Q HN 0.680 nan 8.270 nan 0.000 0.440 106 A N -0.193 122.725 122.820 0.163 0.000 2.208 106 A HA 0.284 4.604 4.320 0.000 0.000 0.209 106 A C 1.496 179.266 177.584 0.309 0.000 1.161 106 A CA 0.804 52.991 52.037 0.250 0.000 0.782 106 A CB -0.082 19.084 19.000 0.278 0.000 0.816 106 A HN 0.440 nan 8.150 nan 0.000 0.477 107 G N -2.388 106.529 108.800 0.196 0.000 2.141 107 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 107 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 107 G C 0.292 175.147 174.900 -0.075 0.000 0.984 107 G CA 0.340 45.459 45.100 0.032 0.000 0.660 107 G HN 0.457 nan 8.290 nan 0.000 0.525 108 F N 0.889 120.863 119.950 0.040 0.000 2.678 108 F HA 0.346 4.873 4.527 -0.000 0.000 0.305 108 F C 2.381 178.208 175.800 0.046 0.000 1.090 108 F CA 0.599 58.615 58.000 0.027 0.000 1.272 108 F CB 0.521 39.527 39.000 0.011 0.000 1.060 108 F HN 0.200 nan 8.300 nan 0.000 0.576 109 G N 0.419 109.360 108.800 0.235 0.000 2.440 109 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 109 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 109 G C 2.007 177.031 174.900 0.206 0.000 1.154 109 G CA 1.006 46.287 45.100 0.302 0.000 0.767 109 G HN 0.463 nan 8.290 nan 0.000 0.552 110 G N 0.547 109.411 108.800 0.107 0.000 2.408 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 110 G C 1.832 176.747 174.900 0.026 0.000 1.150 110 G CA 1.073 46.209 45.100 0.060 0.000 0.776 110 G HN 0.482 nan 8.290 nan 0.000 0.542 111 K N -0.016 120.391 120.400 0.012 0.000 2.097 111 K HA 0.018 4.338 4.320 0.000 0.000 0.205 111 K C 2.544 179.137 176.600 -0.012 0.000 1.050 111 K CA 0.875 57.166 56.287 0.007 0.000 0.938 111 K CB -0.235 32.280 32.500 0.025 0.000 0.718 111 K HN 0.186 nan 8.250 nan 0.000 0.442 112 V N 1.832 121.714 119.914 -0.054 0.000 2.295 112 V HA -0.241 3.879 4.120 0.000 0.000 0.246 112 V C 2.429 178.374 176.094 -0.249 0.000 1.049 112 V CA 1.753 63.898 62.300 -0.259 0.000 1.024 112 V CB -0.384 31.061 31.823 -0.630 0.000 0.648 112 V HN 0.388 nan 8.190 nan 0.000 0.447 113 E N 0.589 120.717 120.200 -0.120 0.000 2.085 113 E HA -0.272 4.078 4.350 0.000 0.000 0.194 113 E C 2.176 178.768 176.600 -0.014 0.000 0.994 113 E CA 1.542 57.939 56.400 -0.006 0.000 0.801 113 E CB -0.401 29.360 29.700 0.103 0.000 0.743 113 E HN 0.664 nan 8.360 nan 0.000 0.453 114 N N 1.181 119.872 118.700 -0.015 0.000 2.084 114 N HA -0.198 4.542 4.740 0.000 0.000 0.190 114 N C 1.787 177.284 175.510 -0.022 0.000 1.030 114 N CA 1.204 54.248 53.050 -0.011 0.000 0.849 114 N CB -0.486 37.996 38.487 -0.008 0.000 1.012 114 N HN 0.226 nan 8.380 nan 0.000 0.423 115 N N 0.905 