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 3hwd_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE XXXPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRXX KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YXXHAMVFFK AVSQNREYFA ITLYGRTKEX XXELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.597 174.600 -0.006 0.000 1.055 5 S CA 0.000 58.205 58.200 0.008 0.000 1.107 5 S CB 0.000 63.212 63.200 0.020 0.000 0.593 6 D N 0.533 120.928 120.400 -0.009 0.000 2.671 6 D HA 0.835 5.475 4.640 0.000 0.000 0.232 6 D C -0.909 175.373 176.300 -0.031 0.000 1.114 6 D CA -0.713 53.275 54.000 -0.020 0.000 0.858 6 D CB 1.453 42.246 40.800 -0.011 0.000 1.544 6 D HN 0.789 nan 8.370 nan 0.000 0.471 7 L N 0.693 121.888 121.223 -0.047 0.000 2.466 7 L HA 0.510 4.850 4.340 0.000 0.000 0.258 7 L C -0.364 176.493 176.870 -0.022 0.000 0.973 7 L CA -0.879 53.927 54.840 -0.056 0.000 0.826 7 L CB 2.395 44.367 42.059 -0.145 0.000 1.372 7 L HN 0.540 nan 8.230 nan 0.000 0.409 8 I N 2.320 122.899 120.570 0.015 0.000 2.648 8 I HA 0.236 4.406 4.170 0.000 0.000 0.284 8 I C -1.598 174.579 176.117 0.100 0.000 1.153 8 I CA -0.673 60.661 61.300 0.057 0.000 1.426 8 I CB 0.743 38.796 38.000 0.088 0.000 1.381 8 I HN 0.464 nan 8.210 nan 0.000 0.571 9 P HA 0.350 nan 4.420 nan 0.000 0.271 9 P C -0.207 177.062 177.300 -0.052 0.000 1.216 9 P CA -0.545 62.553 63.100 -0.003 0.000 0.776 9 P CB 0.776 nan 31.700 nan 0.000 0.881 10 A N 4.695 127.440 122.820 -0.125 0.000 2.462 10 A HA 0.560 4.880 4.320 0.000 0.000 0.243 10 A C -1.572 175.766 177.584 -0.409 0.000 1.076 10 A CA -0.848 50.916 52.037 -0.454 0.000 0.773 10 A CB -0.333 18.536 19.000 -0.219 0.000 1.010 10 A HN 0.587 nan 8.150 nan 0.000 0.493 11 P HA 0.393 nan 4.420 nan 0.000 0.277 11 P C -2.712 174.432 177.300 -0.260 0.000 1.240 11 P CA -1.330 61.557 63.100 -0.355 0.000 0.798 11 P CB -0.306 31.148 31.700 -0.410 0.000 0.979 12 P HA 0.036 nan 4.420 nan 0.000 0.269 12 P C 1.295 178.462 177.300 -0.221 0.000 1.209 12 P CA -0.062 62.936 63.100 -0.170 0.000 0.776 12 P CB 0.061 31.679 31.700 -0.137 0.000 0.876 13 L N 1.870 122.986 121.223 -0.179 0.000 2.191 13 L HA -0.172 4.168 4.340 0.000 0.000 0.212 13 L C 2.325 179.069 176.870 -0.211 0.000 1.103 13 L CA 2.521 57.232 54.840 -0.215 0.000 0.769 13 L CB -2.344 39.641 42.059 -0.124 0.000 0.908 13 L HN 0.585 nan 8.230 nan 0.000 0.438 14 S N -0.544 115.061 115.700 -0.159 0.000 2.423 14 S HA -0.102 4.368 4.470 0.000 0.000 0.231 14 S C 2.308 176.823 174.600 -0.142 0.000 1.014 14 S CA 1.569 59.691 58.200 -0.129 0.000 0.965 14 S CB -0.697 62.445 63.200 -0.097 0.000 0.785 14 S HN 0.949 nan 8.310 nan 0.000 0.495 15 K N 1.149 121.438 120.400 -0.185 0.000 2.288 15 K HA 0.351 4.671 4.320 0.000 0.000 0.201 15 K C 0.890 177.361 176.600 -0.215 0.000 1.048 15 K CA 1.087 57.259 56.287 -0.192 0.000 0.956 15 K CB -0.852 31.512 32.500 -0.226 0.000 0.746 15 K HN 0.412 nan 8.250 nan 0.000 0.461 16 V N 3.120 122.850 119.914 -0.307 0.000 2.348 16 V HA 0.234 4.354 4.120 0.000 0.000 0.270 16 V C -2.501 173.504 176.094 -0.148 0.000 1.037 16 V CA -2.186 59.933 62.300 -0.302 0.000 0.872 16 V CB 1.007 32.331 31.823 -0.832 0.000 1.002 16 V HN 0.253 nan 8.190 nan 0.000 0.464 17 P HA 0.258 nan 4.420 nan 0.000 0.271 17 P C -0.770 176.487 177.300 -0.072 0.000 1.233 17 P CA -0.391 62.686 63.100 -0.038 0.000 0.789 17 P CB 0.686 32.383 31.700 -0.004 0.000 0.951 18 L N 0.913 122.095 121.223 -0.068 0.000 2.354 18 L HA 0.460 4.800 4.340 0.000 0.000 0.269 18 L C -0.517 176.329 176.870 -0.041 0.000 1.005 18 L CA -0.999 53.793 54.840 -0.079 0.000 0.819 18 L CB 1.799 43.802 42.059 -0.092 0.000 1.311 18 L HN 0.170 nan 8.230 nan 0.000 0.423 19 Q N 2.847 122.633 119.800 -0.025 0.000 2.271 19 Q HA 0.171 4.511 4.340 0.000 0.000 0.273 19 Q C -0.905 175.153 176.000 0.097 0.000 1.051 19 Q CA 0.609 56.448 55.803 0.059 0.000 0.901 19 Q CB 0.478 29.309 28.738 0.156 0.000 1.174 19 Q HN 0.620 nan 8.270 nan 0.000 0.385 20 Q N 3.839 123.690 119.800 0.085 0.000 2.289 20 Q HA 0.057 4.397 4.340 0.000 0.000 0.273 20 Q C -0.333 175.747 176.000 0.133 0.000 1.029 20 Q CA -0.000 55.854 55.803 0.084 0.000 0.896 20 Q CB 0.432 29.205 28.738 0.059 0.000 1.182 20 Q HN 0.792 nan 8.270 nan 0.000 0.385 21 N N 2.348 121.123 118.700 0.126 0.000 2.681 21 N HA -0.229 4.511 4.740 0.000 0.000 0.259 21 N C -1.488 174.142 175.510 0.200 0.000 1.066 21 N CA 0.305 53.434 53.050 0.132 0.000 0.717 21 N CB -1.078 37.464 38.487 0.092 0.000 0.885 21 N HN 0.620 nan 8.380 nan 0.000 0.547 22 F N 1.050 121.055 119.950 0.092 0.000 2.519 22 F HA 0.342 4.869 4.527 0.000 0.000 0.375 22 F C 1.099 176.966 175.800 0.113 0.000 1.084 22 F CA 0.440 58.532 58.000 0.154 0.000 1.147 22 F CB 0.132 39.181 39.000 0.082 0.000 1.088 22 F HN 0.392 nan 8.300 nan 0.000 0.555 23 Q N 5.276 124.773 119.800 -0.504 0.000 2.389 23 Q HA 0.163 4.503 4.340 0.000 0.000 0.244 23 Q C 0.841 176.332 176.000 -0.849 0.000 1.056 23 Q CA -0.169 55.274 55.803 -0.600 0.000 0.908 23 Q CB 0.182 28.548 28.738 -0.621 0.000 1.273 23 Q HN 0.812 nan 8.270 nan 0.000 0.471 24 D N 1.596 121.712 120.400 -0.473 0.000 2.144 24 D HA -0.232 4.408 4.640 0.000 0.000 0.200 24 D C 1.192 177.559 176.300 0.112 0.000 0.978 24 D CA 1.516 55.489 54.000 -0.045 0.000 0.833 24 D CB -0.131 40.880 40.800 0.352 0.000 0.961 24 D HN 0.655 nan 8.370 nan 0.000 