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 2j87_1_A DATA FIRST_RESID 4 DATA SEQUENCE GHIQLIIGPM FSGKSTELIR RVRRYQIAQY KCVTIKYSND NXXXXXXXXX DATA SEQUENCE XXXXXXALEA TKLCDVLQSI TDFSVIGIDE GQFFPDIVEF CERMANEGKI DATA SEQUENCE VIVAALDGTF QRKPFNNILN LLILSEMVVK LTAVCMKCFK EASFSKRLGE DATA SEQUENCE ETEIEIIGGN DMYQSVCRKC YVG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 4 G C 0.000 174.984 174.900 0.140 0.000 0.946 4 G CA 0.000 45.138 45.100 0.063 0.000 0.502 5 H N -1.695 117.362 119.070 -0.022 0.000 3.016 5 H HA 0.555 5.109 4.556 -0.004 0.000 0.289 5 H C -2.149 173.155 175.328 -0.039 0.000 1.224 5 H CA -0.742 55.295 56.048 -0.018 0.000 1.485 5 H CB 0.460 30.226 29.762 0.007 0.000 1.999 5 H HN 0.642 nan 8.280 nan 0.000 0.511 6 I N 4.091 124.503 120.570 -0.263 0.000 2.466 6 I HA 0.310 4.493 4.170 0.022 0.000 0.289 6 I C -0.435 175.563 176.117 -0.197 0.000 1.026 6 I CA -0.645 60.473 61.300 -0.304 0.000 1.078 6 I CB 2.016 39.943 38.000 -0.123 0.000 1.249 6 I HN 0.557 nan 8.210 nan 0.000 0.429 7 Q N 5.232 124.894 119.800 -0.230 0.000 2.215 7 Q HA 0.687 5.040 4.340 0.022 0.000 0.256 7 Q C -1.270 174.701 176.000 -0.049 0.000 0.972 7 Q CA -0.850 54.920 55.803 -0.054 0.000 0.889 7 Q CB 3.073 31.800 28.738 -0.018 0.000 1.281 7 Q HN 0.388 nan 8.270 nan 0.000 0.456 8 L N 2.363 123.576 121.223 -0.017 0.000 2.482 8 L HA 0.563 4.916 4.340 0.022 0.000 0.263 8 L C -1.951 174.907 176.870 -0.019 0.000 0.957 8 L CA -0.628 54.198 54.840 -0.024 0.000 0.836 8 L CB 2.036 44.083 42.059 -0.020 0.000 1.324 8 L HN 0.649 nan 8.230 nan 0.000 0.406 9 I N 5.411 125.963 120.570 -0.031 0.000 2.533 9 I HA 0.554 4.737 4.170 0.022 0.000 0.290 9 I C 0.236 176.324 176.117 -0.048 0.000 1.056 9 I CA -0.169 61.111 61.300 -0.034 0.000 1.057 9 I CB 1.933 39.913 38.000 -0.033 0.000 1.240 9 I HN 0.557 nan 8.210 nan 0.000 0.423 10 I N 1.491 122.032 120.570 -0.048 0.000 3.567 10 I HA 1.107 5.290 4.170 0.022 0.000 0.302 10 I C 0.223 176.301 176.117 -0.066 0.000 1.158 10 I CA -0.995 60.269 61.300 -0.059 0.000 1.027 10 I CB 1.914 39.887 38.000 -0.045 0.000 1.363 10 I HN 0.754 nan 8.210 nan 0.000 0.480 11 G N 0.373 109.131 108.800 -0.071 0.000 2.371 11 G HA2 0.145 4.118 3.960 0.022 0.000 0.663 11 G HA3 0.145 4.118 3.960 0.022 0.000 0.663 11 G C -3.287 171.562 174.900 -0.086 0.000 1.311 11 G CA -0.464 44.582 45.100 -0.089 0.000 0.985 11 G HN 0.630 nan 8.290 nan 0.000 0.566 12 P HA 0.340 nan 4.420 nan 0.000 0.312 12 P C 0.553 177.753 177.300 -0.166 0.000 1.307 12 P CA -0.247 62.806 63.100 -0.078 0.000 0.738 12 P CB 0.362 32.045 31.700 -0.028 0.000 1.422 13 M N -2.116 117.303 119.600 -0.301 0.000 2.197 13 M HA 0.221 4.714 4.480 0.022 0.000 0.305 13 M C 0.404 176.395 176.300 -0.516 0.000 1.162 13 M CA -0.032 54.912 55.300 -0.594 0.000 1.099 13 M CB -0.310 31.646 32.600 -1.073 0.000 1.430 13 M HN 0.247 nan 8.290 nan 0.000 0.481 14 F N -2.126 117.816 119.950 -0.014 0.000 2.890 14 F HA -0.302 4.239 4.527 0.024 0.000 0.346 14 F C 1.606 177.392 175.800 -0.023 0.000 0.660 14 F CA 0.877 58.870 58.000 -0.012 0.000 1.091 14 F CB -2.671 36.328 39.000 -0.001 0.000 1.535 14 F HN 0.617 nan 8.300 nan 0.000 0.314 15 S N -0.357 115.369 115.700 0.043 0.000 2.419 15 S HA 0.200 4.683 4.470 0.022 0.000 0.235 15 S C 2.035 176.643 174.600 0.013 0.000 1.019 15 S CA 1.475 59.681 58.200 0.009 0.000 0.982 15 S CB -0.521 62.652 63.200 -0.044 0.000 0.789 15 S HN 1.509 nan 8.310 nan 0.000 0.490 16 G N 1.036 109.848 108.800 0.020 0.000 2.140 16 G HA2 -0.228 3.745 3.960 0.022 0.000 0.211 16 G HA3 -0.228 3.745 3.960 0.022 0.000 0.211 16 G C 0.651 175.547 174.900 -0.007 0.000 1.013 16 G CA 0.421 45.530 45.100 0.015 0.000 0.705 16 G HN 0.419 nan 8.290 nan 0.000 0.508 17 K N 0.813 121.196 120.400 -0.028 0.000 1.963 17 K HA -0.112 4.221 4.320 0.022 0.000 0.216 17 K C 2.928 179.508 176.600 -0.033 0.000 1.045 17 K CA 1.983 58.243 56.287 -0.044 0.000 0.954 17 K CB -0.553 31.901 32.500 -0.078 0.000 0.732 17 K HN 0.618 nan 8.250 nan 0.000 0.442 18 S N 1.049 116.728 115.700 -0.034 0.000 2.392 18 S HA -0.206 4.277 4.470 0.022 0.000 0.232 18 S C 2.092 176.689 174.600 -0.006 0.000 1.041 18 S CA 2.141 60.329 58.200 -0.020 0.000 1.026 18 S CB -1.105 62.087 63.200 -0.012 0.000 0.845 18 S HN 0.284 nan 8.310 nan 0.000 0.465 19 T N 1.778 116.332 114.554 -0.001 0.000 2.777 19 T HA -0.040 4.323 4.350 0.022 0.000 0.266 19 T C 1.771 176.474 174.700 0.006 0.000 1.040 19 T CA 1.458 63.562 62.100 0.006 0.000 1.141 19 T CB -0.433 68.442 68.868 0.010 0.000 0.868 19 T HN 0.604 nan 8.240 nan 0.000 0.444 20 E N 1.559 121.759 120.200 0.001 0.000 2.023 20 E HA -0.143 4.220 4.350 0.022 0.000 0.196 20 E C 2.052 178.657 176.600 0.007 0.000 1.003 20 E CA 0.936 57.338 56.400 0.003 0.000 0.809 20 E CB -0.778 28.921 29.700 -0.002 0.000 0.755 20 E HN 0.257 nan 8.360 nan 0.000 0.449 21 L N 0.889 122.112 121.223 -0.001 0.000 2.011 21 L HA -0.252 4.101 4.340 0.022 0.000 0.225 21 L C 2.438 179.313 176.870 0.009 0.000 1.084 21 L CA 2.649 57.487 54.840 -0.002 0.000 0.791 21 L CB -1.408 40.643 42.059 -0.013 0.000 0.898 21 L HN 0.535 nan 8.230 nan 0.000 0.440 22 I N -0.477 120.099 120.570 0.010 0.000 2.163 22 I HA -0.297 3.886 4.170 0.022 0.000 0.243 22 I C 2.676 178.810 176.117 0.028 0.000 1.085 22 I CA 2.063 63.374 61.300 0.018 0.000 1.347 22 I CB -0.654 37.356 38.000 0.016 0.000 1.044 22 I HN 0.464 nan 8.210 nan 0.000 0.408 23 R N 0.606 121.120 120.500 0.024 0.000 2.103 23 R HA -0.201 4.152 4.340 