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 3cmp_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE XXXPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK AVSQNREYFK ITLYGRTKEL TSEXXXNFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG 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 0.000 174.602 174.600 0.004 0.000 1.055 5 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 5 S CB 0.000 63.201 63.200 0.001 0.000 0.593 6 D N 2.395 122.795 120.400 -0.001 0.000 2.388 6 D HA 0.765 5.405 4.640 0.000 0.000 0.254 6 D C -0.161 176.116 176.300 -0.037 0.000 1.111 6 D CA -0.376 53.612 54.000 -0.019 0.000 0.993 6 D CB 0.628 41.421 40.800 -0.012 0.000 1.118 6 D HN 0.595 nan 8.370 nan 0.000 0.502 7 L N 0.234 121.416 121.223 -0.070 0.000 2.317 7 L HA 0.460 4.800 4.340 0.000 0.000 0.281 7 L C 0.181 177.023 176.870 -0.047 0.000 1.024 7 L CA -0.680 54.096 54.840 -0.106 0.000 0.810 7 L CB 1.836 43.766 42.059 -0.216 0.000 1.240 7 L HN 0.514 nan 8.230 nan 0.000 0.427 8 I N 3.835 124.392 120.570 -0.022 0.000 2.648 8 I HA 0.076 4.246 4.170 0.000 0.000 0.284 8 I C -1.823 174.362 176.117 0.114 0.000 1.153 8 I CA -1.459 59.874 61.300 0.055 0.000 1.426 8 I CB 0.518 38.575 38.000 0.094 0.000 1.381 8 I HN 0.306 nan 8.210 nan 0.000 0.571 9 P HA 0.072 nan 4.420 nan 0.000 0.268 9 P C -0.655 176.682 177.300 0.061 0.000 1.205 9 P CA -0.290 62.837 63.100 0.047 0.000 0.771 9 P CB 0.548 32.245 31.700 -0.005 0.000 0.858 10 A N 5.028 127.863 122.820 0.024 0.000 2.440 10 A HA 0.439 4.759 4.320 0.000 0.000 0.251 10 A C -1.802 175.626 177.584 -0.260 0.000 1.089 10 A CA -0.928 51.015 52.037 -0.156 0.000 0.779 10 A CB -0.950 18.055 19.000 0.008 0.000 1.022 10 A HN 0.440 nan 8.150 nan 0.000 0.492 11 P HA 0.398 nan 4.420 nan 0.000 0.277 11 P C -2.708 174.424 177.300 -0.279 0.000 1.240 11 P CA -1.362 61.523 63.100 -0.359 0.000 0.798 11 P CB -0.227 31.177 31.700 -0.492 0.000 0.979 12 P HA 0.003 nan 4.420 nan 0.000 0.267 12 P C 1.298 178.471 177.300 -0.211 0.000 1.200 12 P CA -0.157 62.844 63.100 -0.166 0.000 0.772 12 P CB 0.259 31.881 31.700 -0.130 0.000 0.855 13 L N 0.798 121.923 121.223 -0.163 0.000 2.265 13 L HA -0.137 4.203 4.340 0.000 0.000 0.215 13 L C 2.789 179.558 176.870 -0.169 0.000 1.117 13 L CA 2.236 56.970 54.840 -0.178 0.000 0.782 13 L CB -2.466 39.535 42.059 -0.097 0.000 0.914 13 L HN 0.740 nan 8.230 nan 0.000 0.441 14 S N -0.652 114.967 115.700 -0.134 0.000 2.399 14 S HA -0.240 4.230 4.470 0.000 0.000 0.231 14 S C 2.309 176.833 174.600 -0.126 0.000 1.022 14 S CA 1.823 59.956 58.200 -0.111 0.000 0.983 14 S CB -0.422 62.725 63.200 -0.088 0.000 0.803 14 S HN 0.378 nan 8.310 nan 0.000 0.480 15 K N 0.516 120.815 120.400 -0.169 0.000 2.432 15 K HA 0.226 4.546 4.320 0.000 0.000 0.196 15 K C 0.089 176.568 176.600 -0.201 0.000 1.038 15 K CA 0.525 56.703 56.287 -0.182 0.000 0.986 15 K CB -0.359 32.006 32.500 -0.226 0.000 0.782 15 K HN 0.354 nan 8.250 nan 0.000 0.485 16 V N 3.409 123.174 119.914 -0.249 0.000 2.328 16 V HA 0.365 4.485 4.120 0.000 0.000 0.278 16 V C -2.444 173.587 176.094 -0.106 0.000 1.021 16 V CA -2.358 59.810 62.300 -0.220 0.000 0.838 16 V CB 1.098 32.587 31.823 -0.558 0.000 0.999 16 V HN 0.263 nan 8.190 nan 0.000 0.447 17 P HA 0.255 nan 4.420 nan 0.000 0.272 17 P C -0.801 176.452 177.300 -0.079 0.000 1.230 17 P CA -0.421 62.652 63.100 -0.044 0.000 0.788 17 P CB 0.687 32.370 31.700 -0.029 0.000 0.949 18 L N 1.541 122.715 121.223 -0.083 0.000 2.329 18 L HA 0.423 4.763 4.340 0.000 0.000 0.279 18 L C -0.316 176.507 176.870 -0.078 0.000 1.014 18 L CA -1.016 53.761 54.840 -0.105 0.000 0.814 18 L CB 1.397 43.390 42.059 -0.110 0.000 1.257 18 L HN 0.200 nan 8.230 nan 0.000 0.424 19 Q N 3.094 122.843 119.800 -0.086 0.000 2.247 19 Q HA 0.029 4.369 4.340 0.000 0.000 0.288 19 Q C -0.582 175.452 176.000 0.058 0.000 1.079 19 Q CA 0.889 56.690 55.803 -0.004 0.000 0.932 19 Q CB 0.258 29.032 28.738 0.061 0.000 1.133 19 Q HN 0.698 nan 8.270 nan 0.000 0.377 20 Q N 4.306 124.142 119.800 0.059 0.000 2.293 20 Q HA 0.094 4.434 4.340 0.000 0.000 0.263 20 Q C -0.667 175.404 176.000 0.118 0.000 1.002 20 Q CA 0.035 55.878 55.803 0.067 0.000 0.910 20 Q CB 0.391 29.156 28.738 0.044 0.000 1.185 20 Q HN 0.833 nan 8.270 nan 0.000 0.401 21 N N 3.694 122.464 118.700 0.116 0.000 2.648 21 N HA -0.256 4.485 4.740 0.000 0.000 0.265 21 N C -1.624 174.012 175.510 0.210 0.000 1.100 21 N CA 0.449 53.577 53.050 0.131 0.000 0.715 21 N CB -1.122 37.419 38.487 0.091 0.000 0.881 21 N HN 0.629 nan 8.380 nan 0.000 0.548 22 F N 1.816 121.820 119.950 0.089 0.000 2.504 22 F HA 0.229 4.756 4.527 0.000 0.000 0.369 22 F C 0.655 176.558 175.800 0.172 0.000 1.082 22 F CA -0.106 57.990 58.000 0.160 0.000 1.216 22 F CB 0.576 39.611 39.000 0.058 0.000 1.108 22 F HN 0.185 nan 8.300 nan 0.000 0.554 23 Q N 6.362 125.878 119.800 -0.473 0.000 2.368 23 Q HA 0.085 4.426 4.340 0.000 0.000 0.256 23 Q C 0.546 176.156 176.000 -0.650 0.000 0.980 23 Q CA -0.380 55.118 55.803 -0.508 0.000 0.887 23 Q CB 1.272 29.615 28.738 -0.658 0.000 1.221 23 Q HN 0.800 nan 8.270 nan 0.000 0.458 24 D N 2.498 122.746 120.400 -0.253 0.000 2.149 24 D HA -0.186 4.454 4.640 0.000 0.000 0.201 24 D C 0.978 177.394 176.300 0.193 0.000 0.972 24 D CA 1.101 55.187 54.000 0.142 0.000 0.835 24 D CB -0.002 41.013 40.800 0.359 0.000 0.966 24 D HN 0.435 nan 8.370 nan 0.000 0.476 25 N N 1.030 119.748 118.700 0.031 0.000 2.188 25 N HA -0.203 4.537 4.740 0.000 0.000 0.184 25 N C 1.722 177.238 175.510 0.009 0.000 1.018 25 N CA 1.087 54.150 53.050 0.022 0.000 0.858 25 N CB -0.725 37.746 38.487 -0.027 0.000 0.989 25 N HN 0.352 nan 8.380 nan 0.000 0.426 