0.470 25 N N 1.057 119.746 118.700 -0.019 0.000 2.223 25 N HA -0.224 4.516 4.740 0.000 0.000 0.185 25 N C 1.622 177.116 175.510 -0.026 0.000 1.016 25 N CA 1.222 54.274 53.050 0.004 0.000 0.863 25 N CB -0.641 37.825 38.487 -0.035 0.000 0.983 25 N HN 0.308 nan 8.380 nan 0.000 0.429 26 Q N -0.395 119.293 119.800 -0.187 0.000 2.083 26 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 26 Q C 1.689 177.711 176.000 0.037 0.000 0.969 26 Q CA 0.734 56.401 55.803 -0.226 0.000 0.838 26 Q CB -0.393 27.922 28.738 -0.704 0.000 0.900 26 Q HN 0.460 nan 8.270 nan 0.000 0.436 27 F N 2.239 122.183 119.950 -0.010 0.000 2.365 27 F HA -0.096 4.431 4.527 0.000 0.000 0.300 27 F C 1.467 177.464 175.800 0.329 0.000 1.090 27 F CA 0.706 58.931 58.000 0.374 0.000 1.408 27 F CB -0.126 39.082 39.000 0.347 0.000 1.060 27 F HN 0.030 nan 8.300 nan 0.000 0.534 28 Q N 1.231 121.243 119.800 0.354 0.000 2.386 28 Q HA 0.448 4.788 4.340 0.000 0.000 0.282 28 Q C 0.626 176.657 176.000 0.052 0.000 1.050 28 Q CA 0.418 56.408 55.803 0.311 0.000 0.918 28 Q CB -0.351 28.560 28.738 0.288 0.000 1.266 28 Q HN 0.902 nan 8.270 nan 0.000 0.423 29 G N -1.426 107.401 108.800 0.044 0.000 2.316 29 G HA2 0.528 4.488 3.960 0.000 0.000 0.349 29 G HA3 0.528 4.488 3.960 0.000 0.000 0.349 29 G C -0.482 174.317 174.900 -0.170 0.000 1.274 29 G CA 0.234 45.257 45.100 -0.128 0.000 1.018 29 G HN 1.584 nan 8.290 nan 0.000 0.486 30 K N -1.151 119.058 120.400 -0.318 0.000 2.185 30 K HA 0.682 5.002 4.320 0.000 0.000 0.269 30 K C -0.846 175.437 176.600 -0.528 0.000 0.987 30 K CA -0.328 55.775 56.287 -0.306 0.000 0.865 30 K CB 1.011 33.338 32.500 -0.289 0.000 1.090 30 K HN 0.858 nan 8.250 nan 0.000 0.450 31 W N 0.774 121.885 121.300 -0.315 0.000 2.666 31 W HA 0.582 5.242 4.660 0.000 0.000 0.334 31 W C -0.566 175.812 176.519 -0.235 0.000 1.051 31 W CA -0.689 56.491 57.345 -0.275 0.000 1.224 31 W CB 1.311 30.514 29.460 -0.428 0.000 1.405 31 W HN 0.621 nan 8.180 nan 0.000 0.513 32 Y N 1.434 121.922 120.300 0.313 0.000 2.323 32 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 32 Y C 0.907 176.999 175.900 0.320 0.000 1.092 32 Y CA -1.081 57.167 58.100 0.246 0.000 1.150 32 Y CB 0.466 39.012 38.460 0.144 0.000 1.200 32 Y HN 0.329 nan 8.280 nan 0.000 0.472 33 V N 4.482 124.626 119.914 0.382 0.000 2.302 33 V HA 0.345 4.465 4.120 0.000 0.000 0.244 33 V C 0.884 177.040 176.094 0.103 0.000 1.160 33 V CA 0.711 63.136 62.300 0.208 0.000 1.127 33 V CB -0.792 31.102 31.823 0.118 0.000 1.253 33 V HN 0.960 nan 8.190 nan 0.000 0.496 34 V N 4.237 124.194 119.914 0.070 0.000 2.379 34 V HA 0.416 4.536 4.120 0.000 0.000 0.245 34 V C 1.270 177.331 176.094 -0.055 0.000 1.044 34 V CA 1.967 64.297 62.300 0.050 0.000 1.036 34 V CB -0.269 31.591 31.823 0.062 0.000 0.664 34 V HN 0.926 nan 8.190 nan 0.000 0.453 35 G N -1.158 107.427 108.800 -0.358 0.000 2.481 35 G HA2 0.634 4.594 3.960 0.000 0.000 0.315 35 G HA3 0.634 4.594 3.960 0.000 0.000 0.315 35 G C -1.449 173.178 174.900 -0.455 0.000 1.231 35 G CA -0.527 44.167 45.100 -0.677 0.000 0.968 35 G HN 0.465 nan 8.290 nan 0.000 0.482 36 L N 1.220 122.295 121.223 -0.247 0.000 2.620 36 L HA 0.661 5.001 4.340 0.000 0.000 0.261 36 L C -0.432 176.422 176.870 -0.027 0.000 0.978 36 L CA -0.590 54.191 54.840 -0.098 0.000 0.897 36 L CB 1.307 43.295 42.059 -0.118 0.000 1.207 36 L HN 0.778 nan 8.230 nan 0.000 0.425 37 A N 2.994 125.854 122.820 0.067 0.000 2.401 37 A HA 1.027 5.347 4.320 0.000 0.000 0.310 37 A C -0.407 177.094 177.584 -0.138 0.000 1.075 37 A CA -0.025 51.978 52.037 -0.056 0.000 0.746 37 A CB 2.007 20.921 19.000 -0.143 0.000 1.277 37 A HN 0.812 nan 8.150 nan 0.000 0.425 38 G N 0.376 109.031 108.800 -0.241 0.000 2.387 38 G HA2 0.405 4.365 3.960 0.000 0.000 0.294 38 G HA3 0.405 4.365 3.960 0.000 0.000 0.294 38 G C 0.027 174.677 174.900 -0.416 0.000 1.509 38 G CA 0.058 44.885 45.100 -0.455 0.000 0.806 38 G HN 0.969 nan 8.290 nan 0.000 0.546 39 N N -0.173 118.164 118.700 -0.606 0.000 2.188 39 N HA -0.020 4.720 4.740 0.000 0.000 0.184 39 N C 2.056 177.501 175.510 -0.108 0.000 1.018 39 N CA 2.014 54.896 53.050 -0.280 0.000 0.858 39 N CB -0.401 37.979 38.487 -0.177 0.000 0.989 39 N HN 0.767 nan 8.380 nan 0.000 0.426 40 A N 1.166 123.954 122.820 -0.053 0.000 1.975 40 A HA 0.365 4.685 4.320 0.000 0.000 0.215 40 A C 1.653 179.225 177.584 -0.019 0.000 1.170 40 A CA 0.830 52.898 52.037 0.052 0.000 0.656 40 A CB -0.961 18.140 19.000 0.167 0.000 0.821 40 A HN 0.442 nan 8.150 nan 0.000 0.449 41 I N -0.432 120.093 120.570 -0.075 0.000 2.696 41 I HA 0.561 4.731 4.170 0.000 0.000 0.284 41 I C 0.022 176.107 176.117 -0.053 0.000 1.129 41 I CA -0.269 60.989 61.300 -0.070 0.000 1.410 41 I CB 0.336 38.279 38.000 -0.096 0.000 1.399 41 I HN 0.509 nan 8.210 nan 0.000 0.579 42 L N 4.443 125.648 121.223 -0.031 0.000 2.466 42 L HA 0.938 5.278 4.340 0.000 0.000 0.258 42 L C 0.392 177.261 176.870 -0.002 0.000 0.973 42 L CA -0.279 54.552 54.840 -0.016 0.000 0.826 42 L CB 1.442 43.496 42.059 -0.008 0.000 1.372 42 L HN 1.826 nan 8.230 nan 0.000 0.409 43 R N 1.242 121.748 120.500 0.010 0.000 2.298 43 R HA 0.818 5.158 4.340 0.000 0.000 0.310 43 R C 0.084 176.398 176.300 0.023 0.000 1.068 43 R CA 0.779 56.895 56.100 0.027 0.000 0.957 43 R CB 0.009 30.335 30.300 0.043 0.000 1.003 43 R HN 1.949 nan 8.270 nan 0.000 0.454 49 Q N 2.193 122.020 119.800 