0.022 0.000 0.242 23 R C 2.520 178.846 176.300 0.042 0.000 1.142 23 R CA 1.872 57.987 56.100 0.026 0.000 0.960 23 R CB -0.306 30.004 30.300 0.017 0.000 0.858 23 R HN 0.408 nan 8.270 nan 0.000 0.439 24 R N -0.278 120.254 120.500 0.053 0.000 2.152 24 R HA -0.084 4.269 4.340 0.022 0.000 0.232 24 R C 2.218 178.620 176.300 0.170 0.000 1.117 24 R CA 1.376 57.536 56.100 0.101 0.000 0.981 24 R CB -0.063 30.288 30.300 0.085 0.000 0.870 24 R HN 0.146 nan 8.270 nan 0.000 0.451 25 V N 0.293 120.269 119.914 0.104 0.000 2.273 25 V HA -0.168 3.965 4.120 0.022 0.000 0.242 25 V C 2.304 178.484 176.094 0.143 0.000 1.035 25 V CA 1.339 63.703 62.300 0.108 0.000 1.013 25 V CB -0.528 31.320 31.823 0.041 0.000 0.652 25 V HN 0.241 nan 8.190 nan 0.000 0.452 26 R N -0.158 120.394 120.500 0.087 0.000 2.134 26 R HA -0.250 4.103 4.340 0.022 0.000 0.248 26 R C 2.568 178.898 176.300 0.050 0.000 1.143 26 R CA 2.137 58.277 56.100 0.066 0.000 0.957 26 R CB -0.380 29.945 30.300 0.041 0.000 0.867 26 R HN 0.428 nan 8.270 nan 0.000 0.441 27 R N -1.008 119.507 120.500 0.025 0.000 2.189 27 R HA -0.271 4.082 4.340 0.022 0.000 0.252 27 R C 2.164 178.354 176.300 -0.184 0.000 1.134 27 R CA 2.510 58.561 56.100 -0.083 0.000 0.954 27 R CB -0.536 29.691 30.300 -0.121 0.000 0.890 27 R HN 0.366 nan 8.270 nan 0.000 0.443 28 Y N -0.314 119.881 120.300 -0.175 0.000 2.243 28 Y HA -0.122 4.437 4.550 0.016 0.000 0.293 28 Y C 2.692 178.506 175.900 -0.144 0.000 1.124 28 Y CA 1.207 59.073 58.100 -0.389 0.000 1.159 28 Y CB -0.404 37.766 38.460 -0.484 0.000 1.008 28 Y HN 0.166 nan 8.280 nan 0.000 0.527 29 Q N 0.170 120.070 119.800 0.166 0.000 2.061 29 Q HA -0.234 4.119 4.340 0.022 0.000 0.204 29 Q C 1.930 178.011 176.000 0.135 0.000 0.984 29 Q CA 1.812 57.724 55.803 0.181 0.000 0.846 29 Q CB -0.383 28.439 28.738 0.140 0.000 0.902 29 Q HN 0.462 nan 8.270 nan 0.000 0.421 30 I N 0.282 120.897 120.570 0.075 0.000 3.241 30 I HA -0.066 4.117 4.170 0.022 0.000 0.280 30 I C 0.841 176.988 176.117 0.051 0.000 1.320 30 I CA 0.652 61.983 61.300 0.051 0.000 1.413 30 I CB -0.141 37.871 38.000 0.021 0.000 1.060 30 I HN 0.217 nan 8.210 nan 0.000 0.500 31 A N 0.074 122.944 122.820 0.084 0.000 2.545 31 A HA 0.295 4.628 4.320 0.022 0.000 0.277 31 A C 0.280 178.023 177.584 0.265 0.000 1.301 31 A CA -0.267 51.850 52.037 0.134 0.000 0.935 31 A CB -0.167 18.881 19.000 0.080 0.000 1.093 31 A HN 0.414 nan 8.150 nan 0.000 0.519 32 Q N -1.239 118.690 119.800 0.214 0.000 2.451 32 Q HA -0.207 4.146 4.340 0.022 0.000 0.334 32 Q C -1.330 174.807 176.000 0.229 0.000 1.462 32 Q CA 1.042 56.948 55.803 0.172 0.000 0.876 32 Q CB -2.712 26.077 28.738 0.084 0.000 1.125 32 Q HN 0.641 nan 8.270 nan 0.000 0.358 33 Y N -0.031 120.316 120.300 0.079 0.000 2.549 33 Y HA 0.391 4.955 4.550 0.023 0.000 0.339 33 Y C 0.923 176.875 175.900 0.087 0.000 1.053 33 Y CA -1.217 56.941 58.100 0.096 0.000 1.105 33 Y CB 1.175 39.739 38.460 0.173 0.000 1.258 33 Y HN -0.096 nan 8.280 nan 0.000 0.478 34 K N 2.386 122.893 120.400 0.178 0.000 2.220 34 K HA 0.269 4.602 4.320 0.022 0.000 0.283 34 K C -1.101 175.749 176.600 0.416 0.000 1.098 34 K CA 0.109 56.471 56.287 0.125 0.000 0.928 34 K CB -0.413 32.003 32.500 -0.140 0.000 1.214 34 K HN 0.538 nan 8.250 nan 0.000 0.442 35 C N 2.021 121.606 119.300 0.475 0.000 2.435 35 C HA 0.672 5.145 4.460 0.022 0.000 0.333 35 C C 0.303 175.433 174.990 0.234 0.000 1.202 35 C CA -0.963 58.260 59.018 0.342 0.000 1.830 35 C CB 1.592 29.456 27.740 0.206 0.000 2.326 35 C HN 0.582 nan 8.230 nan 0.000 0.507 36 V N 2.175 122.048 119.914 -0.068 0.000 3.114 36 V HA 0.805 4.938 4.120 0.022 0.000 0.308 36 V C -0.947 175.035 176.094 -0.186 0.000 1.168 36 V CA -0.014 62.078 62.300 -0.346 0.000 1.015 36 V CB 2.886 34.148 31.823 -0.936 0.000 1.050 36 V HN 0.973 nan 8.190 nan 0.000 0.433 37 T N 5.908 120.362 114.554 -0.168 0.000 2.881 37 T HA 0.602 4.965 4.350 0.022 0.000 0.291 37 T C -0.556 174.085 174.700 -0.099 0.000 0.990 37 T CA -0.104 61.936 62.100 -0.100 0.000 0.976 37 T CB 1.001 69.839 68.868 -0.050 0.000 0.970 37 T HN 0.569 nan 8.240 nan 0.000 0.438 38 I N 3.519 124.029 120.570 -0.100 0.000 2.499 38 I HA 0.609 4.792 4.170 0.022 0.000 0.296 38 I C -0.086 176.050 176.117 0.031 0.000 0.992 38 I CA -0.814 60.431 61.300 -0.091 0.000 1.297 38 I CB 1.110 38.963 38.000 -0.245 0.000 1.410 38 I HN 0.544 nan 8.210 nan 0.000 0.507 39 K N 4.208 124.694 120.400 0.143 0.000 2.555 39 K HA 0.413 4.746 4.320 0.022 0.000 0.279 39 K C -1.309 175.523 176.600 0.387 0.000 0.986 39 K CA -0.944 55.513 56.287 0.285 0.000 0.880 39 K CB 0.544 33.135 32.500 0.153 0.000 1.474 39 K HN 0.323 nan 8.250 nan 0.000 0.433 40 Y N 1.150 121.561 120.300 0.186 0.000 2.359 40 Y HA 0.406 4.970 4.550 0.023 0.000 0.330 40 Y C 0.269 176.153 175.900 -0.026 0.000 1.143 40 Y CA 0.412 58.493 58.100 -0.031 0.000 1.318 40 Y CB 0.875 39.226 38.460 -0.181 0.000 1.234 40 Y HN 0.828 nan 8.280 nan 0.000 0.522 41 S N 3.228 118.533 115.700 -0.660 0.000 2.786 41 S HA 0.380 4.863 4.470 0.022 0.000 0.307 41 S C -0.503 173.774 174.600 -0.538 0.000 1.121 41 S CA -0.651 57.282 58.200 -0.446 0.000 0.975 41 S CB 0.694 63.712 63.200 -0.302 0.000 1.220 41 S HN 0.867 nan 8.310 nan 0.000 0.550 42 N N 1.824 120.349 118.700 -0.293 0.000 2.684 42 N HA -0.136 4.617 4.740 0.022 0.000 0.284 42 N C -0.763 174.646 175.510 -0.169 0.000 1.067 42 N CA 0.811 53.739 53.050 -0.203 0.000 0.791 42 N CB -0.820 37.555 38.487 -0.187 0.000 0.934 42 N HN 0.607 nan 