26 Q N -0.814 118.920 119.800 -0.111 0.000 2.172 26 Q HA 0.020 4.360 4.340 0.000 0.000 0.200 26 Q C 1.479 177.565 176.000 0.143 0.000 0.964 26 Q CA 0.696 56.408 55.803 -0.152 0.000 0.855 26 Q CB -0.188 28.197 28.738 -0.589 0.000 0.918 26 Q HN 0.417 nan 8.270 nan 0.000 0.444 27 F N 2.002 122.052 119.950 0.167 0.000 2.407 27 F HA -0.058 4.469 4.527 0.000 0.000 0.299 27 F C 1.329 177.450 175.800 0.535 0.000 1.097 27 F CA 0.621 58.935 58.000 0.522 0.000 1.422 27 F CB -0.066 39.236 39.000 0.503 0.000 1.067 27 F HN -0.023 nan 8.300 nan 0.000 0.539 28 Q N 1.346 121.414 119.800 0.446 0.000 2.300 28 Q HA 0.474 4.814 4.340 0.000 0.000 0.280 28 Q C 0.456 176.518 176.000 0.102 0.000 1.033 28 Q CA 0.400 56.416 55.803 0.355 0.000 0.903 28 Q CB -0.186 28.699 28.738 0.246 0.000 1.195 28 Q HN 0.783 nan 8.270 nan 0.000 0.386 29 G N -0.519 108.316 108.800 0.058 0.000 2.332 29 G HA2 0.379 4.339 3.960 0.000 0.000 0.265 29 G HA3 0.379 4.339 3.960 0.000 0.000 0.265 29 G C -1.173 173.620 174.900 -0.178 0.000 1.329 29 G CA -0.030 44.992 45.100 -0.130 0.000 0.949 29 G HN 1.054 nan 8.290 nan 0.000 0.476 30 K N -0.489 119.697 120.400 -0.358 0.000 2.274 30 K HA 0.688 5.008 4.320 0.000 0.000 0.262 30 K C -1.522 174.734 176.600 -0.574 0.000 0.961 30 K CA -0.584 55.499 56.287 -0.339 0.000 0.833 30 K CB 0.814 33.127 32.500 -0.312 0.000 1.102 30 K HN 0.579 nan 8.250 nan 0.000 0.436 31 W N 2.417 123.525 121.300 -0.319 0.000 2.689 31 W HA 0.526 5.186 4.660 0.000 0.000 0.340 31 W C -0.623 175.692 176.519 -0.341 0.000 1.060 31 W CA -0.865 56.315 57.345 -0.275 0.000 1.218 31 W CB 1.102 30.470 29.460 -0.153 0.000 1.410 31 W HN 0.573 nan 8.180 nan 0.000 0.528 32 Y N 1.411 121.846 120.300 0.225 0.000 2.328 32 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 32 Y C 0.879 176.870 175.900 0.152 0.000 1.008 32 Y CA -1.226 56.960 58.100 0.142 0.000 1.129 32 Y CB 0.477 38.988 38.460 0.085 0.000 1.185 32 Y HN 0.348 nan 8.280 nan 0.000 0.476 33 V N 4.524 124.588 119.914 0.250 0.000 2.266 33 V HA 0.284 4.404 4.120 0.000 0.000 0.240 33 V C 0.957 177.136 176.094 0.142 0.000 1.225 33 V CA 0.955 63.353 62.300 0.164 0.000 1.237 33 V CB -0.928 30.970 31.823 0.125 0.000 1.343 33 V HN 0.952 nan 8.190 nan 0.000 0.496 34 V N 3.779 123.766 119.914 0.122 0.000 2.871 34 V HA 0.500 4.620 4.120 0.000 0.000 0.256 34 V C 1.140 177.262 176.094 0.046 0.000 1.082 34 V CA 1.606 63.956 62.300 0.084 0.000 1.105 34 V CB -0.243 31.626 31.823 0.076 0.000 0.713 34 V HN 0.907 nan 8.190 nan 0.000 0.473 35 G N -0.822 107.959 108.800 -0.031 0.000 2.563 35 G HA2 0.663 4.623 3.960 0.000 0.000 0.302 35 G HA3 0.663 4.623 3.960 0.000 0.000 0.302 35 G C -1.481 173.509 174.900 0.149 0.000 1.301 35 G CA -0.652 44.441 45.100 -0.011 0.000 0.965 35 G HN 0.266 nan 8.290 nan 0.000 0.480 36 L N 1.064 122.500 121.223 0.355 0.000 2.620 36 L HA 0.609 4.949 4.340 0.000 0.000 0.261 36 L C -0.366 176.687 176.870 0.304 0.000 0.978 36 L CA -0.578 54.428 54.840 0.278 0.000 0.897 36 L CB 1.845 44.004 42.059 0.167 0.000 1.207 36 L HN 0.772 nan 8.230 nan 0.000 0.425 37 A N 2.579 125.593 122.820 0.324 0.000 2.375 37 A HA 0.979 5.300 4.320 0.000 0.000 0.295 37 A C -0.353 177.299 177.584 0.113 0.000 1.066 37 A CA -0.064 52.100 52.037 0.211 0.000 0.722 37 A CB 1.747 20.861 19.000 0.191 0.000 1.206 37 A HN 0.703 nan 8.150 nan 0.000 0.435 38 G N 0.936 109.700 108.800 -0.059 0.000 2.576 38 G HA2 0.433 4.393 3.960 0.000 0.000 0.290 38 G HA3 0.433 4.393 3.960 0.000 0.000 0.290 38 G C 0.171 174.721 174.900 -0.585 0.000 1.442 38 G CA 0.010 44.878 45.100 -0.386 0.000 0.792 38 G HN 0.809 nan 8.290 nan 0.000 0.491 39 N N -0.662 117.483 118.700 -0.925 0.000 2.381 39 N HA 0.024 4.764 4.740 0.000 0.000 0.182 39 N C 1.573 176.763 175.510 -0.535 0.000 1.025 39 N CA 1.576 54.194 53.050 -0.719 0.000 0.888 39 N CB -0.004 38.149 38.487 -0.557 0.000 0.965 39 N HN 0.669 nan 8.380 nan 0.000 0.438 40 A N 0.028 122.663 122.820 -0.308 0.000 2.348 40 A HA 0.330 4.650 4.320 0.000 0.000 0.224 40 A C 0.719 178.248 177.584 -0.091 0.000 1.227 40 A CA -0.428 51.555 52.037 -0.089 0.000 0.885 40 A CB 0.121 19.218 19.000 0.161 0.000 0.933 40 A HN 0.110 nan 8.150 nan 0.000 0.506 41 I N -0.275 120.210 120.570 -0.142 0.000 3.079 41 I HA 0.462 4.632 4.170 0.000 0.000 0.295 41 I C 0.336 176.504 176.117 0.084 0.000 1.094 41 I CA -0.116 61.173 61.300 -0.018 0.000 1.295 41 I CB 0.354 38.364 38.000 0.015 0.000 1.443 41 I HN 0.132 nan 8.210 nan 0.000 0.607 42 L N 2.236 123.525 121.223 0.111 0.000 2.505 42 L HA 0.768 5.109 4.340 0.000 0.000 0.266 42 L C 0.437 177.358 176.870 0.085 0.000 0.954 42 L CA -1.081 53.837 54.840 0.130 0.000 0.852 42 L CB 1.022 43.134 42.059 0.088 0.000 1.282 42 L HN 0.709 nan 8.230 nan 0.000 0.403 43 R N 1.506 122.044 120.500 0.063 0.000 3.657 43 R HA 0.699 5.039 4.340 0.000 0.000 0.220 43 R C 0.154 176.464 176.300 0.016 0.000 1.548 43 R CA 0.727 56.847 56.100 0.034 0.000 1.465 43 R CB -1.098 29.209 30.300 0.012 0.000 1.330 43 R HN 2.002 nan 8.270 nan 0.000 0.707 49 Q N 1.210 121.033 119.800 0.038 0.000 2.324 49 Q HA 0.496 4.837 4.340 0.000 0.000 0.257 49 Q C 0.216 176.249 176.000 0.056 0.000 1.080 49 Q CA -0.288 55.542 55.803 0.045 0.000 0.907 49 Q CB 0.365 29.136 28.738 0.055 0.000 1.274 49 Q HN 0.370 nan 8.270 nan 0.000 0.434 50 K N 2.317 122.751 120.400 0.056 0.000 2.350 50 K HA 0.388 4.708 4.320 0.000 0.000 0.279 50 K C 0.394 177.054 176.600 0.100 0.000 1.027 50 K CA -0.444 55.893 56.287 0.085 0.000 0.969 50 K CB 1.073 33.631 32.500 0.096 0.000 0.954 50 K HN 0.894 nan 8.250 nan 0.000 0.474 51 M N 2.584 122.251 119.600 0.112 0.000 2.238 51 M HA 0.368 4.849 4.480 0.000 