0.044 0.000 2.307 49 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 49 Q C 0.310 176.342 176.000 0.052 0.000 0.998 49 Q CA -0.122 55.707 55.803 0.043 0.000 0.923 49 Q CB 0.915 29.674 28.738 0.034 0.000 1.196 49 Q HN 0.403 nan 8.270 nan 0.000 0.416 50 K N 3.212 123.648 120.400 0.059 0.000 2.258 50 K HA 0.263 4.583 4.320 0.000 0.000 0.264 50 K C 0.205 176.847 176.600 0.070 0.000 1.007 50 K CA -0.588 55.738 56.287 0.066 0.000 0.941 50 K CB 0.607 33.162 32.500 0.091 0.000 0.966 50 K HN 0.868 nan 8.250 nan 0.000 0.480 51 M N 2.231 121.874 119.600 0.072 0.000 2.233 51 M HA 0.400 4.880 4.480 0.000 0.000 0.350 51 M C -0.332 176.036 176.300 0.113 0.000 1.176 51 M CA 0.190 55.547 55.300 0.095 0.000 1.150 51 M CB 0.293 32.955 32.600 0.104 0.000 1.530 51 M HN 0.943 nan 8.290 nan 0.000 0.459 52 Y N 1.359 121.731 120.300 0.120 0.000 2.630 52 Y HA 0.918 5.468 4.550 0.000 0.000 0.337 52 Y C -0.836 175.147 175.900 0.139 0.000 1.051 52 Y CA -1.062 57.102 58.100 0.107 0.000 1.121 52 Y CB 1.004 39.503 38.460 0.064 0.000 1.299 52 Y HN 0.948 nan 8.280 nan 0.000 0.498 53 A N 0.396 123.263 122.820 0.078 0.000 2.423 53 A HA 0.829 5.149 4.320 0.000 0.000 0.304 53 A C -0.606 176.986 177.584 0.014 0.000 1.104 53 A CA -0.624 51.423 52.037 0.016 0.000 0.757 53 A CB 1.194 20.117 19.000 -0.128 0.000 1.313 53 A HN 1.236 nan 8.150 nan 0.000 0.423 54 T N 0.640 115.203 114.554 0.016 0.000 3.011 54 T HA 0.567 4.917 4.350 0.000 0.000 0.303 54 T C -0.425 174.257 174.700 -0.029 0.000 0.997 54 T CA 0.191 62.281 62.100 -0.017 0.000 1.007 54 T CB 0.880 69.780 68.868 0.053 0.000 1.017 54 T HN 1.472 nan 8.240 nan 0.000 0.443 55 I N 3.043 123.551 120.570 -0.104 0.000 2.315 55 I HA 0.722 4.892 4.170 0.000 0.000 0.291 55 I C -0.744 175.312 176.117 -0.101 0.000 1.006 55 I CA -1.012 60.258 61.300 -0.050 0.000 1.265 55 I CB -0.317 37.651 38.000 -0.052 0.000 1.387 55 I HN 0.873 nan 8.210 nan 0.000 0.475 56 Y N 4.143 124.433 120.300 -0.017 0.000 2.434 56 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 56 Y C 0.921 176.939 175.900 0.197 0.000 0.965 56 Y CA -0.221 57.905 58.100 0.043 0.000 1.205 56 Y CB 0.937 39.350 38.460 -0.079 0.000 1.121 56 Y HN 0.838 nan 8.280 nan 0.000 0.507 57 E N 4.016 124.405 120.200 0.316 0.000 2.109 57 E HA 0.412 4.762 4.350 0.000 0.000 0.278 57 E C -1.068 175.700 176.600 0.281 0.000 0.954 57 E CA -1.075 55.472 56.400 0.246 0.000 0.779 57 E CB 1.398 31.159 29.700 0.102 0.000 1.093 57 E HN 0.611 nan 8.360 nan 0.000 0.401 58 L N 2.635 123.988 121.223 0.215 0.000 2.485 58 L HA 0.211 4.551 4.340 0.000 0.000 0.279 58 L C 1.456 178.305 176.870 -0.036 0.000 1.124 58 L CA 0.592 55.407 54.840 -0.041 0.000 0.888 58 L CB 0.521 42.576 42.059 -0.006 0.000 1.217 58 L HN 0.734 nan 8.230 nan 0.000 0.464 59 K N 3.615 123.974 120.400 -0.069 0.000 2.525 59 K HA 0.048 4.368 4.320 0.000 0.000 0.192 59 K C 0.894 177.481 176.600 -0.022 0.000 1.029 59 K CA 0.960 57.233 56.287 -0.024 0.000 1.029 59 K CB 0.165 32.659 32.500 -0.010 0.000 0.814 59 K HN 0.870 nan 8.250 nan 0.000 0.503 60 E N 0.169 120.347 120.200 -0.037 0.000 3.927 60 E HA -0.219 4.131 4.350 0.000 0.000 0.330 60 E C 0.420 177.016 176.600 -0.008 0.000 0.751 60 E CA 1.485 57.874 56.400 -0.018 0.000 1.254 60 E CB -2.489 27.207 29.700 -0.007 0.000 1.643 60 E HN 0.616 nan 8.360 nan 0.000 0.430 61 D N -0.857 119.539 120.400 -0.007 0.000 2.240 61 D HA 0.337 4.978 4.640 0.000 0.000 0.206 61 D C 1.465 177.779 176.300 0.025 0.000 0.963 61 D CA 1.616 55.623 54.000 0.013 0.000 0.863 61 D CB 0.261 41.075 40.800 0.023 0.000 0.973 61 D HN 1.051 nan 8.370 nan 0.000 0.501 62 K N 0.679 121.095 120.400 0.027 0.000 2.423 62 K HA 0.684 5.004 4.320 0.000 0.000 0.234 62 K C 0.158 176.745 176.600 -0.023 0.000 1.051 62 K CA -0.274 56.005 56.287 -0.014 0.000 1.021 62 K CB -0.101 32.389 32.500 -0.018 0.000 1.474 62 K HN 0.245 nan 8.250 nan 0.000 0.474 63 S N 0.421 116.111 115.700 -0.016 0.000 2.693 63 S HA 0.805 5.275 4.470 0.000 0.000 0.276 63 S C -0.373 174.173 174.600 -0.091 0.000 1.192 63 S CA -0.527 57.697 58.200 0.039 0.000 0.994 63 S CB 0.268 63.527 63.200 0.097 0.000 1.012 63 S HN 0.562 nan 8.310 nan 0.000 0.550 64 Y N 1.689 122.066 120.300 0.129 0.000 2.334 64 Y HA 0.270 4.820 4.550 0.000 0.000 0.336 64 Y C 0.657 176.515 175.900 -0.070 0.000 0.960 64 Y CA -0.623 57.510 58.100 0.055 0.000 1.164 64 Y CB 1.243 39.740 38.460 0.062 0.000 1.155 64 Y HN 0.740 nan 8.280 nan 0.000 0.478 65 N N 4.099 122.847 118.700 0.080 0.000 2.663 65 N HA 0.117 4.857 4.740 0.000 0.000 0.250 65 N C -1.159 174.258 175.510 -0.155 0.000 1.129 65 N CA -0.121 52.904 53.050 -0.042 0.000 0.995 65 N CB 0.496 38.973 38.487 -0.017 0.000 1.324 65 N HN 0.327 nan 8.380 nan 0.000 0.512 66 V N 2.688 122.379 119.914 -0.371 0.000 2.415 66 V HA 0.041 4.161 4.120 0.000 0.000 0.267 66 V C 0.851 176.712 176.094 -0.388 0.000 1.042 66 V CA 0.030 61.970 62.300 -0.600 0.000 1.000 66 V CB 0.834 31.959 31.823 -1.165 0.000 1.015 66 V HN 0.430 nan 8.190 nan 0.000 0.478 67 T N 4.432 118.824 114.554 -0.270 0.000 2.772 67 T HA 0.650 5.000 4.350 0.000 0.000 0.288 67 T C 0.106 174.740 174.700 -0.109 0.000 0.994 67 T CA 0.026 62.044 62.100 -0.136 0.000 0.951 67 T CB 0.642 69.474 68.868 -0.059 0.000 0.933 67 T HN 0.935 nan 8.240 nan 0.000 0.447 68 S N 3.204 118.860 115.700 -0.073 0.000 2.480 68 S HA 0.800 5.270 