8.380 nan 0.000 0.566 43 D N 0.622 120.961 120.400 -0.102 0.000 2.538 43 D HA 0.139 4.792 4.640 0.022 0.000 0.262 43 D C 0.646 176.934 176.300 -0.019 0.000 1.186 43 D CA -0.568 53.407 54.000 -0.042 0.000 1.090 43 D CB 0.155 40.958 40.800 0.005 0.000 1.187 43 D HN 0.405 nan 8.370 nan 0.000 0.614 61 L N 0.439 121.605 121.223 -0.095 0.000 2.578 61 L HA 0.863 5.216 4.340 0.022 0.000 0.259 61 L C 0.361 177.206 176.870 -0.042 0.000 1.082 61 L CA -0.664 54.130 54.840 -0.075 0.000 0.843 61 L CB 1.447 43.441 42.059 -0.108 0.000 1.535 61 L HN 0.883 nan 8.230 nan 0.000 0.510 62 E N -0.264 119.918 120.200 -0.031 0.000 2.307 62 E HA 0.646 5.010 4.350 0.022 0.000 0.280 62 E C -1.750 174.849 176.600 -0.002 0.000 0.900 62 E CA -0.309 56.089 56.400 -0.004 0.000 0.790 62 E CB 1.914 31.603 29.700 -0.019 0.000 1.261 62 E HN 0.659 nan 8.360 nan 0.000 0.405 63 A N 1.829 124.689 122.820 0.065 0.000 2.533 63 A HA 0.700 5.033 4.320 0.022 0.000 0.293 63 A C 0.164 177.854 177.584 0.178 0.000 1.228 63 A CA 0.040 52.129 52.037 0.087 0.000 0.689 63 A CB 1.463 20.496 19.000 0.055 0.000 1.303 63 A HN 0.622 nan 8.150 nan 0.000 0.444 64 T N -2.761 111.897 114.554 0.174 0.000 2.969 64 T HA 0.379 4.742 4.350 0.022 0.000 0.258 64 T C 0.085 175.011 174.700 0.376 0.000 0.962 64 T CA 0.229 62.400 62.100 0.119 0.000 0.903 64 T CB -0.088 68.730 68.868 -0.083 0.000 1.177 64 T HN 0.495 nan 8.240 nan 0.000 0.511 65 K N 1.371 121.962 120.400 0.317 0.000 2.637 65 K HA 0.498 4.831 4.320 0.022 0.000 0.248 65 K C 0.064 176.642 176.600 -0.036 0.000 0.971 65 K CA -0.423 55.996 56.287 0.220 0.000 0.858 65 K CB 2.185 34.746 32.500 0.101 0.000 1.170 65 K HN -0.054 nan 8.250 nan 0.000 0.443 66 L N 0.468 121.498 121.223 -0.321 0.000 2.197 66 L HA -0.316 4.037 4.340 0.022 0.000 0.215 66 L C 1.913 178.446 176.870 -0.561 0.000 1.095 66 L CA 1.266 55.582 54.840 -0.873 0.000 0.764 66 L CB -0.578 40.495 42.059 -1.642 0.000 0.897 66 L HN 0.735 nan 8.230 nan 0.000 0.436 67 C N -0.092 119.078 119.300 -0.217 0.000 2.432 67 C HA -0.119 4.354 4.460 0.022 0.000 0.280 67 C C 2.392 177.378 174.990 -0.007 0.000 1.353 67 C CA 0.440 59.442 59.018 -0.028 0.000 1.766 67 C CB -0.892 26.866 27.740 0.030 0.000 1.924 67 C HN 0.595 nan 8.230 nan 0.000 0.509 68 D N 1.421 121.799 120.400 -0.037 0.000 2.075 68 D HA -0.130 4.523 4.640 0.022 0.000 0.196 68 D C 2.247 178.540 176.300 -0.012 0.000 0.985 68 D CA 1.856 55.847 54.000 -0.015 0.000 0.834 68 D CB -1.044 39.745 40.800 -0.018 0.000 0.987 68 D HN 0.487 nan 8.370 nan 0.000 0.452 69 V N 0.226 120.108 119.914 -0.053 0.000 2.660 69 V HA -0.216 3.917 4.120 0.022 0.000 0.257 69 V C 2.552 178.664 176.094 0.029 0.000 1.088 69 V CA 1.085 63.363 62.300 -0.038 0.000 1.106 69 V CB -1.185 30.575 31.823 -0.105 0.000 0.686 69 V HN 0.086 nan 8.190 nan 0.000 0.481 70 L N -0.212 121.058 121.223 0.079 0.000 2.113 70 L HA -0.357 3.996 4.340 0.022 0.000 0.221 70 L C 2.819 179.758 176.870 0.115 0.000 1.084 70 L CA 2.660 57.607 54.840 0.178 0.000 0.787 70 L CB -0.436 41.738 42.059 0.191 0.000 0.893 70 L HN 0.481 nan 8.230 nan 0.000 0.440 71 Q N -0.952 118.895 119.800 0.078 0.000 2.096 71 Q HA -0.188 4.165 4.340 0.022 0.000 0.204 71 Q C 2.232 178.280 176.000 0.079 0.000 0.982 71 Q CA 2.445 58.286 55.803 0.065 0.000 0.850 71 Q CB -0.131 28.635 28.738 0.046 0.000 0.901 71 Q HN 0.537 nan 8.270 nan 0.000 0.422 72 S N -0.364 115.387 115.700 0.086 0.000 2.387 72 S HA 0.002 4.485 4.470 0.022 0.000 0.221 72 S C 1.487 176.219 174.600 0.219 0.000 1.041 72 S CA 0.656 58.929 58.200 0.122 0.000 0.959 72 S CB -0.238 63.017 63.200 0.091 0.000 0.843 72 S HN 0.593 nan 8.310 nan 0.000 0.488 73 I N 0.953 121.623 120.570 0.166 0.000 3.294 73 I HA 0.026 4.209 4.170 0.022 0.000 0.287 73 I C 1.620 177.916 176.117 0.299 0.000 1.328 73 I CA 0.752 62.192 61.300 0.234 0.000 1.375 73 I CB -1.297 36.739 38.000 0.060 0.000 1.045 73 I HN 0.005 nan 8.210 nan 0.000 0.522 74 T N 0.555 115.234 114.554 0.208 0.000 3.051 74 T HA -0.082 4.282 4.350 0.022 0.000 0.269 74 T C 1.017 175.774 174.700 0.094 0.000 1.127 74 T CA 1.486 63.659 62.100 0.120 0.000 1.107 74 T CB -0.366 68.549 68.868 0.077 0.000 0.898 74 T HN 0.520 nan 8.240 nan 0.000 0.517 75 D N -0.276 120.196 120.400 0.120 0.000 2.469 75 D HA 0.202 4.855 4.640 0.022 0.000 0.215 75 D C -0.592 175.592 176.300 -0.193 0.000 1.154 75 D CA -0.107 53.855 54.000 -0.062 0.000 0.832 75 D CB 0.188 40.891 40.800 -0.161 0.000 1.008 75 D HN 0.342 nan 8.370 nan 0.000 0.506 76 F N 1.276 121.226 119.950 0.000 0.000 2.415 76 F HA 0.152 4.692 4.527 0.020 0.000 0.348 76 F C 1.932 177.734 175.800 0.003 0.000 1.119 76 F CA -0.690 57.316 58.000 0.009 0.000 1.069 76 F CB 1.749 40.758 39.000 0.017 0.000 1.124 76 F HN -0.233 nan 8.300 nan 0.000 0.472 77 S N 0.920 116.716 115.700 0.161 0.000 2.406 77 S HA 0.061 4.544 4.470 0.022 0.000 0.228 77 S C 0.376 175.050 174.600 0.124 0.000 1.020 77 S CA 0.305 58.582 58.200 0.128 0.000 0.965 77 S CB -0.310 62.969 63.200 0.132 0.000 0.798 77 S HN 0.237 nan 8.310 nan 0.000 0.488 78 V N 1.585 121.590 119.914 0.152 0.000 2.628 78 V HA 0.632 4.765 4.120 0.022 0.000 0.306 78 V C -0.570 175.528 176.094 0.007 0.000 1.045 78 V CA -0.941 61.360 62.300 0.002 0.000 0.905 78 V CB 1.426 33.198 31.823 -0.085 0.000 0.997 78 V HN 0.365 nan 8.190 nan 0.000 0.436 79 I N 2.444 122.971 120.570 -0.072 0.000 2.534 79 I HA 0.703 4.886 4.170 0.022 0.000 0.288 79 I C 0.413 176.481 176.117 -0.081 0.000 1.077 79 I CA -0.347 