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 2xb3_1_A DATA FIRST_RESID 24 DATA SEQUENCE SGLQAYVDSY DGYEFLYPRG WVQVQVEDPV DVVFHDIIET TENVSVVVNT DATA SEQUENCE VASTKSLEEL GSPEEVGDRL LRNIIAPSES GRSSALIAAT SQKADDKTYY DATA SEQUENCE ILEYAVTLPX XXXXAQQRHN LSSIAVSRGK VYTLSVSAPE ERWPKVEDQF DATA SEQUENCE KTIVSSFTVY 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.555 174.600 -0.076 0.000 1.055 24 S CA 0.000 58.163 58.200 -0.063 0.000 1.107 24 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 25 G N 2.345 111.093 108.800 -0.087 0.000 3.678 25 G HA2 0.517 4.467 3.960 -0.016 0.000 0.287 25 G HA3 0.517 4.467 3.960 -0.016 0.000 0.287 25 G C -0.189 174.613 174.900 -0.163 0.000 1.280 25 G CA -0.106 44.932 45.100 -0.103 0.000 1.118 25 G HN 0.387 nan 8.290 nan 0.000 0.563 26 L N -0.780 120.335 121.223 -0.180 0.000 2.304 26 L HA 0.705 5.036 4.340 -0.016 0.000 0.268 26 L C -0.155 176.541 176.870 -0.290 0.000 1.010 26 L CA -1.017 53.665 54.840 -0.262 0.000 0.813 26 L CB 2.168 44.109 42.059 -0.196 0.000 1.315 26 L HN 0.118 nan 8.230 nan 0.000 0.445 27 Q N 0.620 120.155 119.800 -0.442 0.000 2.340 27 Q HA 0.639 4.970 4.340 -0.016 0.000 0.276 27 Q C -1.760 173.943 176.000 -0.496 0.000 1.048 27 Q CA -0.697 54.820 55.803 -0.477 0.000 0.832 27 Q CB 2.526 30.872 28.738 -0.653 0.000 1.373 27 Q HN 0.759 nan 8.270 nan 0.000 0.409 28 A N 2.805 125.469 122.820 -0.259 0.000 2.331 28 A HA 0.450 4.761 4.320 -0.016 0.000 0.283 28 A C -1.700 175.863 177.584 -0.035 0.000 1.142 28 A CA -0.203 51.753 52.037 -0.134 0.000 0.812 28 A CB 0.318 19.267 19.000 -0.085 0.000 1.074 28 A HN 0.655 nan 8.150 nan 0.000 0.497 29 Y N 2.653 122.831 120.300 -0.203 0.000 2.328 29 Y HA 0.537 5.077 4.550 -0.017 0.000 0.333 29 Y C -0.984 174.775 175.900 -0.234 0.000 0.958 29 Y CA -0.718 57.245 58.100 -0.228 0.000 1.167 29 Y CB 1.485 39.626 38.460 -0.532 0.000 1.151 29 Y HN 0.411 nan 8.280 nan 0.000 0.470 30 V N 6.361 125.901 119.914 -0.623 0.000 2.444 30 V HA 0.274 4.384 4.120 -0.016 0.000 0.294 30 V C -1.015 174.677 176.094 -0.670 0.000 1.022 30 V CA -0.753 61.270 62.300 -0.461 0.000 0.850 30 V CB 1.658 33.362 31.823 -0.198 0.000 0.992 30 V HN 0.721 nan 8.190 nan 0.000 0.426 31 D N 2.927 122.948 120.400 -0.631 0.000 2.434 31 D HA 0.199 4.829 4.640 -0.016 0.000 0.275 31 D C 1.115 177.266 176.300 -0.248 0.000 1.172 31 D CA -0.110 53.555 54.000 -0.558 0.000 0.916 31 D CB 1.443 41.750 40.800 -0.822 0.000 1.041 31 D HN 0.532 nan 8.370 nan 0.000 0.501 32 S N 2.069 117.732 115.700 -0.061 0.000 2.561 32 S HA -0.138 4.322 4.470 -0.016 0.000 0.225 32 S C 1.732 176.420 174.600 0.147 0.000 0.977 32 S CA -0.049 58.206 58.200 0.093 0.000 0.926 32 S CB -0.276 62.957 63.200 0.056 0.000 0.769 32 S HN 0.465 nan 8.310 nan 0.000 0.533 33 Y N 2.665 122.949 120.300 -0.027 0.000 2.163 33 Y HA -0.031 4.509 4.550 -0.016 0.000 0.288 33 Y C 1.652 177.589 175.900 0.061 0.000 1.136 33 Y CA 1.330 59.440 58.100 0.017 0.000 1.147 33 Y CB -0.407 38.063 38.460 0.016 0.000 0.987 33 Y HN 0.221 nan 8.280 nan 0.000 0.509 34 D N -1.679 118.741 120.400 0.033 0.000 2.388 34 D HA 0.168 4.798 4.640 -0.016 0.000 0.208 34 D C 0.886 177.310 176.300 0.207 0.000 1.035 34 D CA 1.148 55.192 54.000 0.073 0.000 0.875 34 D CB 0.456 41.395 40.800 0.231 0.000 0.984 34 D HN 0.373 nan 8.370 nan 0.000 0.508 35 G N 1.286 110.101 108.800 0.025 0.000 2.392 35 G HA2 -0.163 3.787 3.960 -0.016 0.000 0.215 35 G HA3 -0.163 3.787 3.960 -0.016 0.000 0.215 35 G C -0.404 174.211 174.900 -0.474 0.000 1.097 35 G CA 0.118 45.212 45.100 -0.009 0.000 0.840 35 G HN 0.334 nan 8.290 nan 0.000 0.492 36 Y N -2.304 117.658 120.300 -0.564 0.000 2.677 36 Y HA 0.794 5.335 4.550 -0.016 0.000 0.334 36 Y C -0.735 174.987 175.900 -0.296 0.000 1.196 36 Y CA -1.129 56.575 58.100 -0.660 0.000 1.059 36 Y CB 0.825 39.103 38.460 -0.303 0.000 1.315 36 Y HN 0.548 nan 8.280 nan 0.000 0.455 37 E N 2.097 122.330 120.200 0.054 0.000 2.429 37 E HA 0.765 5.105 4.350 -0.016 0.000 0.276 37 E C -1.833 175.061 176.600 0.490 0.000 0.953 37 E CA -1.008 55.503 56.400 0.186 0.000 0.787 37 E CB 3.335 33.066 29.700 0.052 0.000 1.307 37 E HN 0.839 nan 8.360 nan 0.000 0.458 38 F N -0.995 119.205 119.950 0.417 0.000 2.686 38 F HA 0.620 5.139 4.527 -0.014 0.000 0.311 38 F C -1.964 173.992 175.800 0.260 0.000 1.128 38 F CA -1.377 56.835 58.000 0.353 0.000 0.946 38 F CB 1.069 40.319 39.000 0.417 0.000 1.336 38 F HN 0.342 nan 8.300 nan 0.000 0.457 39 L N 2.242 123.709 121.223 0.407 0.000 2.334 39 L HA 0.648 4.979 4.340 -0.016 0.000 0.275 39 L C -0.990 176.074 176.870 0.323 0.000 1.036 39 L CA -1.100 53.844 54.840 0.174 0.000 0.807 39 L CB 1.694 43.772 42.059 0.031 0.000 1.231 39 L HN 0.854 nan 8.230 nan 0.000 0.438 40 Y N 0.685 120.967 120.300 -0.030 0.000 2.625 40 Y HA 0.678 5.223 4.550 -0.008 0.000 0.338 40 Y C -3.036 172.599 175.900 -0.443 0.000 1.123 40 Y CA -3.213 54.750 58.100 -0.228 0.000 1.046 40 Y CB 0.740 39.147 38.460 -0.089 0.000 1.299 40 Y HN 0.275 nan 8.280 nan 0.000 0.464 41 P HA 0.196 nan 4.420 nan 0.000 0.271 41 P C -0.793 176.177 177.300 -0.549 0.000 1.218 41 P CA -0.240 62.420 63.100 -0.733 0.000 0.780 41 P CB 0.630 31.693 31.700 -1.061 0.000 0.901 42 R N 1.838 122.139 120.500 -0.333 0.000 2.389 42 R HA 0.382 4.712 4.340 -0.016 0.000 0.295 42 R C 1.057 177.361 176.300 0.006 0.000 1.075 42 R CA 0.941 56.932 56.100 -0.181 0.000 