119.582 118.700 -0.039 0.000 2.120 115 N HA -0.112 4.628 4.740 0.000 0.000 0.188 115 N C 2.098 177.581 175.510 -0.045 0.000 1.024 115 N CA 0.718 53.744 53.050 -0.041 0.000 0.852 115 N CB -0.085 38.370 38.487 -0.054 0.000 1.003 115 N HN 0.295 nan 8.380 nan 0.000 0.424 116 L N 0.867 122.052 121.223 -0.063 0.000 2.083 116 L HA -0.117 4.223 4.340 0.000 0.000 0.209 116 L C 2.661 179.522 176.870 -0.014 0.000 1.083 116 L CA 0.968 55.783 54.840 -0.043 0.000 0.752 116 L CB -0.281 41.751 42.059 -0.045 0.000 0.899 116 L HN 0.142 nan 8.230 nan 0.000 0.433 117 R N -0.418 120.077 120.500 -0.008 0.000 2.096 117 R HA -0.182 4.158 4.340 0.000 0.000 0.235 117 R C 2.289 178.588 176.300 -0.002 0.000 1.127 117 R CA 1.312 57.413 56.100 0.001 0.000 0.968 117 R CB -0.270 30.033 30.300 0.006 0.000 0.861 117 R HN 0.518 nan 8.270 nan 0.000 0.440 118 Q N 0.017 119.813 119.800 -0.007 0.000 2.079 118 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 118 Q C 2.198 178.194 176.000 -0.007 0.000 0.974 118 Q CA 1.008 56.807 55.803 -0.007 0.000 0.840 118 Q CB 0.069 28.802 28.738 -0.009 0.000 0.898 118 Q HN 0.317 nan 8.270 nan 0.000 0.430 119 Q N 0.693 120.486 119.800 -0.011 0.000 2.084 119 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 119 Q C 1.852 177.849 176.000 -0.004 0.000 0.978 119 Q CA 1.328 57.125 55.803 -0.010 0.000 0.844 119 Q CB -0.222 28.508 28.738 -0.015 0.000 0.898 119 Q HN 0.496 nan 8.270 nan 0.000 0.426 120 E N 0.938 121.137 120.200 -0.002 0.000 2.058 120 E HA -0.199 4.151 4.350 0.000 0.000 0.194 120 E C 1.772 178.373 176.600 0.002 0.000 0.997 120 E CA 1.087 57.489 56.400 0.003 0.000 0.801 120 E CB 0.162 29.866 29.700 0.006 0.000 0.746 120 E HN 0.386 nan 8.360 nan 0.000 0.450 121 E N -0.042 120.159 120.200 0.001 0.000 2.072 121 E HA -0.180 4.170 4.350 0.000 0.000 0.191 121 E C 2.062 178.663 176.600 0.001 0.000 0.985 121 E CA 0.814 57.215 56.400 0.001 0.000 0.801 121 E CB -0.117 29.584 29.700 0.001 0.000 0.750 121 E HN 0.344 nan 8.360 nan 0.000 0.452 122 A N 1.677 124.496 122.820 -0.001 0.000 1.873 122 A HA -0.083 4.237 4.320 0.000 0.000 0.215 122 A C 2.426 180.010 177.584 -0.001 0.000 1.186 122 A CA 1.654 53.690 52.037 -0.001 0.000 0.616 122 A CB -0.603 18.396 19.000 -0.003 0.000 0.823 122 A HN 0.280 nan 8.150 nan 0.000 0.442 123 A N -0.696 122.124 122.820 -0.001 0.000 1.908 123 A HA -0.240 4.080 4.320 0.000 0.000 0.218 123 A C 2.120 179.705 177.584 0.001 0.000 1.181 123 A CA 1.778 53.814 52.037 -0.000 0.000 0.627 123 A CB -0.626 18.374 19.000 0.000 0.000 0.818 123 A HN 0.654 nan 8.150 nan 0.000 0.445 124 Q N -0.374 119.426 119.800 