4.470 0.000 0.000 0.286 68 S C -0.008 174.579 174.600 -0.022 0.000 1.180 68 S CA -0.525 57.645 58.200 -0.050 0.000 1.075 68 S CB 0.644 63.812 63.200 -0.053 0.000 0.996 68 S HN 1.303 nan 8.310 nan 0.000 0.487 69 V N 2.138 122.033 119.914 -0.033 0.000 2.444 69 V HA 0.837 4.957 4.120 0.000 0.000 0.294 69 V C -0.125 175.929 176.094 -0.066 0.000 1.022 69 V CA -0.906 61.342 62.300 -0.087 0.000 0.850 69 V CB 1.230 33.029 31.823 -0.040 0.000 0.992 69 V HN 1.610 nan 8.190 nan 0.000 0.426 70 L N 1.907 123.063 121.223 -0.111 0.000 2.424 70 L HA 0.899 5.239 4.340 0.000 0.000 0.258 70 L C -0.730 176.128 176.870 -0.019 0.000 0.995 70 L CA -0.917 53.907 54.840 -0.026 0.000 0.821 70 L CB 0.756 42.803 42.059 -0.021 0.000 1.383 70 L HN 1.152 nan 8.230 nan 0.000 0.410 71 F N 1.124 121.026 119.950 -0.080 0.000 2.391 71 F HA 0.845 5.372 4.527 0.000 0.000 0.359 71 F C 0.437 176.204 175.800 -0.054 0.000 1.122 71 F CA 0.302 58.259 58.000 -0.071 0.000 1.120 71 F CB 0.782 39.758 39.000 -0.039 0.000 1.142 71 F HN 1.242 nan 8.300 nan 0.000 0.483 76 c N 1.443 119.920 118.600 -0.206 0.000 2.396 76 c HA 0.490 5.060 4.570 0.000 0.000 0.321 76 c C -0.931 172.949 174.090 -0.350 0.000 1.233 76 c CA -0.706 55.476 56.329 -0.244 0.000 1.440 76 c CB 0.575 43.018 42.510 -0.112 0.000 2.110 76 c HN 0.504 nan 8.230 nan 0.000 0.473 77 D N 1.032 121.173 120.400 -0.433 0.000 2.269 77 D HA 0.505 5.145 4.640 0.000 0.000 0.244 77 D C -1.248 174.725 176.300 -0.546 0.000 0.992 77 D CA -0.095 53.698 54.000 -0.345 0.000 0.894 77 D CB 1.944 42.640 40.800 -0.172 0.000 1.248 77 D HN 0.502 nan 8.370 nan 0.000 0.468 78 Y N -0.998 119.284 120.300 -0.030 0.000 2.462 78 Y HA 0.497 5.047 4.550 0.000 0.000 0.346 78 Y C 0.203 176.082 175.900 -0.036 0.000 0.976 78 Y CA -0.787 57.295 58.100 -0.031 0.000 1.044 78 Y CB 1.328 39.769 38.460 -0.032 0.000 1.230 78 Y HN 0.490 nan 8.280 nan 0.000 0.455 79 W N 2.206 123.561 121.300 0.091 0.000 2.587 79 W HA 0.792 5.452 4.660 0.000 0.000 0.324 79 W C -1.429 175.093 176.519 0.006 0.000 1.008 79 W CA -1.374 55.992 57.345 0.035 0.000 1.265 79 W CB 0.018 29.480 29.460 0.002 0.000 1.328 79 W HN 0.910 nan 8.180 nan 0.000 0.432 80 I N 2.359 122.932 120.570 0.005 0.000 2.315 80 I HA 0.885 5.055 4.170 0.000 0.000 0.291 80 I C 0.009 176.110 176.117 -0.027 0.000 1.006 80 I CA -1.436 59.845 61.300 -0.032 0.000 1.265 80 I CB 0.767 38.751 38.000 -0.027 0.000 1.387 80 I HN 0.655 nan 8.210 nan 0.000 0.475 81 R N 2.567 123.006 120.500 -0.103 0.000 2.817 81 R HA 0.908 5.249 4.340 0.000 0.000 0.268 81 R C -0.573 175.610 176.300 -0.195 0.000 1.027 81 R CA -0.477 55.568 56.100 -0.091 0.000 0.928 81 R CB 1.899 32.123 30.300 -0.126 0.000 1.228 81 R HN 0.987 nan 8.270 nan 0.000 0.469 82 T N 1.401 115.903 114.554 -0.087 0.000 2.841 82 T HA 0.564 4.914 4.350 0.000 0.000 0.285 82 T C -0.798 174.019 174.700 0.195 0.000 0.991 82 T CA -0.431 61.652 62.100 -0.030 0.000 0.966 82 T CB 0.418 69.323 68.868 0.061 0.000 0.962 82 T HN 0.453 nan 8.240 nan 0.000 0.438 83 F N 2.468 122.479 119.950 0.102 0.000 2.332 83 F HA 0.615 5.142 4.527 0.000 0.000 0.368 83 F C 0.849 176.804 175.800 0.259 0.000 1.110 83 F CA -1.200 56.898 58.000 0.165 0.000 1.087 83 F CB 0.747 39.798 39.000 0.084 0.000 1.235 83 F HN 0.421 nan 8.300 nan 0.000 0.470 84 V N 4.614 124.797 119.914 0.448 0.000 2.686 84 V HA 0.418 4.538 4.120 0.000 0.000 0.295 84 V C -2.467 173.900 176.094 0.456 0.000 1.057 84 V CA -2.665 59.853 62.300 0.363 0.000 1.012 84 V CB 0.503 32.463 31.823 0.228 0.000 1.006 84 V HN 0.328 nan 8.190 nan 0.000 0.477 85 P HA 0.230 nan 4.420 nan 0.000 0.267 85 P C 0.621 177.943 177.300 0.037 0.000 1.205 85 P CA 0.683 63.901 63.100 0.197 0.000 0.765 85 P CB 0.823 32.607 31.700 0.141 0.000 0.828 86 G N 1.582 110.312 108.800 -0.116 0.000 2.580 86 G HA2 0.322 4.282 3.960 0.000 0.000 0.225 86 G HA3 0.322 4.282 3.960 0.000 0.000 0.225 86 G C 1.490 176.337 174.900 -0.089 0.000 1.521 86 G CA 0.477 45.525 45.100 -0.087 0.000 1.068 86 G HN 0.453 nan 8.290 nan 0.000 0.564 87 S N -1.654 113.994 115.700 -0.087 0.000 2.329 87 S HA 0.161 4.631 4.470 0.000 0.000 0.215 87 S C 1.527 176.075 174.600 -0.086 0.000 1.031 87 S CA 1.398 59.558 58.200 -0.067 0.000 0.985 87 S CB -0.372 62.795 63.200 -0.055 0.000 0.917 87 S HN 0.491 nan 8.310 nan 0.000 0.441 88 Q N 1.513 121.241 119.800 -0.120 0.000 2.221 88 Q HA 0.483 4.823 4.340 0.000 0.000 0.242 88 Q C -2.748 173.136 176.000 -0.194 0.000 0.940 88 Q CA -1.932 53.798 55.803 -0.121 0.000 0.896 88 Q CB 1.180 29.852 28.738 -0.110 0.000 1.226 88 Q HN 0.553 nan 8.270 nan 0.000 0.463 89 P HA 0.278 nan 4.420 nan 0.000 0.276 89 P C 0.560 177.675 177.300 -0.309 0.000 1.253 89 P CA 0.941 63.966 63.100 -0.126 0.000 0.766 89 P CB 0.559 32.314 31.700 0.093 0.000 0.845 90 G N 3.075 111.366 108.800 -0.847 0.000 2.481 90 G HA2 -0.154 3.806 3.960 0.000 0.000 0.200 90 G HA3 -0.154 3.806 3.960 0.000 0.000 0.200 90 G C -0.096 174.213 174.900 -0.984 0.000 1.012 90 G CA -0.439 43.954 45.100 -1.179 0.000 0.676 90 G HN 0.534 nan 8.290 nan 0.000 0.488 91 E N -0.105 119.614 120.200 -0.801 0.000 2.343 91 E HA 0.620 4.970 4.350 0.000 0.000 0.269 91 E C -1.055 175.014 176.600 -0.885 0.000 1.047 91 E CA -0.193 55.852 56.400 -0.591 0.000 0.874 91 E CB 0.830 30.334 29.700 -0.327 0.000 1.033 91 E HN 0.238 nan 8.360 nan 0.000 0.409 92 F N 0.221 120.095 