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 1tr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE FACKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFCHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.667 175.800 -0.222 0.000 0.967 1 F CA 0.000 57.859 58.000 -0.234 0.000 1.383 1 F CB 0.000 38.915 39.000 -0.142 0.000 1.145 2 A N 3.668 125.847 122.820 -1.069 0.000 2.594 2 A HA 0.906 5.227 4.320 0.001 0.000 0.291 2 A C -1.602 175.550 177.584 -0.720 0.000 1.105 2 A CA -0.651 51.043 52.037 -0.572 0.000 0.694 2 A CB 1.504 20.404 19.000 -0.167 0.000 1.291 2 A HN 0.931 nan 8.150 nan 0.000 0.410 3 C N 0.157 119.322 119.300 -0.225 0.000 2.889 3 C HA 0.922 5.382 4.460 0.001 0.000 0.307 3 C C -0.392 174.725 174.990 0.212 0.000 1.251 3 C CA -0.650 58.344 59.018 -0.040 0.000 1.593 3 C CB 1.838 29.678 27.740 0.167 0.000 2.104 3 C HN 1.067 nan 8.230 nan 0.000 0.476 4 K N -0.297 120.257 120.400 0.257 0.000 2.536 4 K HA 0.769 5.089 4.320 0.001 0.000 0.269 4 K C -0.786 175.985 176.600 0.286 0.000 0.965 4 K CA -0.309 56.146 56.287 0.280 0.000 0.860 4 K CB 1.519 34.124 32.500 0.175 0.000 1.423 4 K HN 0.724 nan 8.250 nan 0.000 0.438 5 T N -2.156 112.562 114.554 0.273 0.000 2.912 5 T HA 0.479 4.829 4.350 0.001 0.000 0.280 5 T C 1.291 176.129 174.700 0.230 0.000 0.989 5 T CA -0.303 61.935 62.100 0.230 0.000 0.995 5 T CB 1.502 70.500 68.868 0.217 0.000 1.077 5 T HN 0.686 nan 8.240 nan 0.000 0.531 6 A N 1.582 124.552 122.820 0.249 0.000 1.978 6 A HA -0.114 4.206 4.320 0.001 0.000 0.220 6 A C 2.092 179.737 177.584 0.103 0.000 1.170 6 A CA 1.835 53.982 52.037 0.184 0.000 0.636 6 A CB -1.128 17.998 19.000 0.210 0.000 0.810 6 A HN 0.956 nan 8.150 nan 0.000 0.448 7 N N -0.993 117.775 118.700 0.113 0.000 2.461 7 N HA 0.210 4.950 4.740 0.001 0.000 0.188 7 N C 0.957 176.510 175.510 0.073 0.000 1.134 7 N CA 1.291 54.390 53.050 0.083 0.000 0.878 7 N CB -0.259 38.282 38.487 0.089 0.000 0.972 7 N HN 0.813 nan 8.380 nan 0.000 0.456 8 G N -1.116 107.735 108.800 0.085 0.000 2.176 8 G HA2 -0.235 3.726 3.960 0.001 0.000 0.232 8 G HA3 -0.235 3.726 3.960 0.001 0.000 0.232 8 G C -0.161 174.794 174.900 0.091 0.000 0.986 8 G CA 0.292 45.434 45.100 0.070 0.000 0.643 8 G HN 0.456 nan 8.290 nan 0.000 0.522 9 T N 1.406 116.039 114.554 0.132 0.000 2.851 9 T HA 0.629 4.980 4.350 0.001 0.000 0.298 9 T C 0.509 175.319 174.700 0.185 0.000 0.977 9 T CA 0.707 62.895 62.100 0.147 0.000 1.126 9 T CB 1.709 70.686 68.868 0.182 0.000 0.916 9 T HN 1.367 nan 8.240 nan 0.000 0.529 10 A N 3.596 126.495 122.820 0.132 0.000 2.337 10 A HA 0.839 5.160 4.320 0.001 0.000 0.331 10 A C -0.542 177.095 177.584 0.087 0.000 1.137 10 A CA -0.859 51.259 52.037 0.134 0.000 0.807 10 A CB 0.804 19.854 19.000 0.084 0.000 1.250 10 A HN 0.852 nan 8.150 nan 0.000 0.468 11 I N 2.917 123.555 120.570 0.112 0.000 2.447 11 I HA 0.373 4.544 4.170 0.001 0.000 0.287 11 I C -2.279 173.903 176.117 0.107 0.000 1.023 11 I CA -1.991 59.324 61.300 0.024 0.000 1.083 11 I CB 2.568 40.546 38.000 -0.036 0.000 1.245 11 I HN 0.506 nan 8.210 nan 0.000 0.434 12 P HA 0.329 nan 4.420 nan 0.000 0.284 12 P C -0.019 177.283 177.300 0.004 0.000 1.292 12 P CA -0.561 62.544 63.100 0.010 0.000 0.800 12 P CB 0.971 32.645 31.700 -0.043 0.000 1.188 13 I N -0.010 120.569 120.570 0.015 0.000 3.076 13 I HA -0.106 4.065 4.170 0.001 0.000 0.321 13 I C 1.747 177.679 176.117 -0.308 0.000 1.216 13 I CA 2.137 63.428 61.300 -0.015 0.000 1.460 13 I CB -1.004 37.004 38.000 0.013 0.000 1.313 13 I HN 0.844 nan 8.210 nan 0.000 0.546 14 G N 3.347 111.722 108.800 -0.707 0.000 2.194 14 G HA2 -0.017 3.943 3.960 0.001 0.000 0.236 14 G HA3 -0.017 3.943 3.960 0.001 0.000 0.236 14 G C 0.649 174.849 174.900 -1.168 0.000 0.987 14 G CA -0.148 44.047 45.100 -1.509 0.000 0.635 14 G HN 1.727 nan 8.290 nan 0.000 0.520 15 G N -1.180 106.970 108.800 -1.084 0.000 2.632 15 G HA2 0.486 4.446 3.960 0.001 0.000 0.224 15 G HA3 0.486 4.446 3.960 0.001 0.000 0.224 15 G C 0.951 175.338 174.900 -0.855 0.000 1.341 15 G CA 0.938 45.117 45.100 -1.535 0.000 0.880 15 G HN 2.752 nan 8.290 nan 0.000 0.566 16 G N -2.717 105.660 108.800 -0.704 0.000 2.291 16 G HA2 0.623 4.584 3.960 0.001 0.000 0.249 16 G HA3 0.623 4.584 3.960 0.001 0.000 0.249 16 G C -0.480 174.172 174.900 -0.414 0.000 1.340 16 G CA 0.646 45.486 45.100 -0.433 0.000 1.017 16 G HN 2.171 nan 8.290 nan 0.000 0.470 17 S N -0.956 114.547 115.700 -0.328 0.000 2.588 17 S HA 0.974 5.445 4.470 0.001 0.000 0.275 17 S C -0.298 174.153 174.600 -0.249 0.000 1.130 17 S CA 0.227 58.242 58.200 -0.307 0.000 0.855 17 S CB 1.718 64.818 63.200 -0.167 0.000 1.116 17 S HN 2.172 nan 8.310 nan 0.000 0.472 18 A N 1.891 124.584 122.820 -0.211 0.000 2.604 18 A HA 0.755 5.076 4.320 0.001 0.000 0.295 18 A C -1.712 175.981 177.584 0.182 0.000 1.067 18 A CA -0.921 51.115 52.037 -0.002 0.000 0.683 18 A CB 1.018 20.044 19.000 0.044 0.000 1.281 18 A HN 0.622 nan 8.150 nan 0.000 0.407 19 N N 0.102 118.951 118.700 0.249 0.000 2.479 19 N HA 0.555 5.296 4.740 0.001 0.000 0.285 19 N C -1.008 174.736 175.510 0.390 0.000 1.075 19 N CA -0.152 53.106 53.050 0.346 0.000 0.967 19 N CB 1.768 40.460 38.487 0.342 0.000 1.137 19 N HN 0.383 nan 8.380 nan 0.000 0.472 20 V N 2.812 122.941 119.914 0.359 0.000 2.483 20 V HA 0.323 4.443 4.120 0.001 0.000 0.297 20 V C -1.015 175.204 176.094 0.209 0.000 1.027 20 V CA -0.752 61.727 62.300 0.299 0.000 0.855 20 V CB 