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 1l8h_1_K DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.518 175.510 0.013 0.000 1.280 13 N CA 0.000 53.056 53.050 0.011 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 1.300 122.535 121.223 0.020 0.000 2.422 14 L HA 0.574 4.915 4.340 0.001 0.000 0.264 14 L C -1.047 175.848 176.870 0.041 0.000 0.984 14 L CA -0.676 54.179 54.840 0.025 0.000 0.819 14 L CB 2.164 44.240 42.059 0.028 0.000 1.330 14 L HN 0.404 nan 8.230 nan 0.000 0.410 15 L N 1.378 122.623 121.223 0.037 0.000 2.399 15 L HA 0.331 4.672 4.340 0.001 0.000 0.265 15 L C -0.362 176.562 176.870 0.091 0.000 1.089 15 L CA -0.397 54.478 54.840 0.057 0.000 0.802 15 L CB 0.888 42.964 42.059 0.028 0.000 1.180 15 L HN 0.613 nan 8.230 nan 0.000 0.454 16 Y N 0.758 121.056 120.300 -0.004 0.000 2.319 16 Y HA 0.312 4.863 4.550 0.001 0.000 0.328 16 Y C 0.145 176.042 175.900 -0.005 0.000 1.133 16 Y CA 0.358 58.455 58.100 -0.004 0.000 1.265 16 Y CB 1.055 39.513 38.460 -0.003 0.000 1.218 16 Y HN 0.615 nan 8.280 nan 0.000 0.508 17 T N 6.086 120.123 114.554 -0.861 0.000 3.097 17 T HA 0.271 4.621 4.350 0.001 0.000 0.332 17 T C 0.098 174.383 174.700 -0.691 0.000 1.269 17 T CA -0.822 60.847 62.100 -0.718 0.000 1.076 17 T CB 1.070 69.763 68.868 -0.292 0.000 1.209 17 T HN 0.857 nan 8.240 nan 0.000 0.474 18 R N 2.199 122.382 120.500 -0.529 0.000 2.357 18 R HA 0.056 4.397 4.340 0.001 0.000 0.202 18 R C 0.798 177.024 176.300 -0.124 0.000 1.047 18 R CA -0.039 55.923 56.100 -0.231 0.000 1.034 18 R CB -0.115 30.113 30.300 -0.119 0.000 0.875 18 R HN 0.383 nan 8.270 nan 0.000 0.473 19 N N 2.956 121.570 118.700 -0.144 0.000 2.423 19 N HA -0.093 4.648 4.740 0.001 0.000 0.275 19 N C -0.151 175.330 175.510 -0.048 0.000 1.283 19 N CA 0.330 53.330 53.050 -0.083 0.000 0.932 19 N CB 0.518 38.955 38.487 -0.084 0.000 1.185 19 N HN 0.208 nan 8.380 nan 0.000 0.483 20 D N 2.607 122.991 120.400 -0.027 0.000 2.644 20 D HA -0.046 4.594 4.640 0.001 0.000 0.252 20 D C 0.144 176.440 176.300 -0.007 0.000 1.254 20 D CA -0.263 53.733 54.000 -0.007 0.000 0.884 20 D CB -0.544 40.255 40.800 -0.001 0.000 1.034 20 D HN 0.123 nan 8.370 nan 0.000 0.473 21 V N -1.512 118.395 119.914 -0.012 0.000 2.472 21 V HA 0.438 4.558 4.120 0.001 0.000 0.290 21 V C 0.626 176.718 176.094 -0.003 0.000 1.037 21 V CA -1.209 61.086 62.300 -0.009 0.000 0.908 21 V CB 0.967 32.781 31.823 -0.016 0.000 0.985 21 V HN 0.256 nan 8.190 nan 0.000 0.454 22 S N 1.557 117.257 115.700 -0.000 0.000 2.642 22 S HA -0.073 4.397 4.470 0.001 0.000 0.308 22 S C 0.548 175.151 174.600 0.004 0.000 1.255 22 S CA 0.510 58.712 58.200 0.003 0.000 1.057 22 S CB -0.013 63.188 63.200 0.001 0.000 0.785 22 S HN 0.861 nan 8.310 nan 0.000 0.500 23 D N 2.285 122.690 120.400 0.010 0.000 2.265 23 D HA -0.083 4.557 4.640 0.001 0.000 0.208 23 D C 1.966 178.269 176.300 0.005 0.000 0.977 23 D CA 1.463 55.469 54.000 0.011 0.000 0.871 23 D CB -0.279 40.531 40.800 0.017 0.000 0.925 23 D HN 0.614 nan 8.370 nan 0.000 0.485 24 S N 0.146 115.848 115.700 0.003 0.000 2.344 24 S HA -0.208 4.263 4.470 0.001 0.000 0.217 24 S C 1.832 176.430 174.600 -0.002 0.000 1.033 24 S CA 1.255 59.455 58.200 0.001 0.000 1.017 24 S CB -0.136 63.065 63.200 0.000 0.000 0.941 24 S HN 0.212 nan 8.310 nan 0.000 0.430 25 E N 0.559 120.756 120.200 -0.004 0.000 2.072 25 E HA -0.095 4.256 4.350 0.001 0.000 0.191 25 E C 2.361 178.955 176.600 -0.009 0.000 0.985 25 E CA 0.890 57.285 56.400 -0.007 0.000 0.801 25 E CB -0.070 29.624 29.700 -0.009 0.000 0.750 25 E HN 0.478 nan 8.360 nan 0.000 0.452 26 K N 1.078 121.473 120.400 -0.008 0.000 2.015 26 K HA -0.232 4.088 4.320 0.001 0.000 0.216 26 K C 2.118 178.713 176.600 -0.009 0.000 1.052 26 K CA 1.659 57.940 56.287 -0.011 0.000 0.937 26 K CB -0.152 32.344 32.500 -0.007 0.000 0.719 26 K HN -0.012 nan 8.250 nan 0.000 0.446 27 K N 0.353 120.750 120.400 -0.004 0.000 2.020 27 K HA -0.211 4.110 4.320 0.001 0.000 0.212 27 K C 2.285 178.881 176.600 -0.006 0.000 1.050 27 K CA 1.617 57.902 56.287 -0.003 0.000 0.929 27 K CB -0.340 32.160 32.500 0.000 0.000 0.714 27 K HN 0.203 nan 8.250 nan 0.000 0.443 28 A N 1.036 123.852 122.820 -0.006 0.000 1.873 28 A HA -0.231 4.089 4.320 0.001 0.000 0.218 28 A C 2.347 179.925 177.584 -0.011 0.000 1.193 28 A CA 2.469 54.501 52.037 -0.007 0.000 0.629 28 A CB -1.272 17.724 19.000 -0.007 0.000 0.826 28 A HN 0.343 nan 8.150 nan 0.000 0.447 29 T N -0.159 114.387 114.554 -0.014 0.000 2.652 29 T HA -0.144 4.206 4.350 0.001 0.000 0.267 29 T C 1.860 176.547 174.700 -0.022 0.000 1.039 29 T CA 1.739 63.827 62.100 -0.020 0.000 1.153 29 T CB -0.656 68.199 68.868 -0.022 0.000 0.863 29 T HN 0.164 nan 8.240 nan 0.000 0.428 30 V N 2.052 121.955 119.914 -0.019 0.000 2.527 30 V HA -0.204 3.916 4.120 0.001 0.000 0.255 30 V C 2.582 178.666 176.094 -0.017 0.000 1.081 30 V CA 1.626 63.914 62.300 -0.020 0.000 1.092 30 V CB -0.652 31.162 31.823 -0.015 0.000 0.673 30 V HN 0.487 nan 8.190 nan 0.000 0.470 31 E N -0.284 119.908 120.200 -0.013 0.000 2.028 31 E HA -0.146 4.204 4.350 0.001 0.000 0.190 31 E C 2.157 178.751 176.600 -0.011 0.000 0.984 31 E CA 0.942 57.336 56.400 -0.009 0.000 0.800 31 E CB -0.524 29.173 29.700 -0.006 0.000 0.758 31 E HN 0.490 nan 8.360 nan 0.000 0.448 32 L N 1.083 122.297 121.223 -0.015 0.000 2.012 32 L HA -0.160 4.181 4.340 0.001 0.000 0.210 32 L C 2.197 179.051 176.870 -0.026 0.000 1.073 32 L