119.950 -0.125 0.000 2.574 92 F HA 0.212 4.739 4.527 0.000 0.000 0.313 92 F C 0.368 176.153 175.800 -0.025 0.000 1.130 92 F CA -0.997 56.985 58.000 -0.030 0.000 0.936 92 F CB 1.953 40.971 39.000 0.030 0.000 1.219 92 F HN 0.274 nan 8.300 nan 0.000 0.445 93 T N 0.317 115.002 114.554 0.219 0.000 2.922 93 T HA 0.585 4.935 4.350 0.000 0.000 0.285 93 T C -0.664 174.176 174.700 0.232 0.000 1.005 93 T CA -0.749 61.460 62.100 0.182 0.000 1.061 93 T CB 1.526 70.476 68.868 0.138 0.000 1.007 93 T HN 0.491 nan 8.240 nan 0.000 0.502 94 L N 2.790 124.132 121.223 0.199 0.000 2.360 94 L HA 0.555 4.896 4.340 0.000 0.000 0.276 94 L C 0.741 177.704 176.870 0.155 0.000 1.121 94 L CA 0.087 55.015 54.840 0.147 0.000 0.845 94 L CB -0.058 41.928 42.059 -0.121 0.000 1.143 94 L HN 0.983 nan 8.230 nan 0.000 0.452 95 G N 3.019 111.939 108.800 0.200 0.000 2.406 95 G HA2 0.363 4.323 3.960 0.000 0.000 0.251 95 G HA3 0.363 4.323 3.960 0.000 0.000 0.251 95 G C 0.438 175.441 174.900 0.172 0.000 1.271 95 G CA 0.176 45.377 45.100 0.168 0.000 0.859 95 G HN 1.597 nan 8.290 nan 0.000 0.540 96 N N -1.560 117.230 118.700 0.149 0.000 2.708 96 N HA 0.029 4.769 4.740 0.000 0.000 0.255 96 N C 1.493 177.147 175.510 0.239 0.000 1.046 96 N CA 1.339 54.485 53.050 0.160 0.000 0.715 96 N CB -2.198 36.373 38.487 0.140 0.000 0.895 96 N HN 1.999 nan 8.380 nan 0.000 0.545 97 I N -0.981 119.694 120.570 0.175 0.000 2.286 97 I HA -0.029 4.141 4.170 0.000 0.000 0.248 97 I C 2.455 178.693 176.117 0.201 0.000 1.115 97 I CA 2.656 64.055 61.300 0.166 0.000 1.392 97 I CB -0.856 37.213 38.000 0.115 0.000 1.065 97 I HN 0.834 nan 8.210 nan 0.000 0.418 98 K N 0.079 120.567 120.400 0.146 0.000 2.505 98 K HA 0.127 4.447 4.320 0.000 0.000 0.192 98 K C 2.030 178.681 176.600 0.084 0.000 1.025 98 K CA 0.945 57.297 56.287 0.108 0.000 1.086 98 K CB -0.303 32.240 32.500 0.072 0.000 0.840 98 K HN 0.811 nan 8.250 nan 0.000 0.514 99 S N -0.033 115.724 115.700 0.095 0.000 2.575 99 S HA 0.136 4.606 4.470 0.000 0.000 0.215 99 S C -0.451 174.007 174.600 -0.236 0.000 0.966 99 S CA -0.247 57.905 58.200 -0.080 0.000 0.911 99 S CB -0.027 63.075 63.200 -0.163 0.000 0.780 99 S HN 0.505 nan 8.310 nan 0.000 0.514 100 Y N 2.294 122.593 120.300 -0.001 0.000 2.478 100 Y HA 0.457 5.007 4.550 0.000 0.000 0.329 100 Y C -2.490 173.415 175.900 0.009 0.000 0.967 100 Y CA -2.882 55.215 58.100 -0.004 0.000 1.255 100 Y CB 0.555 39.005 38.460 -0.017 0.000 1.103 100 Y HN 0.125 nan 8.280 nan 0.000 0.497 101 P HA 0.095 nan 4.420 nan 0.000 0.260 101 P C 0.981 178.334 177.300 0.088 0.000 1.185 101 P CA 1.502 64.644 63.100 0.070 0.000 0.763 101 P CB 0.663 32.383 31.700 0.034 0.000 0.776 102 G N 1.575 110.425 108.800 0.083 0.000 2.345 102 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 102 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 102 G C 0.050 175.011 174.900 0.101 0.000 1.058 102 G CA -0.045 45.106 45.100 0.084 0.000 0.632 102 G HN 0.674 nan 8.290 nan 0.000 0.508 103 L N 3.784 125.079 121.223 0.121 0.000 2.456 103 L HA 0.601 4.941 4.340 0.000 0.000 0.277 103 L C 2.032 178.974 176.870 0.121 0.000 1.124 103 L CA 1.700 56.617 54.840 0.129 0.000 0.880 103 L CB 0.007 42.140 42.059 0.122 0.000 1.192 103 L HN 0.984 nan 8.230 nan 0.000 0.463 104 T N 0.867 115.490 114.554 0.115 0.000 2.925 104 T HA 0.189 4.539 4.350 0.000 0.000 0.245 104 T C 0.812 175.575 174.700 0.105 0.000 1.025 104 T CA 0.606 62.764 62.100 0.098 0.000 1.149 104 T CB -0.017 68.900 68.868 0.081 0.000 0.866 104 T HN 0.603 nan 8.240 nan 0.000 0.437 105 S N 0.274 116.044 115.700 0.117 0.000 2.536 105 S HA 0.701 5.171 4.470 0.000 0.000 0.298 105 S C -1.901 172.806 174.600 0.179 0.000 1.083 105 S CA -0.686 57.586 58.200 0.119 0.000 0.995 105 S CB 1.760 65.006 63.200 0.076 0.000 1.058 105 S HN 0.480 nan 8.310 nan 0.000 0.488 106 Y N 1.271 121.586 120.300 0.025 0.000 2.399 106 Y HA 0.555 5.105 4.550 0.000 0.000 0.327 106 Y C -1.521 174.378 175.900 -0.001 0.000 1.111 106 Y CA -0.657 57.449 58.100 0.009 0.000 1.047 106 Y CB 1.269 39.718 38.460 -0.019 0.000 1.259 106 Y HN 0.580 nan 8.280 nan 0.000 0.434 107 L N 6.974 128.084 121.223 -0.187 0.000 2.409 107 L HA 0.881 5.221 4.340 0.000 0.000 0.272 107 L C -1.779 174.970 176.870 -0.201 0.000 0.980 107 L CA -0.558 54.228 54.840 -0.090 0.000 0.826 107 L CB 1.291 43.323 42.059 -0.045 0.000 1.268 107 L HN 0.596 nan 8.230 nan 0.000 0.407 108 V N 4.635 124.462 119.914 -0.145 0.000 2.581 108 V HA 0.724 4.844 4.120 0.000 0.000 0.303 108 V C -0.045 175.927 176.094 -0.203 0.000 1.041 108 V CA -0.700 61.402 62.300 -0.330 0.000 0.907 108 V CB 1.851 33.413 31.823 -0.436 0.000 0.994 108 V HN 0.909 nan 8.190 nan 0.000 0.442 109 R N 2.875 123.210 120.500 -0.276 0.000 2.585 109 R HA 0.506 4.846 4.340 0.000 0.000 0.288 109 R C -1.877 174.308 176.300 -0.191 0.000 1.194 109 R CA -0.425 55.570 56.100 -0.175 0.000 1.006 109 R CB 1.876 32.145 30.300 -0.052 0.000 1.229 109 R HN 0.545 nan 8.270 nan 0.000 0.412 110 V N 5.291 125.047 119.914 -0.263 0.000 2.508 110 V HA 0.048 4.168 4.120 0.000 0.000 0.281 110 V C 1.036 177.035 176.094 -0.159 0.000 1.041 110 V CA 0.110 62.264 62.300 -0.244 0.000 1.016 110 V CB 1.282 32.869 31.823 -0.393 0.000 0.984 110 V HN 0.742 nan 8.190 nan 0.000 0.478 111 V N 3.843 123.690 119.914 -0.112 0.000 2.672 111 V HA 0.463 4.584 4.120 0.000 0.000 0.242 111 V C 