0.731 32.690 31.823 0.228 0.000 0.995 20 V HN 0.486 nan 8.190 nan 0.000 0.424 21 Y N 3.655 124.055 120.300 0.167 0.000 2.330 21 Y HA 0.660 5.211 4.550 0.001 0.000 0.336 21 Y C 0.213 176.167 175.900 0.090 0.000 1.036 21 Y CA -0.686 57.500 58.100 0.144 0.000 1.125 21 Y CB 2.129 40.649 38.460 0.100 0.000 1.194 21 Y HN 0.545 nan 8.280 nan 0.000 0.469 22 V N 1.139 121.145 119.914 0.155 0.000 2.588 22 V HA 0.567 4.688 4.120 0.001 0.000 0.304 22 V C -0.632 175.504 176.094 0.069 0.000 1.042 22 V CA -1.274 61.073 62.300 0.079 0.000 0.877 22 V CB 1.628 33.457 31.823 0.009 0.000 0.996 22 V HN 0.669 nan 8.190 nan 0.000 0.425 23 N N 4.198 122.929 118.700 0.051 0.000 2.513 23 N HA 0.531 5.272 4.740 0.001 0.000 0.268 23 N C -0.703 174.806 175.510 -0.002 0.000 1.180 23 N CA 0.051 53.120 53.050 0.032 0.000 0.948 23 N CB 1.460 39.964 38.487 0.027 0.000 1.083 23 N HN 0.723 nan 8.380 nan 0.000 0.455 24 L N 0.895 122.116 121.223 -0.003 0.000 2.370 24 L HA 0.546 4.886 4.340 0.001 0.000 0.266 24 L C 0.352 177.214 176.870 -0.013 0.000 1.002 24 L CA -1.328 53.495 54.840 -0.029 0.000 0.818 24 L CB 1.727 43.764 42.059 -0.036 0.000 1.325 24 L HN 0.434 nan 8.230 nan 0.000 0.418 25 A N 3.324 126.132 122.820 -0.020 0.000 2.546 25 A HA 0.241 4.562 4.320 0.001 0.000 0.243 25 A C -1.556 176.042 177.584 0.022 0.000 1.063 25 A CA -0.688 51.350 52.037 0.002 0.000 0.757 25 A CB -0.255 18.746 19.000 0.002 0.000 0.991 25 A HN 0.615 nan 8.150 nan 0.000 0.503 26 P HA 0.051 nan 4.420 nan 0.000 0.231 26 P C -0.185 177.147 177.300 0.053 0.000 1.168 26 P CA 0.741 63.865 63.100 0.041 0.000 0.779 26 P CB 0.127 31.848 31.700 0.034 0.000 0.844 27 V N 0.578 120.523 119.914 0.051 0.000 2.567 27 V HA 0.282 4.403 4.120 0.001 0.000 0.298 27 V C -0.434 175.698 176.094 0.064 0.000 1.047 27 V CA -0.736 61.597 62.300 0.056 0.000 0.880 27 V CB 2.625 34.471 31.823 0.039 0.000 1.009 27 V HN -0.302 nan 8.190 nan 0.000 0.429 28 V N 4.242 124.209 119.914 0.088 0.000 2.577 28 V HA 0.544 4.665 4.120 0.001 0.000 0.303 28 V C -0.350 175.787 176.094 0.072 0.000 1.042 28 V CA -0.797 61.564 62.300 0.102 0.000 0.872 28 V CB 2.138 34.077 31.823 0.194 0.000 0.998 28 V HN 0.823 nan 8.190 nan 0.000 0.423 29 N N 1.770 120.500 118.700 0.049 0.000 2.495 29 N HA 0.446 5.187 4.740 0.001 0.000 0.280 29 N C -0.182 175.336 175.510 0.014 0.000 1.168 29 N CA -0.471 52.593 53.050 0.023 0.000 0.978 29 N CB 1.897 40.396 38.487 0.020 0.000 1.191 29 N HN 0.415 nan 8.380 nan 0.000 0.497 30 V N 0.860 120.767 119.914 -0.011 0.000 2.617 30 V HA 0.183 4.304 4.120 0.001 0.000 0.304 30 V C 1.526 177.624 176.094 0.007 0.000 1.040 30 V CA 1.580 63.870 62.300 -0.016 0.000 1.149 30 V CB 0.115 31.922 31.823 -0.027 0.000 0.914 30 V HN 1.035 nan 8.190 nan 0.000 0.487 31 G N 3.533 112.343 108.800 0.017 0.000 2.213 31 G HA2 -0.186 3.774 3.960 0.001 0.000 0.236 31 G HA3 -0.186 3.774 3.960 0.001 0.000 0.236 31 G C 0.078 175.004 174.900 0.043 0.000 0.991 31 G CA 0.206 45.322 45.100 0.026 0.000 0.629 31 G HN 0.645 nan 8.290 nan 0.000 0.517 32 Q N -0.234 119.599 119.800 0.055 0.000 2.241 32 Q HA 0.596 4.936 4.340 0.001 0.000 0.262 32 Q C -0.488 175.574 176.000 0.102 0.000 1.014 32 Q CA -0.727 55.117 55.803 0.069 0.000 0.885 32 Q CB 1.092 29.867 28.738 0.061 0.000 1.311 32 Q HN 0.364 nan 8.270 nan 0.000 0.461 33 N N 0.525 119.285 118.700 0.101 0.000 2.400 33 N HA 0.334 5.075 4.740 0.001 0.000 0.288 33 N C -1.476 174.058 175.510 0.040 0.000 1.024 33 N CA -0.490 52.626 53.050 0.110 0.000 0.894 33 N CB 1.053 39.638 38.487 0.163 0.000 1.173 33 N HN 0.247 nan 8.380 nan 0.000 0.487 34 L N 3.831 125.074 121.223 0.033 0.000 2.281 34 L HA 0.397 4.737 4.340 0.001 0.000 0.285 34 L C -1.085 175.660 176.870 -0.209 0.000 1.074 34 L CA -0.308 54.488 54.840 -0.075 0.000 0.817 34 L CB 0.795 42.786 42.059 -0.114 0.000 1.168 34 L HN 0.243 nan 8.230 nan 0.000 0.434 35 V N 6.138 125.883 119.914 -0.280 0.000 2.384 35 V HA 0.393 4.514 4.120 0.001 0.000 0.287 35 V C -0.314 175.585 176.094 -0.326 0.000 1.020 35 V CA -0.702 61.315 62.300 -0.472 0.000 0.850 35 V CB 1.661 33.141 31.823 -0.571 0.000 0.987 35 V HN 0.492 nan 8.190 nan 0.000 0.436 36 V N 3.519 123.236 119.914 -0.328 0.000 2.277 36 V HA 0.306 4.426 4.120 0.001 0.000 0.269 36 V C -0.183 175.771 176.094 -0.232 0.000 1.036 36 V CA -0.443 61.715 62.300 -0.237 0.000 0.821 36 V CB 1.197 32.890 31.823 -0.217 0.000 1.052 36 V HN 0.874 nan 8.190 nan 0.000 0.462 37 D N 4.190 124.474 120.400 -0.194 0.000 2.441 37 D HA 0.291 4.932 4.640 0.001 0.000 0.221 37 D C 0.873 177.080 176.300 -0.154 0.000 1.156 37 D CA -0.127 53.770 54.000 -0.172 0.000 0.896 37 D CB 1.185 41.900 40.800 -0.141 0.000 1.028 37 D HN 0.428 nan 8.370 nan 0.000 0.509 38 L N 2.315 123.430 121.223 -0.179 0.000 2.478 38 L HA -0.070 4.270 4.340 0.001 0.000 0.223 38 L C 2.313 179.043 176.870 -0.234 0.000 1.140 38 L CA 0.521 55.250 54.840 -0.184 0.000 0.842 38 L CB -0.275 41.678 42.059 -0.177 0.000 0.953 38 L HN 0.357 nan 8.230 nan 0.000 0.452 39 S N -1.246 114.315 115.700 -0.231 0.000 2.469 39 S HA -0.153 4.318 4.470 0.001 0.000 0.238 39 S C 1.855 176.252 174.600 -0.338 0.000 0.998 39 S CA 1.303 59.337 58.200 -0.276 0.000 0.957 39 S CB -0.741 62.346 63.200 -0.189 0.000 0.764 39 S HN 0.567 nan 8.310 nan 0.000 0.514 40 T N -2.189 112.244 114.554 -0.202 0.000 3.107 40 T HA 0.269 4.620 4.350 0.001 0.000 0.249 40 T C 1.471 176.153 174.700 -0.029 0.000 1.096 40 T