1.005 42 R CB -0.393 29.821 30.300 -0.142 0.000 0.987 42 R HN 0.836 nan 8.270 nan 0.000 0.452 43 G N 2.832 111.705 108.800 0.123 0.000 2.157 43 G HA2 -0.202 3.749 3.960 -0.016 0.000 0.239 43 G HA3 -0.202 3.749 3.960 -0.016 0.000 0.239 43 G C -0.663 174.523 174.900 0.476 0.000 0.982 43 G CA -0.229 45.018 45.100 0.245 0.000 0.650 43 G HN 0.479 nan 8.290 nan 0.000 0.527 44 W N 0.310 121.748 121.300 0.230 0.000 2.303 44 W HA 0.672 5.326 4.660 -0.010 0.000 0.334 44 W C 0.640 177.380 176.519 0.368 0.000 1.197 44 W CA -0.666 56.862 57.345 0.305 0.000 1.262 44 W CB 1.159 30.827 29.460 0.346 0.000 1.153 44 W HN 0.635 nan 8.180 nan 0.000 0.596 45 V N -0.282 119.986 119.914 0.591 0.000 3.040 45 V HA 0.523 4.634 4.120 -0.016 0.000 0.312 45 V C -0.613 175.705 176.094 0.374 0.000 1.115 45 V CA -1.528 61.064 62.300 0.487 0.000 0.998 45 V CB 1.466 33.475 31.823 0.310 0.000 1.042 45 V HN 0.555 nan 8.190 nan 0.000 0.433 46 Q N 1.347 121.240 119.800 0.155 0.000 2.288 46 Q HA 0.640 4.971 4.340 -0.016 0.000 0.254 46 Q C -1.181 174.621 176.000 -0.329 0.000 0.932 46 Q CA -0.427 55.124 55.803 -0.420 0.000 0.902 46 Q CB 1.747 30.155 28.738 -0.550 0.000 1.203 46 Q HN 0.799 nan 8.270 nan 0.000 0.415 47 V N 3.587 123.228 119.914 -0.455 0.000 2.581 47 V HA 0.227 4.338 4.120 -0.016 0.000 0.303 47 V C -0.571 175.360 176.094 -0.271 0.000 1.041 47 V CA -0.792 61.299 62.300 -0.348 0.000 0.907 47 V CB 1.727 33.280 31.823 -0.450 0.000 0.994 47 V HN 0.756 nan 8.190 nan 0.000 0.442 48 Q N 3.003 122.699 119.800 -0.174 0.000 2.331 48 Q HA 0.584 4.914 4.340 -0.016 0.000 0.257 48 Q C -0.611 175.330 176.000 -0.099 0.000 0.957 48 Q CA -0.064 55.662 55.803 -0.127 0.000 0.923 48 Q CB 1.440 30.129 28.738 -0.081 0.000 1.212 48 Q HN 0.772 nan 8.270 nan 0.000 0.443 49 V N 0.420 120.279 119.914 -0.092 0.000 3.164 49 V HA 0.727 4.838 4.120 -0.016 0.000 0.313 49 V C -0.406 175.663 176.094 -0.041 0.000 1.188 49 V CA -1.076 61.183 62.300 -0.068 0.000 1.058 49 V CB 1.866 33.640 31.823 -0.081 0.000 1.110 49 V HN 0.792 nan 8.190 nan 0.000 0.453 50 E N 0.009 120.190 120.200 -0.032 0.000 2.250 50 E HA 0.340 4.681 4.350 -0.016 0.000 0.269 50 E C -1.111 175.479 176.600 -0.016 0.000 1.018 50 E CA -0.752 55.637 56.400 -0.019 0.000 0.873 50 E CB 1.103 30.794 29.700 -0.016 0.000 1.134 50 E HN 0.699 nan 8.360 nan 0.000 0.403 51 D N 2.255 122.651 120.400 -0.007 0.000 2.419 51 D HA -0.009 4.622 4.640 -0.016 0.000 0.236 51 D C -1.208 175.082 176.300 -0.017 0.000 1.165 51 D CA -0.786 53.209 54.000 -0.008 0.000 0.882 51 D CB 0.540 41.338 40.800 -0.003 0.000 1.201 51 D HN 0.405 nan 8.370 nan 0.000 0.443 52 P HA 0.027 nan 4.420 nan 0.000 0.253 52 P C -0.072 177.215 177.300 -0.021 0.000 1.260 52 P CA 0.011 63.096 63.100 -0.026 0.000 0.800 52 P CB 0.356 32.031 31.700 -0.041 0.000 1.162 53 V N 1.572 121.475 119.914 -0.018 0.000 2.488 53 V HA 0.033 4.144 4.120 -0.016 0.000 0.277 53 V C 1.495 177.596 176.094 0.011 0.000 1.046 53 V CA 0.467 62.757 62.300 -0.017 0.000 0.986 53 V CB 0.966 32.767 31.823 -0.036 0.000 0.989 53 V HN -0.021 nan 8.190 nan 0.000 0.475 54 D N 3.385 123.818 120.400 0.056 0.000 2.290 54 D HA 0.048 4.678 4.640 -0.016 0.000 0.224 54 D C 0.344 176.709 176.300 0.109 0.000 0.967 54 D CA 0.913 54.995 54.000 0.137 0.000 0.893 54 D CB 0.578 41.549 40.800 0.284 0.000 1.037 54 D HN 0.457 nan 8.370 nan 0.000 0.477 55 V N -0.743 119.220 119.914 0.083 0.000 2.789 55 V HA 0.721 4.831 4.120 -0.016 0.000 0.311 55 V C -0.532 175.467 176.094 -0.159 0.000 1.073 55 V CA -1.038 61.201 62.300 -0.102 0.000 0.921 55 V CB 2.045 33.765 31.823 -0.172 0.000 1.009 55 V HN -0.165 nan 8.190 nan 0.000 0.426 56 V N 3.699 123.419 119.914 -0.324 0.000 2.656 56 V HA 0.686 4.796 4.120 -0.016 0.000 0.307 56 V C -1.043 174.755 176.094 -0.494 0.000 1.051 56 V CA -0.259 61.871 62.300 -0.284 0.000 0.893 56 V CB 1.818 33.495 31.823 -0.244 0.000 0.999 56 V HN 0.797 nan 8.190 nan 0.000 0.426 57 F N 3.325 123.184 119.950 -0.153 0.000 2.551 57 F HA 0.698 5.218 4.527 -0.011 0.000 0.316 57 F C 0.244 176.012 175.800 -0.053 0.000 1.089 57 F CA -0.445 57.493 58.000 -0.103 0.000 0.915 57 F CB 1.828 40.759 39.000 -0.114 0.000 1.186 57 F HN 0.723 nan 8.300 nan 0.000 0.456 58 H N -1.314 117.747 119.070 -0.015 0.000 2.977 58 H HA 0.412 4.958 4.556 -0.016 0.000 0.350 58 H C -1.656 173.264 175.328 -0.681 0.000 1.238 58 H CA -1.335 54.421 56.048 -0.485 0.000 1.124 58 H CB 1.874 31.450 29.762 -0.311 0.000 1.866 58 H HN 0.491 nan 8.280 nan 0.000 0.550 59 D N 0.883 120.712 120.400 -0.951 0.000 2.350 59 D HA 0.042 4.673 4.640 -0.016 0.000 0.249 59 D C 1.416 177.501 176.300 -0.359 0.000 1.119 59 D CA -0.169 53.406 54.000 -0.707 0.000 0.886 59 D CB 1.182 41.695 40.800 -0.479 0.000 1.195 59 D HN 0.560 nan 8.370 nan 0.000 0.437 60 I N 3.421 123.936 120.570 -0.091 0.000 2.145 60 I HA -0.344 3.817 4.170 -0.016 0.000 0.244 60 I C 2.017 178.065 176.117 -0.116 0.000 1.075 60 I CA 1.264 62.528 61.300 -0.060 0.000 1.332 60 I CB -0.098 37.935 38.000 0.055 0.000 1.033 60 I HN 0.529 nan 8.210 nan 0.000 0.410 61 I N -0.174 120.351 120.570 -0.075 0.000 2.270 61 I HA -0.123 4.038 4.170 -0.016 0.000 0.239 61 I C 0.918 176.972 176.117 -0.104 0.000 1.080 61 I CA 0.928 62.191 61.300 -0.062 0.000 1.383 61 I CB -0.158 37.835 38.000 -0.012 0.000 1.097 61 I HN 0.062 nan 8.210 nan 0.000 0.420 62 E N 1.837 121.969 120.200 -0.113 