0.000 0.347 51 M C -0.358 176.031 176.300 0.148 0.000 1.173 51 M CA 0.277 55.650 55.300 0.122 0.000 1.147 51 M CB 0.160 32.826 32.600 0.110 0.000 1.547 51 M HN 0.866 nan 8.290 nan 0.000 0.455 52 Y N 1.560 121.947 120.300 0.145 0.000 2.602 52 Y HA 0.885 5.435 4.550 0.000 0.000 0.342 52 Y C -0.957 175.034 175.900 0.152 0.000 1.029 52 Y CA -1.150 57.033 58.100 0.139 0.000 1.080 52 Y CB 1.048 39.566 38.460 0.096 0.000 1.284 52 Y HN 0.972 nan 8.280 nan 0.000 0.485 53 A N 0.909 123.794 122.820 0.108 0.000 2.355 53 A HA 0.772 5.092 4.320 0.000 0.000 0.324 53 A C -0.378 177.211 177.584 0.009 0.000 1.117 53 A CA -0.641 51.416 52.037 0.035 0.000 0.785 53 A CB 0.939 19.881 19.000 -0.095 0.000 1.254 53 A HN 1.081 nan 8.150 nan 0.000 0.453 54 T N 1.057 115.622 114.554 0.018 0.000 2.812 54 T HA 0.573 4.923 4.350 0.000 0.000 0.282 54 T C -0.195 174.534 174.700 0.047 0.000 0.990 54 T CA 0.183 62.300 62.100 0.029 0.000 0.960 54 T CB 0.914 69.815 68.868 0.054 0.000 0.948 54 T HN 1.245 nan 8.240 nan 0.000 0.438 55 I N 1.391 121.968 120.570 0.011 0.000 2.312 55 I HA 0.768 4.938 4.170 0.000 0.000 0.290 55 I C 0.430 176.585 176.117 0.064 0.000 1.008 55 I CA -1.386 59.925 61.300 0.019 0.000 1.226 55 I CB -0.713 37.273 38.000 -0.022 0.000 1.371 55 I HN 1.034 nan 8.210 nan 0.000 0.468 56 Y N 3.023 123.411 120.300 0.147 0.000 2.568 56 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 56 Y C 0.660 176.753 175.900 0.322 0.000 1.245 56 Y CA -0.317 57.935 58.100 0.254 0.000 1.667 56 Y CB -1.291 nan 38.460 nan 0.000 1.568 56 Y HN 1.350 nan 8.280 nan 0.000 0.471 57 E N 2.296 122.618 120.200 0.203 0.000 1.858 57 E HA 0.415 4.765 4.350 0.000 0.000 0.267 57 E C 0.036 176.697 176.600 0.102 0.000 1.215 57 E CA 0.111 56.582 56.400 0.118 0.000 0.952 57 E CB 0.384 nan 29.700 nan 0.000 1.058 57 E HN 1.379 nan 8.360 nan 0.000 0.407 58 L N 4.621 125.863 121.223 0.032 0.000 2.485 58 L HA 0.272 4.612 4.340 0.000 0.000 0.279 58 L C 0.595 177.384 176.870 -0.134 0.000 1.124 58 L CA -0.374 54.323 54.840 -0.239 0.000 0.888 58 L CB -0.690 41.205 42.059 -0.273 0.000 1.217 58 L HN 0.787 nan 8.230 nan 0.000 0.464 59 K N 2.573 122.902 120.400 -0.117 0.000 2.234 59 K HA 0.251 4.571 4.320 0.000 0.000 0.251 59 K C 1.631 178.199 176.600 -0.053 0.000 1.011 59 K CA 0.601 56.855 56.287 -0.055 0.000 0.889 59 K CB 0.472 32.957 32.500 -0.024 0.000 1.011 59 K HN 0.819 nan 8.250 nan 0.000 0.505 60 E N 1.469 121.653 120.200 -0.027 0.000 2.268 60 E HA -0.158 4.192 4.350 0.000 0.000 0.195 60 E C 0.887 177.481 176.600 -0.010 0.000 0.995 60 E CA 1.720 58.109 56.400 -0.019 0.000 0.836 60 E CB -0.610 29.084 29.700 -0.010 0.000 0.763 60 E HN 0.728 nan 8.360 nan 0.000 0.491 61 D N -1.725 118.673 120.400 -0.003 0.000 2.352 61 D HA 0.193 4.833 4.640 0.000 0.000 0.236 61 D C 0.992 177.305 176.300 0.022 0.000 1.148 61 D CA 0.929 54.937 54.000 0.013 0.000 0.844 61 D CB -0.232 40.582 40.800 0.023 0.000 0.933 61 D HN 0.562 nan 8.370 nan 0.000 0.507 62 K N -1.184 119.216 120.400 0.000 0.000 3.512 62 K HA -0.203 4.117 4.320 0.000 0.000 0.309 62 K C 0.699 177.314 176.600 0.025 0.000 1.350 62 K CA 1.158 57.451 56.287 0.011 0.000 0.960 62 K CB -2.900 29.635 32.500 0.058 0.000 1.290 62 K HN 0.522 nan 8.250 nan 0.000 0.454 63 S N -1.911 113.796 115.700 0.012 0.000 2.707 63 S HA 0.802 5.272 4.470 0.000 0.000 0.276 63 S C -0.400 174.165 174.600 -0.059 0.000 1.179 63 S CA -0.384 57.864 58.200 0.079 0.000 0.992 63 S CB 0.579 63.842 63.200 0.105 0.000 1.030 63 S HN 0.635 nan 8.310 nan 0.000 0.554 64 Y N 0.478 120.847 120.300 0.115 0.000 2.338 64 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 64 Y C 0.762 176.631 175.900 -0.053 0.000 0.965 64 Y CA -0.488 57.633 58.100 0.035 0.000 1.208 64 Y CB 0.747 39.198 38.460 -0.015 0.000 1.132 64 Y HN 0.822 nan 8.280 nan 0.000 0.469 65 N N 3.745 122.497 118.700 0.086 0.000 2.968 65 N HA 0.390 5.131 4.740 0.000 0.000 0.271 65 N C -0.611 174.866 175.510 -0.056 0.000 1.174 65 N CA -0.314 52.733 53.050 -0.004 0.000 1.096 65 N CB 0.246 nan 38.487 nan 0.000 1.403 65 N HN 0.344 nan 8.380 nan 0.000 0.522 66 V N 1.178 120.963 119.914 -0.214 0.000 2.470 66 V HA 0.405 4.525 4.120 0.000 0.000 0.276 66 V C 0.917 176.883 176.094 -0.213 0.000 1.040 66 V CA -0.096 62.027 62.300 -0.295 0.000 1.008 66 V CB 0.998 32.363 31.823 -0.763 0.000 0.990 66 V HN 0.706 nan 8.190 nan 0.000 0.477 67 T N 4.035 118.519 114.554 -0.116 0.000 2.861 67 T HA 0.500 4.850 4.350 0.000 0.000 0.287 67 T C -0.465 174.201 174.700 -0.057 0.000 1.003 67 T CA -0.378 61.675 62.100 -0.079 0.000 0.977 67 T CB 1.291 70.130 68.868 -0.048 0.000 0.996 67 T HN 0.613 nan 8.240 nan 0.000 0.448 68 S N 3.159 118.831 115.700 -0.047 0.000 2.530 68 S HA 0.472 4.942 4.470 0.000 0.000 0.322 68 S C -0.346 174.252 174.600 -0.003 0.000 1.085 68 S CA -0.633 57.552 58.200 -0.025 0.000 1.096 68 S CB 1.280 64.461 63.200 -0.032 0.000 0.988 68 S HN 0.657 nan 8.310 nan 0.000 0.466 69 V N 4.558 124.479 119.914 0.010 0.000 2.389 69 V HA 0.320 4.440 4.120 0.000 0.000 0.264 69 V C -0.130 176.003 176.094 0.065 0.000 1.049 69 V CA -0.322 61.998 62.300 0.033 0.000 0.932 69 V CB 0.419 32.259 31.823 0.028 0.000 1.011 69 V HN 0.642 nan 8.190 nan 0.000 0.475 70 L N 5.509 126.778 121.223 0.077 0.000 2.341 70 L HA 0.550 4.890 4.340 0.000 0.000 0.278 70 L C -0.408 176.567 176.870 0.175 0.000 1.005 70 L CA -0.625 54.278 54.840 0.105 0.000 0.818 70 L CB 1.457 43.550 42.059 0.057 0.000 1.259 70 L HN 0.753 nan 8.230 nan 0.000 0.418 71 F N 2.616 122.578 119.950 0.021 0.000 2.391 71 F HA 0.723 5.250 4.527 0.000 0.000 0.359 71 F C 0.352 176.160 175.800 0.014 0.000 1.122 71 F CA -0.373 