60.914 61.300 -0.065 0.000 1.051 79 I CB 2.242 40.226 38.000 -0.026 0.000 1.234 79 I HN 0.775 nan 8.210 nan 0.000 0.425 80 G N 5.525 114.281 108.800 -0.072 0.000 2.441 80 G HA2 0.839 4.813 3.960 0.022 0.000 0.334 80 G HA3 0.839 4.813 3.960 0.022 0.000 0.334 80 G C -1.017 173.852 174.900 -0.052 0.000 1.161 80 G CA -0.433 44.631 45.100 -0.060 0.000 0.935 80 G HN 0.442 nan 8.290 nan 0.000 0.488 81 I N 1.070 121.619 120.570 -0.035 0.000 2.603 81 I HA 0.153 4.336 4.170 0.022 0.000 0.276 81 I C -0.914 175.218 176.117 0.025 0.000 1.133 81 I CA -0.493 60.801 61.300 -0.010 0.000 1.070 81 I CB 1.873 39.847 38.000 -0.043 0.000 1.215 81 I HN 0.411 nan 8.210 nan 0.000 0.487 82 D N 5.046 125.468 120.400 0.036 0.000 2.389 82 D HA 0.205 4.858 4.640 0.022 0.000 0.247 82 D C 0.143 176.458 176.300 0.025 0.000 1.128 82 D CA 0.859 54.865 54.000 0.010 0.000 0.884 82 D CB 0.681 41.484 40.800 0.006 0.000 1.194 82 D HN 0.507 nan 8.370 nan 0.000 0.441 83 E N 1.480 121.616 120.200 -0.108 0.000 2.257 83 E HA -0.177 4.186 4.350 0.022 0.000 0.217 83 E C 0.989 177.450 176.600 -0.232 0.000 1.248 83 E CA 0.342 56.558 56.400 -0.307 0.000 0.691 83 E CB -1.393 28.134 29.700 -0.289 0.000 1.185 83 E HN 0.667 nan 8.360 nan 0.000 0.377 84 G N 1.533 110.259 108.800 -0.124 0.000 2.432 84 G HA2 -0.353 3.620 3.960 0.022 0.000 0.219 84 G HA3 -0.353 3.620 3.960 0.022 0.000 0.219 84 G C 1.493 176.377 174.900 -0.027 0.000 1.135 84 G CA 1.006 46.152 45.100 0.077 0.000 0.767 84 G HN 0.446 nan 8.290 nan 0.000 0.550 85 Q N 0.213 119.788 119.800 -0.375 0.000 2.234 85 Q HA -0.103 4.251 4.340 0.022 0.000 0.206 85 Q C 1.940 177.742 176.000 -0.331 0.000 0.980 85 Q CA 0.985 56.538 55.803 -0.416 0.000 0.869 85 Q CB -0.909 27.329 28.738 -0.832 0.000 0.912 85 Q HN 0.420 nan 8.270 nan 0.000 0.436 86 F N 0.460 120.057 119.950 -0.588 0.000 2.451 86 F HA 0.124 4.667 4.527 0.028 0.000 0.299 86 F C 0.495 175.812 175.800 -0.804 0.000 1.101 86 F CA -0.566 56.879 58.000 -0.926 0.000 1.436 86 F CB -0.506 37.516 39.000 -1.629 0.000 1.074 86 F HN -0.113 nan 8.300 nan 0.000 0.553 87 F N 1.479 121.404 119.950 -0.043 0.000 2.421 87 F HA 0.271 4.810 4.527 0.019 0.000 0.358 87 F C -1.368 174.435 175.800 0.005 0.000 1.115 87 F CA -2.575 55.428 58.000 0.004 0.000 1.160 87 F CB 0.224 39.210 39.000 -0.024 0.000 1.123 87 F HN -0.211 nan 8.300 nan 0.000 0.508 88 P HA -0.149 nan 4.420 nan 0.000 0.216 88 P C 0.716 178.092 177.300 0.125 0.000 1.153 88 P CA 1.238 64.408 63.100 0.117 0.000 0.844 88 P CB 0.078 31.834 31.700 0.095 0.000 0.787 89 D N -0.700 119.785 120.400 0.141 0.000 2.395 89 D HA -0.032 4.621 4.640 0.022 0.000 0.250 89 D C 1.372 177.750 176.300 0.131 0.000 1.203 89 D CA -0.185 53.885 54.000 0.116 0.000 0.872 89 D CB -0.482 40.371 40.800 0.090 0.000 0.941 89 D HN 0.125 nan 8.370 nan 0.000 0.504 90 I N 1.008 121.665 120.570 0.145 0.000 2.087 90 I HA -0.246 3.937 4.170 0.022 0.000 0.231 90 I C 2.249 178.453 176.117 0.145 0.000 1.058 90 I CA 1.205 62.591 61.300 0.143 0.000 1.328 90 I CB -0.501 37.585 38.000 0.143 0.000 1.079 90 I HN 0.002 nan 8.210 nan 0.000 0.397 91 V N 1.486 121.459 119.914 0.099 0.000 2.289 91 V HA -0.443 3.690 4.120 0.022 0.000 0.250 91 V C 2.485 178.622 176.094 0.072 0.000 1.034 91 V CA 2.853 65.195 62.300 0.071 0.000 1.093 91 V CB -2.514 29.343 31.823 0.056 0.000 0.742 91 V HN 0.734 nan 8.190 nan 0.000 0.491 92 E N 0.923 121.169 120.200 0.077 0.000 2.171 92 E HA -0.271 4.092 4.350 0.022 0.000 0.197 92 E C 2.019 178.664 176.600 0.076 0.000 0.997 92 E CA 2.185 58.623 56.400 0.063 0.000 0.810 92 E CB -0.886 28.853 29.700 0.066 0.000 0.738 92 E HN 0.732 nan 8.360 nan 0.000 0.467 93 F N 1.903 121.839 119.950 -0.022 0.000 2.014 93 F HA -0.228 4.311 4.527 0.020 0.000 0.295 93 F C 2.488 178.254 175.800 -0.056 0.000 1.145 93 F CA 2.012 59.985 58.000 -0.045 0.000 1.178 93 F CB -0.579 38.378 39.000 -0.072 0.000 0.972 93 F HN 0.067 nan 8.300 nan 0.000 0.476 94 C N 0.806 120.105 119.300 -0.003 0.000 2.328 94 C HA -0.300 4.173 4.460 0.022 0.000 0.276 94 C C 2.565 177.442 174.990 -0.189 0.000 1.173 94 C CA 1.582 60.524 59.018 -0.128 0.000 1.774 94 C CB -1.596 26.140 27.740 -0.007 0.000 2.009 94 C HN 0.725 nan 8.230 nan 0.000 0.436 95 E N 1.347 121.491 120.200 -0.094 0.000 2.094 95 E HA -0.305 4.058 4.350 0.022 0.000 0.232 95 E C 2.319 178.845 176.600 -0.123 0.000 1.055 95 E CA 2.413 58.764 56.400 -0.082 0.000 0.923 95 E CB -0.622 29.056 29.700 -0.035 0.000 0.815 95 E HN 0.500 nan 8.360 nan 0.000 0.502 96 R N -0.641 119.782 120.500 -0.129 0.000 2.113 96 R HA -0.219 4.134 4.340 0.022 0.000 0.244 96 R C 2.299 178.485 176.300 -0.190 0.000 1.142 96 R CA 2.401 58.421 56.100 -0.133 0.000 0.953 96 R CB -0.368 29.865 30.300 -0.112 0.000 0.860 96 R HN 0.344 nan 8.270 nan 0.000 0.438 97 M N 0.307 119.706 119.600 -0.335 0.000 2.082 97 M HA -0.154 4.339 4.480 0.022 0.000 0.258 97 M C 2.518 178.694 176.300 -0.207 0.000 1.069 97 M CA 1.898 56.987 55.300 -0.352 0.000 1.102 97 M CB -1.446 30.790 32.600 -0.607 0.000 1.336 97 M HN 0.313 nan 8.290 nan 0.000 0.404 98 A N 0.650 123.358 122.820 -0.185 0.000 1.908 98 A HA -0.206 4.127 4.320 0.022 0.000 0.218 98 A C 1.912 179.453 177.584 -0.071 0.000 1.181 98 A CA 2.115 54.083 52.037 -0.116 0.000 0.627 98 A CB -1.009 17.930 19.000 -0.102 0.000 0.818 98 A HN 0.536 nan 8.150 nan 0.000 0.445 99 N N 0.320 118.976 118.700 -0.074 0.000 2.519 99 N HA -0.076 4.677 4.740 0.022 0.000 0.186 99 N C 0.809 176.293 175.510 -0.042 0.000 