0.000 2.028 62 E HA 0.058 4.398 4.350 -0.016 0.000 0.275 62 E C 0.926 177.389 176.600 -0.227 0.000 1.171 62 E CA 0.090 56.418 56.400 -0.120 0.000 1.186 62 E CB 0.126 29.796 29.700 -0.050 0.000 1.256 62 E HN 0.431 nan 8.360 nan 0.000 0.474 63 T N -2.218 112.159 114.554 -0.295 0.000 3.025 63 T HA -0.155 4.185 4.350 -0.016 0.000 0.270 63 T C 1.729 176.288 174.700 -0.235 0.000 1.126 63 T CA 1.128 62.931 62.100 -0.496 0.000 1.105 63 T CB -0.194 68.336 68.868 -0.563 0.000 0.884 63 T HN 0.129 nan 8.240 nan 0.000 0.522 64 T N 2.059 116.532 114.554 -0.136 0.000 2.708 64 T HA -0.061 4.280 4.350 -0.016 0.000 0.266 64 T C 0.749 175.422 174.700 -0.046 0.000 1.037 64 T CA 1.013 63.079 62.100 -0.056 0.000 1.146 64 T CB -0.321 68.532 68.868 -0.025 0.000 0.865 64 T HN 0.630 nan 8.240 nan 0.000 0.435 65 E N 2.952 123.103 120.200 -0.082 0.000 2.328 65 E HA 0.274 4.614 4.350 -0.016 0.000 0.265 65 E C -0.209 176.180 176.600 -0.353 0.000 1.057 65 E CA -0.211 56.172 56.400 -0.028 0.000 0.916 65 E CB 0.093 29.845 29.700 0.086 0.000 0.993 65 E HN 0.646 nan 8.360 nan 0.000 0.446 66 N N 0.212 118.820 118.700 -0.153 0.000 2.610 66 N HA 0.525 5.256 4.740 -0.016 0.000 0.264 66 N C -1.735 173.812 175.510 0.061 0.000 1.348 66 N CA -0.944 51.983 53.050 -0.205 0.000 0.819 66 N CB 1.751 40.189 38.487 -0.081 0.000 1.521 66 N HN 0.209 nan 8.380 nan 0.000 0.497 67 V N -0.020 119.998 119.914 0.174 0.000 2.864 67 V HA 0.921 5.031 4.120 -0.016 0.000 0.314 67 V C -1.126 174.916 176.094 -0.086 0.000 1.073 67 V CA -0.064 62.233 62.300 -0.004 0.000 0.956 67 V CB 1.704 33.483 31.823 -0.073 0.000 1.023 67 V HN 1.177 nan 8.190 nan 0.000 0.435 68 S N 4.335 119.909 115.700 -0.210 0.000 2.535 68 S HA 0.760 5.220 4.470 -0.016 0.000 0.272 68 S C -1.591 172.876 174.600 -0.221 0.000 1.149 68 S CA -0.638 57.465 58.200 -0.162 0.000 0.888 68 S CB 1.622 64.759 63.200 -0.105 0.000 1.110 68 S HN 0.961 nan 8.310 nan 0.000 0.463 69 V N 2.628 122.468 119.914 -0.124 0.000 2.448 69 V HA 0.606 4.717 4.120 -0.016 0.000 0.295 69 V C -0.406 175.651 176.094 -0.062 0.000 1.025 69 V CA -0.643 61.573 62.300 -0.141 0.000 0.859 69 V CB 1.554 33.299 31.823 -0.129 0.000 0.988 69 V HN 0.858 nan 8.190 nan 0.000 0.431 70 V N 5.389 125.255 119.914 -0.081 0.000 2.472 70 V HA 0.581 4.692 4.120 -0.016 0.000 0.290 70 V C -0.274 175.767 176.094 -0.090 0.000 1.037 70 V CA -0.508 61.755 62.300 -0.061 0.000 0.908 70 V CB 2.029 33.815 31.823 -0.062 0.000 0.985 70 V HN 0.624 nan 8.190 nan 0.000 0.454 71 V N 4.703 124.550 119.914 -0.111 0.000 2.483 71 V HA 0.564 4.674 4.120 -0.016 0.000 0.297 71 V C -0.386 175.591 176.094 -0.194 0.000 1.027 71 V CA -0.722 61.427 62.300 -0.252 0.000 0.855 71 V CB 1.770 33.442 31.823 -0.252 0.000 0.995 71 V HN 0.886 nan 8.190 nan 0.000 0.424 72 N N 1.601 120.170 118.700 -0.219 0.000 2.381 72 N HA 0.657 5.387 4.740 -0.016 0.000 0.294 72 N C -0.248 175.169 175.510 -0.156 0.000 1.216 72 N CA -0.452 52.511 53.050 -0.145 0.000 0.803 72 N CB 2.623 41.049 38.487 -0.101 0.000 1.372 72 N HN 0.777 nan 8.380 nan 0.000 0.500 73 T N -2.314 112.179 114.554 -0.102 0.000 2.936 73 T HA 0.796 5.137 4.350 -0.016 0.000 0.282 73 T C -0.176 174.489 174.700 -0.057 0.000 1.003 73 T CA -0.575 61.477 62.100 -0.080 0.000 1.005 73 T CB 1.068 69.902 68.868 -0.057 0.000 1.097 73 T HN 0.196 nan 8.240 nan 0.000 0.532 74 V N -0.447 119.441 119.914 -0.042 0.000 2.924 74 V HA 0.672 4.783 4.120 -0.016 0.000 0.300 74 V C -0.005 176.077 176.094 -0.021 0.000 1.227 74 V CA -1.454 60.827 62.300 -0.031 0.000 0.954 74 V CB 1.540 33.344 31.823 -0.031 0.000 1.055 74 V HN 1.325 nan 8.190 nan 0.000 0.429 75 A N 3.203 126.012 122.820 -0.018 0.000 2.655 75 A HA 0.556 4.867 4.320 -0.016 0.000 0.297 75 A C 1.230 178.807 177.584 -0.011 0.000 1.461 75 A CA 0.683 52.712 52.037 -0.013 0.000 1.146 75 A CB -0.713 18.280 19.000 -0.011 0.000 1.108 75 A HN 2.443 nan 8.150 nan 0.000 0.550 76 S N 0.915 116.610 115.700 -0.009 0.000 2.981 76 S HA -0.196 4.264 4.470 -0.016 0.000 0.274 76 S C 0.400 174.993 174.600 -0.010 0.000 1.297 76 S CA 1.471 59.666 58.200 -0.008 0.000 1.266 76 S CB -2.718 60.478 63.200 -0.006 0.000 1.542 76 S HN 1.262 nan 8.310 nan 0.000 0.674 77 T N 2.673 117.219 114.554 -0.014 0.000 2.891 77 T HA 0.488 4.829 4.350 -0.016 0.000 0.258 77 T C 1.594 176.282 174.700 -0.020 0.000 0.942 77 T CA 0.841 62.930 62.100 -0.019 0.000 1.200 77 T CB 0.908 69.763 68.868 -0.023 0.000 0.922 77 T HN 0.877 nan 8.240 nan 0.000 0.585 78 K N 2.030 122.419 120.400 -0.020 0.000 2.155 78 K HA 0.086 4.397 4.320 -0.016 0.000 0.203 78 K C 1.309 177.887 176.600 -0.036 0.000 1.052 78 K CA 1.051 57.325 56.287 -0.021 0.000 0.948 78 K CB -0.098 32.392 32.500 -0.016 0.000 0.728 78 K HN 0.707 nan 8.250 nan 0.000 0.448 79 S N -1.776 113.897 115.700 -0.046 0.000 2.599 79 S HA 0.556 5.017 4.470 -0.016 0.000 0.287 79 S C 0.479 175.016 174.600 -0.105 0.000 1.105 79 S CA -0.526 57.630 58.200 -0.074 0.000 0.899 79 S CB 1.616 64.782 63.200 -0.057 0.000 1.100 79 S HN 0.165 nan 8.310 nan 0.000 0.482 80 L N 0.885 121.999 121.223 -0.181 0.000 2.240 80 L HA 0.253 4.584 4.340 -0.016 0.000 0.211 80 L C 1.946 178.654 176.870 -0.271 0.000 1.106 80 L CA 1.728 56.391 54.840 -0.296 0.000 0.793 80 L CB -0.935 40.809 42.059 -0.524 0.000 0.927 80 L HN 0.833 nan 8.230 nan 0.000 0.446 81 E N 0.042 120.150 120.200 -0.153 0.000 2.204 81 E HA -0.220 