57.637 58.000 0.018 0.000 1.120 71 F CB 0.359 39.373 39.000 0.023 0.000 1.142 71 F HN 0.662 nan 8.300 nan 0.000 0.483 72 R N 3.778 124.111 120.500 -0.279 0.000 2.585 72 R HA 0.533 4.873 4.340 0.000 0.000 0.288 72 R C 0.055 176.205 176.300 -0.250 0.000 1.194 72 R CA -0.385 55.532 56.100 -0.305 0.000 1.006 72 R CB 0.273 30.500 30.300 -0.121 0.000 1.229 72 R HN 1.265 nan 8.270 nan 0.000 0.412 73 K N -0.519 119.694 120.400 -0.313 0.000 3.653 73 K HA 0.047 4.368 4.320 0.000 0.000 0.275 73 K C 0.426 176.970 176.600 -0.094 0.000 0.962 73 K CA 2.453 58.637 56.287 -0.172 0.000 0.773 73 K CB -2.695 29.737 32.500 -0.113 0.000 1.463 73 K HN 2.431 nan 8.250 nan 0.000 0.450 74 K N 1.552 121.912 120.400 -0.067 0.000 3.045 74 K HA 0.375 4.696 4.320 0.000 0.000 0.211 74 K C 0.313 176.962 176.600 0.082 0.000 1.141 74 K CA 0.486 56.707 56.287 -0.111 0.000 1.036 74 K CB 0.204 32.687 32.500 -0.029 0.000 0.851 74 K HN 0.753 nan 8.250 nan 0.000 0.462 75 K N -0.902 119.535 120.400 0.063 0.000 2.416 75 K HA 0.653 4.974 4.320 0.000 0.000 0.244 75 K C -0.688 176.045 176.600 0.223 0.000 1.044 75 K CA -0.869 55.504 56.287 0.143 0.000 0.972 75 K CB 1.879 34.420 32.500 0.068 0.000 1.286 75 K HN 0.285 nan 8.250 nan 0.000 0.500 76 c N 2.000 120.707 118.600 0.179 0.000 2.291 76 c HA 0.335 4.905 4.570 0.000 0.000 0.322 76 c C -1.044 173.099 174.090 0.089 0.000 1.205 76 c CA -1.032 55.400 56.329 0.171 0.000 1.495 76 c CB -0.423 42.164 42.510 0.130 0.000 2.127 76 c HN 0.659 nan 8.230 nan 0.000 0.452 77 D N 1.155 121.600 120.400 0.075 0.000 2.175 77 D HA 0.492 5.133 4.640 0.000 0.000 0.248 77 D C 0.020 176.338 176.300 0.030 0.000 1.047 77 D CA 0.321 54.344 54.000 0.039 0.000 0.883 77 D CB 0.463 41.278 40.800 0.025 0.000 1.180 77 D HN 0.672 nan 8.370 nan 0.000 0.438 78 Y N -0.418 119.890 120.300 0.015 0.000 2.478 78 Y HA 0.514 5.064 4.550 0.000 0.000 0.329 78 Y C -0.108 175.789 175.900 -0.005 0.000 0.967 78 Y CA -1.811 56.291 58.100 0.004 0.000 1.255 78 Y CB -0.116 38.344 38.460 -0.000 0.000 1.103 78 Y HN 0.693 nan 8.280 nan 0.000 0.497 79 W N 2.268 123.562 121.300 -0.009 0.000 2.358 79 W HA 0.722 5.382 4.660 0.000 0.000 0.307 79 W C -0.378 176.123 176.519 -0.030 0.000 1.203 79 W CA -0.952 56.385 57.345 -0.014 0.000 1.279 79 W CB -0.455 28.997 29.460 -0.014 0.000 1.264 79 W HN 1.538 nan 8.180 nan 0.000 0.474 80 I N 3.133 123.687 120.570 -0.026 0.000 2.392 80 I HA 0.884 5.054 4.170 0.000 0.000 0.295 80 I C -0.093 176.004 176.117 -0.033 0.000 0.985 80 I CA -1.887 59.386 61.300 -0.043 0.000 1.221 80 I CB 1.063 39.042 38.000 -0.035 0.000 1.366 80 I HN 0.730 nan 8.210 nan 0.000 0.467 81 R N 2.740 123.182 120.500 -0.095 0.000 2.869 81 R HA 0.862 5.202 4.340 0.000 0.000 0.263 81 R C -1.092 175.106 176.300 -0.170 0.000 1.066 81 R CA -0.825 55.223 56.100 -0.086 0.000 0.960 81 R CB 2.138 32.343 30.300 -0.157 0.000 1.221 81 R HN 0.745 nan 8.270 nan 0.000 0.474 82 T N 1.328 115.831 114.554 -0.085 0.000 2.879 82 T HA 0.469 4.820 4.350 0.000 0.000 0.290 82 T C -0.932 173.866 174.700 0.163 0.000 0.993 82 T CA -0.524 61.559 62.100 -0.029 0.000 0.975 82 T CB 0.636 69.543 68.868 0.064 0.000 0.981 82 T HN 0.261 nan 8.240 nan 0.000 0.439 83 F N 2.112 122.125 119.950 0.104 0.000 2.411 83 F HA 0.547 5.074 4.527 0.000 0.000 0.352 83 F C 0.191 176.142 175.800 0.252 0.000 1.123 83 F CA -1.192 56.889 58.000 0.136 0.000 1.044 83 F CB 1.389 40.367 39.000 -0.037 0.000 1.135 83 F HN 0.151 nan 8.300 nan 0.000 0.461 84 V N 4.664 124.866 119.914 0.479 0.000 2.427 84 V HA 0.282 4.403 4.120 0.000 0.000 0.286 84 V C -2.158 174.218 176.094 0.470 0.000 1.034 84 V CA -2.396 60.142 62.300 0.396 0.000 0.893 84 V CB 1.438 33.409 31.823 0.247 0.000 0.982 84 V HN 0.506 nan 8.190 nan 0.000 0.452 85 P HA 0.116 nan 4.420 nan 0.000 0.265 85 P C 0.383 177.699 177.300 0.027 0.000 1.187 85 P CA 0.619 63.830 63.100 0.185 0.000 0.766 85 P CB 0.553 32.351 31.700 0.163 0.000 0.820 86 G N 0.934 109.646 108.800 -0.147 0.000 2.773 86 G HA2 0.188 4.148 3.960 0.000 0.000 0.186 86 G HA3 0.188 4.148 3.960 0.000 0.000 0.186 86 G C 1.071 175.917 174.900 -0.090 0.000 1.411 86 G CA -0.220 44.820 45.100 -0.100 0.000 1.054 86 G HN 0.373 nan 8.290 nan 0.000 0.579 87 S N -0.655 114.994 115.700 -0.086 0.000 2.348 87 S HA 0.025 4.496 4.470 0.000 0.000 0.221 87 S C 1.274 175.829 174.600 -0.075 0.000 1.033 87 S CA 1.000 59.163 58.200 -0.063 0.000 1.010 87 S CB -0.179 62.989 63.200 -0.054 0.000 0.891 87 S HN 0.482 nan 8.310 nan 0.000 0.442 88 Q N 0.722 120.453 119.800 -0.114 0.000 2.297 88 Q HA 0.469 4.809 4.340 0.000 0.000 0.268 88 Q C -2.953 172.942 176.000 -0.174 0.000 1.045 88 Q CA -2.185 53.552 55.803 -0.110 0.000 0.861 88 Q CB 0.855 29.534 28.738 -0.099 0.000 1.344 88 Q HN 0.240 nan 8.270 nan 0.000 0.452 89 P HA 0.304 nan 4.420 nan 0.000 0.271 89 P C 0.736 177.874 177.300 -0.270 0.000 1.220 89 P CA 1.192 64.245 63.100 -0.078 0.000 0.768 89 P CB 0.407 32.188 31.700 0.135 0.000 0.848 90 G N 1.942 110.279 108.800 -0.772 0.000 2.232 90 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 90 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 90 G C -0.116 174.159 174.900 -1.042 0.000 0.996 90 G CA -0.383 43.924 45.100 -1.322 0.000 0.626 90 G HN 0.550 nan 8.290 nan 0.000 0.509 91 E N -0.291 119.363 120.200 -0.909 0.000 2.231 91 E HA 0.683 5.033 4.350 0.000 0.000 0.277 91 E C -0.884 175.137 176.600 -0.966 0.000 0.999 91 E CA -0.456 55.541 56.400 -0.671 0.000 0.827 91 E CB 1.061 30.540 29.700 -0.368 0.000 1.101 91 E HN 0.236 nan 8.360 nan 0.000 0.393 92 F N 0.059 119.906 119.950 -0.171 0.000 2.601 92 F HA 0.326 4.853 4.527 0.000 0.000 0.309 92 F C 0.233 175.996 