1.062 99 N CA 1.136 54.158 53.050 -0.047 0.000 0.910 99 N CB -0.206 38.254 38.487 -0.046 0.000 0.958 99 N HN 0.699 nan 8.380 nan 0.000 0.445 100 E N -0.809 119.356 120.200 -0.059 0.000 2.451 100 E HA 0.251 4.614 4.350 0.022 0.000 0.194 100 E C 0.557 177.138 176.600 -0.032 0.000 1.027 100 E CA -0.093 56.279 56.400 -0.046 0.000 0.914 100 E CB 0.185 29.849 29.700 -0.060 0.000 1.054 100 E HN 0.270 nan 8.360 nan 0.000 0.461 101 G N 2.157 110.944 108.800 -0.022 0.000 2.136 101 G HA2 -0.301 3.672 3.960 0.022 0.000 0.242 101 G HA3 -0.301 3.672 3.960 0.022 0.000 0.242 101 G C -0.041 174.864 174.900 0.008 0.000 0.989 101 G CA -0.006 45.096 45.100 0.003 0.000 0.682 101 G HN 0.163 nan 8.290 nan 0.000 0.522 102 K N -0.154 120.229 120.400 -0.029 0.000 2.182 102 K HA 0.608 4.941 4.320 0.022 0.000 0.262 102 K C 0.330 176.880 176.600 -0.084 0.000 0.957 102 K CA -0.928 55.336 56.287 -0.039 0.000 0.842 102 K CB 1.755 34.215 32.500 -0.067 0.000 1.099 102 K HN 0.192 nan 8.250 nan 0.000 0.438 103 I N 3.118 123.629 120.570 -0.098 0.000 2.436 103 I HA 0.031 4.214 4.170 0.022 0.000 0.289 103 I C -0.395 175.548 176.117 -0.291 0.000 1.083 103 I CA -0.443 60.703 61.300 -0.258 0.000 1.372 103 I CB 0.691 38.500 38.000 -0.319 0.000 1.408 103 I HN 0.158 nan 8.210 nan 0.000 0.516 104 V N 8.356 128.073 119.914 -0.328 0.000 2.334 104 V HA 0.392 4.525 4.120 0.022 0.000 0.281 104 V C 0.117 176.070 176.094 -0.235 0.000 1.016 104 V CA -0.445 61.719 62.300 -0.227 0.000 0.832 104 V CB 1.228 32.943 31.823 -0.179 0.000 0.999 104 V HN 0.452 nan 8.190 nan 0.000 0.439 105 I N 5.628 126.088 120.570 -0.183 0.000 2.330 105 I HA 0.471 4.654 4.170 0.022 0.000 0.289 105 I C -0.469 175.598 176.117 -0.083 0.000 1.001 105 I CA -0.658 60.561 61.300 -0.136 0.000 1.193 105 I CB 1.596 39.526 38.000 -0.115 0.000 1.345 105 I HN 0.253 nan 8.210 nan 0.000 0.461 106 V N 5.401 125.275 119.914 -0.067 0.000 2.459 106 V HA 0.691 4.824 4.120 0.022 0.000 0.295 106 V C 0.294 176.359 176.094 -0.047 0.000 1.029 106 V CA -0.563 61.709 62.300 -0.046 0.000 0.874 106 V CB 1.634 33.437 31.823 -0.034 0.000 0.985 106 V HN 0.829 nan 8.190 nan 0.000 0.438 107 A N 3.828 126.618 122.820 -0.049 0.000 2.303 107 A HA 0.998 5.331 4.320 0.022 0.000 0.320 107 A C -0.085 177.434 177.584 -0.108 0.000 1.192 107 A CA 0.031 52.027 52.037 -0.068 0.000 0.821 107 A CB 1.272 20.237 19.000 -0.059 0.000 1.188 107 A HN 1.576 nan 8.150 nan 0.000 0.492 108 A N 1.675 124.412 122.820 -0.138 0.000 2.599 108 A HA 0.695 5.028 4.320 0.022 0.000 0.290 108 A C -1.711 175.743 177.584 -0.217 0.000 1.101 108 A CA -0.610 51.290 52.037 -0.228 0.000 0.674 108 A CB 0.530 19.406 19.000 -0.206 0.000 1.277 108 A HN 0.863 nan 8.150 nan 0.000 0.419 109 L N 1.698 122.738 121.223 -0.305 0.000 2.289 109 L HA 0.348 4.701 4.340 0.022 0.000 0.285 109 L C 1.093 177.985 176.870 0.037 0.000 1.049 109 L CA -0.398 54.363 54.840 -0.131 0.000 0.804 109 L CB 0.825 42.827 42.059 -0.094 0.000 1.195 109 L HN 0.814 nan 8.230 nan 0.000 0.428 110 D N 1.174 121.610 120.400 0.060 0.000 2.097 110 D HA -0.019 4.634 4.640 0.022 0.000 0.197 110 D C 0.782 177.175 176.300 0.155 0.000 0.984 110 D CA 1.024 55.075 54.000 0.085 0.000 0.826 110 D CB -0.070 40.752 40.800 0.038 0.000 0.973 110 D HN 0.536 nan 8.370 nan 0.000 0.460 111 G N -0.532 108.361 108.800 0.155 0.000 2.569 111 G HA2 0.511 4.484 3.960 0.022 0.000 0.300 111 G HA3 0.511 4.484 3.960 0.022 0.000 0.300 111 G C -0.118 174.778 174.900 -0.007 0.000 1.269 111 G CA -0.180 44.952 45.100 0.052 0.000 0.959 111 G HN 0.257 nan 8.290 nan 0.000 0.478 112 T N -1.830 112.556 114.554 -0.280 0.000 2.793 112 T HA 0.327 4.690 4.350 0.022 0.000 0.299 112 T C 1.438 176.162 174.700 0.041 0.000 1.038 112 T CA 0.210 62.126 62.100 -0.306 0.000 0.948 112 T CB 0.460 69.038 68.868 -0.483 0.000 1.231 112 T HN 0.887 nan 8.240 nan 0.000 0.538 113 F N -0.364 119.614 119.950 0.047 0.000 2.546 113 F HA 0.192 4.732 4.527 0.021 0.000 0.298 113 F C 1.948 177.877 175.800 0.215 0.000 1.120 113 F CA 0.321 58.441 58.000 0.200 0.000 1.456 113 F CB -1.061 38.087 39.000 0.245 0.000 1.088 113 F HN 0.476 nan 8.300 nan 0.000 0.572 114 Q N 0.502 119.887 119.800 -0.691 0.000 2.246 114 Q HA 0.207 4.560 4.340 0.022 0.000 0.202 114 Q C 0.128 175.959 176.000 -0.281 0.000 0.883 114 Q CA -0.259 55.206 55.803 -0.563 0.000 0.952 114 Q CB 0.048 28.335 28.738 -0.752 0.000 1.078 114 Q HN 0.401 nan 8.270 nan 0.000 0.493 115 R N 0.841 121.212 120.500 -0.216 0.000 3.610 115 R HA -0.184 4.169 4.340 0.022 0.000 0.274 115 R C -0.681 175.503 176.300 -0.193 0.000 1.123 115 R CA 0.871 56.835 56.100 -0.227 0.000 0.747 115 R CB -1.461 28.559 30.300 -0.466 0.000 1.149 115 R HN 0.186 nan 8.270 nan 0.000 0.471 116 K N 1.325 121.597 120.400 -0.214 0.000 2.130 116 K HA 0.304 4.637 4.320 0.022 0.000 0.268 116 K C -2.127 174.375 176.600 -0.162 0.000 0.983 116 K CA -1.938 54.242 56.287 -0.179 0.000 0.893 116 K CB 1.088 33.470 32.500 -0.197 0.000 1.066 116 K HN -0.153 nan 8.250 nan 0.000 0.450 117 P HA -0.081 nan 4.420 nan 0.000 0.262 117 P C -0.408 176.872 177.300 -0.034 0.000 1.182 117 P CA 0.261 63.343 63.100 -0.029 0.000 0.761 117 P CB 0.234 31.932 31.700 -0.003 0.000 0.795 118 F N 2.515 122.452 119.950 -0.022 0.000 2.545 118 F HA -0.025 4.513 4.527 0.019 0.000 0.348 118 F C 1.579 177.372 175.800 -0.012 0.000 1.163 118 F CA 0.413 58.399 58.000 -0.023 0.000 1.331 118 F CB -0.136 38.822 39.000 -0.071 0.000 1.138 118 F HN 0.313 nan 8.300 nan 