0.001 0.000 2.096 124 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 124 Q C 2.123 178.124 176.000 0.002 0.000 0.982 124 Q CA 1.927 57.731 55.803 0.002 0.000 0.850 124 Q CB -0.198 28.541 28.738 0.002 0.000 0.901 124 Q HN 0.663 nan 8.270 nan 0.000 0.422 125 K N 0.120 120.521 120.400 0.002 0.000 2.057 125 K HA -0.155 4.165 4.320 0.000 0.000 0.207 125 K C 2.031 178.632 176.600 0.002 0.000 1.049 125 K CA 0.922 57.210 56.287 0.002 0.000 0.931 125 K CB -0.177 32.324 32.500 0.002 0.000 0.714 125 K HN 0.083 nan 8.250 nan 0.000 0.440 126 L N 1.204 122.428 121.223 0.001 0.000 2.093 126 L HA -0.098 4.242 4.340 0.000 0.000 0.208 126 L C 1.987 178.858 176.870 0.001 0.000 1.085 126 L CA 1.679 56.519 54.840 0.001 0.000 0.755 126 L CB -0.447 41.612 42.059 0.001 0.000 0.904 126 L HN -0.011 nan 8.230 nan 0.000 0.435 127 S N -0.462 115.238 115.700 0.001 0.000 2.370 127 S HA -0.210 4.260 4.470 0.000 0.000 0.226 127 S C 1.861 176.461 174.600 0.000 0.000 1.033 127 S CA 1.313 59.513 58.200 -0.000 0.000 1.011 127 S CB -0.387 62.813 63.200 -0.001 0.000 0.852 127 S HN 0.534 nan 8.310 nan 0.000 0.457 128 E N 1.190 121.391 120.200 0.001 0.000 2.038 128 E HA -0.166 4.184 4.350 0.000 0.000 0.195 128 E C 2.137 178.739 176.600 0.004 0.000 1.000 128 E CA 1.060 57.461 56.400 0.002 0.000 0.803 128 E CB -0.376 29.326 29.700 0.003 0.000 0.750 128 E HN 0.377 nan 8.360 nan 0.000 0.448 129 L N 0.668 121.893 121.223 0.004 0.000 2.017 129 L HA -0.158 4.182 4.340 0.000 0.000 0.208 129 L C 2.551 179.424 176.870 0.005 0.000 1.073 129 L CA 1.403 56.246 54.840 0.005 0.000 0.745 129 L CB -0.734 41.327 42.059 0.004 0.000 0.894 129 L HN -0.029 nan 8.230 nan 0.000 0.432 130 V N -0.126 119.790 119.914 0.003 0.000 2.392 130 V HA -0.298 3.822 4.120 0.000 0.000 0.249 130 V C 2.816 178.912 176.094 0.002 0.000 1.059 130 V CA 1.784 64.085 62.300 0.003 0.000 1.051 130 V CB -1.101 30.722 31.823 0.001 0.000 0.658 130 V HN 0.787 nan 8.190 nan 0.000 0.455 131 S N 0.893 116.594 115.700 0.001 0.000 2.419 131 S HA -0.229 4.241 4.470 0.000 0.000 0.235 131 S C 1.958 176.563 174.600 0.007 0.000 1.019 131 S CA 1.922 60.122 58.200 -0.000 0.000 0.982 131 S CB -0.814 62.385 63.200 -0.002 0.000 0.789 131 S HN 0.778 nan 8.310 nan 0.000 0.490 132 T N -1.840 112.720 114.554 0.010 0.000 3.088 132 T HA 0.272 4.622 4.350 0.000 0.000 0.259 132 T C 1.417 176.127 174.700 0.017 0.000 1.122 132 T CA 0.075 62.184 62.100 0.016 0.000 1.095 132 T CB -0.044 68.832 68.868 0.014 0.000 0.930 132 T HN 0.244 nan 8.240 nan 0.000 0.508 133 K N 0.792 121.200 120.400 0.013 0.000 2.360 133 K HA 0.380 4.700 