175.800 -0.062 0.000 1.089 92 F CA -0.911 57.035 58.000 -0.089 0.000 0.940 92 F CB 2.141 41.071 39.000 -0.116 0.000 1.273 92 F HN 0.301 nan 8.300 nan 0.000 0.450 93 T N -0.300 114.392 114.554 0.230 0.000 2.940 93 T HA 0.667 5.017 4.350 0.000 0.000 0.288 93 T C -1.008 173.843 174.700 0.252 0.000 1.033 93 T CA -0.852 61.367 62.100 0.198 0.000 1.033 93 T CB 1.791 70.749 68.868 0.150 0.000 1.079 93 T HN 0.518 nan 8.240 nan 0.000 0.496 94 L N 2.338 123.692 121.223 0.218 0.000 2.360 94 L HA 0.571 4.911 4.340 0.000 0.000 0.276 94 L C 0.754 177.723 176.870 0.164 0.000 1.121 94 L CA 0.232 55.149 54.840 0.128 0.000 0.845 94 L CB 0.001 41.945 42.059 -0.192 0.000 1.143 94 L HN 0.999 nan 8.230 nan 0.000 0.452 95 G N 3.231 112.154 108.800 0.206 0.000 2.403 95 G HA2 0.179 4.139 3.960 0.000 0.000 0.259 95 G HA3 0.179 4.139 3.960 0.000 0.000 0.259 95 G C 0.211 175.224 174.900 0.189 0.000 1.244 95 G CA -0.275 44.932 45.100 0.178 0.000 0.849 95 G HN 0.955 nan 8.290 nan 0.000 0.532 96 N N 0.076 118.860 118.700 0.139 0.000 2.714 96 N HA -0.212 4.528 4.740 0.000 0.000 0.252 96 N C 1.249 176.883 175.510 0.207 0.000 1.014 96 N CA 0.582 53.700 53.050 0.113 0.000 0.735 96 N CB -0.669 37.840 38.487 0.036 0.000 0.924 96 N HN 0.600 nan 8.380 nan 0.000 0.540 97 I N -0.329 120.368 120.570 0.211 0.000 2.335 97 I HA -0.322 3.848 4.170 0.000 0.000 0.251 97 I C 1.908 178.161 176.117 0.227 0.000 1.129 97 I CA 1.295 62.741 61.300 0.243 0.000 1.402 97 I CB 0.016 38.098 38.000 0.137 0.000 1.069 97 I HN 0.192 nan 8.210 nan 0.000 0.424 98 K N 0.520 121.000 120.400 0.133 0.000 2.148 98 K HA -0.041 4.279 4.320 0.000 0.000 0.204 98 K C 2.436 179.066 176.600 0.050 0.000 1.050 98 K CA 1.178 57.515 56.287 0.085 0.000 0.942 98 K CB -1.361 31.171 32.500 0.053 0.000 0.724 98 K HN 0.751 nan 8.250 nan 0.000 0.446 99 S N 0.059 115.758 115.700 -0.001 0.000 2.399 99 S HA -0.072 4.398 4.470 0.000 0.000 0.231 99 S C 0.877 175.361 174.600 -0.194 0.000 1.022 99 S CA 1.059 59.175 58.200 -0.139 0.000 0.983 99 S CB -0.524 62.516 63.200 -0.266 0.000 0.803 99 S HN 0.486 nan 8.310 nan 0.000 0.480 100 Y N 2.376 122.666 120.300 -0.017 0.000 2.480 100 Y HA 0.358 4.908 4.550 0.000 0.000 0.341 100 Y C -2.305 173.591 175.900 -0.007 0.000 1.031 100 Y CA -2.441 55.646 58.100 -0.022 0.000 1.295 100 Y CB 0.309 38.745 38.460 -0.039 0.000 1.162 100 Y HN 0.091 nan 8.280 nan 0.000 0.523 101 P HA 0.197 nan 4.420 nan 0.000 0.276 101 P C 0.869 178.217 177.300 0.081 0.000 1.243 101 P CA 0.593 63.736 63.100 0.071 0.000 0.768 101 P CB 1.179 32.901 31.700 0.037 0.000 0.856 102 G N 1.493 110.336 108.800 0.072 0.000 2.284 102 G HA2 -0.268 3.692 3.960 0.000 0.000 0.230 102 G HA3 -0.268 3.692 3.960 0.000 0.000 0.230 102 G C -0.052 174.897 174.900 0.081 0.000 1.021 102 G CA 0.001 45.142 45.100 0.069 0.000 0.619 102 G HN 0.655 nan 8.290 nan 0.000 0.510 103 L N 3.604 124.885 121.223 0.097 0.000 2.407 103 L HA 0.637 4.977 4.340 0.000 0.000 0.282 103 L C 1.979 178.911 176.870 0.103 0.000 1.110 103 L CA 1.537 56.437 54.840 0.099 0.000 0.863 103 L CB 0.034 42.142 42.059 0.081 0.000 1.207 103 L HN 0.891 nan 8.230 nan 0.000 0.454 104 T N 0.338 114.951 114.554 0.098 0.000 3.033 104 T HA 0.233 4.583 4.350 0.000 0.000 0.248 104 T C 0.809 175.565 174.700 0.093 0.000 1.040 104 T CA 0.518 62.670 62.100 0.087 0.000 1.133 104 T CB 0.107 69.019 68.868 0.073 0.000 0.895 104 T HN 0.570 nan 8.240 nan 0.000 0.465 105 S N -0.066 115.699 115.700 0.108 0.000 2.549 105 S HA 0.704 5.174 4.470 0.000 0.000 0.280 105 S C -2.086 172.615 174.600 0.169 0.000 1.109 105 S CA -0.745 57.523 58.200 0.113 0.000 0.905 105 S CB 2.132 65.376 63.200 0.074 0.000 1.081 105 S HN 0.451 nan 8.310 nan 0.000 0.477 106 Y N 1.627 121.931 120.300 0.007 0.000 2.442 106 Y HA 0.668 5.218 4.550 0.000 0.000 0.330 106 Y C -2.025 173.861 175.900 -0.023 0.000 1.100 106 Y CA -0.824 57.266 58.100 -0.018 0.000 1.034 106 Y CB 1.063 39.497 38.460 -0.043 0.000 1.285 106 Y HN 0.612 nan 8.280 nan 0.000 0.440 107 L N 5.968 126.998 121.223 -0.322 0.000 2.422 107 L HA 0.877 5.217 4.340 0.000 0.000 0.264 107 L C -1.873 174.809 176.870 -0.314 0.000 0.984 107 L CA -0.767 53.961 54.840 -0.186 0.000 0.819 107 L CB 2.243 44.233 42.059 -0.115 0.000 1.330 107 L HN 0.412 nan 8.230 nan 0.000 0.410 108 V N 4.181 123.981 119.914 -0.189 0.000 2.588 108 V HA 0.702 4.822 4.120 0.000 0.000 0.304 108 V C -0.725 175.231 176.094 -0.229 0.000 1.042 108 V CA -0.670 61.459 62.300 -0.285 0.000 0.877 108 V CB 1.913 33.560 31.823 -0.293 0.000 0.996 108 V HN 0.739 nan 8.190 nan 0.000 0.425 109 R N 3.126 123.453 120.500 -0.290 0.000 2.539 109 R HA 0.568 4.909 4.340 0.000 0.000 0.295 109 R C -1.532 174.610 176.300 -0.264 0.000 1.138 109 R CA -0.339 55.644 56.100 -0.196 0.000 0.936 109 R CB 1.767 32.078 30.300 0.018 0.000 1.182 109 R HN 0.539 nan 8.270 nan 0.000 0.459 110 V N 6.170 125.867 119.914 -0.362 0.000 2.421 110 V HA 0.015 4.135 4.120 0.000 0.000 0.271 110 V C 1.256 177.200 176.094 -0.250 0.000 1.031 110 V CA 0.010 62.086 62.300 -0.374 0.000 1.032 110 V CB 0.907 32.367 31.823 -0.605 0.000 1.009 110 V HN 0.697 nan 8.190 nan 0.000 0.477 111 V N 3.885 123.685 119.914 -0.190 0.000 2.256 111 V HA 0.017 4.137 4.120 0.000 0.000 0.240 111 V C 0.935 176.923 176.094 -0.177 0.000 1.036 111 V CA 1.621 63.815 62.300 -0.178 0.000 1.008 111 V CB 0.029 31.708 31.823 -0.239 0.000 0.648 111 V HN 0.965 nan 8.190 nan 0.000 0.453 112 S N -1.404 114.194 115.700 -0.170 0.000 2.566 112 S HA 0.611 5.082 4.470 0.000 0.000 0.273 112 S C -0.783 173.781 174.600 -0.060 0.000 1.157 112 S CA -0.332 57.801 58.200 -0.111 0.000 0.938 112 S CB 2.195 65.317 63.200 -0.130 0.000 1.087 112 S HN 0.334 nan 8.310 nan 0.000 0.474 113 T N 1.237 115.730 114.554 -0.101 0.000 2.932 113 T HA 0.499 4.849 4.350 0.000 0.000 0.318 113 T C -0.524 173.938 174.700 -0.397 0.000 1.265 113 T CA -0.531 61.453 62.100 -0.193 0.000 1.036 113 T CB 1.190 69.933 68.868 -0.208 0.000 1.209 113 T HN 0.791 nan 8.240 nan 0.000 0.484 114 N N 2.473 120.921 118.700 -0.421 0.000 2.230 114 N HA 0.100 4.840 4.740 0.000 0.000 0.202 114 N C 0.573 176.066 175.510 -0.029 0.000 1.119 114 N CA -0.004 52.886 53.050 -0.268 0.000 0.851 114 N CB -0.602 37.724 38.487 -0.268 0.000 0.990 114 N HN 0.815 nan 8.380 nan 0.000 0.497 115 Y N -0.542 119.845 120.300 0.146 0.000 3.299 115 Y HA -0.404 4.146 4.550 0.000 0.000 0.448 115 Y C 1.199 177.155 175.900 0.094 0.000 1.224 115 Y CA 1.803 60.052 58.100 0.248 0.000 2.431 115 Y CB -2.019 36.532 38.460 0.150 0.000 0.866 115 Y HN 0.309 nan 8.280 nan 0.000 0.499 116 N N -1.179 117.600 118.700 0.131 0.000 2.436 116 N HA 0.134 4.874 4.740 0.000 0.000 0.178 116 N C 2.087 177.583 175.510 -0.023 0.000 1.026 116 N CA 0.916 53.973 53.050 0.013 0.000 0.880 116 N CB -0.209 38.292 38.487 0.023 0.000 1.061 116 N HN 0.597 nan 8.380 nan 0.000 0.434 117 Q N 1.027 120.816 119.800 -0.019 0.000 2.389 117 Q HA 0.181 4.521 4.340 0.000 0.000 0.201 117 Q C 0.484 176.591 176.000 0.180 0.000 0.956 117 Q CA 1.121 56.953 55.803 0.049 0.000 0.871 117 Q CB -0.435 28.354 28.738 0.085 0.000 0.990 117 Q HN 0.725 nan 8.270 nan 0.000 0.554 118 H N -4.052 115.153 119.070 0.225 0.000 2.977 118 H HA 0.886 5.442 4.556 0.000 0.000 0.350 118 H C -0.965 174.487 175.328 0.206 0.000 1.238 118 H CA -1.111 55.081 56.048 0.240 0.000 1.124 118 H CB 1.718 31.539 29.762 0.098 0.000 1.866 118 H HN 0.572 nan 8.280 nan 0.000 0.550 119 A N 1.188 124.134 122.820 0.210 0.000 2.594 119 A HA 0.575 4.895 4.320 0.000 0.000 0.296 119 A C -1.516 176.010 177.584 -0.095 0.000 1.061 119 A CA -0.845 51.165 52.037 -0.045 0.000 0.689 119 A CB 1.428 20.157 19.000 -0.452 0.000 1.280 119 A HN 0.638 nan 8.150 nan 0.000 0.406 120 M N 2.013 121.551 119.600 -0.104 0.000 2.197 120 M HA 0.616 5.096 4.480 0.000 0.000 0.301 120 M C -0.706 175.512 176.300 -0.137 0.000 0.987 120 M CA -0.413 54.815 55.300 -0.120 0.000 0.921 120 M CB 1.728 34.239 32.600 -0.150 0.000 1.569 120 M HN 0.980 nan 8.290 nan 0.000 0.431 121 V N 3.570 123.401 119.914 -0.138 0.000 2.487 121 V HA 0.620 4.740 4.120 0.000 0.000 0.298 121 V C -1.683 174.170 176.094 -0.401 0.000 1.028 121 V CA -0.765 61.330 62.300 -0.343 0.000 0.860 121 V CB 1.727 33.251 31.823 -0.498 0.000 0.991 121 V HN 0.795 nan 8.190 nan 0.000 0.427 122 F N 6.004 125.652 119.950 -0.504 0.000 2.410 122 F HA 0.814 5.341 4.527 0.000 0.000 0.349 122 F C -0.957 174.500 175.800 -0.573 0.000 1.117 122 F CA -0.871 56.937 58.000 -0.321 0.000 1.104 122 F CB 0.885 39.820 39.000 -0.109 0.000 1.122 122 F HN 0.394 nan 8.300 nan 0.000 0.483 123 F N 5.124 124.632 119.950 -0.737 0.000 2.427 123 F HA 0.602 5.129 4.527 0.000 0.000 0.348 123 F C 0.139 175.336 175.800 -1.006 0.000 1.125 123 F CA -0.573 56.969 58.000 -0.763 0.000 0.989 123 F CB 1.009 39.762 39.000 -0.412 0.000 1.165 123 F HN 0.583 nan 8.300 nan 0.000 0.442 124 K N 1.442 121.351 120.400 -0.819 0.000 2.208 124 K HA 0.994 5.314 4.320 0.000 0.000 0.247 124 K C -1.141 175.176 176.600 -0.472 0.000 0.953 124 K CA -0.524 55.463 56.287 -0.501 0.000 0.837 124 K CB 1.807 34.144 32.500 -0.271 0.000 1.131 124 K HN 1.162 nan 8.250 nan 0.000 0.431 125 A N 0.556 123.266 122.820 -0.183 0.000 2.530 125 A HA 0.551 4.871 4.320 0.000 0.000 0.297 125 A C -1.398 176.258 177.584 0.120 0.000 1.059 125 A CA -0.405 51.592 52.037 -0.068 0.000 0.782 125 A CB 1.077 20.049 19.000 -0.047 0.000 1.301 125 A HN 0.873 nan 8.150 nan 0.000 0.394 126 V N 2.856 122.842 119.914 0.119 0.000 2.364 126 V HA 0.634 4.754 4.120 0.000 0.000 0.272 126 V C 0.492 176.683 176.094 0.161 0.000 1.036 126 V CA 0.232 62.618 62.300 0.143 0.000 0.880 126 V CB 0.978 32.855 31.823 0.090 0.000 0.991 126 V HN 1.171 nan 8.190 nan 0.000 0.460 127 S N 3.205 119.039 115.700 0.222 0.000 2.605 127 S HA 0.599 5.069 4.470 0.000 0.000 0.308 127 S C 0.112 174.817 174.600 0.174 0.000 1.113 127 S CA 0.297 58.599 58.200 0.170 0.000 1.049 127 S CB 1.704 64.968 63.200 0.106 0.000 1.001 127 S HN 1.822 nan 8.310 nan 0.000 0.480 128 Q N 2.135 122.003 119.800 0.113 0.000 2.451 128 Q HA -0.278 4.062 4.340 0.000 0.000 0.305 128 Q C 0.479 176.530 176.000 0.084 0.000 1.345 128 Q CA 1.734 57.592 55.803 0.091 0.000 0.854 128 Q CB -3.119 25.674 28.738 0.091 0.000 1.162 128 Q HN 1.791 nan 8.270 nan 0.000 0.440 129 N N -2.350 116.395 118.700 0.075 0.000 2.741 129 N HA -0.194 4.547 4.740 0.000 0.000 0.251 129 N C -0.162 175.368 175.510 0.034 0.000 1.112 129 N CA 1.243 54.322 53.050 0.050 0.000 0.750 129 N CB -0.656 37.851 38.487 0.034 0.000 1.119 129 N HN 0.941 nan 8.380 nan 0.000 0.561 130 R N 0.466 121.000 120.500 0.058 0.000 2.439 130 R HA 0.515 4.855 4.340 0.000 0.000 0.310 130 R C -0.228 176.037 176.300 -0.060 0.000 0.955 130 R CA -0.206 55.865 56.100 -0.048 0.000 0.853 130 R CB 1.090 31.342 30.300 -0.081 0.000 1.171 130 R HN 0.277 nan 8.270 nan 0.000 0.449 131 E N 3.936 124.065 120.200 -0.119 0.000 2.070 131 E HA 0.165 4.515 4.350 0.000 0.000 0.282 131 E C -1.105 175.434 176.600 -0.102 0.000 1.104 131 E CA -0.120 56.261 56.400 -0.031 0.000 0.876 131 E CB 0.228 29.930 29.700 0.004 0.000 1.055 131 E HN 0.426 nan 8.360 nan 0.000 0.401 132 Y N 0.793 121.120 120.300 0.046 0.000 2.376 132 Y HA 0.694 5.244 4.550 0.000 0.000 0.325 132 Y C 0.130 176.079 175.900 0.081 0.000 1.199 132 Y CA -0.787 57.321 58.100 