4.120 4.350 -0.016 0.000 0.194 81 E C 1.829 178.447 176.600 0.030 0.000 0.989 81 E CA 1.259 57.662 56.400 0.005 0.000 0.824 81 E CB -0.174 29.547 29.700 0.035 0.000 0.756 81 E HN 0.739 nan 8.360 nan 0.000 0.477 82 E N 0.263 120.458 120.200 -0.007 0.000 2.481 82 E HA -0.085 4.256 4.350 -0.016 0.000 0.195 82 E C 1.249 177.855 176.600 0.009 0.000 1.047 82 E CA 0.271 56.673 56.400 0.005 0.000 0.867 82 E CB 0.015 29.711 29.700 -0.006 0.000 0.858 82 E HN 0.158 nan 8.360 nan 0.000 0.513 83 L N 0.751 121.977 121.223 0.006 0.000 2.395 83 L HA 0.225 4.555 4.340 -0.016 0.000 0.218 83 L C 1.108 178.017 176.870 0.065 0.000 1.130 83 L CA 1.387 56.241 54.840 0.023 0.000 0.826 83 L CB 0.121 42.184 42.059 0.007 0.000 0.941 83 L HN 0.415 nan 8.230 nan 0.000 0.451 84 G N -2.051 106.813 108.800 0.106 0.000 2.347 84 G HA2 0.081 4.031 3.960 -0.016 0.000 0.341 84 G HA3 0.081 4.031 3.960 -0.016 0.000 0.341 84 G C -0.648 174.379 174.900 0.212 0.000 1.287 84 G CA -0.398 44.774 45.100 0.120 0.000 0.984 84 G HN 0.211 nan 8.290 nan 0.000 0.526 85 S N -0.052 115.711 115.700 0.105 0.000 2.608 85 S HA 0.593 5.054 4.470 -0.016 0.000 0.261 85 S C -1.132 173.374 174.600 -0.156 0.000 1.314 85 S CA -0.076 58.125 58.200 0.002 0.000 0.992 85 S CB 1.784 64.958 63.200 -0.043 0.000 0.935 85 S HN 0.415 nan 8.310 nan 0.000 0.564 86 P HA -0.086 nan 4.420 nan 0.000 0.217 86 P C 1.541 178.703 177.300 -0.229 0.000 1.150 86 P CA 0.928 63.594 63.100 -0.724 0.000 0.832 86 P CB -0.010 31.185 31.700 -0.841 0.000 0.787 87 E N 0.464 120.568 120.200 -0.159 0.000 2.051 87 E HA -0.227 4.114 4.350 -0.016 0.000 0.192 87 E C 1.825 178.395 176.600 -0.050 0.000 0.991 87 E CA 1.365 57.716 56.400 -0.081 0.000 0.799 87 E CB -0.214 29.449 29.700 -0.061 0.000 0.748 87 E HN 0.330 nan 8.360 nan 0.000 0.449 88 E N -0.131 120.048 120.200 -0.035 0.000 2.077 88 E HA -0.147 4.193 4.350 -0.016 0.000 0.193 88 E C 2.251 178.855 176.600 0.008 0.000 0.989 88 E CA 1.199 57.595 56.400 -0.008 0.000 0.800 88 E CB 0.068 29.774 29.700 0.010 0.000 0.746 88 E HN 0.104 nan 8.360 nan 0.000 0.452 89 V N 0.896 120.836 119.914 0.042 0.000 2.295 89 V HA -0.205 3.906 4.120 -0.016 0.000 0.246 89 V C 2.365 178.467 176.094 0.013 0.000 1.049 89 V CA 1.993 64.336 62.300 0.072 0.000 1.024 89 V CB -1.044 30.911 31.823 0.221 0.000 0.648 89 V HN 0.422 nan 8.190 nan 0.000 0.447 90 G N -0.215 108.578 108.800 -0.012 0.000 2.491 90 G HA2 -0.318 3.632 3.960 -0.016 0.000 0.218 90 G HA3 -0.318 3.632 3.960 -0.016 0.000 0.218 90 G C 1.284 176.129 174.900 -0.091 0.000 1.180 90 G CA 1.211 46.273 45.100 -0.063 0.000 0.774 90 G HN 0.488 nan 8.290 nan 0.000 0.562 91 D N -0.137 120.226 120.400 -0.062 0.000 2.149 91 D HA -0.084 4.546 4.640 -0.016 0.000 0.198 91 D C 2.441 178.701 176.300 -0.068 0.000 0.990 91 D CA 0.802 54.765 54.000 -0.062 0.000 0.839 91 D CB -0.141 40.635 40.800 -0.041 0.000 0.948 91 D HN 0.329 nan 8.370 nan 0.000 0.460 92 R N -0.097 120.371 120.500 -0.053 0.000 2.075 92 R HA -0.044 4.287 4.340 -0.016 0.000 0.226 92 R C 2.360 178.617 176.300 -0.072 0.000 1.114 92 R CA 0.318 56.388 56.100 -0.049 0.000 0.972 92 R CB -0.338 29.946 30.300 -0.027 0.000 0.869 92 R HN 0.077 nan 8.270 nan 0.000 0.437 93 L N 1.124 122.293 121.223 -0.090 0.000 2.021 93 L HA -0.215 4.116 4.340 -0.016 0.000 0.215 93 L C 1.801 178.564 176.870 -0.179 0.000 1.074 93 L CA 1.849 56.608 54.840 -0.134 0.000 0.760 93 L CB -0.347 41.609 42.059 -0.172 0.000 0.889 93 L HN 0.233 nan 8.230 nan 0.000 0.433 94 L N -1.224 119.875 121.223 -0.206 0.000 2.095 94 L HA -0.124 4.207 4.340 -0.016 0.000 0.204 94 L C 2.756 179.557 176.870 -0.114 0.000 1.080 94 L CA 1.233 55.953 54.840 -0.199 0.000 0.759 94 L CB -0.521 41.416 42.059 -0.202 0.000 0.914 94 L HN 0.283 nan 8.230 nan 0.000 0.439 95 R N 0.614 121.060 120.500 -0.089 0.000 2.083 95 R HA -0.162 4.169 4.340 -0.016 0.000 0.237 95 R C 1.988 178.255 176.300 -0.055 0.000 1.137 95 R CA 1.981 58.044 56.100 -0.061 0.000 0.951 95 R CB -0.007 30.263 30.300 -0.050 0.000 0.851 95 R HN 0.329 nan 8.270 nan 0.000 0.434 96 N N -1.094 117.570 118.700 -0.059 0.000 2.439 96 N HA 0.056 4.786 4.740 -0.016 0.000 0.176 96 N C 1.189 176.668 175.510 -0.051 0.000 1.029 96 N CA 0.880 53.900 53.050 -0.049 0.000 0.886 96 N CB 0.344 38.804 38.487 -0.044 0.000 1.057 96 N HN 0.163 nan 8.380 nan 0.000 0.437 97 I N 0.329 120.859 120.570 -0.066 0.000 3.132 97 I HA 0.124 4.285 4.170 -0.016 0.000 0.255 97 I C 1.922 178.003 176.117 -0.059 0.000 1.118 97 I CA 0.262 61.526 61.300 -0.061 0.000 1.463 97 I CB -0.676 37.285 38.000 -0.065 0.000 1.356 97 I HN -0.099 nan 8.210 nan 0.000 0.463 98 I N 1.349 121.867 120.570 -0.087 0.000 2.233 98 I HA -0.076 4.085 4.170 -0.016 0.000 0.243 98 I C 1.232 177.328 176.117 -0.035 0.000 1.093 98 I CA 1.079 62.342 61.300 -0.060 0.000 1.380 98 I CB -0.758 37.176 38.000 -0.111 0.000 1.067 98 I HN 0.118 nan 8.210 nan 0.000 0.413 99 A N 2.288 125.077 122.820 -0.052 0.000 3.105 99 A HA 0.572 4.883 4.320 -0.016 0.000 0.336 99 A C -2.491 175.072 177.584 -0.036 0.000 1.042 99 A CA -1.038 50.980 52.037 -0.033 0.000 0.851 99 A CB -0.131 18.852 19.000 -0.028 0.000 1.068 99 A HN 0.039 nan 8.150 nan 0.000 0.477 100 P HA 0.506 nan 4.420 nan 0.000 0.280 100 P C 0.930 178.215 177.300 -0.024 0.000 1.272 100 P CA 0.788 63.869 63.100 -0.031 0.000 0.819 100 P CB 1.219 32.901 31.700 -0.029 0.000 1.122 101 S N -1.173 114.514 115.700 -0.023 0.000 4.054 101 S HA -0.255 4.206 4.470 -0.016 0.000 0.618 101 S C 0.337 174.927 174.600 -0.017 0.000 2.026 101 S CA 1.305 59.494 58.200 -0.019 0.000 4.205 101 S CB -2.505 60.685 63.200 -0.017 0.000 0.233 101 S HN 0.863 nan 8.310 nan 0.000 0.612 102 E N 0.472 120.663 120.200 -0.015 0.000 2.186 102 E HA 0.688 5.029 4.350 -0.016 0.000 0.255 102 E C 0.038 176.631 176.600 -0.013 0.000 0.881 102 E CA 0.067 56.459 56.400 -0.013 0.000 0.752 102 E CB 1.438 31.132 29.700 -0.011 0.000 1.176 102 E HN 1.451 nan 8.360 nan 0.000 0.421 103 S N 1.660 117.352 115.700 -0.013 0.000 2.561 103 S HA 0.452 4.913 4.470 -0.016 0.000 0.245 103 S C 1.685 176.280 174.600 -0.009 0.000 1.001 103 S CA 1.137 59.330 58.200 -0.012 0.000 1.002 103 S CB -0.685 62.508 63.200 -0.013 0.000 0.805 103 S HN 1.951 nan 8.310 nan 0.000 0.458 104 G N 2.414 111.208 108.800 -0.009 0.000 2.550 104 G HA2 -0.327 3.624 3.960 -0.016 0.000 0.233 104 G HA3 -0.327 3.624 3.960 -0.016 0.000 0.233 104 G C 0.158 175.053 174.900 -0.009 0.000 1.170 104 G CA 0.304 45.399 45.100 -0.008 0.000 0.693 104 G HN 0.838 nan 8.290 nan 0.000 0.512 105 R N 0.768 121.262 120.500 -0.009 0.000 2.457 105 R HA 0.715 5.046 4.340 -0.016 0.000 0.284 105 R C 0.282 176.575 176.300 -0.011 0.000 1.024 105 R CA 0.112 56.207 56.100 -0.008 0.000 1.025 105 R CB 1.504 31.801 30.300 -0.005 0.000 1.063 105 R HN 0.632 nan 8.270 nan 0.000 0.493 106 S N 0.622 116.316 115.700 -0.011 0.000 2.704 106 S HA 0.706 5.166 4.470 -0.016 0.000 0.305 106 S C -0.399 174.193 174.600 -0.012 0.000 1.107 106 S CA -0.513 57.678 58.200 -0.014 0.000 0.993 106 S CB 1.733 64.924 63.200 -0.015 0.000 1.110 106 S HN 0.902 nan 8.310 nan 0.000 0.534 107 S N -0.661 115.029 115.700 -0.017 0.000 2.596 107 S HA 0.842 5.303 4.470 -0.016 0.000 0.270 107 S C -1.263 173.325 174.600 -0.020 0.000 1.155 107 S CA -0.610 57.584 58.200 -0.010 0.000 0.827 107 S CB 1.127 64.321 63.200 -0.010 0.000 1.130 107 S HN 1.985 nan 8.310 nan 0.000 0.467 108 A N 1.141 123.952 122.820 -0.015 0.000 2.402 108 A HA 0.683 4.994 4.320 -0.016 0.000 0.291 108 A C -1.270 176.306 177.584 -0.013 0.000 1.051 108 A CA -0.586 51.434 52.037 -0.028 0.000 0.716 108 A CB 1.227 20.199 19.000 -0.048 0.000 1.223 108 A HN 1.238 nan 8.150 nan 0.000 0.425 109 L N 3.951 125.165 121.223 -0.016 0.000 2.313 109 L HA 0.424 4.755 4.340 -0.016 0.000 0.282 109 L C 0.552 177.415 176.870 -0.011 0.000 1.092 109 L CA 0.183 55.023 54.840 0.000 0.000 0.831 109 L CB 0.005 42.049 42.059 -0.025 0.000 1.159 109 L HN 0.759 nan 8.230 nan 0.000 0.442 110 I N 3.905 124.468 120.570 -0.012 0.000 2.512 110 I HA 0.257 4.418 4.170 -0.016 0.000 0.247 110 I C 0.794 176.917 176.117 0.010 0.000 1.094 110 I CA 0.684 61.971 61.300 -0.022 0.000 1.427 110 I CB -0.057 37.904 38.000 -0.066 0.000 1.149 110 I HN 0.724 nan 8.210 nan 0.000 0.438 111 A N 0.411 123.249 122.820 0.029 0.000 2.572 111 A HA 0.854 5.164 4.320 -0.016 0.000 0.295 111 A C -1.464 176.143 177.584 0.038 0.000 1.072 111 A CA -0.328 51.730 52.037 0.034 0.000 0.691 111 A CB 1.490 20.521 19.000 0.052 0.000 1.291 111 A HN 0.160 nan 8.150 nan 0.000 0.404 112 A N 0.607 123.432 122.820 0.009 0.000 2.402 112 A HA 0.853 5.164 4.320 -0.016 0.000 0.291 112 A C -0.462 177.091 177.584 -0.052 0.000 1.051 112 A CA 0.090 52.114 52.037 -0.021 0.000 0.716 112 A CB 1.454 20.416 19.000 -0.063 0.000 1.223 112 A HN 1.637 nan 8.150 nan 0.000 0.425 113 T N 0.400 114.930 114.554 -0.040 0.000 2.787 113 T HA 0.795 5.136 4.350 -0.016 0.000 0.297 113 T C -0.623 174.070 174.700 -0.012 0.000 1.221 113 T CA 0.283 62.366 62.100 -0.029 0.000 1.006 113 T CB 1.514 70.400 68.868 0.029 0.000 1.328 113 T HN 1.664 nan 8.240 nan 0.000 0.509 114 S N 1.244 116.968 115.700 0.041 0.000 2.542 114 S HA 0.786 5.247 4.470 -0.016 0.000 0.293 114 S C -0.958 173.746 174.600 0.175 0.000 1.089 114 S CA -0.815 57.489 58.200 0.173 0.000 0.961 114 S CB 2.080 65.410 63.200 0.216 0.000 1.062 114 S HN 0.760 nan 8.310 nan 0.000 0.483 115 Q N 0.365 120.306 119.800 0.234 0.000 2.445 115 Q HA 0.581 4.912 4.340 -0.016 0.000 0.281 115 Q C -1.307 174.831 176.000 0.230 0.000 1.101 115 Q CA -0.972 54.948 55.803 0.196 0.000 0.833 115 Q CB 2.176 31.018 28.738 0.172 0.000 1.416 115 Q HN 0.654 nan 8.270 nan 0.000 0.451 116 K N 0.399 120.908 120.400 0.181 0.000 2.471 116 K HA 0.748 5.059 4.320 -0.016 0.000 0.252 116 K C -1.637 175.062 176.600 0.165 0.000 0.938 116 K CA -0.448 55.951 56.287 0.186 0.000 0.796 116 K CB 2.094 34.666 32.500 0.120 0.000 1.161 116 K HN 0.578 nan 8.250 nan 0.000 0.425 117 A N 2.413 125.367 122.820 0.224 0.000 2.414 117 A HA 0.738 5.049 4.320 -0.016 0.000 0.306 117 A C 0.158 177.841 177.584 0.165 0.000 1.054 117 A CA 0.320 52.446 52.037 0.148 0.000 0.724 117 A CB 0.664 19.703 19.000 0.065 0.000 1.267 117 A HN 0.959 nan 8.150 nan 0.000 0.418 118 D N -0.023 120.437 120.400 0.101 0.000 3.292 118 D HA -0.068 4.562 4.640 -0.016 0.000 0.175 118 D C 0.718 177.061 176.300 0.071 0.000 1.192 118 D CA 2.516 56.562 54.000 0.078 0.000 1.026 118 D CB -1.316 39.533 40.800 0.081 0.000 0.538 118 D HN 2.027 nan 8.370 nan 0.000 0.566 119 D N 0.180 120.611 120.400 0.052 0.000 2.460 119 D HA 0.439 5.070 4.640 -0.016 0.000 0.229 119 D C 0.453 176.760 176.300 0.012 0.000 1.170 119 D CA 0.696 54.715 54.000 0.031 0.000 0.827 119 D CB -0.005 40.805 40.800 0.017 0.000 