4.320 0.000 0.000 0.196 133 K C 0.313 176.922 176.600 0.015 0.000 1.049 133 K CA -0.040 56.255 56.287 0.014 0.000 1.049 133 K CB 0.612 33.118 32.500 0.010 0.000 0.881 133 K HN 0.299 nan 8.250 nan 0.000 0.542 134 V N 5.191 125.113 119.914 0.013 0.000 2.649 134 V HA 0.124 4.244 4.120 0.000 0.000 0.292 134 V C -1.987 174.121 176.094 0.022 0.000 1.055 134 V CA -1.543 60.763 62.300 0.010 0.000 1.023 134 V CB 0.957 32.779 31.823 -0.002 0.000 0.992 134 V HN 0.117 nan 8.190 nan 0.000 0.480 135 P HA 0.037 nan 4.420 nan 0.000 0.269 135 P C 0.514 177.851 177.300 0.062 0.000 1.209 135 P CA 0.036 63.165 63.100 0.049 0.000 0.776 135 P CB 0.599 32.323 31.700 0.040 0.000 0.876 136 H N 2.144 121.216 119.070 0.003 0.000 2.390 136 H HA -0.197 4.359 4.556 0.000 0.000 0.298 136 H C 1.738 177.068 175.328 0.003 0.000 1.106 136 H CA 2.424 58.474 56.048 0.003 0.000 1.297 136 H CB 0.164 29.927 29.762 0.003 0.000 1.375 136 H HN 0.472 nan 8.280 nan 0.000 0.509 137 E N 0.594 120.821 120.200 0.046 0.000 2.418 137 E HA -0.097 4.253 4.350 0.000 0.000 0.197 137 E C 1.305 177.880 176.600 -0.042 0.000 1.026 137 E CA 0.698 57.097 56.400 -0.002 0.000 0.862 137 E CB -0.152 29.575 29.700 0.045 0.000 0.799 137 E HN 0.615 nan 8.360 nan 0.000 0.518 138 L N 0.291 121.487 121.223 -0.044 0.000 2.728 138 L HA 0.340 4.680 4.340 0.000 0.000 0.238 138 L C 2.214 179.047 176.870 -0.062 0.000 1.143 138 L CA 0.262 55.078 54.840 -0.040 0.000 0.937 138 L CB 0.091 42.140 42.059 -0.017 0.000 1.225 138 L HN 0.057 nan 8.230 nan 0.000 0.507 139 A N 0.668 123.420 122.820 -0.113 0.000 1.883 139 A HA -0.239 4.081 4.320 0.000 0.000 0.217 139 A C 1.849 179.382 177.584 -0.086 0.000 1.186 139 A CA 2.169 54.135 52.037 -0.119 0.000 0.624 139 A CB -0.296 18.573 19.000 -0.219 0.000 0.822 139 A HN 0.319 nan 8.150 nan 0.000 0.444 140 D N -0.582 119.764 120.400 -0.090 0.000 2.117 140 D HA -0.085 4.555 4.640 0.000 0.000 0.198 140 D C 1.849 178.126 176.300 -0.039 0.000 0.982 140 D CA 1.100 55.065 54.000 -0.059 0.000 0.828 140 D CB -0.358 40.408 40.800 -0.055 0.000 0.967 140 D HN 0.499 nan 8.370 nan 0.000 0.464 141 I N 0.134 120.682 120.570 -0.036 0.000 2.286 141 I HA -0.267 3.903 4.170 0.000 0.000 0.248 141 I C 2.239 178.344 176.117 -0.021 0.000 1.115 141 I CA 0.968 62.254 61.300 -0.024 0.000 1.392 141 I CB 0.065 38.053 38.000 -0.020 0.000 1.065 141 I HN -0.119 nan 8.210 nan 0.000 0.418 142 S N 0.489 116.175 115.700 -0.024 0.000 2.368 142 S HA -0.247 4.223 4.470 0.000 0.000 0.224 142 S C 2.207 176.797 174.600 -0.017 0.000 1.029 142 S CA 1.565 59.754 58.200 -0.018 0.000 0.988 142 S CB -0.309 62.880 