0.013 0.000 1.206 132 Y CB 1.541 39.971 38.460 -0.049 0.000 1.229 132 Y HN 0.723 nan 8.280 nan 0.000 0.480 133 F N -0.232 119.759 119.950 0.069 0.000 2.693 133 F HA 0.798 5.325 4.527 0.000 0.000 0.309 133 F C -1.772 174.032 175.800 0.008 0.000 1.129 133 F CA -1.417 56.552 58.000 -0.052 0.000 0.948 133 F CB 1.798 40.820 39.000 0.036 0.000 1.315 133 F HN 0.453 nan 8.300 nan 0.000 0.447 134 K N 2.351 122.810 120.400 0.098 0.000 2.575 134 K HA 0.706 5.026 4.320 0.000 0.000 0.279 134 K C -2.390 174.431 176.600 0.368 0.000 0.969 134 K CA -0.982 55.390 56.287 0.143 0.000 0.868 134 K CB 2.447 34.981 32.500 0.056 0.000 1.457 134 K HN 0.665 nan 8.250 nan 0.000 0.426 135 I N 2.039 122.861 120.570 0.419 0.000 2.509 135 I HA 0.340 4.510 4.170 0.000 0.000 0.293 135 I C -0.508 175.863 176.117 0.423 0.000 1.020 135 I CA -0.395 61.194 61.300 0.482 0.000 1.088 135 I CB 1.849 40.226 38.000 0.628 0.000 1.267 135 I HN 0.910 nan 8.210 nan 0.000 0.430 136 T N 2.542 117.284 114.554 0.313 0.000 2.812 136 T HA 0.426 4.776 4.350 0.000 0.000 0.282 136 T C -0.465 174.188 174.700 -0.079 0.000 0.990 136 T CA -0.663 61.532 62.100 0.158 0.000 0.960 136 T CB 1.653 70.661 68.868 0.234 0.000 0.948 136 T HN 0.302 nan 8.240 nan 0.000 0.438 137 L N 4.696 125.670 121.223 -0.415 0.000 2.334 137 L HA 0.611 4.951 4.340 0.000 0.000 0.286 137 L C 0.398 177.166 176.870 -0.171 0.000 1.108 137 L CA -0.611 53.922 54.840 -0.512 0.000 0.875 137 L CB -1.978 39.419 42.059 -1.104 0.000 1.246 137 L HN 1.039 nan 8.230 nan 0.000 0.439 138 Y N 1.427 121.683 120.300 -0.075 0.000 2.346 138 Y HA 0.680 5.230 4.550 0.000 0.000 0.330 138 Y C 0.902 176.994 175.900 0.321 0.000 1.178 138 Y CA -0.457 57.690 58.100 0.078 0.000 1.331 138 Y CB 1.184 39.492 38.460 -0.252 0.000 1.253 138 Y HN 1.079 nan 8.280 nan 0.000 0.529 139 G N 1.861 110.966 108.800 0.508 0.000 2.701 139 G HA2 0.460 4.420 3.960 0.000 0.000 0.300 139 G HA3 0.460 4.420 3.960 0.000 0.000 0.300 139 G C 0.178 175.303 174.900 0.375 0.000 1.410 139 G CA -0.676 44.695 45.100 0.451 0.000 1.014 139 G HN 0.585 nan 8.290 nan 0.000 0.509 140 R N 0.058 120.624 120.500 0.111 0.000 2.115 140 R HA -0.003 4.337 4.340 0.000 0.000 0.230 140 R C 1.783 178.185 176.300 0.170 0.000 1.111 140 R CA 1.367 57.400 56.100 -0.113 0.000 0.976 140 R CB -0.650 29.492 30.300 -0.262 0.000 0.870 140 R HN 0.711 nan 8.270 nan 0.000 0.445 141 T N -1.831 112.818 114.554 0.157 0.000 2.849 141 T HA 0.289 4.639 4.350 0.000 0.000 0.276 141 T C 0.920 175.618 174.700 -0.003 0.000 0.971 141 T CA -0.718 61.432 62.100 0.083 0.000 0.949 141 T CB 1.563 70.444 68.868 0.021 0.000 1.093 141 T HN -0.093 nan 8.240 nan 0.000 0.545 142 K N 0.322 120.570 120.400 -0.252 0.000 2.459 142 K HA 0.302 4.622 4.320 0.000 0.000 0.193 142 K C 0.991 177.532 176.600 -0.099 0.000 1.030 142 K CA 0.677 56.771 56.287 -0.322 0.000 1.026 142 K CB 0.028 32.271 32.500 -0.428 0.000 0.809 142 K HN 0.834 nan 8.250 nan 0.000 0.504 143 E N -0.033 120.144 120.200 -0.038 0.000 2.416 143 E HA 0.780 5.130 4.350 0.000 0.000 0.273 143 E C -1.119 175.504 176.600 0.039 0.000 0.935 143 E CA -0.303 56.100 56.400 0.005 0.000 0.784 143 E CB 1.384 31.081 29.700 -0.005 0.000 1.301 143 E HN 0.082 nan 8.360 nan 0.000 0.454 144 L N -1.192 120.060 121.223 0.048 0.000 2.568 144 L HA 1.064 5.404 4.340 0.000 0.000 0.257 144 L C 0.806 177.707 176.870 0.053 0.000 1.024 144 L CA -0.131 54.746 54.840 0.062 0.000 0.854 144 L CB 0.882 42.986 42.059 0.076 0.000 1.460 144 L HN 1.673 nan 8.230 nan 0.000 0.409 145 T N -0.387 114.198 114.554 0.052 0.000 2.754 145 T HA 0.731 5.081 4.350 0.000 0.000 0.286 145 T C 0.984 175.710 174.700 0.043 0.000 0.997 145 T CA 0.254 62.380 62.100 0.043 0.000 0.982 145 T CB -0.110 nan 68.868 nan 0.000 1.027 145 T HN 2.525 nan 8.240 nan 0.000 0.529 146 S N 0.640 116.364 115.700 0.040 0.000 3.455 146 S HA 0.580 5.050 4.470 0.000 0.000 0.288 146 S C 0.543 175.165 174.600 0.036 0.000 1.231 146 S CA 0.852 59.078 58.200 0.044 0.000 1.031 146 S CB -1.586 nan 63.200 nan 0.000 1.570 146 S HN 1.480 nan 8.310 nan 0.000 0.519 152 F N 0.675 120.654 119.950 0.048 0.000 2.773 152 F HA 0.517 5.045 4.527 0.000 0.000 0.304 152 F C 1.154 177.042 175.800 0.146 0.000 1.129 152 F CA -0.226 57.831 58.000 0.095 0.000 1.378 152 F CB -0.355 38.698 39.000 0.088 0.000 1.095 152 F HN 0.148 nan 8.300 nan 0.000 0.565 153 I N 1.596 121.975 120.570 -0.318 0.000 2.394 153 I HA -0.140 4.030 4.170 0.000 0.000 0.251 153 I C 2.945 178.982 176.117 -0.134 0.000 1.136 153 I CA 1.711 62.812 61.300 -0.330 0.000 1.425 153 I CB -1.129 36.762 38.000 -0.181 0.000 1.079 153 I HN 0.291 nan 8.210 nan 0.000 0.425 154 R N 0.153 120.638 120.500 -0.026 0.000 2.120 154 R HA -0.172 4.168 4.340 0.000 0.000 0.234 154 R C 2.105 178.448 176.300 0.072 0.000 1.123 154 R CA 1.859 57.973 56.100 0.024 0.000 0.975 154 R CB -2.023 28.309 30.300 0.054 0.000 0.866 154 R HN 0.444 nan 8.270 nan 0.000 0.446 155 F N 1.232 121.160 119.950 -0.037 0.000 2.234 155 F HA 0.009 4.536 4.527 0.000 0.000 0.296 155 F C 2.452 178.242 175.800 -0.016 0.000 1.089 155 F CA 1.461 59.458 58.000 -0.005 0.000 1.343 155 F CB -0.037 39.005 39.000 0.070 0.000 1.040 155 F HN 0.216 nan 8.300 nan 0.000 0.498 156 S N 0.381 116.030 115.700 -0.084 0.000 2.383 156 S HA -0.168 4.302 4.470 0.000 0.000 0.227 156 S C 2.296 176.824 174.600 -0.120 0.000 1.026 156 S CA 1.591 59.713 58.200 -0.130 0.000 0.981 156 S CB -0.690 62.409 63.200 -0.167 0.000 0.818 156 S HN 0.503 nan 8.310 nan 0.000 0.472 157 K N 1.554 121.889 120.400 -0.108 0.000 2.148 157 K HA -0.010 4.311 4.320 0.000 0.000 0.204 157 K C 2.130 178.671 176.600 -0.098 0.000 1.050 157 