0.900 176.924 176.094 -0.116 0.000 1.059 111 V CA 1.580 63.809 62.300 -0.119 0.000 1.081 111 V CB 0.581 32.305 31.823 -0.166 0.000 0.752 111 V HN 1.022 nan 8.190 nan 0.000 0.472 112 S N -1.260 114.372 115.700 -0.113 0.000 2.566 112 S HA 0.810 5.280 4.470 0.000 0.000 0.273 112 S C -0.276 174.318 174.600 -0.010 0.000 1.157 112 S CA 0.210 58.376 58.200 -0.056 0.000 0.938 112 S CB 1.476 64.626 63.200 -0.084 0.000 1.087 112 S HN 0.908 nan 8.310 nan 0.000 0.474 113 T N 0.409 114.968 114.554 0.008 0.000 2.885 113 T HA 0.717 5.067 4.350 0.000 0.000 0.322 113 T C 0.052 174.615 174.700 -0.228 0.000 1.387 113 T CA -0.572 61.506 62.100 -0.037 0.000 1.041 113 T CB 0.841 69.623 68.868 -0.144 0.000 1.287 113 T HN 0.316 nan 8.240 nan 0.000 0.491 114 N N -0.402 118.243 118.700 -0.091 0.000 2.227 114 N HA 0.305 5.045 4.740 0.000 0.000 0.196 114 N C -0.547 174.966 175.510 0.005 0.000 1.142 114 N CA 0.090 53.044 53.050 -0.160 0.000 0.887 114 N CB -0.201 38.186 38.487 -0.166 0.000 1.022 114 N HN 0.749 nan 8.380 nan 0.000 0.500 119 A N 4.427 127.195 122.820 -0.085 0.000 2.586 119 A HA 0.696 5.016 4.320 0.000 0.000 0.291 119 A C -1.653 175.794 177.584 -0.228 0.000 1.062 119 A CA -0.619 51.287 52.037 -0.218 0.000 0.666 119 A CB 1.864 20.378 19.000 -0.810 0.000 1.281 119 A HN 0.598 nan 8.150 nan 0.000 0.421 120 M N 1.102 120.616 119.600 -0.143 0.000 2.274 120 M HA 0.618 5.098 4.480 0.000 0.000 0.272 120 M C -1.865 174.399 176.300 -0.061 0.000 1.053 120 M CA -0.329 54.887 55.300 -0.140 0.000 0.978 120 M CB 1.673 34.156 32.600 -0.195 0.000 1.836 120 M HN 1.625 nan 8.290 nan 0.000 0.484 121 V N 3.525 123.433 119.914 -0.010 0.000 2.588 121 V HA 0.672 4.792 4.120 0.000 0.000 0.304 121 V C -1.866 174.205 176.094 -0.039 0.000 1.042 121 V CA -0.756 61.506 62.300 -0.063 0.000 0.877 121 V CB 2.023 33.806 31.823 -0.066 0.000 0.996 121 V HN 0.829 nan 8.190 nan 0.000 0.425 122 F N 4.987 124.791 119.950 -0.243 0.000 2.410 122 F HA 0.795 5.322 4.527 0.000 0.000 0.348 122 F C -0.781 174.783 175.800 -0.393 0.000 1.106 122 F CA -0.512 57.417 58.000 -0.117 0.000 1.163 122 F CB 0.849 39.831 39.000 -0.031 0.000 1.129 122 F HN 0.412 nan 8.300 nan 0.000 0.516 123 F N 5.744 125.321 119.950 -0.622 0.000 2.477 123 F HA 0.430 4.957 4.527 0.000 0.000 0.335 123 F C -0.335 175.008 175.800 -0.763 0.000 1.130 123 F CA -0.811 56.859 58.000 -0.550 0.000 0.948 123 F CB 1.798 40.618 39.000 -0.300 0.000 1.154 123 F HN 0.330 nan 8.300 nan 0.000 0.439 124 K N 2.404 122.494 120.400 -0.517 0.000 2.318 124 K HA 0.943 5.263 4.320 0.000 0.000 0.249 124 K C -1.612 174.688 176.600 -0.499 0.000 0.942 124 K CA -0.789 55.282 56.287 -0.360 0.000 0.808 124 K CB 2.032 34.443 32.500 -0.149 0.000 1.189 124 K HN 0.745 nan 8.250 nan 0.000 0.428 125 A N 2.487 125.172 122.820 -0.225 0.000 2.513 125 A HA 0.465 4.785 4.320 0.000 0.000 0.296 125 A C -1.690 175.966 177.584 0.121 0.000 1.052 125 A CA -0.682 51.288 52.037 -0.111 0.000 0.714 125 A CB 1.611 20.579 19.000 -0.052 0.000 1.279 125 A HN 0.353 nan 8.150 nan 0.000 0.397 126 V N 2.726 122.722 119.914 0.137 0.000 2.334 126 V HA 0.692 4.812 4.120 0.000 0.000 0.281 126 V C 0.127 176.328 176.094 0.179 0.000 1.016 126 V CA -0.064 62.331 62.300 0.159 0.000 0.832 126 V CB 1.129 33.010 31.823 0.097 0.000 0.999 126 V HN 1.157 nan 8.190 nan 0.000 0.439 127 S N 2.774 118.614 115.700 0.233 0.000 2.594 127 S HA 0.640 5.110 4.470 0.000 0.000 0.296 127 S C 0.109 174.821 174.600 0.186 0.000 1.124 127 S CA 0.260 58.569 58.200 0.182 0.000 1.011 127 S CB 1.793 65.075 63.200 0.137 0.000 1.016 127 S HN 1.845 nan 8.310 nan 0.000 0.485 128 Q N 1.625 121.500 119.800 0.125 0.000 2.475 128 Q HA -0.285 4.055 4.340 0.000 0.000 0.280 128 Q C 0.445 176.498 176.000 0.090 0.000 1.234 128 Q CA 1.756 57.620 55.803 0.102 0.000 0.873 128 Q CB -3.125 25.677 28.738 0.108 0.000 1.256 128 Q HN 1.756 nan 8.270 nan 0.000 0.475 129 N N -4.479 114.270 118.700 0.081 0.000 2.741 129 N HA -0.123 4.617 4.740 0.000 0.000 0.250 129 N C 0.168 175.697 175.510 0.033 0.000 1.115 129 N CA 1.494 54.575 53.050 0.052 0.000 0.724 129 N CB -1.466 37.042 38.487 0.035 0.000 1.090 129 N HN 1.788 nan 8.380 nan 0.000 0.558 130 R N 0.394 120.928 120.500 0.055 0.000 2.393 130 R HA 0.722 5.062 4.340 0.000 0.000 0.315 130 R C -0.040 176.202 176.300 -0.098 0.000 0.952 130 R CA 0.136 56.197 56.100 -0.064 0.000 0.842 130 R CB 0.210 30.460 30.300 -0.084 0.000 1.163 130 R HN 0.423 nan 8.270 nan 0.000 0.450 131 E N 2.318 122.426 120.200 -0.154 0.000 1.932 131 E HA 0.476 4.826 4.350 0.000 0.000 0.275 131 E C -1.005 175.526 176.600 -0.115 0.000 1.159 131 E CA -0.385 55.976 56.400 -0.066 0.000 0.905 131 E CB -0.203 29.476 29.700 -0.036 0.000 1.059 131 E HN 0.608 nan 8.360 nan 0.000 0.400 132 Y N 0.902 121.246 120.300 0.073 0.000 2.376 132 Y HA 0.664 5.214 4.550 0.000 0.000 0.325 132 Y C 0.145 176.116 175.900 0.118 0.000 1.199 132 Y CA -0.689 57.453 58.100 0.069 0.000 1.206 132 Y CB 1.378 39.840 38.460 0.003 0.000 1.229 132 Y HN 0.712 nan 8.280 nan 0.000 0.480 133 F N -0.380 119.587 119.950 0.028 0.000 2.713 133 F HA 0.943 5.470 4.527 0.000 0.000 0.311 133 F C -1.630 174.105 175.800 -0.109 0.000 1.141 133 F CA -1.497 56.418 58.000 -0.141 0.000 0.939 133 F CB 1.035 39.919 39.000 -0.192 0.000 1.325 133 F HN 0.595 nan 8.300 nan 0.000 0.453 134 A N 2.041 124.712 122.820 -0.250 