CA 0.038 62.100 62.100 -0.063 0.000 1.012 40 T CB -0.056 68.818 68.868 0.010 0.000 0.977 40 T HN 0.492 nan 8.240 nan 0.000 0.527 41 Q N -0.293 119.389 119.800 -0.196 0.000 2.288 41 Q HA 0.446 4.786 4.340 0.001 0.000 0.256 41 Q C -0.193 175.696 176.000 -0.186 0.000 0.835 41 Q CA 0.115 55.878 55.803 -0.066 0.000 0.958 41 Q CB 1.093 29.813 28.738 -0.031 0.000 1.125 41 Q HN 0.509 nan 8.270 nan 0.000 0.513 42 I N 0.822 121.085 120.570 -0.512 0.000 2.465 42 I HA 0.388 4.559 4.170 0.001 0.000 0.291 42 I C -1.194 174.536 176.117 -0.644 0.000 1.014 42 I CA -0.702 60.290 61.300 -0.514 0.000 1.093 42 I CB 1.423 39.026 38.000 -0.662 0.000 1.267 42 I HN -0.142 nan 8.210 nan 0.000 0.431 43 F N 4.311 124.221 119.950 -0.066 0.000 2.569 43 F HA 0.604 5.132 4.527 0.001 0.000 0.312 43 F C -0.150 175.629 175.800 -0.035 0.000 1.109 43 F CA -0.610 57.403 58.000 0.021 0.000 0.919 43 F CB 1.714 40.733 39.000 0.031 0.000 1.211 43 F HN 0.376 nan 8.300 nan 0.000 0.446 44 C N 1.393 120.765 119.300 0.119 0.000 2.973 44 C HA 0.859 5.319 4.460 0.001 0.000 0.329 44 C C -0.741 174.245 174.990 -0.007 0.000 1.327 44 C CA -0.697 58.178 59.018 -0.238 0.000 1.632 44 C CB 2.123 29.392 27.740 -0.786 0.000 2.098 44 C HN 0.978 nan 8.230 nan 0.000 0.469 45 H N 0.046 118.888 119.070 -0.380 0.000 3.014 45 H HA 0.466 5.023 4.556 0.001 0.000 0.337 45 H C -1.965 173.282 175.328 -0.134 0.000 1.320 45 H CA -0.354 55.640 56.048 -0.089 0.000 1.128 45 H CB 1.149 30.872 29.762 -0.067 0.000 1.862 45 H HN 0.621 nan 8.280 nan 0.000 0.536 46 N N 0.792 119.547 118.700 0.092 0.000 2.419 46 N HA 0.079 4.819 4.740 0.001 0.000 0.277 46 N C -0.083 175.455 175.510 0.046 0.000 1.006 46 N CA -0.148 52.962 53.050 0.102 0.000 0.923 46 N CB 1.142 39.742 38.487 0.189 0.000 1.140 46 N HN 0.560 nan 8.380 nan 0.000 0.488 47 D N 2.280 122.635 120.400 -0.075 0.000 2.317 47 D HA -0.067 4.573 4.640 0.001 0.000 0.211 47 D C -0.298 175.587 176.300 -0.692 0.000 0.966 47 D CA 1.218 55.032 54.000 -0.309 0.000 0.876 47 D CB 0.360 40.915 40.800 -0.408 0.000 0.927 47 D HN 0.595 nan 8.370 nan 0.000 0.519 48 Y N -0.382 119.931 120.300 0.022 0.000 2.477 48 Y HA 0.192 4.742 4.550 0.001 0.000 0.340 48 Y C -1.763 174.121 175.900 -0.026 0.000 0.987 48 Y CA -1.345 56.742 58.100 -0.021 0.000 1.127 48 Y CB 1.556 39.965 38.460 -0.085 0.000 1.139 48 Y HN -0.096 nan 8.280 nan 0.000 0.637 49 P HA -0.109 nan 4.420 nan 0.000 0.226 49 P C 0.483 177.815 177.300 0.054 0.000 1.153 49 P CA 1.211 64.348 63.100 0.062 0.000 0.777 49 P CB 0.555 32.288 31.700 0.055 0.000 0.794 50 E N 0.017 120.256 120.200 0.065 0.000 2.150 50 E HA -0.088 4.263 4.350 0.001 0.000 0.193 50 E C 1.766 178.391 176.600 0.042 0.000 0.985 50 E CA 2.008 58.439 56.400 0.052 0.000 0.814 50 E CB -0.775 28.959 29.700 0.057 0.000 0.752 50 E HN 0.421 nan 8.360 nan 0.000 0.466 51 T N -2.889 111.686 114.554 0.035 0.000 2.975 51 T HA 0.357 4.708 4.350 0.001 0.000 0.261 51 T C 0.548 175.237 174.700 -0.018 0.000 0.984 51 T CA -0.298 61.807 62.100 0.008 0.000 0.911 51 T CB 0.352 69.202 68.868 -0.029 0.000 1.127 51 T HN -0.096 nan 8.240 nan 0.000 0.514 52 I N 1.583 122.134 120.570 -0.031 0.000 2.647 52 I HA 0.440 4.611 4.170 0.001 0.000 0.295 52 I C -0.969 175.126 176.117 -0.037 0.000 1.078 52 I CA -0.927 60.341 61.300 -0.055 0.000 1.048 52 I CB 2.674 40.589 38.000 -0.143 0.000 1.239 52 I HN -0.071 nan 8.210 nan 0.000 0.421 53 T N 3.366 117.863 114.554 -0.095 0.000 2.779 53 T HA 0.315 4.666 4.350 0.001 0.000 0.280 53 T C -0.760 173.688 174.700 -0.419 0.000 0.987 53 T CA -0.615 61.357 62.100 -0.214 0.000 0.966 53 T CB 1.098 69.826 68.868 -0.232 0.000 0.933 53 T HN 0.344 nan 8.240 nan 0.000 0.442 54 D N 2.001 122.232 120.400 -0.283 0.000 2.175 54 D HA 0.353 4.994 4.640 0.001 0.000 0.248 54 D C -0.697 175.419 176.300 -0.307 0.000 1.047 54 D CA -0.078 53.754 54.000 -0.279 0.000 0.883 54 D CB 1.239 41.994 40.800 -0.075 0.000 1.180 54 D HN 0.506 nan 8.370 nan 0.000 0.438 55 Y N -0.056 120.238 120.300 -0.010 0.000 2.376 55 Y HA 0.509 5.059 4.550 0.001 0.000 0.340 55 Y C -0.111 175.778 175.900 -0.018 0.000 0.965 55 Y CA -1.053 57.074 58.100 0.045 0.000 1.078 55 Y CB 2.073 40.555 38.460 0.036 0.000 1.193 55 Y HN -0.045 nan 8.280 nan 0.000 0.452 56 V N 2.707 122.790 119.914 0.280 0.000 2.569 56 V HA 0.493 4.614 4.120 0.001 0.000 0.301 56 V C -0.389 175.943 176.094 0.397 0.000 1.044 56 V CA -0.723 61.708 62.300 0.219 0.000 0.874 56 V CB 2.050 34.015 31.823 0.236 0.000 1.002 56 V HN 0.902 nan 8.190 nan 0.000 0.424 57 T N 2.069 116.788 114.554 0.274 0.000 2.942 57 T HA 0.736 5.087 4.350 0.001 0.000 0.289 57 T C -0.651 174.142 174.700 0.156 0.000 1.044 57 T CA -0.796 61.402 62.100 0.165 0.000 1.023 57 T CB 1.853 70.734 68.868 0.023 0.000 1.123 57 T HN 0.430 nan 8.240 nan 0.000 0.512 58 L N 2.214 123.260 121.223 -0.295 0.000 2.363 58 L HA 0.334 4.675 4.340 0.001 0.000 0.286 58 L C 1.617 178.445 176.870 -0.071 0.000 1.106 58 L CA 0.081 54.877 54.840 -0.073 0.000 0.859 58 L CB 0.300 42.135 42.059 -0.372 0.000 1.223 58 L HN 0.946 nan 8.230 nan 0.000 0.446 59 Q N 4.228 124.064 119.800 0.060 0.000 2.123 59 Q HA 0.019 4.359 4.340 0.001 0.000 0.199 59 Q C 0.234 176.249 176.000 0.025 0.000 0.966 59 Q CA 0.962 56.781 55.803 0.027 0.000 0.845 59 Q CB 0.363 29.135 28.738 0.057 0.000 0.907 59 Q HN 0.697 nan 8.270 nan 0.000 0.439 60 R N -1.455 119.091 120.500 0.077 0.000 2.561 60 R HA 0.431 4.772 4.340 