CA 1.407 56.236 54.840 -0.017 0.000 0.748 32 L CB -0.782 41.265 42.059 -0.020 0.000 0.891 32 L HN 0.037 nan 8.230 nan 0.000 0.431 33 L N 0.129 121.330 121.223 -0.037 0.000 1.976 33 L HA -0.210 4.130 4.340 0.001 0.000 0.209 33 L C 2.469 179.307 176.870 -0.053 0.000 1.071 33 L CA 1.723 56.529 54.840 -0.058 0.000 0.746 33 L CB -1.490 40.535 42.059 -0.057 0.000 0.890 33 L HN 0.406 nan 8.230 nan 0.000 0.432 34 N N -0.525 118.155 118.700 -0.033 0.000 2.258 34 N HA -0.228 4.513 4.740 0.001 0.000 0.187 34 N C 2.037 177.542 175.510 -0.007 0.000 1.012 34 N CA 0.900 53.938 53.050 -0.021 0.000 0.870 34 N CB -0.051 38.429 38.487 -0.012 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.664 121.161 120.500 -0.004 0.000 2.070 35 R HA -0.090 4.251 4.340 0.001 0.000 0.233 35 R C 1.942 178.263 176.300 0.034 0.000 1.137 35 R CA 1.195 57.303 56.100 0.013 0.000 0.945 35 R CB 0.070 30.376 30.300 0.011 0.000 0.845 35 R HN 0.197 nan 8.270 nan 0.000 0.430 36 Q N 0.117 119.927 119.800 0.018 0.000 2.050 36 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 36 Q C 2.301 178.340 176.000 0.066 0.000 0.980 36 Q CA 1.529 57.365 55.803 0.055 0.000 0.840 36 Q CB -0.547 28.131 28.738 -0.099 0.000 0.898 36 Q HN 0.242 nan 8.270 nan 0.000 0.424 37 V N 1.974 121.862 119.914 -0.044 0.000 2.250 37 V HA -0.300 3.821 4.120 0.001 0.000 0.250 37 V C 2.428 178.570 176.094 0.079 0.000 1.060 37 V CA 1.709 63.998 62.300 -0.018 0.000 1.030 37 V CB -0.754 31.049 31.823 -0.033 0.000 0.643 37 V HN 0.262 nan 8.190 nan 0.000 0.445 38 I N -0.161 120.447 120.570 0.063 0.000 2.091 38 I HA -0.351 3.819 4.170 0.001 0.000 0.239 38 I C 2.571 178.743 176.117 0.091 0.000 1.061 38 I CA 2.304 63.643 61.300 0.064 0.000 1.317 38 I CB -1.517 36.510 38.000 0.045 0.000 1.031 38 I HN 0.480 nan 8.210 nan 0.000 0.401 39 Q N 0.356 120.225 119.800 0.116 0.000 2.077 39 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 39 Q C 2.406 178.463 176.000 0.096 0.000 0.989 39 Q CA 2.058 57.921 55.803 0.100 0.000 0.853 39 Q CB -0.177 28.635 28.738 0.124 0.000 0.907 39 Q HN 0.332 nan 8.270 nan 0.000 0.418 40 F N 0.530 120.451 119.950 -0.049 0.000 2.075 40 F HA -0.183 4.345 4.527 0.001 0.000 0.297 40 F C 2.177 177.953 175.800 -0.041 0.000 1.113 40 F CA 1.157 59.125 58.000 -0.053 0.000 1.218 40 F CB -0.443 38.543 39.000 -0.023 0.000 0.984 40 F HN 0.105 nan 8.300 nan 0.000 0.472 41 I N -0.120 120.561 120.570 0.185 0.000 2.145 41 I HA -0.365 3.806 4.170 0.001 0.000 0.244 41 I C 2.273 178.415 176.117 0.042 0.000 1.075 41 I CA 1.968 63.326 61.300 0.095 0.000 1.332 41 I CB -0.535 37.509 38.000 0.073 0.000 1.033 41 I HN 0.124 nan 8.210 nan 0.000 0.410 42 D N 0.960 121.377 120.400 0.030 0.000 2.084 42 D HA -0.212 4.428 4.640 0.001 0.000 0.194 42 D C 2.044 178.316 176.300 -0.046 0.000 0.990 42 D CA 1.176 55.178 54.000 0.003 0.000 0.826 42 D CB -0.167 40.639 40.800 0.011 0.000 0.971 42 D HN 0.134 nan 8.370 nan 0.000 0.453 43 L N 0.542 121.699 121.223 -0.110 0.000 2.137 43 L HA -0.212 4.128 4.340 0.001 0.000 0.213 43 L C 2.307 179.071 176.870 -0.177 0.000 1.085 43 L CA 2.448 57.153 54.840 -0.225 0.000 0.760 43 L CB -0.979 40.804 42.059 -0.460 0.000 0.893 43 L HN 0.232 nan 8.230 nan 0.000 0.434 44 S N -1.284 114.354 115.700 -0.103 0.000 2.357 44 S HA -0.155 4.316 4.470 0.001 0.000 0.221 44 S C 1.953 176.497 174.600 -0.093 0.000 1.031 44 S CA 1.294 59.455 58.200 -0.066 0.000 0.982 44 S CB -0.901 62.295 63.200 -0.007 0.000 0.853 44 S HN 0.401 nan 8.310 nan 0.000 0.458 45 L N 1.388 122.574 121.223 -0.061 0.000 2.131 45 L HA 0.002 4.343 4.340 0.001 0.000 0.210 45 L C 2.519 179.322 176.870 -0.112 0.000 1.092 45 L CA 0.890 55.696 54.840 -0.057 0.000 0.759 45 L CB -0.722 41.346 42.059 0.016 0.000 0.903 45 L HN 0.283 nan 8.230 nan 0.000 0.435 46 I N -0.390 120.108 120.570 -0.120 0.000 2.179 46 I HA -0.261 3.910 4.170 0.001 0.000 0.242 46 I C 2.449 178.372 176.117 -0.322 0.000 1.088 46 I CA 1.734 62.902 61.300 -0.220 0.000 1.357 46 I CB -1.777 36.136 38.000 -0.144 0.000 1.051 46 I HN 0.302 nan 8.210 nan 0.000 0.409 47 T N 1.039 115.480 114.554 -0.188 0.000 2.684 47 T HA -0.163 4.188 4.350 0.001 0.000 0.267 47 T C 1.997 176.502 174.700 -0.325 0.000 1.036 47 T CA 1.099 63.105 62.100 -0.158 0.000 1.148 47 T CB -0.121 68.733 68.868 -0.024 0.000 0.863 47 T HN 0.146 nan 8.240 nan 0.000 0.436 48 K N 0.869 120.998 120.400 -0.452 0.000 2.103 48 K HA -0.092 4.228 4.320 0.001 0.000 0.207 48 K C 2.490 178.589 176.600 -0.835 0.000 1.048 48 K CA 1.295 57.052 56.287 -0.884 0.000 0.930 48 K CB -0.471 31.384 32.500 -1.075 0.000 0.716 48 K HN 0.309 nan 8.250 nan 0.000 0.444 49 Q N 0.698 120.280 119.800 -0.363 0.000 2.002 49 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 49 Q C 1.880 177.853 176.000 -0.046 0.000 0.988 49 Q CA 2.396 58.196 55.803 -0.004 0.000 0.843 49 Q CB -0.538 28.169 28.738 -0.051 0.000 0.908 49 Q HN 0.249 nan 8.270 nan 0.000 0.420 50 A N -0.403 122.250 122.820 -0.278 0.000 1.865 50 A HA -0.266 4.054 4.320 0.001 0.000 0.217 50 A C 2.044 179.473 177.584 -0.258 0.000 1.191 50 A CA 2.061 53.917 52.037 -0.302 0.000 0.623 50 A CB -1.391 17.478 19.000 -0.218 0.000 0.826 50 A HN 0.752 nan 8.150 nan 0.000 0.444 51 H N -1.327 117.553 119.070 -0.316 0.000 2.260 51 H HA -0.266 4.290 4.556 0.001 0.000 0.288 51 H C 1.915 177.281 175.328 0.062 0.000 1.094 51 H CA 2.858 58.743 56.048 -0.271 0.000 1.197 51 H CB -0.408 29.009 29.762 -0.575 0.000 1.346 51 H HN 0.624 nan 8.280 nan 0.000 0.486 52 W N 0.727 122.034 121.300 0.012 0.000 2.333 52 W HA -0.072 4.588 4.660 0.000 0.000 0.316 52 W C 0.951 177.486 176.519 0.027 0.000 1.215 52 W CA 1.017 58.368 57.345 0.010 0.000 1.278 52 W CB -0.890 28.616 29.460 0.076 0.000 1.154 52 W HN 0.331 nan 8.180 nan 0.000 0.486 53 N N 0.738 119.603 118.700 0.275 0.000 2.994 53 N HA 0.113 4.854 4.740 0.001 0.000 0.306 53 N C -0.238 175.369 175.510 0.162 0.000 1.348 53 N CA 0.235 53.424 53.050 0.232 0.000 1.109 53 N CB -0.326 38.322 38.487 0.268 0.000 1.415 53 N HN 0.204 nan 8.380 nan 0.000 0.529 54 M N -1.306 118.360 119.600 0.110 0.000 2.326 54 M HA 0.565 5.046 4.480 0.001 0.000 0.306 54 M C -0.809 175.581 176.300 0.150 0.000 1.054 54 M CA -0.727 54.658 55.300 0.142 0.000 0.922 54 M CB 2.595 35.205 32.600 0.016 0.000 1.632 54 M HN -0.208 nan 8.290 nan 0.000 0.436 55 R N 1.347 121.925 120.500 0.131 0.000 2.888 55 R HA 1.003 5.344 4.340 0.001 0.000 0.264 55 R C -0.211 176.123 176.300 0.056 0.000 1.045 55 R CA -0.413 55.652 56.100 -0.058 0.000 0.962 55 R CB 2.358 32.598 30.300 -0.100 0.000 1.210 55 R HN 1.126 nan 8.270 nan 0.000 0.479 56 G N -0.026 108.778 108.800 0.006 0.000 2.306 56 G HA2 0.200 4.161 3.960 0.001 0.000 0.262 56 G HA3 0.200 4.161 3.960 0.001 0.000 0.262 56 G C -1.503 173.449 174.900 0.087 0.000 1.263 56 G CA -0.496 44.637 45.100 0.056 0.000 1.088 56 G HN 0.725 nan 8.290 nan 0.000 0.489 57 A N -0.499 122.368 122.820 0.078 0.000 2.354 57 A HA 0.660 4.981 4.320 0.001 0.000 0.269 57 A C 1.069 178.703 177.584 0.084 0.000 1.109 57 A CA 1.303 53.382 52.037 0.070 0.000 0.800 57 A CB 0.294 19.319 19.000 0.041 0.000 1.045 57 A HN 2.506 nan 8.150 nan 0.000 0.489 58 N N -0.316 118.425 118.700 0.068 0.000 2.741 58 N HA -0.259 4.482 4.740 0.001 0.000 0.250 58 N C 0.103 175.637 175.510 0.040 0.000 1.115 58 N CA 1.495 54.562 53.050 0.029 0.000 0.724 58 N CB -1.932 36.551 38.487 -0.005 0.000 1.090 58 N HN 0.821 nan 8.380 nan 0.000 0.558 59 F N 0.433 120.371 119.950 -0.019 0.000 2.026 59 F HA -0.141 4.386 4.527 0.001 0.000 0.296 59 F C 2.083 177.883 175.800 0.000 0.000 1.133 59 F CA 1.873 59.863 58.000 -0.016 0.000 1.188 59 F CB -0.663 38.313 39.000 -0.041 0.000 0.968 59 F HN 0.181 nan 8.300 nan 0.000 0.476 60 I N 1.441 121.623 120.570 -0.647 0.000 2.113 60 I HA -0.297 3.874 4.170 0.001 0.000 0.242 60 I C 2.520 178.398 176.117 -0.398 0.000 1.064 60 I CA 1.780 62.659 61.300 -0.702 0.000 1.320 60 I CB -1.332 36.557 38.000 -0.186 0.000 1.028 60 I HN 0.353 nan 8.210 nan 0.000 0.406 61 A N -0.556 122.118 122.820 -0.243 0.000 1.873 61 A HA -0.210 4.111 4.320 0.001 0.000 0.218 61 A C 2.413 179.849 177.584 -0.247 0.000 1.193 61 A CA 2.601 54.514 52.037 -0.206 0.000 0.629 61 A CB -1.374 17.529 19.000 -0.161 0.000 0.826 61 A HN 0.346 nan 8.150 nan 0.000 0.447 62 V N -0.275 119.499 119.914 -0.233 0.000 2.379 62 V HA -0.246 3.875 4.120 0.001 0.000 0.245 62 V C 2.473 178.415 176.094 -0.253 0.000 1.044 62 V CA 2.012 64.177 62.300 -0.225 0.000 1.036 62 V CB -1.007 30.739 31.823 -0.128 0.000 0.664 62 V HN 0.811 nan 8.190 nan 0.000 0.453 63 H N 0.767 119.582 119.070 -0.424 0.000 2.321 63 H HA -0.222 4.334 4.556 0.001 0.000 0.295 63 H C 2.281 177.508 175.328 -0.169 0.000 1.102 63 H CA 2.453 58.256 56.048 -0.408 0.000 1.266 63 H CB 0.211 29.372 29.762 -1.002 0.000 1.363 63 H HN 0.585 nan 8.280 nan 0.000 0.492 64 E N 0.298 120.312 120.200 -0.310 0.000 2.046 64 E HA -0.158 4.192 4.350 0.001 0.000 0.190 64 E C 2.566 178.924 176.600 -0.404 0.000 0.982 64 E CA 0.740 56.958 56.400 -0.303 0.000 0.800 64 E CB -0.179 29.401 29.700 -0.199 0.000 0.756 64 E HN 0.452 nan 8.360 nan 0.000 0.449 65 M N 0.960 120.303 119.600 -0.428 0.000 2.108 65 M HA -0.246 4.235 4.480 0.001 0.000 0.257 65 M C 1.904 177.591 176.300 -1.022 0.000 1.071 65 M CA 1.451 56.379 55.300 -0.621 0.000 1.093 65 M CB -0.011 32.264 32.600 -0.542 0.000 1.345 65 M HN 0.091 nan 8.290 nan 0.000 0.403 66 L N 0.803 121.558 121.223 -0.780 0.000 2.017 66 L HA -0.244 4.097 4.340 0.001 0.000 0.208 66 L C 2.290 178.764 176.870 -0.659 0.000 1.073 66 L CA 1.983 56.388 54.840 -0.724 0.000 0.745 66 L CB -1.557 40.275 42.059 -0.377 0.000 0.894 66 L HN 0.399 nan 8.230 nan 0.000 0.432 67 D N -0.595 119.402 120.400 -0.671 0.000 2.158 67 D HA -0.172 4.468 4.640 0.001 0.000 0.197 67 D C 2.073 178.121 176.300 -0.421 0.000 0.995 67 D CA 1.346 54.965 54.000 -0.636 0.000 0.846 67 D CB 0.027 40.450 40.800 -0.628 0.000 0.941 67 D HN 0.385 nan 8.370 nan 0.000 0.456 68 G N -0.213 108.310 108.800 -0.461 0.000 2.421 68 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 68 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 68 G C 1.466 176.247 174.900 -0.199 0.000 1.171 68 G CA 0.465 45.375 45.100 -0.316 0.000 0.775 68 G HN 0.187 nan 8.290 nan 0.000 0.543 69 F N 0.979 120.671 119.950 -0.430 0.000 2.069 69 F HA 0.007 4.535 4.527 0.001 0.000 0.298 69 F C 2.632 178.342 175.800 -0.149 0.000 1.113 69 F CA 0.958 58.631 58.000 -0.545 0.000 1.214 69 F CB -1.183 37.446 39.000 -0.619 0.000 0.978 69 F HN 0.060 nan 8.300 nan 0.000 0.474 70 R N 0.270 120.783 120.500 0.020 0.000 2.134 70 R HA -0.233 4.107 4.340 0.001 0.000 0.248 70 R C 2.013 178.331 176.300 0.029 0.000 1.143 70 R CA 2.573 58.664 56.100 -0.015 0.000 0.957 70 R CB -0.783 29.415 30.300 -0.171 0.000 0.867 70 R HN 0.302 nan 8.270 nan 0.000 0.441 71 T N 0.402 114.955 114.554 -0.001 0.000 2.746 71 T HA -0.123 4.228 4.350 0.001 0.000 0.267 71 T C 1.842 176.598 174.700 0.092 0.000 1.039 71 T CA 1.476 63.590 62.100 0.022 0.000 1.142 71 T CB -0.318 68.545 68.868 -0.008 0.000 0.866 71 T HN 0.491 nan 8.240 nan 0.000 0.444 72 A N 1.142 124.077 122.820 0.191 0.000 1.898 72 A HA 0.027 4.347 4.320 0.001 0.000 0.216 72 A C 2.196 180.002 177.584 0.370 0.000 1.181 72 A CA 1.025 53.242 52.037 0.300 0.000 0.620 72 A CB -0.751 18.623 19.000 0.624 0.000 0.819 72 A HN 0.308 nan 8.150 nan 0.000 0.442 73 L N 0.294 121.755 121.223 0.397 0.000 1.970 73 L HA -0.201 4.139 4.340 0.001 0.000 0.212 73 L C 2.444 179.511 176.870 0.329 0.000 1.071 73 L CA 1.569 56.655 54.840 0.411 0.000 0.751 73 L CB -0.817 41.384 42.059 0.238 0.000 0.889 73 L HN 0.347 nan 8.230 nan 0.000 0.432 74 I N -1.113 119.564 120.570 0.178 0.000 2.145 74 I HA -0.431 3.739 4.170 0.001 0.000 0.244 74 I C 2.867 179.020 176.117 0.061 0.000 1.075 74 I CA 1.588 62.950 61.300 0.103 0.000 1.332 74 I CB -1.745 36.286 38.000 0.052 0.000 1.033 74 I HN 0.472 nan 8.210 nan 0.000 0.410 75 C N 1.322 120.632 119.300 0.017 0.000 2.386 75 C HA -0.246 4.215 4.460 0.001 0.000 0.279 75 C C 2.950 177.871 174.990 -0.114 0.000 1.208 75 C CA 1.276 60.242 59.018 -0.086 0.000 1.747 75 C CB -1.225 26.406 27.740 -0.181 0.000 2.046 75 C HN 0.480 nan 8.230 nan 0.000 0.453 76 H N 0.352 119.441 119.070 0.033 0.000 2.265 76 H HA -0.168 4.388 4.556 0.001 0.000 0.295 76 H C 2.317 177.532 175.328 -0.188 0.000 1.084 76 H CA 2.071 58.080 56.048 -0.066 0.000 1.261 76 H CB -1.267 28.488 29.762 -0.012 0.000 1.360 76 H HN 0.619 nan 8.280 nan 0.000 0.487 77 L N 0.564 121.774 121.223 -0.021 0.000 1.997 77 L HA -0.326 4.014 4.340 0.001 0.000 0.227 77 L C 2.642 179.457 176.870 -0.091 0.000 1.087 77 L CA 2.258 57.030 54.840 -0.113 0.000 0.797 77 L CB -0.593 41.524 42.059 0.095 0.000 0.902 77 L HN 0.281 nan 8.230 nan 0.000 0.441 78 A N -1.214 121.583 122.820 -0.039 0.000 1.933 78 A HA -0.205 4.115 4.320 0.001 0.000 0.218 78 A C 2.181 179.732 177.584 -0.056 0.000 1.175 78 A CA 2.286 54.299 52.037 -0.039 0.000 0.628 78 A CB -1.112 17.873 19.000 -0.025 0.000 0.814 78 A HN 0.624 nan 8.150 nan 0.000 0.444 79 T N 0.173 114.688 114.554 -0.065 0.000 2.746 79 T HA -0.165 4.185 4.350 0.001 0.000 0.267 79 T C 1.939 176.595 174.700 -0.074 0.000 1.039 79 T CA 1.837 63.900 62.100 -0.062 0.000 1.142 79 T CB -0.324 68.512 68.868 -0.053 0.000 0.866 79 T HN 0.481 nan 8.240 nan 0.000 0.444 80 M N 0.912 120.446 119.600 -0.112 0.000 2.077 80 M HA -0.021 4.459 4.480 0.001 0.000 0.261 80 M C 2.919 179.165 176.300 -0.091 0.000 1.070 80 M CA 1.583 56.806 55.300 -0.127 0.000 1.125 80 M CB -0.597 31.872 32.600 -0.219 0.000 1.339 80 M HN 0.299 nan 8.290 nan 0.000 0.409 81 A N 0.826 123.595 122.820 -0.084 0.000 1.884 81 A HA -0.245 4.075 4.320 0.001 0.000 0.219 81 A C 1.945 179.502 177.584 -0.045 0.000 1.197 81 A CA 2.232 54.236 52.037 -0.055 0.000 0.637 81 A CB -0.973 18.002 19.000 -0.041 0.000 0.827 81 A HN 0.599 nan 8.150 nan 0.000 0.450 82 E N -1.228 118.945 120.200 -0.044 0.000 2.110 82 E HA -0.244 4.106 4.350 0.001 0.000 0.193 82 E C 2.270 178.847 176.600 -0.040 0.000 0.988 82 E CA 1.216 57.594 56.400 -0.038 0.000 0.804 82 E CB -0.197 29.481 29.700 -0.036 0.000 0.745 82 E HN 0.468 nan 8.360 nan 0.000 0.458 83 R N 1.526 121.999 120.500 -0.046 0.000 2.083 83 R HA -0.143 4.197 4.340 0.001 0.000 0.237 83 R C 2.046 178.321 176.300 -0.041 0.000 1.137 83 R CA 1.848 57.922 56.100 -0.045 0.000 0.951 83 R CB -0.906 29.364 30.300 -0.051 0.000 0.851 83 R HN 0.163 nan 8.270 nan 0.000 0.434 84 A N -0.211 122.584 122.820 -0.042 0.000 1.851 84 A HA -0.145 4.176 4.320 0.001 0.000 0.216 84 A C 2.388 179.953 177.584 -0.031 0.000 1.195 84 A CA 2.113 54.129 52.037 -0.035 0.000 0.622 84 A CB -1.072 17.908 19.000 -0.034 0.000 0.831 84 A HN 0.177 nan 8.150 nan 0.000 0.444 85 V N 0.254 120.150 119.914 -0.030 0.000 2.317 85 V HA -0.393 3.727 4.120 0.001 0.000 0.251 85 V C 2.632 178.706 176.094 -0.033 0.000 1.065 85 V CA 2.464 64.748 62.300 -0.027 0.000 1.049 85 V CB -1.166 30.643 31.823 -0.025 0.000 0.651 85 V HN 0.676 nan 8.190 nan 0.000 0.450 86 Q N -0.497 119.281 119.800 -0.038 0.000 2.170 86 Q HA -0.084 4.256 4.340 0.001 0.000 0.203 86 Q C 1.914 177.884 176.000 -0.051 0.000 0.976 86 Q CA 1.177 56.953 55.803 -0.046 0.000 0.858 86 Q CB -0.181 28.531 28.738 -0.043 0.000 0.907 86 Q HN 0.553 nan 8.270 nan 0.000 0.433 87 L N -0.559 120.639 121.223 -0.042 0.000 2.627 87 L HA 0.153 4.493 4.340 0.001 0.000 0.232 87 L C 1.008 177.858 176.870 -0.033 0.000 1.150 87 L CA 0.363 55.180 54.840 -0.039 0.000 0.917 87 L CB -0.098 41.942 42.059 -0.031 0.000 1.104 87 L HN 0.450 nan 8.230 nan 0.000 0.445 88 G N -0.569 108.210 108.800 -0.035 0.000 2.195 88 G HA2 -0.233 3.727 3.960 0.001 0.000 0.246 88 G HA3 -0.233 3.727 3.960 0.001 0.000 0.246 88 G C 0.640 175.533 174.900 -0.011 0.000 0.984 88 G CA -0.152 44.935 45.100 -0.022 0.000 0.633 88 G HN 0.510 nan 8.290 nan 0.000 0.525 89 G N -1.121 107.670 108.800 -0.015 0.000 2.570 89 G HA2 0.560 4.521 3.960 0.001 0.000 0.276 89 G HA3 0.560 4.521 3.960 0.001 0.000 0.276 89 G C -0.358 174.536 174.900 -0.009 0.000 1.346 89 G CA 0.283 45.377 45.100 -0.010 0.000 1.034 89 G HN 1.050 nan 8.290 nan 0.000 0.512 90 V N 0.556 120.466 119.914 -0.007 0.000 2.419 90 V HA 0.542 4.663 4.120 0.001 0.000 0.287 90 V C 0.510 176.600 176.094 -0.007 0.000 1.017 90 V CA -0.753 61.544 62.300 -0.005 0.000 0.844 90 V CB 0.965 32.788 31.823 -0.000 0.000 1.011 90 V HN 1.080 nan 8.190 nan 0.000 0.429 91 A N 6.855 129.669 122.820 -0.010 0.000 2.524 91 A HA 0.565 4.885 4.320 0.001 0.000 0.250 91 A C -0.265 177.317 177.584 -0.004 0.000 1.078 91 A CA 0.220 52.251 52.037 -0.011 0.000 0.761 91 A CB -0.121 18.870 19.000 -0.015 0.000 1.012 91 A HN 0.809 nan 8.150 nan 0.000 0.500 92 L N 3.084 124.307 121.223 -0.001 0.000 2.280 92 L HA 0.618 4.959 4.340 0.001 0.000 0.287 92 L C 0.936 177.812 176.870 0.010 0.000 1.023 92 L CA -0.101 54.742 54.840 0.005 0.000 0.819 92 L CB 1.739 43.802 42.059 0.007 0.000 1.212 92 L HN 0.833 nan 8.230 nan 0.000 0.420 93 G N 0.798 109.606 108.800 0.013 0.000 5.021 93 G HA2 0.149 4.109 3.960 0.001 0.000 0.254 93 G HA3 0.149 4.109 3.960 0.001 0.000 0.254 93 G C 0.126 175.040 174.900 0.023 0.000 0.932 93 G CA -0.096 45.016 45.100 0.020 0.000 0.743 93 G HN 0.518 nan 8.290 nan 0.000 0.441 94 T N -2.692 111.875 114.554 0.022 0.000 2.913 94 T HA 0.407 4.758 4.350 0.001 0.000 0.287 94 T C 1.660 176.377 174.700 0.028 0.000 1.008 94 T CA 0.400 62.514 62.100 0.024 0.000 1.067 94 T CB 1.698 70.578 68.868 0.020 0.000 0.996 94 T HN -0.099 nan 8.240 nan 0.000 0.513 95 T N 2.028 116.600 114.554 0.030 0.000 2.624 95 T HA -0.233 4.117 4.350 0.001 0.000 0.268 95 T C 2.278 176.996 174.700 0.031 0.000 1.041 95 T CA 1.950 64.070 62.100 0.034 0.000 1.159 95 T CB -0.442 68.448 68.868 0.036 0.000 0.863 95 T HN 0.795 nan 8.240 nan 0.000 0.434 96 Q N 1.208 121.024 119.800 0.027 0.000 2.029 96 Q HA -0.122 4.218 4.340 0.001 0.000 0.209 96 Q C 2.544 178.558 176.000 0.024 0.000 0.999 96 Q CA 1.514 57.331 55.803 0.024 0.000 0.857 96 Q CB -1.606 27.145 28.738 0.021 0.000 0.926 96 Q HN 0.473 nan 8.270 nan 0.000 0.415 97 V N 1.791 121.719 119.914 0.022 0.000 2.332 97 V HA -0.253 3.867 4.120 0.001 0.000 0.248 97 V C 2.582 178.690 176.094 0.025 0.000 1.055 97 V CA 1.576 63.889 62.300 0.021 0.000 1.038 97 V CB -0.631 31.204 31.823 0.019 0.000 0.651 97 V HN 0.239 nan 8.190 nan 0.000 0.450 98 I N 0.819 121.406 120.570 0.028 0.000 2.072 98 I HA -0.239 3.931 4.170 0.001 0.000 0.235 98 I C 2.504 178.640 176.117 0.032 0.000 1.058 98 I CA 1.936 63.255 61.300 0.032 0.000 1.320 98 I CB -1.815 36.207 38.000 0.037 0.000 1.047 98 I HN 0.457 nan 8.210 nan 0.000 0.397 99 N N 0.852 119.572 118.700 0.034 0.000 2.247 99 N HA -0.220 4.520 4.740 0.001 0.000 0.189 99 N C 1.912 177.440 175.510 0.029 0.000 1.009 99 N CA 1.944 55.015 53.050 0.034 0.000 0.872 99 N CB 0.118 38.626 38.487 0.035 0.000 0.980 99 N HN 0.384 nan 8.380 nan 0.000 0.436 100 S N 0.467 116.182 115.700 0.026 0.000 2.311 100 S HA 0.020 4.491 4.470 0.001 0.000 0.209 100 S C 1.516 176.129 174.600 0.021 0.000 1.029 100 S CA 0.856 59.069 58.200 0.022 0.000 0.968 100 S CB -0.075 63.137 63.200 0.020 0.000 0.946 100 S HN 0.381 nan 8.310 nan 0.000 0.450 101 K N 1.233 121.646 120.400 0.022 0.000 2.487 101 K HA 0.097 4.418 4.320 0.001 0.000 0.192 101 K C 0.451 177.065 176.600 0.023 0.000 1.027 101 K CA 0.053 56.353 56.287 0.021 0.000 1.054 101 K CB -0.162 32.349 32.500 0.019 0.000 0.824 101 K HN 0.345 nan 8.250 nan 0.000 0.510 102 T N 3.386 117.955 114.554 0.026 0.000 2.831 102 T HA 0.044 4.394 4.350 0.001 0.000 0.291 102 T C -1.538 173.176 174.700 0.023 0.000 0.981 102 T CA -1.357 60.759 62.100 0.027 0.000 1.174 102 T CB 0.622 69.508 68.868 0.030 0.000 0.929 102 T HN 0.089 nan 8.240 nan 0.000 0.532 103 P HA 0.203 nan 4.420 nan 0.000 0.255 103 P C -0.332 176.977 177.300 0.015 0.000 1.301 103 P CA 0.064 63.174 63.100 0.016 0.000 0.817 103 P CB 0.099 31.807 31.700 0.013 0.000 1.259 104 L N 0.053 121.287 121.223 0.019 0.000 2.322 104 L HA 0.402 4.743 4.340 0.001 0.000 0.281 104 L C 0.857 177.753 176.870 0.043 0.000 1.014 104 L CA -1.140 53.716 54.840 0.027 0.000 0.815 104 L CB 1.941 44.012 42.059 0.021 0.000 1.247 104 L HN -0.158 nan 8.230 nan 0.000 0.421 105 K N 1.504 121.932 120.400 0.046 0.000 2.455 105 K HA 0.019 4.339 4.320 0.001 0.000 0.269 105 K C 0.308 176.950 176.600 0.070 0.000 0.972 105 K CA -0.010 56.303 56.287 0.044 0.000 0.938 105 K CB 0.764 33.282 32.500 0.030 0.000 0.931 105 K HN 0.591 nan 8.250 nan 0.000 0.507 106 S N 1.847 117.583 115.700 0.061 0.000 2.576 106 S HA 0.014 4.485 4.470 0.001 0.000 0.276 106 S C -0.912 173.756 174.600 0.114 0.000 1.339 106 S CA -0.478 57.776 58.200 0.091 0.000 1.039 106 S CB 0.220 63.459 63.200 0.065 0.000 0.902 106 S HN 0.449 nan 8.310 nan 0.000 0.516 107 Y N 4.564 124.891 120.300 0.045 0.000 2.316 107 Y HA 0.382 4.933 4.550 0.001 0.000 0.331 107 Y C -2.037 173.891 175.900 0.046 0.000 1.083 107 Y CA -1.965 56.167 58.100 0.054 0.000 1.206 107 Y CB 0.651 39.160 38.460 0.082 0.000 1.195 107 Y HN 0.559 nan 8.280 nan 0.000 0.497 108 P HA -0.052 nan 4.420 nan 0.000 0.258 108 P C -0.550 176.721 177.300 -0.048 0.000 1.187 108 P CA 0.501 63.449 63.100 -0.252 0.000 0.767 108 P CB 0.360 31.798 31.700 -0.436 0.000 0.770 109 L N 3.154 124.392 121.223 0.024 0.000 2.737 109 L HA 0.130 4.470 4.340 0.001 0.000 0.236 109 L C 0.802 177.683 176.870 0.018 0.000 1.219 109 L CA 0.941 55.829 54.840 0.081 0.000 1.021 109 L CB -0.708 41.409 42.059 0.097 0.000 1.291 109 L HN 0.345 nan 8.230 nan 0.000 0.470 110 D N -2.251 118.113 120.400 -0.059 0.000 2.486 110 D HA 0.089 4.730 4.640 0.001 0.000 0.243 110 D C 0.713 176.890 176.300 -0.204 0.000 1.146 110 D CA -0.260 53.695 54.000 -0.075 0.000 0.821 110 D CB -0.016 40.775 40.800 -0.016 0.000 1.201 110 D HN 0.200 nan 8.370 nan 0.000 0.525 111 I N -1.428 118.973 120.570 -0.282 0.000 3.004 111 I HA 0.310 4.480 4.170 0.001 0.000 0.287 111 I C 0.568 176.398 176.117 -0.479 0.000 1.144 111 I CA -0.327 60.776 61.300 -0.329 0.000 1.353 111 I CB 0.656 38.387 38.000 -0.448 0.000 1.417 111 I HN -0.084 nan 8.210 nan 0.000 0.602 112 H N 0.636 119.729 119.070 0.038 0.000 2.636 112 H HA 0.134 4.690 4.556 0.001 0.000 0.202 112 H C 0.258 175.727 175.328 0.235 0.000 0.870 112 H CA -0.238 55.931 56.048 0.201 0.000 0.943 112 H CB 0.082 29.909 29.762 0.108 0.000 1.259 112 H HN 0.655 nan 8.280 nan 0.000 0.440 113 N N 2.513 121.352 118.700 0.232 0.000 2.412 113 N HA -0.060 4.680 4.740 0.001 0.000 0.258 113 N C 1.478 177.139 175.510 0.252 0.000 1.236 113 N CA 0.208 53.371 53.050 0.188 0.000 0.882 113 N CB 1.468 40.017 38.487 0.103 0.000 1.066 113 N HN -0.112 nan 8.380 nan 0.000 0.465 114 V N 3.969 124.027 119.914 0.239 0.000 2.218 114 V HA -0.347 3.773 4.120 0.001 0.000 0.251 114 V C 2.496 178.709 176.094 0.198 0.000 1.057 114 V CA 1.842 64.283 62.300 0.235 0.000 1.022 114 V CB -0.662 31.260 31.823 0.166 0.000 0.645 114 V HN 0.712 nan 8.190 nan 0.000 0.451 115 Q N -0.478 119.397 119.800 0.124 0.000 2.118 115 Q HA -0.292 4.049 4.340 0.001 0.000 0.211 115 Q C 2.037 178.087 176.000 0.084 0.000 0.998 115 Q CA 2.288 58.144 55.803 0.088 0.000 0.872 115 Q CB -0.914 27.859 28.738 0.058 0.000 0.925 115 Q HN 0.696 nan 8.270 nan 0.000 0.414 116 D N -0.386 120.049 120.400 0.059 0.000 2.106 116 D HA -0.166 4.474 4.640 0.001 0.000 0.191 116 D C 1.917 178.217 176.300 -0.001 0.000 0.997 116 D CA 1.140 55.129 54.000 -0.017 0.000 0.834 116 D CB -0.428 40.310 40.800 -0.104 0.000 0.956 116 D HN 0.401 nan 8.370 nan 0.000 0.448 117 H N -0.100 119.036 119.070 0.109 0.000 2.290 117 H HA -0.104 4.453 4.556 0.001 0.000 0.298 117 H C 2.338 177.769 175.328 0.171 0.000 1.087 117 H CA 0.796 56.963 56.048 0.198 0.000 1.291 117 H CB -0.405 29.483 29.762 0.210 0.000 1.369 117 H HN 0.092 nan 8.280 nan 0.000 0.492 118 L N 1.219 122.585 121.223 0.237 0.000 1.997 118 L HA -0.229 4.112 4.340 0.001 0.000 0.216 118 L C 2.540 179.485 176.870 0.126 0.000 1.074 118 L CA 1.718 56.642 54.840 0.141 0.000 0.763 118 L CB -0.638 41.474 42.059 0.088 0.000 0.890 118 L HN 0.143 nan 8.230 nan 0.000 0.434 119 K N -0.895 119.566 120.400 0.102 0.000 1.991 119 K HA -0.196 4.125 4.320 0.001 0.000 0.212 119 K C 2.090 178.748 176.600 0.097 0.000 1.049 119 K CA 1.498 57.831 56.287 0.076 0.000 0.932 119 K CB -0.234 32.290 32.500 0.040 0.000 0.717 119 K HN 0.246 nan 8.250 nan 0.000 0.441 120 E N 0.906 121.166 120.200 0.100 0.000 2.070 120 E HA -0.201 4.149 4.350 0.001 0.000 0.197 120 E C 2.157 178.932 176.600 0.290 0.000 1.004 120 E CA 1.217 57.690 56.400 0.122 0.000 0.805 120 E CB -0.263 29.424 29.700 -0.023 0.000 0.744 120 E HN 0.304 nan 8.360 nan 0.000 0.451 121 L N 0.399 121.838 121.223 0.359 0.000 2.017 121 L HA -0.164 4.176 4.340 0.001 0.000 0.208 121 L C 2.631 179.676 176.870 0.291 0.000 1.073 121 L CA 1.092 56.145 54.840 0.355 0.000 0.745 121 L CB -0.619 41.575 42.059 0.226 0.000 0.894 121 L HN 0.064 nan 8.230 nan 0.000 0.432 122 A N 0.186 123.106 122.820 0.168 0.000 1.903 122 A HA -0.296 4.024 4.320 0.001 0.000 0.219 122 A C 1.917 179.598 177.584 0.162 0.000 1.191 122 A CA 2.369 54.484 52.037 0.131 0.000 0.638 122 A CB -0.674 18.382 19.000 0.094 0.000 0.823 122 A HN 0.391 nan 8.150 nan 0.000 0.451 123 D N -0.544 119.943 120.400 0.145 0.000 2.078 123 D HA -0.146 4.495 4.640 0.001 0.000 0.193 123 D C 2.293 178.666 176.300 0.123 0.000 0.990 123 D CA 1.442 55.510 54.000 0.113 0.000 0.827 123 D CB -0.402 40.449 40.800 0.086 0.000 0.975 123 D HN 0.428 nan 8.370 nan 0.000 0.451 124 R N -0.024 120.571 120.500 0.159 0.000 2.091 124 R HA -0.168 4.173 4.340 0.001 0.000 0.238 124 R C 2.428 178.759 176.300 0.051 0.000 1.136 124 R CA 0.876 57.040 56.100 0.108 0.000 0.959 124 R CB -1.108 29.278 30.300 0.143 0.000 0.856 124 R HN 0.354 nan 8.270 nan 0.000 0.437 125 Y N 1.514 121.816 120.300 0.004 0.000 2.145 125 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 125 Y C 2.784 178.655 175.900 -0.048 0.000 1.145 125 Y CA 1.422 59.497 58.100 -0.041 0.000 1.148 125 Y CB -0.679 37.770 38.460 -0.018 0.000 0.981 125 Y HN 0.150 nan 8.280 nan 0.000 0.507 126 A N 0.391 123.297 122.820 0.144 0.000 1.873 126 A HA -0.227 4.093 4.320 0.001 0.000 0.218 126 A C 2.168 179.763 177.584 0.018 0.000 1.193 126 A CA 2.068 54.148 52.037 0.071 0.000 0.629 126 A CB -0.993 18.051 19.000 0.072 0.000 0.826 126 A HN 0.367 nan 8.150 nan 0.000 0.447 127 I N 0.040 120.617 120.570 0.012 0.000 2.087 127 I HA -0.238 3.932 4.170 0.001 0.000 0.240 127 I C 2.555 178.646 176.117 -0.044 0.000 1.054 127 I CA 1.645 62.938 61.300 -0.011 0.000 1.311 127 I CB -1.694 36.301 38.000 -0.009 0.000 1.024 127 I HN 0.182 nan 8.210 nan 0.000 0.402 128 V N 1.310 121.163 119.914 -0.101 0.000 2.358 128 V HA -0.211 3.910 4.120 0.001 0.000 0.246 128 V C 2.857 178.867 176.094 -0.140 0.000 1.047 128 V CA 1.648 63.849 62.300 -0.165 0.000 1.035 128 V CB -1.323 30.277 31.823 -0.371 0.000 0.658 128 V HN 0.472 nan 8.190 nan 0.000 0.452 129 A N 0.791 123.536 122.820 -0.125 0.000 1.883 129 A HA -0.248 4.072 4.320 0.001 0.000 0.217 129 A C 2.119 179.671 177.584 -0.054 