0.000 2.608 134 A HA 0.784 5.104 4.320 0.000 0.000 0.292 134 A C -2.198 175.410 177.584 0.040 0.000 1.066 134 A CA -0.765 51.137 52.037 -0.225 0.000 0.676 134 A CB 1.469 20.363 19.000 -0.177 0.000 1.277 134 A HN 0.824 nan 8.150 nan 0.000 0.413 135 I N 1.259 121.911 120.570 0.137 0.000 2.569 135 I HA 0.660 4.830 4.170 0.000 0.000 0.296 135 I C 0.018 176.292 176.117 0.262 0.000 1.028 135 I CA -0.414 61.086 61.300 0.334 0.000 1.082 135 I CB 1.258 39.571 38.000 0.521 0.000 1.264 135 I HN 0.794 nan 8.210 nan 0.000 0.429 136 T N 1.537 116.151 114.554 0.100 0.000 2.840 136 T HA 0.426 4.777 4.350 0.000 0.000 0.287 136 T C -0.448 173.912 174.700 -0.568 0.000 0.991 136 T CA -0.686 61.237 62.100 -0.295 0.000 0.964 136 T CB 1.589 70.141 68.868 -0.527 0.000 0.954 136 T HN 0.394 nan 8.240 nan 0.000 0.438 137 L N 5.551 126.241 121.223 -0.889 0.000 2.385 137 L HA 0.470 4.811 4.340 0.000 0.000 0.285 137 L C -1.068 175.541 176.870 -0.436 0.000 1.125 137 L CA -0.658 53.696 54.840 -0.811 0.000 0.890 137 L CB -1.957 39.355 42.059 -1.244 0.000 1.251 137 L HN 0.829 nan 8.230 nan 0.000 0.445 138 Y N 2.613 122.777 120.300 -0.227 0.000 2.359 138 Y HA 0.620 5.170 4.550 0.000 0.000 0.330 138 Y C 1.076 177.051 175.900 0.125 0.000 1.143 138 Y CA 0.174 58.220 58.100 -0.090 0.000 1.318 138 Y CB 1.470 39.653 38.460 -0.461 0.000 1.234 138 Y HN 0.710 nan 8.280 nan 0.000 0.522 139 G N 2.465 111.611 108.800 0.578 0.000 2.591 139 G HA2 0.437 4.397 3.960 0.000 0.000 0.306 139 G HA3 0.437 4.397 3.960 0.000 0.000 0.306 139 G C 0.127 175.334 174.900 0.513 0.000 1.334 139 G CA -0.806 44.596 45.100 0.504 0.000 0.981 139 G HN 0.560 nan 8.290 nan 0.000 0.491 140 R N 0.029 120.693 120.500 0.273 0.000 2.075 140 R HA 0.050 4.390 4.340 0.000 0.000 0.232 140 R C 1.975 178.385 176.300 0.183 0.000 1.126 140 R CA 1.795 57.882 56.100 -0.023 0.000 0.963 140 R CB -0.237 29.958 30.300 -0.175 0.000 0.858 140 R HN 0.686 nan 8.270 nan 0.000 0.435 141 T N -2.472 112.167 114.554 0.141 0.000 2.897 141 T HA 0.251 4.601 4.350 0.000 0.000 0.278 141 T C 0.726 175.376 174.700 -0.084 0.000 0.981 141 T CA -0.785 61.330 62.100 0.024 0.000 0.973 141 T CB 1.388 70.248 68.868 -0.014 0.000 1.092 141 T HN 0.019 nan 8.240 nan 0.000 0.543 142 K N 0.320 120.500 120.400 -0.367 0.000 2.288 142 K HA 0.141 4.461 4.320 0.000 0.000 0.201 142 K C 1.335 177.873 176.600 -0.105 0.000 1.048 142 K CA 1.193 57.253 56.287 -0.379 0.000 0.956 142 K CB -0.189 32.039 32.500 -0.453 0.000 0.746 142 K HN 0.846 nan 8.250 nan 0.000 0.461 148 L N 1.462 122.746 121.223 0.103 0.000 2.005 148 L HA 0.168 4.508 4.340 0.000 0.000 0.207 148 L C 3.392 180.361 176.870 0.166 0.000 1.072 148 L CA 3.165 58.075 54.840 0.116 0.000 0.744 148 L CB -1.412 40.707 42.059 0.100 0.000 0.895 148 L HN 0.926 nan 8.230 nan 0.000 0.433 149 K N -0.150 120.353 120.400 0.171 0.000 2.097 149 K HA -0.171 4.149 4.320 0.000 0.000 0.206 149 K C 2.227 178.995 176.600 0.279 0.000 1.049 149 K CA 1.998 58.455 56.287 0.282 0.000 0.933 149 K CB -1.371 31.180 32.500 0.084 0.000 0.717 149 K HN 0.718 nan 8.250 nan 0.000 0.442 150 E N 0.349 120.638 120.200 0.149 0.000 2.072 150 E HA -0.167 4.183 4.350 0.000 0.000 0.191 150 E C 2.219 178.913 176.600 0.157 0.000 0.985 150 E CA 1.694 58.166 56.400 0.121 0.000 0.801 150 E CB -1.719 28.022 29.700 0.069 0.000 0.750 150 E HN 0.892 nan 8.360 nan 0.000 0.452 151 N N -0.598 118.205 118.700 0.172 0.000 2.309 151 N HA 0.021 4.761 4.740 0.000 0.000 0.182 151 N C 1.819 177.481 175.510 0.253 0.000 1.018 151 N CA 1.177 54.333 53.050 0.176 0.000 0.876 151 N CB -0.610 37.964 38.487 0.144 0.000 0.972 151 N HN 0.572 nan 8.380 nan 0.000 0.434 152 F N 1.124 121.162 119.950 0.146 0.000 2.206 152 F HA 0.021 4.548 4.527 0.000 0.000 0.298 152 F C 2.787 178.720 175.800 0.222 0.000 1.090 152 F CA 1.453 59.560 58.000 0.178 0.000 1.323 152 F CB -0.033 39.068 39.000 0.168 0.000 1.028 152 F HN 0.294 nan 8.300 nan 0.000 0.492 153 I N 0.680 121.321 120.570 0.118 0.000 2.394 153 I HA -0.161 4.009 4.170 0.000 0.000 0.251 153 I C 2.491 178.601 176.117 -0.012 0.000 1.136 153 I CA 2.357 63.660 61.300 0.006 0.000 1.425 153 I CB -2.272 35.802 38.000 0.123 0.000 1.079 153 I HN 0.347 nan 8.210 nan 0.000 0.425 154 R N -0.350 120.187 120.500 0.062 0.000 2.090 154 R HA -0.069 4.271 4.340 0.000 0.000 0.228 154 R C 2.213 178.557 176.300 0.073 0.000 1.110 154 R CA 1.476 57.614 56.100 0.065 0.000 0.973 154 R CB -1.680 28.678 30.300 0.096 0.000 0.869 154 R HN 0.846 nan 8.270 nan 0.000 0.440 155 F N 1.566 121.492 119.950 -0.040 0.000 2.206 155 F HA 0.076 4.603 4.527 0.000 0.000 0.298 155 F C 2.904 178.660 175.800 -0.073 0.000 1.090 155 F CA 1.382 59.363 58.000 -0.032 0.000 1.323 155 F CB -0.364 38.654 39.000 0.030 0.000 1.028 155 F HN 0.363 nan 8.300 nan 0.000 0.492 156 S N 0.735 116.327 115.700 -0.179 0.000 2.356 156 S HA -0.192 4.278 4.470 0.000 0.000 0.223 156 S C 2.189 176.684 174.600 -0.174 0.000 1.032 156 S CA 2.317 60.368 58.200 -0.248 0.000 1.005 156 S CB -1.091 61.872 63.200 -0.395 0.000 0.867 156 S HN 0.395 nan 8.310 nan 0.000 0.449 157 K N 0.600 120.920 120.400 -0.133 0.000 2.147 157 K HA 0.200 4.520 4.320 0.000 0.000 0.205 157 K C 2.554 179.088 176.600 -0.110 0.000 1.049 157 K CA 1.987 58.221 56.287 -0.088 0.000 0.936 157 K CB -1.838 30.631 32.500 -0.052 0.000 0.722 157 K HN 0.801 nan 8.250 nan 