0.001 0.000 0.266 60 R C -1.716 174.677 176.300 0.154 0.000 1.091 60 R CA -0.117 56.031 56.100 0.081 0.000 0.927 60 R CB 1.931 32.275 30.300 0.073 0.000 1.240 60 R HN 0.174 nan 8.270 nan 0.000 0.449 61 G N 1.600 110.497 108.800 0.161 0.000 2.728 61 G HA2 0.398 4.359 3.960 0.001 0.000 0.296 61 G HA3 0.398 4.359 3.960 0.001 0.000 0.296 61 G C -1.030 173.952 174.900 0.136 0.000 1.401 61 G CA -0.258 45.028 45.100 0.311 0.000 1.007 61 G HN 0.415 nan 8.290 nan 0.000 0.527 62 S N 0.275 116.051 115.700 0.126 0.000 2.489 62 S HA 0.785 5.256 4.470 0.001 0.000 0.291 62 S C 0.331 174.847 174.600 -0.140 0.000 1.151 62 S CA -0.406 57.724 58.200 -0.116 0.000 1.082 62 S CB 1.826 65.021 63.200 -0.008 0.000 1.019 62 S HN 1.063 nan 8.310 nan 0.000 0.492 63 A N 2.451 124.975 122.820 -0.493 0.000 2.340 63 A HA 0.861 5.181 4.320 0.001 0.000 0.331 63 A C -1.441 175.923 177.584 -0.367 0.000 1.140 63 A CA -0.508 51.362 52.037 -0.278 0.000 0.801 63 A CB 0.582 19.323 19.000 -0.432 0.000 1.234 63 A HN 0.770 nan 8.150 nan 0.000 0.469 64 Y N -0.136 120.151 120.300 -0.022 0.000 2.638 64 Y HA 0.573 5.124 4.550 0.001 0.000 0.339 64 Y C 1.177 177.082 175.900 0.009 0.000 1.084 64 Y CA 0.251 58.340 58.100 -0.018 0.000 1.068 64 Y CB 1.714 40.154 38.460 -0.034 0.000 1.294 64 Y HN 1.458 nan 8.280 nan 0.000 0.480 65 G N 0.895 109.816 108.800 0.202 0.000 2.634 65 G HA2 -0.336 3.625 3.960 0.001 0.000 0.309 65 G HA3 -0.336 3.625 3.960 0.001 0.000 0.309 65 G C 1.318 176.292 174.900 0.123 0.000 1.265 65 G CA 0.614 45.798 45.100 0.139 0.000 0.998 65 G HN 1.447 nan 8.290 nan 0.000 0.551 66 G N -0.912 107.967 108.800 0.131 0.000 2.450 66 G HA2 0.054 4.015 3.960 0.001 0.000 0.220 66 G HA3 0.054 4.015 3.960 0.001 0.000 0.220 66 G C 1.846 176.900 174.900 0.256 0.000 1.130 66 G CA 2.341 47.547 45.100 0.176 0.000 0.760 66 G HN 1.185 nan 8.290 nan 0.000 0.557 67 V N 0.453 120.474 119.914 0.178 0.000 2.307 67 V HA -0.105 4.016 4.120 0.001 0.000 0.245 67 V C 2.647 178.867 176.094 0.210 0.000 1.045 67 V CA 1.529 63.931 62.300 0.171 0.000 1.024 67 V CB -0.402 31.475 31.823 0.090 0.000 0.651 67 V HN 0.356 nan 8.190 nan 0.000 0.449 68 L N 1.035 122.326 121.223 0.113 0.000 1.989 68 L HA -0.163 4.178 4.340 0.001 0.000 0.211 68 L C 2.627 179.536 176.870 0.065 0.000 1.071 68 L CA 2.759 57.620 54.840 0.035 0.000 0.749 68 L CB -0.762 41.274 42.059 -0.039 0.000 0.890 68 L HN 0.528 nan 8.230 nan 0.000 0.431 69 S N -1.636 114.116 115.700 0.086 0.000 2.388 69 S HA -0.008 4.463 4.470 0.001 0.000 0.223 69 S C 1.647 176.283 174.600 0.060 0.000 1.034 69 S CA 0.659 58.895 58.200 0.059 0.000 0.963 69 S CB -0.582 62.646 63.200 0.048 0.000 0.827 69 S HN 0.500 nan 8.310 nan 0.000 0.481 70 N N 0.545 119.310 118.700 0.109 0.000 2.412 70 N HA 0.334 5.075 4.740 0.001 0.000 0.184 70 N C -0.856 174.496 175.510 -0.263 0.000 1.101 70 N CA 0.371 53.389 53.050 -0.053 0.000 0.881 70 N CB 0.113 38.558 38.487 -0.071 0.000 0.969 70 N HN 0.374 nan 8.380 nan 0.000 0.459 71 F N -0.731 119.243 119.950 0.040 0.000 2.620 71 F HA 0.379 4.907 4.527 0.001 0.000 0.320 71 F C 0.283 176.117 175.800 0.056 0.000 1.069 71 F CA -1.106 56.926 58.000 0.052 0.000 0.953 71 F CB 1.697 40.739 39.000 0.071 0.000 1.322 71 F HN -0.397 nan 8.300 nan 0.000 0.479 72 S N 0.293 116.147 115.700 0.257 0.000 2.473 72 S HA 0.823 5.294 4.470 0.001 0.000 0.307 72 S C -0.517 174.218 174.600 0.225 0.000 1.094 72 S CA -0.374 57.936 58.200 0.183 0.000 1.070 72 S CB 1.004 64.269 63.200 0.108 0.000 1.019 72 S HN 0.964 nan 8.310 nan 0.000 0.480 73 G N 2.110 111.048 108.800 0.231 0.000 2.448 73 G HA2 0.695 4.656 3.960 0.001 0.000 0.324 73 G HA3 0.695 4.656 3.960 0.001 0.000 0.324 73 G C -0.603 174.455 174.900 0.264 0.000 1.203 73 G CA -0.636 44.648 45.100 0.308 0.000 0.954 73 G HN 0.957 nan 8.290 nan 0.000 0.480 74 T N -2.172 112.522 114.554 0.235 0.000 2.903 74 T HA 0.665 5.016 4.350 0.001 0.000 0.299 74 T C -1.095 173.694 174.700 0.148 0.000 1.093 74 T CA -0.879 61.336 62.100 0.191 0.000 1.002 74 T CB 1.876 70.792 68.868 0.080 0.000 1.127 74 T HN 1.004 nan 8.240 nan 0.000 0.488 75 V N 2.074 122.078 119.914 0.149 0.000 2.448 75 V HA 0.634 4.755 4.120 0.001 0.000 0.295 75 V C -1.164 175.019 176.094 0.147 0.000 1.025 75 V CA -0.824 61.521 62.300 0.075 0.000 0.859 75 V CB 1.317 33.155 31.823 0.025 0.000 0.988 75 V HN 0.868 nan 8.190 nan 0.000 0.431 76 K N 6.350 126.815 120.400 0.107 0.000 2.234 76 K HA 0.363 4.684 4.320 0.001 0.000 0.277 76 K C -1.293 175.392 176.600 0.142 0.000 1.038 76 K CA -0.242 56.094 56.287 0.082 0.000 0.888 76 K CB 1.494 33.991 32.500 -0.005 0.000 1.091 76 K HN 0.753 nan 8.250 nan 0.000 0.467 77 Y N 1.091 121.441 120.300 0.083 0.000 2.332 77 Y HA 0.094 4.645 4.550 0.001 0.000 0.326 77 Y C 0.392 176.322 175.900 0.051 0.000 0.978 77 Y CA -0.501 57.607 58.100 0.013 0.000 1.205 77 Y CB 1.288 39.755 38.460 0.010 0.000 1.131 77 Y HN 0.829 nan 8.280 nan 0.000 0.462 78 S N 4.197 119.667 115.700 -0.383 0.000 3.631 78 S HA -0.201 4.270 4.470 0.001 0.000 0.366 78 S C 1.166 175.711 174.600 -0.092 0.000 0.993 78 S CA 1.820 59.856 58.200 -0.274 0.000 1.167 78 S CB -1.531 61.477 63.200 -0.321 0.000 0.909 78 S HN 2.117 nan 8.310 nan 0.000 0.478 79 G N -1.186 107.572 108.800 -0.070 0.000 2.268 79 G HA2 -0.261 3.700 3.960 0.001 0.000 0.240 79 G HA3 -0.261 3.700 3.960 0.001 0.000 0.240 79 G C 0.131 174.993 174.900 -0.064 0.000 1.010 79 G CA 0.339 45.403 45.100 -0.059 0.000 0.618 79 G HN 1.314 nan 8.290 nan 0.000 0.516 80 S N -0.321 115.366 115.700 -0.022 0.000 2.651 80 S HA 0.737 5.208 4.470 0.001 0.000 0.291 80 S C -0.030 174.417 174.600 -0.254 0.000 1.141 80 S CA 0.292 58.405 58.200 -0.146 0.000 1.027 80 S CB 1.900 65.019 63.200 -0.135 0.000 1.043 80 S HN 0.765 nan 8.310 nan 0.000 0.530 81 S N 0.936 116.343 115.700 -0.489 0.000 2.475 81 S HA 0.734 5.205 4.470 0.001 0.000 0.298 81 S C -1.759 172.467 174.600 -0.623 0.000 1.119 81 S CA -0.469 57.502 58.200 -0.382 0.000 1.085 81 S CB 0.141 63.178 63.200 -0.271 0.000 1.028 81 S HN 0.536 nan 8.310 nan 0.000 0.489 82 Y N 2.389 122.699 120.300 0.015 0.000 2.553 82 Y HA 0.473 5.023 4.550 0.001 0.000 0.347 82 Y C -2.373 173.565 175.900 0.063 0.000 1.019 82 Y CA -2.323 55.797 58.100 0.034 0.000 1.032 82 Y CB 1.160 39.642 38.460 0.036 0.000 1.284 82 Y HN 0.483 nan 8.280 nan 0.000 0.466 83 P HA 0.038 nan 4.420 nan 0.000 0.266 83 P C -1.137 176.306 177.300 0.238 0.000 1.195 83 P CA 0.409 63.610 63.100 0.168 0.000 0.768 83 P CB 0.376 32.138 31.700 0.103 0.000 0.838 84 F N 4.052 124.036 119.950 0.057 0.000 2.579 84 F HA 0.460 4.987 4.527 0.001 0.000 0.325 84 F C -2.641 173.175 175.800 0.028 0.000 1.162 84 F CA -2.872 55.153 58.000 0.042 0.000 0.946 84 F CB 1.347 40.378 39.000 0.051 0.000 1.211 84 F HN 0.193 nan 8.300 nan 0.000 0.447 85 P HA 0.090 nan 4.420 nan 0.000 0.266 85 P C -0.477 176.706 177.300 -0.195 0.000 1.193 85 P CA 0.083 62.811 63.100 -0.621 0.000 0.770 85 P CB 0.431 31.873 31.700 -0.430 0.000 0.836 86 T N -1.920 112.574 114.554 -0.099 0.000 2.899 86 T HA 0.315 4.666 4.350 0.001 0.000 0.295 86 T C 0.874 175.561 174.700 -0.021 0.000 1.033 86 T CA -0.015 62.093 62.100 0.013 0.000 1.084 86 T CB 0.230 69.125 68.868 0.044 0.000 0.979 86 T HN 0.520 nan 8.240 nan 0.000 0.532 87 T N -2.308 112.247 114.554 0.003 0.000 3.091 87 T HA 0.446 4.797 4.350 0.001 0.000 0.277 87 T C 0.416 175.114 174.700 -0.004 0.000 0.996 87 T CA 0.033 62.130 62.100 -0.005 0.000 0.897 87 T CB -0.355 68.516 68.868 0.005 0.000 1.109 87 T HN 1.097 nan 8.240 nan 0.000 0.534 88 S N -0.285 115.407 115.700 -0.014 0.000 2.615 88 S HA 0.500 4.971 4.470 0.001 0.000 0.268 88 S C -1.439 173.115 174.600 -0.077 0.000 1.146 88 S CA -1.121 57.060 58.200 -0.033 0.000 0.818 88 S CB 1.716 64.904 63.200 -0.019 0.000 1.111 88 S HN 0.345 nan 8.310 nan 0.000 0.465 89 E N 1.100 121.247 120.200 -0.088 0.000 2.331 89 E HA 0.450 4.801 4.350 0.001 0.000 0.272 89 E C 0.457 176.919 176.600 -0.229 0.000 1.036 89 E CA -0.420 55.901 56.400 -0.132 0.000 0.864 89 E CB 0.836 30.488 29.700 -0.079 0.000 1.035 89 E HN 0.751 nan 8.360 nan 0.000 0.408 90 T N 1.885 116.215 114.554 -0.373 0.000 2.766 90 T HA 0.305 4.656 4.350 0.001 0.000 0.295 90 T C -2.184 172.390 174.700 -0.209 0.000 1.024 90 T CA -1.450 60.342 62.100 -0.513 0.000 1.018 90 T CB 0.640 69.043 68.868 -0.776 0.000 1.002 90 T HN 0.298 nan 8.240 nan 0.000 0.532 91 P HA 0.213 nan 4.420 nan 0.000 0.271 91 P C -0.117 177.286 177.300 0.172 0.000 1.244 91 P CA -0.497 62.640 63.100 0.061 0.000 0.793 91 P CB 0.371 32.149 31.700 0.130 0.000 0.984 92 R N 0.108 120.703 120.500 0.158 0.000 2.390 92 R HA 0.409 4.750 4.340 0.001 0.000 0.291 92 R C -0.636 175.830 176.300 0.276 0.000 1.070 92 R CA -0.729 55.510 56.100 0.231 0.000 1.014 92 R CB 0.512 30.881 30.300 0.115 0.000 1.007 92 R HN 0.242 nan 8.270 nan 0.000 0.466 93 V N 3.580 123.707 119.914 0.355 0.000 2.532 93 V HA 0.223 4.343 4.120 0.001 0.000 0.295 93 V C 0.118 176.391 176.094 0.298 0.000 1.041 93 V CA -0.766 61.679 62.300 0.241 0.000 0.926 93 V CB 2.019 33.949 31.823 0.177 0.000 0.992 93 V HN 0.443 nan 8.190 nan 0.000 0.457 94 V N 4.911 124.919 119.914 0.156 0.000 2.465 94 V HA 0.347 4.467 4.120 0.001 0.000 0.279 94 V C -0.875 175.202 176.094 -0.027 0.000 1.045 94 V CA -0.453 61.941 62.300 0.157 0.000 0.938 94 V CB 1.044 32.943 31.823 0.127 0.000 0.986 94 V HN 0.705 nan 8.190 nan 0.000 0.467 95 Y N 4.090 124.435 120.300 0.075 0.000 2.328 95 Y HA 0.364 4.915 4.550 0.001 0.000 0.337 95 Y C 0.969 176.900 175.900 0.051 0.000 0.966 95 Y CA -0.852 57.309 58.100 0.102 0.000 1.136 95 Y CB 1.207 39.795 38.460 0.213 0.000 1.170 95 Y HN 0.779 nan 8.280 nan 0.000 0.470 96 N N 0.645 119.415 118.700 0.117 0.000 2.475 96 N HA 0.253 4.994 4.740 0.001 0.000 0.272 96 N C -0.885 174.667 175.510 0.070 0.000 1.482 96 N CA -0.303 52.791 53.050 0.073 0.000 0.863 96 N CB 0.918 39.425 38.487 0.032 0.000 1.400 96 N HN 0.311 nan 8.380 nan 0.000 0.489 97 S N 0.110 115.873 115.700 0.105 0.000 2.535 97 S HA 0.313 4.784 4.470 0.001 0.000 0.272 97 S C 0.268 174.940 174.600 0.119 0.000 1.149 97 S CA -0.709 57.541 58.200 0.084 0.000 0.888 97 S CB 1.639 64.874 63.200 0.059 0.000 1.110 97 S HN 0.281 nan 8.310 nan 0.000 0.463 98 R N 1.111 121.654 120.500 0.072 0.000 2.280 98 R HA 0.053 4.393 4.340 0.001 0.000 0.207 98 R C 0.318 176.614 176.300 -0.005 0.000 1.043 98 R CA 0.686 56.823 56.100 0.062 0.000 1.006 98 R CB -0.420 29.863 30.300 -0.029 0.000 0.885 98 R HN 0.551 nan 8.270 nan 0.000 0.467 99 T N 1.744 116.309 114.554 0.018 0.000 2.901 99 T HA 0.010 4.360 4.350 0.001 0.000 0.301 99 T C -0.082 174.656 174.700 0.064 0.000 1.012 99 T CA -0.255 61.843 62.100 -0.004 0.000 1.135 99 T CB 0.781 69.651 68.868 0.004 0.000 0.936 99 T HN 0.030 nan 8.240 nan 0.000 0.539 100 D N 2.949 123.361 120.400 0.021 0.000 2.533 100 D HA 0.076 4.717 4.640 0.001 