63.200 -0.019 0.000 0.838 142 S HN 0.414 nan 8.310 nan 0.000 0.462 143 R N 1.480 121.967 120.500 -0.022 0.000 2.096 143 R HA 0.005 4.345 4.340 0.000 0.000 0.235 143 R C 2.400 178.692 176.300 -0.014 0.000 1.127 143 R CA 2.096 58.185 56.100 -0.018 0.000 0.968 143 R CB -0.935 29.351 30.300 -0.023 0.000 0.861 143 R HN 0.633 nan 8.270 nan 0.000 0.440 144 Q N -0.506 119.285 119.800 -0.015 0.000 2.096 144 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 144 Q C 1.787 177.782 176.000 -0.008 0.000 0.982 144 Q CA 1.764 57.560 55.803 -0.011 0.000 0.850 144 Q CB -0.195 28.535 28.738 -0.012 0.000 0.901 144 Q HN 0.351 nan 8.270 nan 0.000 0.422 145 L N 0.468 121.685 121.223 -0.009 0.000 2.027 145 L HA -0.164 4.176 4.340 0.000 0.000 0.206 145 L C 2.547 179.414 176.870 -0.005 0.000 1.074 145 L CA 2.296 57.132 54.840 -0.007 0.000 0.745 145 L CB -0.722 41.333 42.059 -0.007 0.000 0.898 145 L HN 0.407 nan 8.230 nan 0.000 0.433 146 S N -1.795 113.902 115.700 -0.005 0.000 2.383 146 S HA -0.171 4.299 4.470 0.000 0.000 0.227 146 S C 1.752 176.351 174.600 -0.002 0.000 1.026 146 S CA 1.092 59.290 58.200 -0.004 0.000 0.981 146 S CB -0.696 62.501 63.200 -0.004 0.000 0.818 146 S HN 0.435 nan 8.310 nan 0.000 0.472 147 D N 2.202 122.600 120.400 -0.003 0.000 2.144 147 D HA 0.013 4.653 4.640 0.000 0.000 0.199 147 D C 2.179 178.480 176.300 0.000 0.000 0.984 147 D CA 1.396 55.395 54.000 -0.002 0.000 0.834 147 D CB -1.057 39.741 40.800 -0.003 0.000 0.955 147 D HN 0.557 nan 8.370 nan 0.000 0.465 148 G N 0.671 109.471 108.800 -0.001 0.000 2.418 148 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 148 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 148 G C 1.809 176.710 174.900 0.003 0.000 1.158 148 G CA 0.357 45.458 45.100 0.001 0.000 0.771 148 G HN 0.272 nan 8.290 nan 0.000 0.545 149 I N 1.343 121.914 120.570 0.002 0.000 2.252 149 I HA -0.145 4.025 4.170 0.000 0.000 0.245 149 I C 3.297 179.418 176.117 0.006 0.000 1.102 149 I CA 0.921 62.224 61.300 0.003 0.000 1.385 149 I CB -0.201 37.800 38.000 0.001 0.000 1.064 149 I HN 0.239 nan 8.210 nan 0.000 0.414 150 A N 0.783 123.606 122.820 0.005 0.000 1.908 150 A HA -0.222 4.098 4.320 0.000 0.000 0.218 150 A C 2.534 180.123 177.584 0.009 0.000 1.181 150 A CA 2.037 54.078 52.037 0.006 0.000 0.627 150 A CB -0.907 18.096 19.000 0.005 0.000 0.818 150 A HN 0.443 nan 8.150 nan 0.000 0.445 151 A N -0.596 122.229 122.820 0.009 0.000 1.933 151 A HA 0.133 4.453 4.320 0.000 0.000 0.218 151 A C 2.402 179.995 177.584 0.015 0.000 1.175 151 A CA 1.916 53.959 52.037 0.011 0.000 0.628 151 A CB -1.346 17.659 19.000 0.008 