0.000 0.602 119 N N 4.158 123.070 118.700 0.354 0.000 1.960 119 N HA -0.250 4.503 4.740 0.022 0.000 0.295 119 N C 0.042 175.631 175.510 0.132 0.000 1.364 119 N CA 0.950 54.120 53.050 0.200 0.000 0.887 119 N CB -0.854 37.755 38.487 0.204 0.000 1.226 119 N HN 0.608 nan 8.380 nan 0.000 0.492 120 N N -0.412 118.343 118.700 0.093 0.000 2.666 120 N HA -0.260 4.493 4.740 0.022 0.000 0.248 120 N C 0.736 176.284 175.510 0.064 0.000 1.118 120 N CA 0.570 53.661 53.050 0.068 0.000 0.722 120 N CB -0.694 37.831 38.487 0.064 0.000 1.050 120 N HN 0.611 nan 8.380 nan 0.000 0.550 121 I N -0.266 120.347 120.570 0.072 0.000 2.494 121 I HA 0.035 4.218 4.170 0.022 0.000 0.250 121 I C 1.617 177.756 176.117 0.037 0.000 1.112 121 I CA 0.813 62.143 61.300 0.049 0.000 1.438 121 I CB 0.056 38.081 38.000 0.043 0.000 1.111 121 I HN 0.261 nan 8.210 nan 0.000 0.431 122 L N 0.758 122.006 121.223 0.041 0.000 2.043 122 L HA -0.261 4.092 4.340 0.022 0.000 0.212 122 L C 2.208 179.091 176.870 0.022 0.000 1.075 122 L CA 1.562 56.419 54.840 0.028 0.000 0.752 122 L CB -1.424 40.651 42.059 0.026 0.000 0.891 122 L HN 0.335 nan 8.230 nan 0.000 0.432 123 N N 0.470 119.186 118.700 0.026 0.000 2.242 123 N HA -0.227 4.526 4.740 0.022 0.000 0.191 123 N C 1.863 177.385 175.510 0.020 0.000 1.005 123 N CA 1.299 54.363 53.050 0.023 0.000 0.877 123 N CB -0.292 38.212 38.487 0.028 0.000 0.983 123 N HN 0.323 nan 8.380 nan 0.000 0.439 124 L N 1.851 123.087 121.223 0.021 0.000 2.083 124 L HA -0.094 4.259 4.340 0.022 0.000 0.209 124 L C 1.656 178.530 176.870 0.007 0.000 1.083 124 L CA 1.399 56.248 54.840 0.015 0.000 0.752 124 L CB -0.754 41.315 42.059 0.016 0.000 0.899 124 L HN 0.121 nan 8.230 nan 0.000 0.433 125 L N -2.567 118.660 121.223 0.007 0.000 2.693 125 L HA 0.096 4.449 4.340 0.022 0.000 0.242 125 L C 1.359 178.233 176.870 0.006 0.000 1.157 125 L CA 0.858 55.700 54.840 0.004 0.000 0.929 125 L CB -0.698 41.363 42.059 0.004 0.000 1.103 125 L HN 0.039 nan 8.230 nan 0.000 0.430 126 I N -0.587 119.988 120.570 0.007 0.000 4.035 126 I HA 0.099 4.282 4.170 0.022 0.000 0.321 126 I C 0.728 176.850 176.117 0.007 0.000 1.289 126 I CA 0.551 61.856 61.300 0.008 0.000 1.236 126 I CB 0.226 38.231 38.000 0.008 0.000 1.076 126 I HN 0.208 nan 8.210 nan 0.000 0.418 127 L N -0.559 120.668 121.223 0.005 0.000 3.154 127 L HA 0.429 4.782 4.340 0.022 0.000 0.266 127 L C -0.076 176.795 176.870 0.002 0.000 1.300 127 L CA 0.076 54.918 54.840 0.003 0.000 1.028 127 L CB -0.459 41.600 42.059 -0.000 0.000 1.412 127 L HN -0.138 nan 8.230 nan 0.000 0.564 128 S N -1.155 114.549 115.700 0.008 0.000 2.519 128 S HA 0.426 4.909 4.470 0.022 0.000 0.309 128 S C 0.571 175.190 174.600 0.032 0.000 1.100 128 S CA -0.666 57.540 58.200 0.010 0.000 1.059 128 S CB 2.342 65.543 63.200 0.002 0.000 1.008 128 S HN 0.135 nan 8.310 nan 0.000 0.478 129 E N 2.077 122.315 120.200 0.064 0.000 2.047 129 E HA -0.034 4.329 4.350 0.022 0.000 0.191 129 E C 0.659 177.301 176.600 0.071 0.000 0.987 129 E CA 1.337 57.789 56.400 0.088 0.000 0.799 129 E CB -0.020 29.785 29.700 0.174 0.000 0.752 129 E HN 0.757 nan 8.360 nan 0.000 0.449 130 M N -0.783 118.866 119.600 0.082 0.000 2.530 130 M HA 0.653 5.146 4.480 0.022 0.000 0.307 130 M C -1.138 175.182 176.300 0.034 0.000 1.161 130 M CA -1.032 54.303 55.300 0.057 0.000 0.903 130 M CB 2.729 35.374 32.600 0.076 0.000 1.711 130 M HN -0.334 nan 8.290 nan 0.000 0.451 131 V N 2.441 122.366 119.914 0.019 0.000 2.777 131 V HA 0.738 4.871 4.120 0.022 0.000 0.306 131 V C -0.737 175.358 176.094 0.001 0.000 1.112 131 V CA -0.700 61.603 62.300 0.006 0.000 0.917 131 V CB 2.186 34.010 31.823 0.002 0.000 1.018 131 V HN 0.868 nan 8.190 nan 0.000 0.426 132 V N 1.387 121.297 119.914 -0.007 0.000 3.007 132 V HA 0.772 4.906 4.120 0.022 0.000 0.311 132 V C -0.866 175.213 176.094 -0.025 0.000 1.120 132 V CA -1.044 61.248 62.300 -0.013 0.000 0.980 132 V CB 2.126 33.944 31.823 -0.009 0.000 1.033 132 V HN 0.881 nan 8.190 nan 0.000 0.429 133 K N 2.979 123.359 120.400 -0.033 0.000 2.413 133 K HA 0.721 5.054 4.320 0.022 0.000 0.257 133 K C -1.117 175.450 176.600 -0.054 0.000 0.946 133 K CA -0.735 55.522 56.287 -0.049 0.000 0.823 133 K CB 1.640 34.104 32.500 -0.059 0.000 1.109 133 K HN 0.846 nan 8.250 nan 0.000 0.427 134 L N 2.284 123.474 121.223 -0.056 0.000 2.454 134 L HA 0.451 4.804 4.340 0.022 0.000 0.256 134 L C 0.284 177.115 176.870 -0.065 0.000 1.136 134 L CA -0.799 54.012 54.840 -0.050 0.000 0.804 134 L CB 1.424 43.460 42.059 -0.039 0.000 1.181 134 L HN 0.732 nan 8.230 nan 0.000 0.469 135 T N -1.313 113.211 114.554 -0.049 0.000 2.841 135 T HA 0.742 5.106 4.350 0.022 0.000 0.283 135 T C -0.236 174.453 174.700 -0.019 0.000 1.000 135 T CA -0.814 61.255 62.100 -0.052 0.000 0.977 135 T CB 1.904 70.743 68.868 -0.049 0.000 0.979 135 T HN 0.685 nan 8.240 nan 0.000 0.446 136 A N 2.477 125.296 122.820 -0.002 0.000 2.239 136 A HA 0.816 5.149 4.320 0.022 0.000 0.303 136 A C 0.018 177.618 177.584 0.027 0.000 1.114 136 A CA -0.805 51.258 52.037 0.043 0.000 0.871 136 A CB 0.438 19.509 19.000 0.118 0.000 1.201 136 A HN 0.830 nan 8.150 nan 0.000 0.506 137 V N -0.502 119.422 119.914 0.017 0.000 2.539 137 V HA 0.297 4.430 4.120 0.022 0.000 0.292 137 V C 0.420 176.515 176.094 0.002 0.000 1.045 137 V CA -0.792 61.495 62.300 -0.021 0.000 0.945 137 V CB 1.072 32.830 31.823 -0.108 0.000 0.993 137 V HN 0.946 nan 8.190 nan 0.000 0.464 138 C N 6.038 125.365 119.300 0.045 0.000 2.576 138 C HA 0.282 