0.000 0.446 158 S N 0.249 115.847 115.700 -0.169 0.000 2.399 158 S HA 0.272 4.742 4.470 0.000 0.000 0.231 158 S C 2.263 176.716 174.600 -0.246 0.000 1.022 158 S CA 1.846 59.923 58.200 -0.206 0.000 0.983 158 S CB -0.643 62.398 63.200 -0.265 0.000 0.803 158 S HN 1.165 nan 8.310 nan 0.000 0.480 159 L N -0.168 120.890 121.223 -0.276 0.000 2.629 159 L HA 0.623 4.963 4.340 0.000 0.000 0.230 159 L C 1.616 178.451 176.870 -0.059 0.000 1.151 159 L CA 0.618 55.337 54.840 -0.201 0.000 0.924 159 L CB -1.564 40.406 42.059 -0.148 0.000 1.137 159 L HN 1.259 nan 8.230 nan 0.000 0.457 160 G N -0.080 108.690 108.800 -0.051 0.000 2.204 160 G HA2 -0.132 3.829 3.960 0.000 0.000 0.244 160 G HA3 -0.132 3.829 3.960 0.000 0.000 0.244 160 G C -0.129 174.797 174.900 0.043 0.000 1.062 160 G CA 0.264 45.360 45.100 -0.007 0.000 0.798 160 G HN 0.674 nan 8.290 nan 0.000 0.496 161 L N 0.642 121.879 121.223 0.024 0.000 2.316 161 L HA 0.399 4.739 4.340 0.000 0.000 0.280 161 L C -1.771 175.083 176.870 -0.026 0.000 1.006 161 L CA -2.213 52.632 54.840 0.009 0.000 0.836 161 L CB 1.720 43.773 42.059 -0.010 0.000 1.221 161 L HN -0.081 nan 8.230 nan 0.000 0.418 162 P HA 0.062 nan 4.420 nan 0.000 0.271 162 P C 0.867 178.159 177.300 -0.013 0.000 1.238 162 P CA 0.006 63.098 63.100 -0.014 0.000 0.794 162 P CB 0.658 32.354 31.700 -0.007 0.000 0.959 163 E N 0.567 120.769 120.200 0.003 0.000 2.338 163 E HA -0.233 4.118 4.350 0.000 0.000 0.197 163 E C 1.687 178.306 176.600 0.032 0.000 1.007 163 E CA 1.323 57.740 56.400 0.027 0.000 0.849 163 E CB -1.175 28.548 29.700 0.039 0.000 0.774 163 E HN 0.436 nan 8.360 nan 0.000 0.506 164 N N 0.173 118.883 118.700 0.016 0.000 2.166 164 N HA -0.139 4.601 4.740 0.000 0.000 0.186 164 N C 1.776 177.289 175.510 0.004 0.000 1.019 164 N CA 2.055 55.114 53.050 0.014 0.000 0.856 164 N CB -0.601 37.891 38.487 0.007 0.000 0.993 164 N HN 0.740 nan 8.380 nan 0.000 0.426 165 H N -0.973 118.087 119.070 -0.015 0.000 2.548 165 H HA 0.364 4.920 4.556 0.000 0.000 0.265 165 H C 0.841 176.136 175.328 -0.055 0.000 0.969 165 H CA 0.061 56.084 56.048 -0.042 0.000 1.155 165 H CB -0.394 29.328 29.762 -0.067 0.000 1.394 165 H HN 0.159 nan 8.280 nan 0.000 0.570 166 I N 1.993 122.545 120.570 -0.030 0.000 2.304 166 I HA 0.361 4.531 4.170 0.000 0.000 0.291 166 I C -0.627 175.497 176.117 0.011 0.000 1.018 166 I CA -0.551 60.721 61.300 -0.046 0.000 1.260 166 I CB 1.812 39.796 38.000 -0.027 0.000 1.390 166 I HN 0.113 nan 8.210 nan 0.000 0.475 167 V N 6.670 126.544 119.914 -0.068 0.000 2.732 167 V HA 0.431 4.551 4.120 0.000 0.000 0.310 167 V C -0.628 175.363 176.094 -0.172 0.000 1.053 167 V CA -0.634 61.660 62.300 -0.011 0.000 0.957 167 V CB 1.950 33.765 31.823 -0.013 0.000 1.018 167 V HN 0.396 nan 8.190 nan 0.000 0.452 168 F N 3.701 123.697 119.950 0.077 0.000 2.676 168 F HA 0.451 4.978 4.527 0.000 0.000 0.371 168 F C -1.979 173.849 175.800 0.046 0.000 1.141 168 F CA -1.804 56.240 58.000 0.073 0.000 1.133 168 F CB 1.460 40.506 39.000 0.077 0.000 1.376 168 F HN 0.349 nan 8.300 nan 0.000 0.491 169 P HA 0.217 nan 4.420 nan 0.000 0.269 169 P C -0.262 177.100 177.300 0.104 0.000 1.209 169 P CA -0.135 63.026 63.100 0.101 0.000 0.776 169 P CB 1.014 32.755 31.700 0.068 0.000 0.876 170 V N 3.899 123.859 119.914 0.076 0.000 2.488 170 V HA 0.274 4.394 4.120 0.000 0.000 0.277 170 V C -1.870 174.245 176.094 0.034 0.000 1.046 170 V CA -2.078 60.253 62.300 0.052 0.000 0.986 170 V CB -0.584 31.261 31.823 0.036 0.000 0.989 170 V HN 0.384 nan 8.190 nan 0.000 0.475 171 P HA 0.573 nan 4.420 nan 0.000 0.270 171 P C -0.138 177.147 177.300 -0.025 0.000 1.227 171 P CA 1.014 64.108 63.100 -0.009 0.000 0.788 171 P CB 0.582 32.254 31.700 -0.047 0.000 0.926 172 I N -0.526 120.024 120.570 -0.033 0.000 3.181 172 I HA 0.392 4.562 4.170 0.000 0.000 0.311 172 I C 0.063 176.142 176.117 -0.063 0.000 1.287 172 I CA -0.582 60.676 61.300 -0.070 0.000 0.958 172 I CB 1.572 39.513 38.000 -0.100 0.000 1.294 172 I HN 0.227 nan 8.210 nan 0.000 0.467 173 D N -0.248 120.093 120.400 -0.099 0.000 2.449 173 D HA 0.295 4.935 4.640 0.000 0.000 0.210 173 D C 0.024 176.287 176.300 -0.062 0.000 1.094 173 D CA 0.580 54.541 54.000 -0.065 0.000 0.846 173 D CB 0.574 41.334 40.800 -0.068 0.000 1.003 173 D HN 0.638 nan 8.370 nan 0.000 0.504 174 Q N -0.413 119.303 119.800 -0.140 0.000 2.314 174 Q HA 0.323 4.663 4.340 0.000 0.000 0.257 174 Q C 0.447 176.465 176.000 0.029 0.000 0.975 174 Q CA -0.064 55.670 55.803 -0.115 0.000 0.933 174 Q CB 1.028 29.513 28.738 -0.421 0.000 1.195 174 Q HN 0.114 nan 8.270 nan 0.000 0.426 175 c N 1.729 120.371 118.600 0.071 0.000 4.473 175 c HA -0.188 4.382 4.570 0.000 0.000 0.272 175 c C 0.814 174.947 174.090 0.072 0.000 1.434 175 c CA 0.967 57.350 56.329 0.089 0.000 1.761 175 c CB -2.568 40.001 42.510 0.099 0.000 1.564 175 c HN 0.926 nan 8.230 nan 0.000 0.725 176 I N -2.738 117.884 120.570 0.086 0.000 3.283 176 I HA 0.530 4.700 4.170 0.000 0.000 0.342 176 I C -0.305 175.894 176.117 0.138 0.000 1.510 176 I CA 0.027 61.388 61.300 0.101 0.000 1.006 176 I CB -0.023 38.074 38.000 0.161 0.000 1.596 176 I HN 0.091 nan 8.210 nan 0.000 0.509 177 D N 0.000 120.456 120.400 0.094 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.055 54.000 0.091 0.000 0.868 177 D CB 0.000 40.851 40.800 0.086 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683