0.973 119 D HN 0.496 nan 8.370 nan 0.000 0.496 120 K N 0.181 120.596 120.400 0.024 0.000 2.270 120 K HA 0.463 4.774 4.320 -0.016 0.000 0.255 120 K C -0.670 175.893 176.600 -0.063 0.000 0.936 120 K CA -0.427 55.807 56.287 -0.087 0.000 0.809 120 K CB 1.993 34.369 32.500 -0.207 0.000 1.131 120 K HN 0.157 nan 8.250 nan 0.000 0.427 121 T N 3.113 117.583 114.554 -0.139 0.000 2.780 121 T HA 0.310 4.650 4.350 -0.016 0.000 0.294 121 T C -0.548 174.020 174.700 -0.219 0.000 0.949 121 T CA -0.065 62.001 62.100 -0.057 0.000 1.074 121 T CB -0.053 68.795 68.868 -0.034 0.000 0.910 121 T HN 0.197 nan 8.240 nan 0.000 0.501 122 Y N 2.046 122.394 120.300 0.079 0.000 2.361 122 Y HA 0.441 4.982 4.550 -0.014 0.000 0.332 122 Y C -0.092 175.979 175.900 0.285 0.000 1.101 122 Y CA -1.123 57.052 58.100 0.125 0.000 1.137 122 Y CB 0.889 39.443 38.460 0.157 0.000 1.207 122 Y HN 0.462 nan 8.280 nan 0.000 0.463 123 Y N 3.481 123.903 120.300 0.203 0.000 2.320 123 Y HA 0.351 4.891 4.550 -0.016 0.000 0.334 123 Y C -0.113 175.890 175.900 0.171 0.000 1.055 123 Y CA -1.693 56.497 58.100 0.150 0.000 1.143 123 Y CB 0.814 39.331 38.460 0.094 0.000 1.193 123 Y HN 0.315 nan 8.280 nan 0.000 0.477 124 I N 6.190 126.921 120.570 0.269 0.000 2.389 124 I HA 0.361 4.522 4.170 -0.016 0.000 0.288 124 I C -0.694 175.515 176.117 0.153 0.000 0.999 124 I CA -0.747 60.675 61.300 0.203 0.000 1.129 124 I CB 1.266 39.370 38.000 0.173 0.000 1.288 124 I HN 0.394 nan 8.210 nan 0.000 0.444 125 L N 5.497 126.827 121.223 0.177 0.000 2.385 125 L HA 0.551 4.882 4.340 -0.016 0.000 0.273 125 L C -0.092 176.926 176.870 0.247 0.000 0.990 125 L CA -0.513 54.436 54.840 0.182 0.000 0.821 125 L CB 2.560 44.716 42.059 0.162 0.000 1.279 125 L HN 0.547 nan 8.230 nan 0.000 0.412 126 E N 2.682 122.994 120.200 0.187 0.000 2.171 126 E HA 0.580 4.920 4.350 -0.016 0.000 0.271 126 E C -1.871 174.767 176.600 0.064 0.000 0.916 126 E CA -0.604 55.841 56.400 0.074 0.000 0.774 126 E CB 1.694 31.442 29.700 0.079 0.000 1.128 126 E HN 0.500 nan 8.360 nan 0.000 0.403 127 Y N 0.287 120.423 120.300 -0.273 0.000 2.581 127 Y HA 0.731 5.272 4.550 -0.015 0.000 0.337 127 Y C -1.315 174.305 175.900 -0.465 0.000 1.108 127 Y CA -1.359 56.563 58.100 -0.297 0.000 1.033 127 Y CB 0.798 39.157 38.460 -0.168 0.000 1.318 127 Y HN 0.429 nan 8.280 nan 0.000 0.459 128 A N 1.533 124.189 122.820 -0.273 0.000 2.325 128 A HA 0.846 5.156 4.320 -0.016 0.000 0.333 128 A C -1.469 176.067 177.584 -0.080 0.000 1.155 128 A CA -0.887 50.969 52.037 -0.301 0.000 0.814 128 A CB 1.385 20.224 19.000 -0.270 0.000 1.206 128 A HN 0.756 nan 8.150 nan 0.000 0.482 129 V N 1.987 121.856 119.914 -0.074 0.000 2.525 129 V HA 0.455 4.566 4.120 -0.016 0.000 0.299 129 V C -0.173 175.908 176.094 -0.023 0.000 1.034 129 V CA -0.399 61.897 62.300 -0.007 0.000 0.863 129 V CB 1.884 33.729 31.823 0.036 0.000 0.999 129 V HN 0.980 nan 8.190 nan 0.000 0.423 130 T N 6.216 120.760 114.554 -0.017 0.000 2.867 130 T HA 0.691 5.031 4.350 -0.016 0.000 0.282 130 T C -0.336 174.359 174.700 -0.008 0.000 1.000 130 T CA -0.331 61.760 62.100 -0.014 0.000 1.042 130 T CB 1.220 70.079 68.868 -0.016 0.000 0.973 130 T HN 0.590 nan 8.240 nan 0.000 0.465 131 L N 1.100 122.319 121.223 -0.006 0.000 2.502 131 L HA 0.527 4.857 4.340 -0.016 0.000 0.249 131 L C -2.368 174.500 176.870 -0.004 0.000 1.446 131 L CA -1.727 53.111 54.840 -0.004 0.000 0.887 131 L CB -0.185 41.874 42.059 -0.001 0.000 1.126 131 L HN 0.306 nan 8.230 nan 0.000 0.509 139 Q N 1.852 121.651 119.800 -0.002 0.000 2.314 139 Q HA 0.606 4.936 4.340 -0.016 0.000 0.259 139 Q C -0.394 175.605 176.000 -0.002 0.000 0.951 139 Q CA -0.062 55.741 55.803 -0.000 0.000 0.909 139 Q CB 0.863 29.602 28.738 0.001 0.000 1.236 139 Q HN 0.692 nan 8.270 nan 0.000 0.444 140 Q N 2.993 122.792 119.800 -0.002 0.000 2.259 140 Q HA 0.487 4.817 4.340 -0.016 0.000 0.249 140 Q C -0.647 175.350 176.000 -0.006 0.000 0.914 140 Q CA -0.493 55.305 55.803 -0.010 0.000 0.904 140 Q CB 1.210 29.942 28.738 -0.011 0.000 1.213 140 Q HN 0.414 nan 8.270 nan 0.000 0.428 141 R N 1.195 121.680 120.500 -0.026 0.000 2.740 141 R HA 0.462 4.793 4.340 -0.016 0.000 0.282 141 R C -1.236 175.005 176.300 -0.099 0.000 0.969 141 R CA -0.865 55.221 56.100 -0.024 0.000 0.918 141 R CB 1.593 31.883 30.300 -0.016 0.000 1.175 141 R HN 0.713 nan 8.270 nan 0.000 0.464 142 H N 0.651 119.584 119.070 -0.228 0.000 2.495 142 H HA 0.492 5.039 4.556 -0.015 0.000 0.348 142 H C -0.963 174.018 175.328 -0.578 0.000 1.113 142 H CA -0.517 55.214 56.048 -0.528 0.000 1.195 142 H CB 1.224 30.496 29.762 -0.816 0.000 1.521 142 H HN 0.482 nan 8.280 nan 0.000 0.509 143 N N 2.583 120.884 118.700 -0.665 0.000 2.455 143 N HA 0.479 5.209 4.740 -0.016 0.000 0.278 143 N C -2.009 173.189 175.510 -0.520 0.000 1.291 143 N CA -0.761 51.926 53.050 -0.605 0.000 0.780 143 N CB 2.123 39.897 38.487 -1.189 0.000 1.520 143 N HN 0.293 nan 8.380 nan 0.000 0.486 144 L N 0.223 121.345 121.223 -0.168 0.000 2.464 144 L HA 0.701 5.032 4.340 -0.016 0.000 0.266 144 L C -1.250 175.674 176.870 0.090 0.000 0.965 144 L CA -0.183 54.684 54.840 0.045 0.000 0.833 144 L CB 1.859 44.078 42.059 0.265 0.000 1.296 144 L HN 0.597 nan 8.230 nan 0.000 0.405 145 S N 1.455 117.266 115.700 0.185 0.000 2.570 145 S HA 0.782 5.242 4.470 -0.016 0.000 0.286 145 S C -1.149 173.525 174.600 0.124 0.000 1.099 145 S CA -0.631 57.651 