0.000 0.236 100 D C 0.258 176.688 176.300 0.217 0.000 1.137 100 D CA 0.733 54.801 54.000 0.114 0.000 0.867 100 D CB 0.527 41.306 40.800 -0.035 0.000 1.170 100 D HN 0.399 nan 8.370 nan 0.000 0.474 101 K N 3.054 123.669 120.400 0.358 0.000 2.427 101 K HA 0.408 4.729 4.320 0.001 0.000 0.252 101 K C -2.901 173.947 176.600 0.413 0.000 0.931 101 K CA -2.074 54.416 56.287 0.337 0.000 0.793 101 K CB 2.013 34.635 32.500 0.204 0.000 1.211 101 K HN -0.034 nan 8.250 nan 0.000 0.426 102 P HA -0.080 nan 4.420 nan 0.000 0.266 102 P C -1.217 176.162 177.300 0.132 0.000 1.195 102 P CA -0.103 62.960 63.100 -0.061 0.000 0.768 102 P CB 0.266 31.910 31.700 -0.094 0.000 0.838 103 W N 7.297 128.508 121.300 -0.148 0.000 2.529 103 W HA 0.205 4.866 4.660 0.001 0.000 0.319 103 W C -1.870 174.585 176.519 -0.107 0.000 1.362 103 W CA -2.459 54.870 57.345 -0.025 0.000 1.348 103 W CB -0.096 29.302 29.460 -0.102 0.000 1.403 103 W HN 0.328 nan 8.180 nan 0.000 0.519 104 P HA 0.048 nan 4.420 nan 0.000 0.220 104 P C -0.833 176.196 177.300 -0.452 0.000 1.806 104 P CA 0.265 63.162 63.100 -0.340 0.000 0.976 104 P CB 0.060 31.561 31.700 -0.333 0.000 1.952 105 V N 1.486 121.124 119.914 -0.460 0.000 2.495 105 V HA 0.777 4.898 4.120 0.001 0.000 0.298 105 V C 0.195 176.137 176.094 -0.253 0.000 1.031 105 V CA -0.755 61.303 62.300 -0.404 0.000 0.871 105 V CB 1.802 33.161 31.823 -0.773 0.000 0.988 105 V HN 0.438 nan 8.190 nan 0.000 0.432 106 A N 4.988 127.726 122.820 -0.136 0.000 2.486 106 A HA 0.887 5.208 4.320 0.001 0.000 0.300 106 A C -1.682 175.857 177.584 -0.075 0.000 1.048 106 A CA -0.550 51.423 52.037 -0.107 0.000 0.696 106 A CB 1.504 20.499 19.000 -0.007 0.000 1.278 106 A HN 0.570 nan 8.150 nan 0.000 0.405 107 L N 1.716 122.811 121.223 -0.214 0.000 2.295 107 L HA 0.481 4.821 4.340 0.001 0.000 0.285 107 L C -1.111 175.646 176.870 -0.188 0.000 1.035 107 L CA -0.457 54.233 54.840 -0.250 0.000 0.806 107 L CB 0.341 42.115 42.059 -0.476 0.000 1.214 107 L HN 0.612 nan 8.230 nan 0.000 0.426 108 Y N 4.229 124.452 120.300 -0.129 0.000 2.356 108 Y HA 0.554 5.105 4.550 0.001 0.000 0.334 108 Y C -0.238 175.663 175.900 0.001 0.000 0.958 108 Y CA -0.473 57.594 58.100 -0.054 0.000 1.196 108 Y CB 1.208 39.652 38.460 -0.028 0.000 1.137 108 Y HN 0.337 nan 8.280 nan 0.000 0.485 109 L N 3.427 124.700 121.223 0.083 0.000 2.325 109 L HA 0.597 4.937 4.340 0.001 0.000 0.281 109 L C 0.054 177.117 176.870 0.322 0.000 1.004 109 L CA -0.569 54.360 54.840 0.149 0.000 0.823 109 L CB 1.981 43.966 42.059 -0.124 0.000 1.236 109 L HN 0.458 nan 8.230 nan 0.000 0.415 110 T N 3.636 118.414 114.554 0.372 0.000 2.856 110 T HA 0.552 4.903 4.350 0.001 0.000 0.283 110 T C -2.655 172.166 174.700 0.201 0.000 1.008 110 T CA -1.925 60.354 62.100 0.300 0.000 0.997 110 T CB 1.842 70.809 68.868 0.165 0.000 0.992 110 T HN 0.187 nan 8.240 nan 0.000 0.454 111 P HA 0.103 nan 4.420 nan 0.000 0.271 111 P C 0.920 178.111 177.300 -0.182 0.000 1.216 111 P CA -0.327 62.541 63.100 -0.386 0.000 0.776 111 P CB 0.528 32.001 31.700 -0.379 0.000 0.881 112 V N 0.019 119.814 119.914 -0.200 0.000 3.541 112 V HA 0.178 4.298 4.120 0.001 0.000 0.267 112 V C 0.305 176.348 176.094 -0.085 0.000 1.213 112 V CA 0.990 63.233 62.300 -0.095 0.000 1.149 112 V CB -1.119 30.666 31.823 -0.063 0.000 0.822 112 V HN 0.720 nan 8.190 nan 0.000 0.462 113 S N -2.140 113.489 115.700 -0.117 0.000 2.710 113 S HA 0.317 4.787 4.470 0.001 0.000 0.274 113 S C -0.605 173.931 174.600 -0.107 0.000 1.029 113 S CA -0.245 57.904 58.200 -0.086 0.000 0.864 113 S CB 0.496 63.659 63.200 -0.062 0.000 1.103 113 S HN 0.307 nan 8.310 nan 0.000 0.460 114 S N 0.837 116.493 115.700 -0.073 0.000 2.533 114 S HA 0.497 4.968 4.470 0.001 0.000 0.282 114 S C 1.402 175.964 174.600 -0.064 0.000 1.304 114 S CA -0.029 58.131 58.200 -0.067 0.000 1.063 114 S CB 0.927 64.103 63.200 -0.039 0.000 0.881 114 S HN 1.226 nan 8.310 nan 0.000 0.493 115 A N 2.831 125.610 122.820 -0.068 0.000 2.132 115 A HA 0.463 4.784 4.320 0.001 0.000 0.213 115 A C 1.718 179.290 177.584 -0.020 0.000 1.154 115 A CA 0.520 52.530 52.037 -0.046 0.000 0.753 115 A CB -0.803 18.168 19.000 -0.047 0.000 0.826 115 A HN 1.655 nan 8.150 nan 0.000 0.469 116 G N -2.128 106.663 108.800 -0.016 0.000 2.198 116 G HA2 0.216 4.177 3.960 0.001 0.000 0.260 116 G HA3 0.216 4.177 3.960 0.001 0.000 0.260 116 G C 0.946 175.849 174.900 0.005 0.000 1.025 116 G CA 0.907 46.005 45.100 -0.004 0.000 0.769 116 G HN 2.040 nan 8.290 nan 0.000 0.507 117 G N -2.563 106.243 108.800 0.010 0.000 2.404 117 G HA2 0.472 4.432 3.960 0.001 0.000 0.253 117 G HA3 0.472 4.432 3.960 0.001 0.000 0.253 117 G C -0.466 174.454 174.900 0.035 0.000 1.253 117 G CA 0.131 45.244 45.100 0.022 0.000 0.917 117 G HN 1.217 nan 8.290 nan 0.000 0.480 118 V N 1.999 121.939 119.914 0.043 0.000 2.450 118 V HA 0.416 4.537 4.120 0.001 0.000 0.281 118 V C 1.479 177.619 176.094 0.077 0.000 1.019 118 V CA 1.162 63.500 62.300 0.063 0.000 1.062 118 V CB 0.525 32.383 31.823 0.059 0.000 0.979 118 V HN 1.401 nan 8.190 nan 0.000 0.477 119 A N 6.047 128.937 122.820 0.116 0.000 2.085 119 A HA 0.467 4.788 4.320 0.001 0.000 0.208 119 A C 0.693 178.417 177.584 0.233 0.000 1.191 119 A CA 0.434 52.569 52.037 0.164 0.000 0.799 119 A CB 0.239 19.349 19.000 0.183 0.000 0.877 119 A HN 0.658 nan 8.150 nan 0.000 0.473 120 I N 0.707 121.394 120.570 0.195 0.000 2.534 120 I HA 0.245 4.416 4.170 0.001 0.000 