4.755 4.460 0.022 0.000 0.401 138 C C 1.728 176.787 174.990 0.114 0.000 1.314 138 C CA -0.300 58.788 59.018 0.117 0.000 1.855 138 C CB -0.557 27.286 27.740 0.172 0.000 2.537 138 C HN 0.961 nan 8.230 nan 0.000 0.578 139 M N 4.144 123.816 119.600 0.121 0.000 2.619 139 M HA 0.001 4.494 4.480 0.022 0.000 0.251 139 M C 1.762 178.271 176.300 0.349 0.000 1.106 139 M CA 0.932 56.305 55.300 0.121 0.000 1.086 139 M CB -0.264 32.369 32.600 0.055 0.000 1.465 139 M HN 0.679 nan 8.290 nan 0.000 0.506 140 K N 0.275 120.870 120.400 0.325 0.000 2.230 140 K HA 0.088 4.421 4.320 0.022 0.000 0.219 140 K C 1.898 178.622 176.600 0.207 0.000 1.033 140 K CA 1.227 57.658 56.287 0.240 0.000 0.937 140 K CB -0.502 32.087 32.500 0.148 0.000 1.018 140 K HN 0.442 nan 8.250 nan 0.000 0.463 141 C N 0.378 119.802 119.300 0.207 0.000 2.626 141 C HA 0.369 4.842 4.460 0.022 0.000 0.266 141 C C 0.949 176.100 174.990 0.268 0.000 1.317 141 C CA -0.506 58.589 59.018 0.128 0.000 1.716 141 C CB -1.833 25.967 27.740 0.101 0.000 1.819 141 C HN 0.545 nan 8.230 nan 0.000 0.578 142 F N 0.460 120.432 119.950 0.036 0.000 3.043 142 F HA -0.188 4.353 4.527 0.023 0.000 0.290 142 F C 0.604 176.422 175.800 0.030 0.000 0.844 142 F CA 0.576 58.593 58.000 0.029 0.000 1.184 142 F CB -1.681 37.330 39.000 0.019 0.000 1.246 142 F HN 0.438 nan 8.300 nan 0.000 0.536 143 K N 0.011 120.525 120.400 0.190 0.000 2.316 143 K HA 0.337 4.670 4.320 0.022 0.000 0.234 143 K C 0.216 176.863 176.600 0.079 0.000 1.054 143 K CA -1.139 55.216 56.287 0.113 0.000 0.879 143 K CB 0.762 33.322 32.500 0.101 0.000 1.252 143 K HN -0.066 nan 8.250 nan 0.000 0.471 144 E N 1.482 121.713 120.200 0.050 0.000 2.734 144 E HA -0.082 4.281 4.350 0.022 0.000 0.235 144 E C -0.604 176.011 176.600 0.025 0.000 1.107 144 E CA 0.237 56.652 56.400 0.024 0.000 0.951 144 E CB -0.017 29.686 29.700 0.005 0.000 0.955 144 E HN 0.476 nan 8.360 nan 0.000 0.515 145 A N 2.894 125.734 122.820 0.033 0.000 2.366 145 A HA 0.273 4.606 4.320 0.022 0.000 0.272 145 A C 0.810 178.363 177.584 -0.051 0.000 1.135 145 A CA -0.390 51.676 52.037 0.048 0.000 0.804 145 A CB 0.634 19.698 19.000 0.107 0.000 1.064 145 A HN 0.469 nan 8.150 nan 0.000 0.499 146 S N 0.882 116.475 115.700 -0.179 0.000 2.780 146 S HA 0.377 4.860 4.470 0.022 0.000 0.248 146 S C -0.555 173.595 174.600 -0.750 0.000 1.036 146 S CA -0.051 57.859 58.200 -0.483 0.000 1.061 146 S CB -0.083 62.719 63.200 -0.663 0.000 1.037 146 S HN 0.595 nan 8.310 nan 0.000 0.584 147 F N 1.695 121.678 119.950 0.054 0.000 2.599 147 F HA 0.514 5.055 4.527 0.023 0.000 0.311 147 F C 0.058 175.950 175.800 0.153 0.000 1.076 147 F CA -1.050 56.984 58.000 0.057 0.000 0.937 147 F CB 1.612 40.607 39.000 -0.008 0.000 1.282 147 F HN -0.123 nan 8.300 nan 0.000 0.460 148 S N 1.397 117.319 115.700 0.371 0.000 2.489 148 S HA 0.634 5.117 4.470 0.022 0.000 0.291 148 S C -0.899 173.988 174.600 0.479 0.000 1.151 148 S CA -0.912 57.482 58.200 0.324 0.000 1.082 148 S CB 1.842 65.134 63.200 0.154 0.000 1.019 148 S HN 0.685 nan 8.310 nan 0.000 0.492 149 K N 1.789 122.464 120.400 0.457 0.000 2.443 149 K HA 0.359 4.692 4.320 0.022 0.000 0.252 149 K C -0.815 176.002 176.600 0.363 0.000 0.933 149 K CA -0.692 55.825 56.287 0.383 0.000 0.792 149 K CB 1.740 34.350 32.500 0.184 0.000 1.185 149 K HN 0.738 nan 8.250 nan 0.000 0.425 150 R N 4.718 125.397 120.500 0.298 0.000 2.389 150 R HA 0.159 4.512 4.340 0.022 0.000 0.295 150 R C 0.677 176.926 176.300 -0.084 0.000 1.075 150 R CA -0.074 55.984 56.100 -0.069 0.000 1.005 150 R CB 0.549 30.674 30.300 -0.291 0.000 0.987 150 R HN 0.786 nan 8.270 nan 0.000 0.452 151 L N 2.974 124.102 121.223 -0.157 0.000 2.095 151 L HA 0.098 4.451 4.340 0.022 0.000 0.204 151 L C 1.484 178.293 176.870 -0.102 0.000 1.080 151 L CA 0.901 55.688 54.840 -0.088 0.000 0.759 151 L CB -0.403 41.617 42.059 -0.065 0.000 0.914 151 L HN 0.785 nan 8.230 nan 0.000 0.439 152 G N 0.024 108.728 108.800 -0.161 0.000 2.636 152 G HA2 0.063 4.036 3.960 0.022 0.000 0.246 152 G HA3 0.063 4.036 3.960 0.022 0.000 0.246 152 G C -0.026 174.810 174.900 -0.106 0.000 1.216 152 G CA -0.450 44.571 45.100 -0.132 0.000 0.854 152 G HN 0.183 nan 8.290 nan 0.000 0.572 153 E N 1.401 121.557 120.200 -0.073 0.000 2.232 153 E HA 0.120 4.483 4.350 0.022 0.000 0.296 153 E C 0.163 176.736 176.600 -0.046 0.000 1.372 153 E CA 0.030 56.406 56.400 -0.041 0.000 1.527 153 E CB 0.186 29.872 29.700 -0.024 0.000 1.424 153 E HN 0.499 nan 8.360 nan 0.000 0.485 154 E N 0.069 120.215 120.200 -0.090 0.000 2.601 154 E HA 0.438 4.801 4.350 0.022 0.000 0.250 154 E C 0.429 176.997 176.600 -0.053 0.000 1.099 154 E CA -0.620 55.713 56.400 -0.112 0.000 0.968 154 E CB 1.028 30.599 29.700 -0.216 0.000 1.290 154 E HN -0.015 nan 8.360 nan 0.000 0.505 155 T N -0.432 114.097 114.554 -0.042 0.000 3.422 155 T HA -0.035 4.328 4.350 0.022 0.000 0.179 155 T C -0.616 174.150 174.700 0.110 0.000 0.946 155 T CA -0.332 61.834 62.100 0.109 0.000 1.025 155 T CB -0.331 68.590 68.868 0.089 0.000 1.298 155 T HN 0.543 nan 8.240 nan 0.000 0.312 156 E N 4.790 125.025 120.200 0.060 0.000 3.601 156 E HA -0.167 4.196 4.350 0.022 0.000 0.255 156 E C 0.913 177.567 176.600 0.090 0.000 0.855 156 E CA 0.020 56.459 56.400 0.064 0.000 0.956 156 E CB -0.327 29.389 29.700 0.027 0.000 0.892 156 E HN 0.407 nan 8.360 nan 0.000 0.575 157 I N 1.877 122.544 120.570 0.162 0.000 2.093 157 I HA -0.299 3.884 4.170 0.022 0.000 0.239 157 I C 1.478 177.730 176.117 0.224 0.000 