K CA 1.632 57.873 56.287 -0.076 0.000 0.942 157 K CB -1.203 31.262 32.500 -0.058 0.000 0.724 157 K HN 0.594 nan 8.250 nan 0.000 0.446 158 S N 0.070 115.679 115.700 -0.151 0.000 2.515 158 S HA 0.080 4.550 4.470 0.000 0.000 0.231 158 S C 1.570 176.025 174.600 -0.242 0.000 0.987 158 S CA 0.751 58.845 58.200 -0.175 0.000 0.936 158 S CB -0.227 62.871 63.200 -0.170 0.000 0.766 158 S HN 0.438 nan 8.310 nan 0.000 0.528 159 L N 0.958 122.013 121.223 -0.280 0.000 2.700 159 L HA 0.416 4.756 4.340 0.000 0.000 0.234 159 L C 1.599 178.393 176.870 -0.128 0.000 1.156 159 L CA 0.197 54.865 54.840 -0.287 0.000 0.946 159 L CB -0.330 41.502 42.059 -0.379 0.000 1.216 159 L HN 0.530 nan 8.230 nan 0.000 0.493 160 G N 0.185 108.945 108.800 -0.067 0.000 2.143 160 G HA2 -0.288 3.672 3.960 0.000 0.000 0.249 160 G HA3 -0.288 3.672 3.960 0.000 0.000 0.249 160 G C 0.097 175.045 174.900 0.079 0.000 0.981 160 G CA 0.240 45.341 45.100 0.001 0.000 0.665 160 G HN 0.297 nan 8.290 nan 0.000 0.528 161 L N 0.878 122.160 121.223 0.098 0.000 2.260 161 L HA 0.897 5.237 4.340 0.000 0.000 0.289 161 L C -0.650 176.270 176.870 0.084 0.000 1.057 161 L CA -1.273 53.654 54.840 0.145 0.000 0.811 161 L CB 0.269 42.433 42.059 0.175 0.000 1.184 161 L HN 0.167 nan 8.230 nan 0.000 0.429 162 P HA 0.464 nan 4.420 nan 0.000 0.279 162 P C 0.655 177.943 177.300 -0.020 0.000 1.282 162 P CA 0.678 63.786 63.100 0.013 0.000 0.788 162 P CB 0.750 32.441 31.700 -0.015 0.000 1.139 163 E N -0.775 119.389 120.200 -0.060 0.000 2.478 163 E HA -0.153 4.197 4.350 0.000 0.000 0.198 163 E C 1.853 178.384 176.600 -0.115 0.000 1.046 163 E CA 1.139 57.498 56.400 -0.068 0.000 0.870 163 E CB -1.665 28.002 29.700 -0.055 0.000 0.818 163 E HN 0.408 nan 8.360 nan 0.000 0.527 164 N N 0.571 119.131 118.700 -0.234 0.000 2.205 164 N HA -0.138 4.602 4.740 0.000 0.000 0.186 164 N C 0.451 175.712 175.510 -0.415 0.000 1.015 164 N CA 1.543 54.362 53.050 -0.384 0.000 0.862 164 N CB -0.292 37.852 38.487 -0.572 0.000 0.986 164 N HN 0.917 nan 8.380 nan 0.000 0.429 165 H N -1.793 117.270 119.070 -0.012 0.000 2.379 165 H HA 0.511 5.067 4.556 0.000 0.000 0.229 165 H C -1.025 174.301 175.328 -0.003 0.000 1.423 165 H CA -0.576 55.467 56.048 -0.008 0.000 1.375 165 H CB -0.684 29.065 29.762 -0.021 0.000 1.592 165 H HN 0.223 nan 8.280 nan 0.000 0.507 166 I N 2.102 122.725 120.570 0.089 0.000 2.521 166 I HA 0.251 4.421 4.170 0.000 0.000 0.277 166 I C -0.670 175.501 176.117 0.089 0.000 1.054 166 I CA -0.861 60.480 61.300 0.068 0.000 1.117 166 I CB 1.614 39.596 38.000 -0.031 0.000 1.217 166 I HN 0.180 nan 8.210 nan 0.000 0.469 167 V N 5.354 125.351 119.914 0.138 0.000 2.539 167 V HA 0.485 4.605 4.120 0.000 0.000 0.292 167 V C 0.346 176.547 176.094 0.178 0.000 1.045 167 V CA -0.486 61.892 62.300 0.130 0.000 0.945 167 V CB 1.331 33.221 31.823 0.111 0.000 0.993 167 V HN 0.469 nan 8.190 nan 0.000 0.464 168 F N 4.753 124.790 119.950 0.146 0.000 2.310 168 F HA 0.691 5.218 4.527 0.000 0.000 0.365 168 F C -1.930 173.934 175.800 0.107 0.000 1.080 168 F CA -2.673 55.417 58.000 0.151 0.000 1.187 168 F CB -0.005 39.082 39.000 0.146 0.000 1.465 168 F HN 0.567 nan 8.300 nan 0.000 0.496 169 P HA 0.359 nan 4.420 nan 0.000 0.267 169 P C 0.109 177.452 177.300 0.071 0.000 1.200 169 P CA 0.444 63.595 63.100 0.085 0.000 0.772 169 P CB 1.303 33.058 31.700 0.091 0.000 0.855 170 V N 3.877 123.828 119.914 0.062 0.000 2.508 170 V HA 0.204 4.324 4.120 0.000 0.000 0.281 170 V C -1.851 174.272 176.094 0.049 0.000 1.041 170 V CA -1.789 60.541 62.300 0.050 0.000 1.016 170 V CB -0.857 30.994 31.823 0.047 0.000 0.984 170 V HN 0.385 nan 8.190 nan 0.000 0.478 171 P HA 0.504 nan 4.420 nan 0.000 0.270 171 P C -0.392 176.916 177.300 0.013 0.000 1.223 171 P CA 0.299 63.400 63.100 0.000 0.000 0.785 171 P CB 0.655 32.326 31.700 -0.047 0.000 0.923 172 I N -4.145 116.428 120.570 0.006 0.000 3.279 172 I HA 0.676 4.846 4.170 0.000 0.000 0.315 172 I C 0.186 176.278 176.117 -0.041 0.000 1.187 172 I CA -0.886 60.418 61.300 0.008 0.000 0.953 172 I CB 1.719 39.759 38.000 0.067 0.000 1.279 172 I HN 0.251 nan 8.210 nan 0.000 0.465 173 D N 0.956 121.315 120.400 -0.068 0.000 2.433 173 D HA 0.257 4.897 4.640 0.000 0.000 0.211 173 D C 0.317 176.536 176.300 -0.136 0.000 1.114 173 D CA -0.017 53.932 54.000 -0.085 0.000 0.837 173 D CB 0.271 41.028 40.800 -0.072 0.000 0.984 173 D HN 0.627 nan 8.370 nan 0.000 0.505 174 Q N -0.928 118.725 119.800 -0.244 0.000 2.322 174 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 174 Q C 0.848 176.669 176.000 -0.298 0.000 0.960 174 Q CA -0.119 55.424 55.803 -0.434 0.000 0.934 174 Q CB 1.182 29.255 28.738 -1.108 0.000 1.200 174 Q HN 0.408 nan 8.270 nan 0.000 0.435 175 c N 0.489 118.982 118.600 -0.179 0.000 5.878 175 c HA -0.311 4.259 4.570 0.000 0.000 0.325 175 c C 1.885 175.970 174.090 -0.008 0.000 2.413 175 c CA 1.098 57.379 56.329 -0.080 0.000 2.175 175 c CB -2.331 40.142 42.510 -0.062 0.000 3.211 175 c HN 1.014 nan 8.230 nan 0.000 0.277 176 I N 0.422 121.012 120.570 0.033 0.000 2.493 176 I HA -0.091 4.079 4.170 0.000 0.000 0.254 176 I C 1.624 177.832 176.117 0.152 0.000 1.160 176 I CA 2.575 63.948 61.300 0.122 0.000 1.445 176 I CB -0.528 37.619 38.000 0.245 0.000 1.086 176 I HN 0.426 nan 8.210 nan 0.000 0.433 177 D N 1.337 121.812 120.400 0.125 0.000 2.144 177 D HA 0.306 4.947 4.640 0.000 0.000 0.207 177 D C 1.125 177.441 176.300 0.028 0.000 0.970 177 D CA 1.403 55.467 54.000 0.107 0.000 0.853 177 D CB 0.024 40.868 40.800 0.073 0.000 1.007 177 D HN 0.573 nan 8.370 nan 0.000 0.469 178 G N 0.000 108.802 108.800 0.003 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925