58.200 0.137 0.000 0.913 145 S CB 1.952 65.285 63.200 0.221 0.000 1.085 145 S HN 0.586 nan 8.310 nan 0.000 0.480 146 S N 1.548 117.282 115.700 0.058 0.000 2.561 146 S HA 0.742 5.203 4.470 -0.016 0.000 0.303 146 S C -1.130 173.628 174.600 0.262 0.000 1.110 146 S CA -0.616 57.707 58.200 0.206 0.000 1.034 146 S CB 0.094 63.454 63.200 0.266 0.000 1.010 146 S HN 0.563 nan 8.310 nan 0.000 0.482 147 I N 3.428 124.193 120.570 0.325 0.000 2.509 147 I HA 0.791 4.951 4.170 -0.016 0.000 0.293 147 I C -0.198 176.044 176.117 0.207 0.000 1.020 147 I CA -0.630 60.826 61.300 0.260 0.000 1.088 147 I CB 2.050 40.146 38.000 0.159 0.000 1.267 147 I HN 0.756 nan 8.210 nan 0.000 0.430 148 A N 5.002 127.903 122.820 0.135 0.000 2.517 148 A HA 0.760 5.071 4.320 -0.016 0.000 0.297 148 A C -1.294 176.267 177.584 -0.038 0.000 1.050 148 A CA -0.524 51.419 52.037 -0.158 0.000 0.694 148 A CB 1.545 20.212 19.000 -0.554 0.000 1.277 148 A HN 0.358 nan 8.150 nan 0.000 0.400 149 V N 2.005 121.852 119.914 -0.112 0.000 2.481 149 V HA 0.793 4.903 4.120 -0.016 0.000 0.286 149 V C 0.417 176.498 176.094 -0.020 0.000 1.042 149 V CA 0.304 62.601 62.300 -0.006 0.000 0.928 149 V CB 1.333 33.126 31.823 -0.049 0.000 0.986 149 V HN 1.410 nan 8.190 nan 0.000 0.462 150 S N 4.139 119.899 115.700 0.100 0.000 2.543 150 S HA 0.632 5.092 4.470 -0.016 0.000 0.273 150 S C -0.385 174.298 174.600 0.139 0.000 1.152 150 S CA -0.968 57.266 58.200 0.057 0.000 0.910 150 S CB 1.484 64.663 63.200 -0.035 0.000 1.105 150 S HN 0.765 nan 8.310 nan 0.000 0.465 151 R N 1.652 122.196 120.500 0.074 0.000 3.332 151 R HA -0.134 4.197 4.340 -0.016 0.000 0.263 151 R C 1.071 177.409 176.300 0.064 0.000 1.053 151 R CA 0.759 56.902 56.100 0.073 0.000 0.705 151 R CB -2.176 28.183 30.300 0.099 0.000 1.166 151 R HN 2.262 nan 8.270 nan 0.000 0.427 152 G N -0.157 108.666 108.800 0.039 0.000 2.198 152 G HA2 -0.369 3.582 3.960 -0.016 0.000 0.260 152 G HA3 -0.369 3.582 3.960 -0.016 0.000 0.260 152 G C -0.093 174.802 174.900 -0.008 0.000 1.025 152 G CA 1.050 46.157 45.100 0.011 0.000 0.769 152 G HN 0.419 nan 8.290 nan 0.000 0.507 153 K N -1.006 119.399 120.400 0.008 0.000 2.502 153 K HA 0.621 4.932 4.320 -0.016 0.000 0.257 153 K C -0.520 176.028 176.600 -0.086 0.000 0.938 153 K CA -0.975 55.250 56.287 -0.103 0.000 0.819 153 K CB 2.988 35.358 32.500 -0.216 0.000 1.333 153 K HN 0.047 nan 8.250 nan 0.000 0.434 154 V N 2.377 122.182 119.914 -0.182 0.000 2.483 154 V HA 0.394 4.505 4.120 -0.016 0.000 0.295 154 V C -1.159 174.828 176.094 -0.178 0.000 1.035 154 V CA -0.742 61.514 62.300 -0.074 0.000 0.896 154 V CB 0.659 32.446 31.823 -0.060 0.000 0.986 154 V HN 0.602 nan 8.190 nan 0.000 0.447 155 Y N 1.455 121.775 120.300 0.032 0.000 2.331 155 Y HA 0.543 5.084 4.550 -0.015 0.000 0.334 155 Y C 0.476 176.452 175.900 0.126 0.000 0.960 155 Y CA -0.601 57.549 58.100 0.083 0.000 1.130 155 Y CB 2.242 40.789 38.460 0.145 0.000 1.164 155 Y HN 0.547 nan 8.280 nan 0.000 0.458 156 T N 5.467 120.090 114.554 0.115 0.000 2.809 156 T HA 0.375 4.715 4.350 -0.016 0.000 0.296 156 T C -0.726 173.844 174.700 -0.216 0.000 1.015 156 T CA -0.535 61.562 62.100 -0.004 0.000 0.954 156 T CB 0.436 69.293 68.868 -0.019 0.000 0.950 156 T HN 0.486 nan 8.240 nan 0.000 0.450 157 L N 2.941 123.836 121.223 -0.547 0.000 2.334 157 L HA 0.768 5.098 4.340 -0.016 0.000 0.277 157 L C -0.417 176.214 176.870 -0.398 0.000 1.075 157 L CA 0.070 54.457 54.840 -0.755 0.000 0.804 157 L CB 1.097 42.233 42.059 -1.539 0.000 1.174 157 L HN 0.530 nan 8.230 nan 0.000 0.438 158 S N 3.293 118.813 115.700 -0.300 0.000 2.572 158 S HA 0.624 5.084 4.470 -0.016 0.000 0.274 158 S C -1.046 173.465 174.600 -0.147 0.000 1.150 158 S CA -0.635 57.489 58.200 -0.127 0.000 0.944 158 S CB 1.921 65.112 63.200 -0.017 0.000 1.071 158 S HN 0.602 nan 8.310 nan 0.000 0.479 159 V N 0.230 120.089 119.914 -0.092 0.000 2.864 159 V HA 1.020 5.131 4.120 -0.016 0.000 0.314 159 V C -0.157 176.013 176.094 0.127 0.000 1.073 159 V CA -0.672 61.572 62.300 -0.092 0.000 0.956 159 V CB 1.758 33.390 31.823 -0.318 0.000 1.023 159 V HN 0.761 nan 8.190 nan 0.000 0.435 160 S N 1.209 117.080 115.700 0.287 0.000 2.535 160 S HA 0.885 5.346 4.470 -0.016 0.000 0.272 160 S C -0.786 174.095 174.600 0.468 0.000 1.149 160 S CA 0.252 58.641 58.200 0.315 0.000 0.888 160 S CB 1.576 64.841 63.200 0.109 0.000 1.110 160 S HN 2.135 nan 8.310 nan 0.000 0.463 161 A N 4.136 127.178 122.820 0.370 0.000 2.556 161 A HA 0.930 5.241 4.320 -0.016 0.000 0.294 161 A C -3.206 174.469 177.584 0.152 0.000 1.091 161 A CA -1.770 50.426 52.037 0.265 0.000 0.704 161 A CB 1.292 20.406 19.000 0.190 0.000 1.300 161 A HN 0.537 nan 8.150 nan 0.000 0.406 162 P HA 0.090 nan 4.420 nan 0.000 0.268 162 P C 0.654 178.008 177.300 0.091 0.000 1.205 162 P CA 0.128 63.268 63.100 0.067 0.000 0.771 162 P CB 0.623 32.348 31.700 0.042 0.000 0.858 163 E N 2.309 122.554 120.200 0.074 0.000 2.136 163 E HA -0.281 4.059 4.350 -0.016 0.000 0.202 163 E C 1.575 178.234 176.600 0.098 0.000 1.019 163 E CA 1.601 58.056 56.400 0.093 0.000 0.819 163 E CB -0.225 29.509 29.700 0.056 0.000 0.739 163 E HN 0.606 nan 8.360 nan 0.000 0.458 164 E N -0.036 120.201 120.200 0.061 0.000 2.097 164 E HA -0.196 4.145 4.350 -0.016 0.000 0.196 164 E C 1.770 178.393 176.600 0.038 0.000 1.000 164 E CA 0.894 57.319 56.400 0.043 0.000 0.804 164 E CB 0.144 29.859 