0.288 120 I C -0.968 175.209 176.117 0.100 0.000 1.077 120 I CA -0.647 60.736 61.300 0.139 0.000 1.051 120 I CB 2.219 40.275 38.000 0.092 0.000 1.234 120 I HN 0.011 nan 8.210 nan 0.000 0.425 121 K N 4.329 124.783 120.400 0.090 0.000 2.174 121 K HA 0.631 4.952 4.320 0.001 0.000 0.275 121 K C 0.034 176.686 176.600 0.087 0.000 1.015 121 K CA -0.600 55.736 56.287 0.082 0.000 0.933 121 K CB 1.644 34.191 32.500 0.079 0.000 1.025 121 K HN 0.700 nan 8.250 nan 0.000 0.463 122 A N 1.333 124.204 122.820 0.085 0.000 2.540 122 A HA 0.324 4.645 4.320 0.001 0.000 0.239 122 A C 1.292 178.951 177.584 0.124 0.000 1.061 122 A CA 0.987 53.084 52.037 0.100 0.000 0.758 122 A CB -0.701 18.350 19.000 0.085 0.000 0.991 122 A HN 0.973 nan 8.150 nan 0.000 0.502 123 G N 1.362 110.268 108.800 0.176 0.000 2.234 123 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 123 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 123 G C 0.673 175.723 174.900 0.250 0.000 0.987 123 G CA 1.004 46.243 45.100 0.231 0.000 0.625 123 G HN 2.237 nan 8.290 nan 0.000 0.532 124 S N 0.296 116.104 115.700 0.181 0.000 2.580 124 S HA 0.624 5.095 4.470 0.001 0.000 0.274 124 S C 0.361 175.021 174.600 0.101 0.000 1.329 124 S CA -0.273 58.020 58.200 0.154 0.000 1.036 124 S CB 2.048 65.306 63.200 0.097 0.000 0.919 124 S HN 1.417 nan 8.310 nan 0.000 0.515 125 L N 3.412 124.614 121.223 -0.034 0.000 2.462 125 L HA 0.286 4.627 4.340 0.001 0.000 0.272 125 L C 0.771 177.530 176.870 -0.186 0.000 1.166 125 L CA 0.242 54.809 54.840 -0.454 0.000 0.880 125 L CB -0.060 41.670 42.059 -0.549 0.000 1.142 125 L HN 0.850 nan 8.230 nan 0.000 0.473 126 I N 2.236 122.702 120.570 -0.172 0.000 3.939 126 I HA 0.650 4.821 4.170 0.001 0.000 0.313 126 I C 0.554 176.767 176.117 0.160 0.000 1.274 126 I CA 0.284 61.594 61.300 0.017 0.000 1.301 126 I CB 0.187 38.177 38.000 -0.017 0.000 1.105 126 I HN 0.620 nan 8.210 nan 0.000 0.427 127 A N 0.556 123.445 122.820 0.115 0.000 2.608 127 A HA 0.752 5.073 4.320 0.001 0.000 0.292 127 A C -1.452 176.247 177.584 0.192 0.000 1.066 127 A CA -0.439 51.777 52.037 0.299 0.000 0.676 127 A CB 1.806 21.014 19.000 0.346 0.000 1.277 127 A HN -0.053 nan 8.150 nan 0.000 0.413 128 V N 1.633 121.737 119.914 0.317 0.000 2.482 128 V HA 0.468 4.589 4.120 0.001 0.000 0.295 128 V C -0.825 175.452 176.094 0.306 0.000 1.026 128 V CA -0.162 62.286 62.300 0.246 0.000 0.856 128 V CB 1.160 33.118 31.823 0.225 0.000 1.001 128 V HN 0.690 nan 8.190 nan 0.000 0.424 129 L N 5.872 127.309 121.223 0.357 0.000 2.313 129 L HA 0.626 4.967 4.340 0.001 0.000 0.283 129 L C -0.482 176.673 176.870 0.474 0.000 1.013 129 L CA -0.461 54.648 54.840 0.447 0.000 0.816 129 L CB 1.865 44.248 42.059 0.539 0.000 1.236 129 L HN 0.453 nan 8.230 nan 0.000 0.419 130 I N 4.720 125.511 120.570 0.368 0.000 2.307 130 I HA 0.262 4.432 4.170 0.001 0.000 0.289 130 I C -0.200 176.111 176.117 0.322 0.000 1.021 130 I CA -0.396 61.065 61.300 0.269 0.000 1.224 130 I CB 1.647 39.742 38.000 0.159 0.000 1.376 130 I HN 0.492 nan 8.210 nan 0.000 0.470 131 L N 7.564 128.937 121.223 0.249 0.000 2.278 131 L HA 0.390 4.730 4.340 0.001 0.000 0.287 131 L C 0.143 177.108 176.870 0.158 0.000 1.072 131 L CA -0.415 54.492 54.840 0.111 0.000 0.819 131 L CB 0.510 42.340 42.059 -0.381 0.000 1.176 131 L HN 0.624 nan 8.230 nan 0.000 0.435 132 R N 4.973 125.557 120.500 0.140 0.000 2.294 132 R HA 0.312 4.653 4.340 0.001 0.000 0.319 132 R C -0.896 175.424 176.300 0.032 0.000 0.984 132 R CA -0.459 55.707 56.100 0.110 0.000 0.861 132 R CB 1.050 31.396 30.300 0.076 0.000 1.104 132 R HN 0.655 nan 8.270 nan 0.000 0.451 133 Q N 3.763 123.569 119.800 0.010 0.000 2.331 133 Q HA 0.340 4.681 4.340 0.001 0.000 0.267 133 Q C -1.280 174.649 176.000 -0.119 0.000 1.006 133 Q CA -0.455 55.226 55.803 -0.205 0.000 0.818 133 Q CB 1.942 30.330 28.738 -0.584 0.000 1.276 133 Q HN 0.926 nan 8.270 nan 0.000 0.450 134 T N 0.874 115.375 114.554 -0.088 0.000 2.693 134 T HA 0.741 5.092 4.350 0.001 0.000 0.278 134 T C -0.426 174.277 174.700 0.005 0.000 0.994 134 T CA -0.699 61.383 62.100 -0.031 0.000 1.033 134 T CB 1.363 70.263 68.868 0.053 0.000 1.342 134 T HN 0.754 nan 8.240 nan 0.000 0.538 135 N N -1.195 117.550 118.700 0.075 0.000 2.972 135 N HA 0.255 4.996 4.740 0.001 0.000 0.262 135 N C -0.937 174.679 175.510 0.176 0.000 1.478 135 N CA -0.943 52.116 53.050 0.015 0.000 0.841 135 N CB 0.301 38.793 38.487 0.009 0.000 1.512 135 N HN 0.875 nan 8.380 nan 0.000 0.548 136 N N -1.991 116.782 118.700 0.122 0.000 2.327 136 N HA 0.099 4.840 4.740 0.001 0.000 0.231 136 N C -0.476 175.157 175.510 0.204 0.000 1.130 136 N CA -0.397 52.793 53.050 0.232 0.000 0.845 136 N CB 0.034 38.663 38.487 0.236 0.000 1.073 136 N HN 0.533 nan 8.380 nan 0.000 0.496 137 Y N 1.028 121.351 120.300 0.037 0.000 2.846 137 Y HA 0.282 4.833 4.550 0.001 0.000 0.258 137 Y C -0.090 175.820 175.900 0.016 0.000 1.077 137 Y CA 0.040 58.154 58.100 0.023 0.000 1.270 137 Y CB 0.459 38.930 38.460 0.019 0.000 1.476 137 Y HN 0.253 nan 8.280 nan 0.000 0.460 138 N N -1.469 117.253 118.700 0.036 0.000 3.439 138 N HA 0.194 4.935 4.740 0.001 0.000 0.343 138 N C -0.063 175.433 175.510 -0.025 0.000 1.597 138 N CA 0.086 53.089 53.050 -0.078 0.000 0.733 138 N CB 1.150 39.608 38.487 -0.048 0.000 1.973 138 N HN -0.007 nan 8.380 nan 0.000 0.646 139 S N -1.319 114.353 115.700 -0.047 0.000 2.575 139 S HA 0.079 4.550 4.470 0.001 0.000 0.215 139 S C -0.379 174.133 174.600 -0.148 0.000 0.966 139 S CA -0.278 57.879 58.200 -0.071 0.000 0.911 139 S CB -0.601 62.562 63.200 -0.060 0.000 0.780 139 S HN 0.441 nan 8.310 nan 0.000 0.514 140 D N 3.127 123.410 120.400 -0.195 0.000 2.583 140 D HA 0.217 4.857 4.640 0.001 0.000 0.232 140 D C -0.420 175.525 176.300 -0.592 0.000 1.128 140 D CA 1.044 54.715 54.000 -0.549 0.000 0.859 140 D CB 0.381 40.926 40.800 -0.424 0.000 1.169 140 D HN 0.291 nan 8.370 nan 0.000 0.481 141 D N 2.622 122.496 120.400 -0.877 0.000 2.411 141 D HA 0.158 4.799 4.640 0.001 0.000 0.239 141 D C -1.414 174.689 176.300 -0.328 0.000 1.307 141 D CA -0.412 53.330 54.000 -0.430 0.000 0.930 141 D CB -0.411 40.259 40.800 -0.217 0.000 1.395 141 D HN 0.153 nan 8.370 nan 0.000 0.536 142 F N 0.882 120.860 119.950 0.047 0.000 2.492 142 F HA 0.461 4.988 4.527 0.001 0.000 0.327 142 F C 0.802 176.644 175.800 0.071 0.000 1.079 142 F CA -0.935 57.084 58.000 0.032 0.000 0.967 142 F CB 1.943 40.992 39.000 0.082 0.000 1.169 142 F HN -0.135 nan 8.300 nan 0.000 0.472 143 Q N 2.575 122.473 119.800 0.163 0.000 2.307 143 Q HA 0.409 4.750 4.340 0.001 0.000 0.262 143 Q C -1.596 174.319 176.000 -0.141 0.000 0.961 143 Q CA -0.687 55.165 55.803 0.083 0.000 0.882 143 Q CB 2.094 30.845 28.738 0.020 0.000 1.264 143 Q HN 0.453 nan 8.270 nan 0.000 0.446 144 F N 1.717 121.583 119.950 -0.140 0.000 2.347 144 F HA 0.311 4.839 4.527 0.001 0.000 0.366 144 F C -0.272 175.188 175.800 -0.566 0.000 1.107 144 F CA -0.858 56.915 58.000 -0.379 0.000 1.058 144 F CB 1.211 40.046 39.000 -0.276 0.000 1.236 144 F HN 0.180 nan 8.300 nan 0.000 0.456 145 V N 3.122 122.741 119.914 -0.491 0.000 2.350 145 V HA 0.221 4.342 4.120 0.001 0.000 0.276 145 V C -0.964 174.877 176.094 -0.422 0.000 1.028 145 V CA -0.997 61.120 62.300 -0.306 0.000 0.860 145 V CB 0.479 32.213 31.823 -0.149 0.000 0.990 145 V HN 0.618 nan 8.190 nan 0.000 0.453 146 W N 3.954 125.315 121.300 0.102 0.000 2.294 146 W HA 0.497 5.158 4.660 0.001 0.000 0.314 146 W C 0.245 176.814 176.519 0.084 0.000 1.044 146 W CA -0.662 56.750 57.345 0.111 0.000 1.284 146 W CB 0.608 30.163 29.460 0.158 0.000 1.231 146 W HN 0.405 nan 8.180 nan 0.000 0.419 147 N N 4.474 123.312 118.700 0.231 0.000 2.420 147 N HA 0.228 4.968 4.740 0.001 0.000 0.249 147 N C -0.578 174.933 175.510 0.001 0.000 1.033 147 N CA -0.245 52.841 53.050 0.060 0.000 0.944 147 N CB 1.140 39.681 38.487 0.089 0.000 1.113 147 N HN 0.217 nan 8.380 nan 0.000 0.502 148 I N 3.221 123.702 120.570 -0.148 0.000 2.315 148 I HA 0.274 4.445 4.170 0.001 0.000 0.291 148 I C -0.227 175.630 176.117 -0.432 0.000 1.006 148 I CA -0.539 60.672 61.300 -0.148 0.000 1.265 148 I CB -0.391 37.589 38.000 -0.033 0.000 1.387 148 I HN 0.273 nan 8.210 nan 0.000 0.475 149 Y N 3.462 123.565 120.300 -0.327 0.000 2.393 149 Y HA 0.613 5.164 4.550 0.001 0.000 0.341 149 Y C 0.630 176.352 175.900 -0.295 0.000 0.988 149 Y CA -0.908 56.912 58.100 -0.468 0.000 1.078 149 Y CB 1.958 39.718 38.460 -1.166 0.000 1.203 149 Y HN 0.660 nan 8.280 nan 0.000 0.453 150 A N 2.305 125.131 122.820 0.010 0.000 2.450 150 A HA 0.167 4.488 4.320 0.001 0.000 0.255 150 A C 0.720 178.403 177.584 0.165 0.000 1.096 150 A CA -0.423 51.651 52.037 0.061 0.000 0.778 150 A CB 0.152 19.183 19.000 0.051 0.000 1.031 150 A HN 0.895 nan 8.150 nan 0.000 0.494 151 N N 1.184 119.990 118.700 0.177 0.000 2.463 151 N HA -0.023 4.718 4.740 0.001 0.000 0.181 151 N C -0.090 175.498 175.510 0.130 0.000 1.078 151 N CA 0.769 53.944 53.050 0.209 0.000 0.902 151 N CB -0.048 38.541 38.487 0.170 0.000 0.970 151 N HN 0.903 nan 8.380 nan 0.000 0.451 152 N N -0.991 117.768 118.700 0.097 0.000 2.710 152 N HA 0.078 4.818 4.740 0.001 0.000 0.257 152 N C -1.811 173.738 175.510 0.065 0.000 1.327 152 N CA -0.534 52.560 53.050 0.072 0.000 0.861 152 N CB 1.026 39.546 38.487 0.056 0.000 1.532 152 N HN -0.323 nan 8.380 nan 0.000 0.499 153 D N 0.300 120.737 120.400 0.062 0.000 2.443 153 D HA 0.265 4.906 4.640 0.001 0.000 0.239 153 D C -0.292 176.047 176.300 0.065 0.000 1.136 153 D CA 0.281 54.320 54.000 0.065 0.000 0.879 153 D CB 1.212 42.047 40.800 0.059 0.000 1.195 153 D HN 0.271 nan 8.370 nan 0.000 0.443 154 V N 2.546 122.509 119.914 0.083 0.000 2.487 154 V HA 0.329 4.449 4.120 0.001 0.000 0.298 154 V C 0.174 176.345 176.094 0.128 0.000 1.028 154 V CA -0.826 61.537 62.300 0.105 0.000 0.860 154 V CB 2.021 33.918 31.823 0.123 0.000 0.991 154 V HN 0.221 nan 8.190 nan 0.000 0.427 155 V N 5.068 125.044 119.914 0.104 0.000 2.547 155 V HA 0.505 4.626 4.120 0.001 0.000 0.299 155 V C -0.263 175.879 176.094 0.080 0.000 1.040 155 V CA -0.560 61.789 62.300 0.081 0.000 0.913 155 V CB 2.167 34.023 31.823 0.054 0.000 0.992 155 V HN 0.614 nan 8.190 nan 0.000 0.449 156 V N 6.607 126.546 119.914 0.042 0.000 2.284 156 V HA 0.347 4.468 4.120 0.001 0.000 0.274 156 V C -2.173 173.916 176.094 -0.007 0.000 1.023 156 V CA -1.552 60.749 62.300 0.002 0.000 0.808 156 V CB 1.378 33.151 31.823 -0.085 0.000 1.035 156 V HN 0.744 nan 8.190 nan 0.000 0.445 157 P HA 0.227 nan 4.420 nan 0.000 0.274 157 P C 0.339 177.634 177.300 -0.008 0.000 1.246 157 P CA 0.052 63.153 63.100 0.002 0.000 0.795 157 P CB 0.707 32.412 31.700 0.008 0.000 1.006 158 T N 0.000 114.551 114.554 -0.005 0.000 3.816 158 T HA 0.000 4.351 4.350 0.001 0.000 0.228 158 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 158 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658