0.000 1.186 129 A CA 2.224 54.206 52.037 -0.091 0.000 0.624 129 A CB -0.661 18.315 19.000 -0.040 0.000 0.822 129 A HN 0.610 nan 8.150 nan 0.000 0.444 130 N N 0.017 118.697 118.700 -0.034 0.000 2.080 130 N HA -0.141 4.599 4.740 0.001 0.000 0.189 130 N C 1.543 177.043 175.510 -0.017 0.000 1.036 130 N CA 1.530 54.567 53.050 -0.021 0.000 0.846 130 N CB -0.610 37.870 38.487 -0.010 0.000 1.015 130 N HN 0.540 nan 8.380 nan 0.000 0.423 131 D N 1.128 121.520 120.400 -0.013 0.000 2.116 131 D HA -0.121 4.520 4.640 0.001 0.000 0.193 131 D C 1.932 178.238 176.300 0.010 0.000 0.998 131 D CA 0.595 54.595 54.000 -0.000 0.000 0.836 131 D CB -0.279 40.524 40.800 0.006 0.000 0.951 131 D HN 0.016 nan 8.370 nan 0.000 0.449 132 V N 0.520 120.447 119.914 0.022 0.000 2.358 132 V HA -0.179 3.941 4.120 0.001 0.000 0.246 132 V C 2.635 178.728 176.094 -0.000 0.000 1.047 132 V CA 2.299 64.623 62.300 0.041 0.000 1.035 132 V CB -0.453 31.436 31.823 0.109 0.000 0.658 132 V HN 0.179 nan 8.190 nan 0.000 0.452 133 R N -0.525 119.964 120.500 -0.019 0.000 2.105 133 R HA -0.220 4.121 4.340 0.001 0.000 0.239 133 R C 2.256 178.541 176.300 -0.024 0.000 1.135 133 R CA 1.921 58.002 56.100 -0.032 0.000 0.967 133 R CB -0.132 30.145 30.300 -0.039 0.000 0.861 133 R HN 0.370 nan 8.270 nan 0.000 0.442 134 K N 0.061 120.451 120.400 -0.017 0.000 2.076 134 K HA 0.104 4.425 4.320 0.001 0.000 0.204 134 K C 1.824 178.417 176.600 -0.013 0.000 1.051 134 K CA 1.321 57.600 56.287 -0.014 0.000 0.949 134 K CB -0.447 32.047 32.500 -0.010 0.000 0.726 134 K HN 0.248 nan 8.250 nan 0.000 0.443 135 A N 1.152 123.967 122.820 -0.009 0.000 2.042 135 A HA -0.200 4.121 4.320 0.001 0.000 0.222 135 A C 2.037 179.610 177.584 -0.018 0.000 1.167 135 A CA 1.555 53.586 52.037 -0.010 0.000 0.649 135 A CB -0.977 18.021 19.000 -0.004 0.000 0.809 135 A HN 0.292 nan 8.150 nan 0.000 0.457 136 I N -0.557 119.999 120.570 -0.022 0.000 2.423 136 I HA -0.224 3.947 4.170 0.001 0.000 0.254 136 I C 2.517 178.620 176.117 -0.023 0.000 1.151 136 I CA 0.955 62.239 61.300 -0.027 0.000 1.421 136 I CB -0.653 37.328 38.000 -0.031 0.000 1.079 136 I HN 0.410 nan 8.210 nan 0.000 0.431 137 G N 0.970 109.758 108.800 -0.019 0.000 2.424 137 G HA2 -0.176 3.785 3.960 0.001 0.000 0.214 137 G HA3 -0.176 3.785 3.960 0.001 0.000 0.214 137 G C 1.398 176.289 174.900 -0.015 0.000 1.202 137 G CA 0.259 45.349 45.100 -0.017 0.000 0.793 137 G HN 0.435 nan 8.290 nan 0.000 0.534 138 E N 1.018 121.209 120.200 -0.014 0.000 2.396 138 E HA 0.049 4.400 4.350 0.001 0.000 0.200 138 E C 1.436 178.027 176.600 -0.015 0.000 1.023 138 E CA 0.200 56.592 56.400 -0.012 0.000 0.857 138 E CB -0.150 29.544 29.700 -0.011 0.000 0.775 138 E HN 0.363 nan 8.360 nan 0.000 0.525 139 A N 1.825 124.634 122.820 -0.018 0.000 2.489 139 A HA -0.026 4.294 4.320 0.001 0.000 0.289 139 A C 0.820 178.393 177.584 -0.018 0.000 1.216 139 A CA 0.100 52.125 52.037 -0.021 0.000 0.883 139 A CB 0.079 19.064 19.000 -0.025 0.000 1.110 139 A HN 0.101 nan 8.150 nan 0.000 0.523 140 K N 1.587 121.977 120.400 -0.017 0.000 2.007 140 K HA -0.080 4.240 4.320 0.001 0.000 0.206 140 K C 0.427 177.018 176.600 -0.016 0.000 1.047 140 K CA 1.020 57.298 56.287 -0.015 0.000 0.937 140 K CB -0.064 32.428 32.500 -0.013 0.000 0.718 140 K HN 0.767 nan 8.250 nan 0.000 0.438 141 D N 1.542 121.931 120.400 -0.018 0.000 2.371 141 D HA -0.041 4.599 4.640 0.001 0.000 0.256 141 D C 0.416 176.703 176.300 -0.021 0.000 1.193 141 D CA 0.084 54.072 54.000 -0.020 0.000 0.881 141 D CB 0.685 41.472 40.800 -0.022 0.000 1.143 141 D HN 0.037 nan 8.370 nan 0.000 0.473 142 D N 3.460 123.849 120.400 -0.019 0.000 2.103 142 D HA -0.200 4.440 4.640 0.001 0.000 0.190 142 D C 1.037 177.323 176.300 -0.022 0.000 0.997 142 D CA 1.210 55.198 54.000 -0.019 0.000 0.833 142 D CB 0.047 40.837 40.800 -0.017 0.000 0.961 142 D HN 0.556 nan 8.370 nan 0.000 0.447 143 D N 0.441 120.828 120.400 -0.022 0.000 2.103 143 D HA -0.133 4.508 4.640 0.001 0.000 0.190 143 D C 2.135 178.418 176.300 -0.028 0.000 0.997 143 D CA 1.599 55.584 54.000 -0.024 0.000 0.833 143 D CB -0.868 39.917 40.800 -0.025 0.000 0.961 143 D HN 0.160 nan 8.370 nan 0.000 0.447 144 T N 0.750 115.286 114.554 -0.031 0.000 2.737 144 T HA -0.178 4.172 4.350 0.001 0.000 0.269 144 T C 1.939 176.616 174.700 -0.039 0.000 1.040 144 T CA 1.651 63.728 62.100 -0.038 0.000 1.142 144 T CB -0.367 68.479 68.868 -0.036 0.000 0.861 144 T HN 0.254 nan 8.240 nan 0.000 0.456 145 A N 1.558 124.358 122.820 -0.032 0.000 1.858 145 A HA -0.146 4.174 4.320 0.001 0.000 0.216 145 A C 2.075 179.639 177.584 -0.033 0.000 1.190 145 A CA 2.109 54.127 52.037 -0.032 0.000 0.617 145 A CB -1.054 17.930 19.000 -0.026 0.000 0.827 145 A HN 0.541 nan 8.150 nan 0.000 0.443 146 D N -0.173 120.211 120.400 -0.028 0.000 2.103 146 D HA -0.196 4.445 4.640 0.001 0.000 0.190 146 D C 1.759 178.045 176.300 -0.025 0.000 0.997 146 D CA 2.001 55.986 54.000 -0.024 0.000 0.833 146 D CB -0.252 40.536 40.800 -0.019 0.000 0.961 146 D HN 0.459 nan 8.370 nan 0.000 0.447 147 I N 0.002 120.556 120.570 -0.026 0.000 2.181 147 I HA -0.322 3.848 4.170 0.001 0.000 0.247 147 I C 2.347 178.438 176.117 -0.043 0.000 1.081 147 I CA 0.990 62.276 61.300 -0.024 0.000 1.340 147 I CB -0.401 37.574 38.000 -0.041 0.000 1.036 147 I HN 0.225 nan 8.210 nan 0.000 0.417 148 L N -0.313 120.873 121.223 -0.061 0.000 2.072 148 L HA -0.143 4.197 4.340 0.001 0.000 0.205 148 L C 