29.700 0.024 0.000 0.740 164 E HN 0.035 nan 8.360 nan 0.000 0.454 165 R N -0.097 120.426 120.500 0.038 0.000 2.310 165 R HA -0.049 4.282 4.340 -0.016 0.000 0.202 165 R C 1.775 178.050 176.300 -0.042 0.000 0.933 165 R CA 0.067 56.161 56.100 -0.010 0.000 1.054 165 R CB -0.375 29.915 30.300 -0.017 0.000 0.985 165 R HN 0.509 nan 8.270 nan 0.000 0.489 166 W N 2.952 124.139 121.300 -0.188 0.000 2.332 166 W HA -0.129 4.523 4.660 -0.014 0.000 0.321 166 W C -1.146 175.205 176.519 -0.279 0.000 1.219 166 W CA 1.426 58.592 57.345 -0.298 0.000 1.277 166 W CB -1.009 28.226 29.460 -0.375 0.000 1.161 166 W HN 0.013 nan 8.180 nan 0.000 0.476 167 P HA -0.215 nan 4.420 nan 0.000 0.216 167 P C 1.373 178.468 177.300 -0.342 0.000 1.150 167 P CA 2.516 65.434 63.100 -0.303 0.000 0.843 167 P CB -0.360 31.276 31.700 -0.107 0.000 0.787 168 K N -0.546 119.697 120.400 -0.261 0.000 2.148 168 K HA -0.049 4.262 4.320 -0.016 0.000 0.204 168 K C 1.765 178.179 176.600 -0.311 0.000 1.050 168 K CA 1.758 57.911 56.287 -0.223 0.000 0.942 168 K CB -0.553 31.864 32.500 -0.139 0.000 0.724 168 K HN 0.222 nan 8.250 nan 0.000 0.446 169 V N -1.666 117.948 119.914 -0.500 0.000 3.644 169 V HA 0.041 4.152 4.120 -0.016 0.000 0.267 169 V C 2.009 177.608 176.094 -0.825 0.000 1.277 169 V CA 0.592 62.505 62.300 -0.645 0.000 1.096 169 V CB 0.096 31.335 31.823 -0.972 0.000 0.828 169 V HN 0.189 nan 8.190 nan 0.000 0.446 170 E N 1.456 121.015 120.200 -1.068 0.000 2.065 170 E HA -0.334 4.007 4.350 -0.016 0.000 0.201 170 E C 1.706 177.997 176.600 -0.514 0.000 1.016 170 E CA 2.453 58.121 56.400 -1.220 0.000 0.818 170 E CB -0.209 28.802 29.700 -1.149 0.000 0.749 170 E HN 0.669 nan 8.360 nan 0.000 0.453 171 D N -0.216 119.987 120.400 -0.328 0.000 2.194 171 D HA -0.145 4.486 4.640 -0.016 0.000 0.204 171 D C 1.948 178.203 176.300 -0.076 0.000 0.964 171 D CA 0.827 54.733 54.000 -0.156 0.000 0.846 171 D CB -0.262 40.462 40.800 -0.126 0.000 0.962 171 D HN 0.375 nan 8.370 nan 0.000 0.490 172 Q N -0.365 119.397 119.800 -0.063 0.000 2.084 172 Q HA -0.157 4.174 4.340 -0.016 0.000 0.202 172 Q C 1.831 177.925 176.000 0.157 0.000 0.978 172 Q CA 1.057 56.883 55.803 0.039 0.000 0.844 172 Q CB -0.072 28.710 28.738 0.074 0.000 0.898 172 Q HN 0.101 nan 8.270 nan 0.000 0.426 173 F N 1.099 120.970 119.950 -0.133 0.000 2.293 173 F HA -0.063 4.454 4.527 -0.017 0.000 0.300 173 F C 2.050 177.844 175.800 -0.010 0.000 1.086 173 F CA 1.021 58.989 58.000 -0.053 0.000 1.375 173 F CB -0.108 38.863 39.000 -0.049 0.000 1.045 173 F HN 0.061 nan 8.300 nan 0.000 0.516 174 K N -0.741 119.739 120.400 0.132 0.000 2.155 174 K HA -0.081 4.230 4.320 -0.016 0.000 0.203 174 K C 1.931 178.566 176.600 0.058 0.000 1.052 174 K CA 1.629 57.973 56.287 0.095 0.000 0.948 174 K CB -0.430 32.106 32.500 0.061 0.000 0.728 174 K HN 0.170 nan 8.250 nan 0.000 0.448 175 T N 1.900 116.475 114.554 0.036 0.000 2.777 175 T HA -0.087 4.254 4.350 -0.016 0.000 0.266 175 T C 1.939 176.653 174.700 0.023 0.000 1.040 175 T CA 1.034 63.145 62.100 0.019 0.000 1.141 175 T CB -0.187 68.681 68.868 -0.001 0.000 0.868 175 T HN 0.112 nan 8.240 nan 0.000 0.444 176 I N 0.817 121.390 120.570 0.006 0.000 2.127 176 I HA -0.170 3.991 4.170 -0.016 0.000 0.241 176 I C 2.486 178.610 176.117 0.011 0.000 1.075 176 I CA 1.113 62.405 61.300 -0.014 0.000 1.334 176 I CB -0.491 37.418 38.000 -0.150 0.000 1.040 176 I HN 0.075 nan 8.210 nan 0.000 0.405 177 V N 0.674 120.591 119.914 0.005 0.000 2.515 177 V HA -0.211 3.899 4.120 -0.016 0.000 0.250 177 V C 2.424 178.553 176.094 0.059 0.000 1.058 177 V CA 2.110 64.418 62.300 0.013 0.000 1.064 177 V CB -0.533 31.320 31.823 0.050 0.000 0.675 177 V HN 0.610 nan 8.190 nan 0.000 0.461 178 S N 0.054 115.784 115.700 0.049 0.000 2.562 178 S HA -0.059 4.401 4.470 -0.016 0.000 0.221 178 S C 1.851 176.461 174.600 0.015 0.000 0.975 178 S CA 0.749 58.960 58.200 0.019 0.000 0.918 178 S CB -0.221 62.990 63.200 0.019 0.000 0.772 178 S HN 0.681 nan 8.310 nan 0.000 0.531 179 S N 0.361 116.105 115.700 0.074 0.000 2.562 179 S HA 0.219 4.680 4.470 -0.016 0.000 0.221 179 S C 0.191 174.902 174.600 0.185 0.000 0.975 179 S CA -0.595 57.669 58.200 0.106 0.000 0.918 179 S CB -0.783 62.498 63.200 0.136 0.000 0.772 179 S HN 0.424 nan 8.310 nan 0.000 0.531 180 F N 3.776 123.724 119.950 -0.004 0.000 2.541 180 F HA 0.398 4.915 4.527 -0.017 0.000 0.378 180 F C -0.032 175.708 175.800 -0.101 0.000 1.068 180 F CA -0.044 57.970 58.000 0.022 0.000 1.199 180 F CB 0.154 39.142 39.000 -0.021 0.000 1.091 180 F HN -0.028 nan 8.300 nan 0.000 0.555 181 T N 6.160 120.531 114.554 -0.306 0.000 2.841 181 T HA 0.533 4.874 4.350 -0.016 0.000 0.285 181 T C -0.906 173.501 174.700 -0.489 0.000 0.991 181 T CA -0.582 61.351 62.100 -0.277 0.000 0.966 181 T CB 1.489 70.328 68.868 -0.048 0.000 0.962 181 T HN 0.282 nan 8.240 nan 0.000 0.438 182 V N 4.194 123.885 119.914 -0.372 0.000 2.513 182 V HA 0.490 4.601 4.120 -0.016 0.000 0.299 182 V C -0.736 175.184 176.094 -0.290 0.000 1.035 182 V CA -0.927 61.030 62.300 -0.573 0.000 0.889 182 V CB 0.996 32.431 31.823 -0.647 0.000 0.988 182 V HN 0.735 nan 8.190 nan 0.000 0.440 183 Y N 0.000 120.195 120.300 -0.175 0.000 2.660 183 Y HA 0.000 4.540 4.550 -0.017 0.000 0.201 183 Y CA 0.000 58.039 58.100 -0.101 0.000 1.940 183 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 183 Y HN 0.000 nan 8.280 nan 0.000 0.758