1.026 157 I CA 1.925 63.359 61.300 0.223 0.000 1.295 157 I CB -1.085 37.003 38.000 0.146 0.000 1.007 157 I HN 0.682 nan 8.210 nan 0.000 0.401 158 E N 1.490 121.806 120.200 0.194 0.000 2.105 158 E HA 0.350 4.713 4.350 0.022 0.000 0.285 158 E C -0.953 175.696 176.600 0.082 0.000 1.055 158 E CA -0.248 56.268 56.400 0.194 0.000 0.843 158 E CB 0.518 30.251 29.700 0.055 0.000 1.067 158 E HN 0.284 nan 8.360 nan 0.000 0.398 159 I N 5.226 125.882 120.570 0.144 0.000 2.599 159 I HA 0.272 4.455 4.170 0.022 0.000 0.285 159 I C -1.713 174.536 176.117 0.219 0.000 1.168 159 I CA -0.514 60.851 61.300 0.109 0.000 1.060 159 I CB 0.997 39.023 38.000 0.043 0.000 1.249 159 I HN 0.403 nan 8.210 nan 0.000 0.442 160 I N 7.288 127.948 120.570 0.151 0.000 2.575 160 I HA 0.804 4.987 4.170 0.022 0.000 0.285 160 I C 1.027 177.289 176.117 0.241 0.000 1.085 160 I CA 0.511 61.924 61.300 0.189 0.000 1.403 160 I CB 0.933 39.001 38.000 0.113 0.000 1.409 160 I HN 0.799 nan 8.210 nan 0.000 0.557 161 G N 2.422 111.396 108.800 0.291 0.000 2.506 161 G HA2 0.612 4.586 3.960 0.022 0.000 0.292 161 G HA3 0.612 4.586 3.960 0.022 0.000 0.292 161 G C -0.937 174.140 174.900 0.295 0.000 1.425 161 G CA -0.232 45.054 45.100 0.309 0.000 0.788 161 G HN 0.854 nan 8.290 nan 0.000 0.490 162 G N -0.977 107.992 108.800 0.283 0.000 2.828 162 G HA2 0.474 4.447 3.960 0.022 0.000 0.244 162 G HA3 0.474 4.447 3.960 0.022 0.000 0.244 162 G C 1.019 176.175 174.900 0.426 0.000 1.365 162 G CA 0.366 45.662 45.100 0.327 0.000 1.041 162 G HN 0.874 nan 8.290 nan 0.000 0.560 163 N N 0.699 119.608 118.700 0.350 0.000 2.430 163 N HA -0.151 4.603 4.740 0.022 0.000 0.186 163 N C 1.163 176.754 175.510 0.134 0.000 1.032 163 N CA 1.673 54.834 53.050 0.184 0.000 0.893 163 N CB -0.379 37.969 38.487 -0.232 0.000 0.957 163 N HN 0.643 nan 8.380 nan 0.000 0.442 164 D N -0.533 119.936 120.400 0.115 0.000 2.392 164 D HA -0.104 4.549 4.640 0.022 0.000 0.228 164 D C 1.209 177.536 176.300 0.044 0.000 1.003 164 D CA 0.473 54.511 54.000 0.062 0.000 0.917 164 D CB 0.021 40.850 40.800 0.049 0.000 0.890 164 D HN 0.390 nan 8.370 nan 0.000 0.532 165 M N -1.520 118.130 119.600 0.084 0.000 2.180 165 M HA 0.135 4.628 4.480 0.022 0.000 0.266 165 M C -0.332 175.819 176.300 -0.248 0.000 1.200 165 M CA 0.082 55.321 55.300 -0.102 0.000 1.101 165 M CB 1.272 33.803 32.600 -0.114 0.000 1.769 165 M HN -0.176 nan 8.290 nan 0.000 0.609 166 Y N 0.213 120.628 120.300 0.191 0.000 2.633 166 Y HA 0.571 5.136 4.550 0.025 0.000 0.339 166 Y C -0.446 175.677 175.900 0.372 0.000 1.045 166 Y CA -0.834 57.411 58.100 0.242 0.000 1.098 166 Y CB 1.513 40.095 38.460 0.203 0.000 1.296 166 Y HN -0.051 nan 8.280 nan 0.000 0.494 167 Q N 0.461 120.593 119.800 0.553 0.000 2.315 167 Q HA 0.401 4.754 4.340 0.022 0.000 0.273 167 Q C -1.415 174.892 176.000 0.512 0.000 1.053 167 Q CA -1.006 55.092 55.803 0.492 0.000 0.817 167 Q CB 2.549 31.442 28.738 0.259 0.000 1.326 167 Q HN 0.719 nan 8.270 nan 0.000 0.423 168 S N 0.637 116.669 115.700 0.553 0.000 2.416 168 S HA 0.526 5.009 4.470 0.022 0.000 0.287 168 S C 0.040 174.807 174.600 0.278 0.000 1.139 168 S CA -0.600 57.845 58.200 0.409 0.000 1.058 168 S CB 0.050 63.533 63.200 0.470 0.000 0.967 168 S HN 0.425 nan 8.310 nan 0.000 0.495 169 V N 1.178 121.267 119.914 0.292 0.000 2.864 169 V HA 0.760 4.893 4.120 0.022 0.000 0.314 169 V C 0.815 177.083 176.094 0.289 0.000 1.073 169 V CA -1.285 61.180 62.300 0.275 0.000 0.956 169 V CB 0.339 32.337 31.823 0.293 0.000 1.023 169 V HN 1.153 nan 8.190 nan 0.000 0.435 170 C N 3.355 122.799 119.300 0.240 0.000 2.640 170 C HA 0.486 4.959 4.460 0.022 0.000 0.330 170 C C 2.078 177.263 174.990 0.324 0.000 1.416 170 C CA 0.300 59.459 59.018 0.236 0.000 2.396 170 C CB 0.318 28.159 27.740 0.168 0.000 2.330 170 C HN 1.230 nan 8.230 nan 0.000 0.704 171 R N 1.049 121.733 120.500 0.306 0.000 2.088 171 R HA -0.152 4.201 4.340 0.022 0.000 0.232 171 R C 2.383 178.793 176.300 0.184 0.000 1.136 171 R CA 2.232 58.487 56.100 0.257 0.000 0.926 171 R CB -0.622 29.800 30.300 0.204 0.000 0.837 171 R HN 0.880 nan 8.270 nan 0.000 0.429 172 K N -0.171 120.314 120.400 0.142 0.000 2.173 172 K HA -0.203 4.130 4.320 0.022 0.000 0.207 172 K C 1.848 178.517 176.600 0.115 0.000 1.046 172 K CA 1.883 58.234 56.287 0.107 0.000 0.929 172 K CB -0.100 32.450 32.500 0.084 0.000 0.720 172 K HN 0.395 nan 8.250 nan 0.000 0.453 173 C N -0.579 118.810 119.300 0.148 0.000 2.467 173 C HA -0.023 4.450 4.460 0.022 0.000 0.279 173 C C 2.308 177.381 174.990 0.137 0.000 1.347 173 C CA -0.045 59.054 59.018 0.136 0.000 1.748 173 C CB -0.984 26.850 27.740 0.156 0.000 1.977 173 C HN 0.543 nan 8.230 nan 0.000 0.501 174 Y N 2.798 123.144 120.300 0.077 0.000 2.193 174 Y HA -0.136 4.428 4.550 0.025 0.000 0.285 174 Y C 1.507 177.415 175.900 0.012 0.000 1.166 174 Y CA 1.577 59.705 58.100 0.046 0.000 1.181 174 Y CB -0.259 38.189 38.460 -0.021 0.000 0.976 174 Y HN 0.217 nan 8.280 nan 0.000 0.520 175 V N 1.037 121.010 119.914 0.098 0.000 2.357 175 V HA 0.366 4.499 4.120 0.022 0.000 0.239 175 V C 0.846 176.911 176.094 -0.048 0.000 1.168 175 V CA -0.357 61.959 62.300 0.027 0.000 1.262 175 V CB -1.391 30.470 31.823 0.063 0.000 1.314 175 V HN 0.667 nan 8.190 nan 0.000 0.486 176 G N 0.000 108.721 108.800 -0.132 0.000 5.446 176 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 176 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 176 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925