2.627 179.453 176.870 -0.075 0.000 1.079 148 L CA 1.337 56.131 54.840 -0.077 0.000 0.752 148 L CB -0.903 41.119 42.059 -0.061 0.000 0.906 148 L HN 0.207 nan 8.230 nan 0.000 0.436 149 T N 0.187 114.707 114.554 -0.057 0.000 2.684 149 T HA -0.235 4.116 4.350 0.001 0.000 0.267 149 T C 2.045 176.699 174.700 -0.075 0.000 1.036 149 T CA 1.509 63.574 62.100 -0.059 0.000 1.148 149 T CB -0.305 68.537 68.868 -0.043 0.000 0.863 149 T HN 0.450 nan 8.240 nan 0.000 0.436 150 A N 1.476 124.265 122.820 -0.053 0.000 1.877 150 A HA 0.134 4.454 4.320 0.001 0.000 0.216 150 A C 2.670 180.160 177.584 -0.157 0.000 1.186 150 A CA 1.956 53.978 52.037 -0.025 0.000 0.620 150 A CB -1.213 17.828 19.000 0.069 0.000 0.822 150 A HN 0.518 nan 8.150 nan 0.000 0.443 151 A N -0.643 122.001 122.820 -0.292 0.000 1.858 151 A HA -0.129 4.191 4.320 0.001 0.000 0.216 151 A C 2.506 179.837 177.584 -0.422 0.000 1.190 151 A CA 2.376 53.970 52.037 -0.738 0.000 0.617 151 A CB -1.213 17.569 19.000 -0.364 0.000 0.827 151 A HN 0.691 nan 8.150 nan 0.000 0.443 152 S N -0.508 115.069 115.700 -0.206 0.000 2.369 152 S HA -0.320 4.150 4.470 0.001 0.000 0.225 152 S C 2.169 176.636 174.600 -0.221 0.000 1.043 152 S CA 2.128 60.233 58.200 -0.159 0.000 1.074 152 S CB -0.446 62.692 63.200 -0.103 0.000 0.962 152 S HN 0.552 nan 8.310 nan 0.000 0.433 153 R N 0.734 121.115 120.500 -0.199 0.000 2.159 153 R HA -0.167 4.174 4.340 0.001 0.000 0.252 153 R C 1.895 178.018 176.300 -0.294 0.000 1.144 153 R CA 2.428 58.413 56.100 -0.192 0.000 0.961 153 R CB -0.609 29.612 30.300 -0.131 0.000 0.877 153 R HN 0.480 nan 8.270 nan 0.000 0.444 154 D N -0.600 119.544 120.400 -0.428 0.000 2.084 154 D HA -0.116 4.524 4.640 0.001 0.000 0.196 154 D C 1.827 177.445 176.300 -1.135 0.000 0.985 154 D CA 0.790 54.301 54.000 -0.815 0.000 0.826 154 D CB -0.217 40.121 40.800 -0.769 0.000 0.978 154 D HN 0.073 nan 8.370 nan 0.000 0.456 155 L N 1.279 122.063 121.223 -0.731 0.000 2.021 155 L HA -0.225 4.115 4.340 0.001 0.000 0.215 155 L C 1.807 178.513 176.870 -0.274 0.000 1.074 155 L CA 1.844 56.414 54.840 -0.450 0.000 0.760 155 L CB -1.153 40.734 42.059 -0.287 0.000 0.889 155 L HN 0.066 nan 8.230 nan 0.000 0.433 156 D N -0.567 119.693 120.400 -0.234 0.000 2.104 156 D HA -0.213 4.427 4.640 0.001 0.000 0.194 156 D C 2.200 178.461 176.300 -0.064 0.000 0.994 156 D CA 1.258 55.188 54.000 -0.116 0.000 0.830 156 D CB -0.076 40.654 40.800 -0.116 0.000 0.959 156 D HN 0.283 nan 8.370 nan 0.000 0.452 157 K N -0.046 120.258 120.400 -0.160 0.000 2.057 157 K HA -0.128 4.192 4.320 0.001 0.000 0.207 157 K C 2.210 178.772 176.600 -0.063 0.000 1.049 157 K CA 0.953 57.212 56.287 -0.048 0.000 0.931 157 K CB -0.287 32.110 32.500 -0.172 0.000 0.714 157 K HN 0.190 nan 8.250 nan 0.000 0.440 158 F N 0.643 120.349 119.950 -0.407 0.000 2.075 158 F HA -0.251 4.277 4.527 0.001 0.000 0.297 158 F C 2.383 177.938 175.800 -0.408 0.000 1.113 158 F CA 0.033 57.572 58.000 -0.768 0.000 1.218 158 F CB -0.342 38.022 39.000 -1.060 0.000 0.984 158 F HN 0.110 nan 8.300 nan 0.000 0.472 159 L N 0.624 121.859 121.223 0.020 0.000 1.997 159 L HA -0.273 4.067 4.340 0.001 0.000 0.216 159 L C 2.155 179.120 176.870 0.157 0.000 1.074 159 L CA 1.927 56.807 54.840 0.066 0.000 0.763 159 L CB -1.391 40.736 42.059 0.113 0.000 0.890 159 L HN 0.384 nan 8.230 nan 0.000 0.434 160 W N -0.161 121.151 121.300 0.019 0.000 2.318 160 W HA -0.300 4.360 4.660 0.001 0.000 0.313 160 W C 2.313 178.988 176.519 0.261 0.000 1.221 160 W CA 1.902 59.306 57.345 0.099 0.000 1.266 160 W CB -0.967 28.530 29.460 0.062 0.000 1.150 160 W HN 0.206 nan 8.180 nan 0.000 0.496 161 F N 0.519 120.341 119.950 -0.213 0.000 2.171 161 F HA -0.171 4.357 4.527 0.001 0.000 0.300 161 F C 2.376 178.085 175.800 -0.151 0.000 1.090 161 F CA 1.379 59.179 58.000 -0.333 0.000 1.293 161 F CB -1.354 37.617 39.000 -0.047 0.000 1.013 161 F HN -0.087 nan 8.300 nan 0.000 0.486 162 I N -0.474 120.173 120.570 0.127 0.000 2.163 162 I HA -0.264 3.906 4.170 0.001 0.000 0.240 162 I C 2.292 178.426 176.117 0.029 0.000 1.081 162 I CA 1.320 62.642 61.300 0.038 0.000 1.353 162 I CB -0.651 37.308 38.000 -0.068 0.000 1.054 162 I HN 0.117 nan 8.210 nan 0.000 0.407 163 E N 1.058 121.296 120.200 0.062 0.000 2.023 163 E HA -0.204 4.147 4.350 0.001 0.000 0.196 163 E C 2.244 178.876 176.600 0.053 0.000 1.003 163 E CA 1.868 58.316 56.400 0.081 0.000 0.809 163 E CB -0.146 29.640 29.700 0.144 0.000 0.755 163 E HN 0.342 nan 8.360 nan 0.000 0.449 164 S N 1.091 116.809 115.700 0.030 0.000 2.461 164 S HA -0.139 4.332 4.470 0.001 0.000 0.246 164 S C 1.351 175.912 174.600 -0.065 0.000 1.007 164 S CA 0.742 58.927 58.200 -0.026 0.000 0.976 164 S CB -0.203 62.881 63.200 -0.194 0.000 0.763 164 S HN 0.244 nan 8.310 nan 0.000 0.508 165 N N 0.503 119.165 118.700 -0.064 0.000 2.325 165 N HA 0.211 4.951 4.740 0.001 0.000 0.182 165 N C 0.064 175.564 175.510 -0.017 0.000 1.088 165 N CA 0.168 53.180 53.050 -0.064 0.000 0.879 165 N CB 0.218 38.655 38.487 -0.084 0.000 0.983 165 N HN 0.409 nan 8.380 nan 0.000 0.471 166 I N 2.810 123.385 120.570 0.008 0.000 2.452 166 I HA 0.002 4.172 4.170 0.001 0.000 0.287 166 I C 1.021 177.151 176.117 0.022 0.000 1.079 166 I CA -0.280 61.035 61.300 0.024 0.000 1.387 166 I CB 0.542 38.565 38.000 0.038 0.000 1.404 166 I HN 0.080 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.709 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440