0.000 0.814 151 A HN 0.733 nan 8.150 nan 0.000 0.444 152 G N 0.169 108.978 108.800 0.014 0.000 2.421 152 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 152 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 152 G C 1.514 176.430 174.900 0.027 0.000 1.171 152 G CA 1.136 46.248 45.100 0.019 0.000 0.775 152 G HN 0.484 nan 8.290 nan 0.000 0.543 153 I N 0.390 120.973 120.570 0.022 0.000 2.226 153 I HA -0.144 4.026 4.170 0.000 0.000 0.245 153 I C 2.662 178.800 176.117 0.035 0.000 1.100 153 I CA 1.371 62.686 61.300 0.024 0.000 1.374 153 I CB -0.121 37.888 38.000 0.014 0.000 1.057 153 I HN 0.089 nan 8.210 nan 0.000 0.413 154 K N 1.718 122.136 120.400 0.029 0.000 2.097 154 K HA -0.210 4.110 4.320 0.000 0.000 0.206 154 K C 2.047 178.673 176.600 0.043 0.000 1.049 154 K CA 1.574 57.880 56.287 0.033 0.000 0.933 154 K CB -0.254 32.260 32.500 0.023 0.000 0.717 154 K HN 0.126 nan 8.250 nan 0.000 0.442 155 K N -0.639 119.785 120.400 0.041 0.000 2.057 155 K HA -0.108 4.212 4.320 0.000 0.000 0.207 155 K C 1.990 178.636 176.600 0.078 0.000 1.049 155 K CA 1.668 57.982 56.287 0.045 0.000 0.931 155 K CB -0.566 31.955 32.500 0.035 0.000 0.714 155 K HN 0.296 nan 8.250 nan 0.000 0.440 156 G N 1.683 110.544 108.800 0.100 0.000 2.459 156 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 156 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 156 G C 1.547 176.594 174.900 0.244 0.000 1.183 156 G CA 1.123 46.331 45.100 0.180 0.000 0.776 156 G HN 0.285 nan 8.290 nan 0.000 0.552 157 I N 1.142 121.798 120.570 0.144 0.000 2.163 157 I HA -0.176 3.995 4.170 0.000 0.000 0.243 157 I C 2.062 178.264 176.117 0.142 0.000 1.085 157 I CA 1.377 62.758 61.300 0.135 0.000 1.347 157 I CB -0.223 37.820 38.000 0.072 0.000 1.044 157 I HN 0.056 nan 8.210 nan 0.000 0.408 158 D N 0.784 121.240 120.400 0.093 0.000 2.350 158 D HA -0.077 4.563 4.640 0.000 0.000 0.216 158 D C 1.960 178.277 176.300 0.029 0.000 0.968 158 D CA 1.108 55.141 54.000 0.054 0.000 0.894 158 D CB 0.004 40.822 40.800 0.031 0.000 0.909 158 D HN 0.387 nan 8.370 nan 0.000 0.520 159 A N -0.910 121.934 122.820 0.040 0.000 2.195 159 A HA 0.187 4.507 4.320 0.000 0.000 0.210 159 A C 0.586 177.968 177.584 -0.337 0.000 1.165 159 A CA 0.190 52.142 52.037 -0.141 0.000 0.806 159 A CB 0.127 19.018 19.000 -0.181 0.000 0.847 159 A HN 0.036 nan 8.150 nan 0.000 0.482 160 F N 0.000 119.958 119.950 0.013 0.000 2.286 160 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 160 F CA 0.000 58.011 58.000 0.018 0.000 1.383 160 F CB 0.000 39.014 39.000 0.024 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574