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 3bp9_1_J DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.765 177.300 -0.892 0.000 1.155 1 P CA 0.000 62.350 63.100 -1.249 0.000 0.800 1 P CB 0.000 30.420 31.700 -2.134 0.000 0.726 2 L N 1.355 122.338 121.223 -0.399 0.000 2.354 2 L HA 0.887 5.227 4.340 0.000 0.000 0.264 2 L C 0.048 176.963 176.870 0.076 0.000 1.008 2 L CA -0.751 54.013 54.840 -0.126 0.000 0.819 2 L CB 2.454 44.394 42.059 -0.197 0.000 1.339 2 L HN 0.603 nan 8.230 nan 0.000 0.420 3 R N 1.042 121.635 120.500 0.154 0.000 2.747 3 R HA 0.590 4.930 4.340 0.000 0.000 0.272 3 R C -1.733 174.609 176.300 0.070 0.000 1.032 3 R CA -0.985 55.195 56.100 0.133 0.000 0.896 3 R CB 0.901 31.320 30.300 0.199 0.000 1.253 3 R HN 0.277 nan 8.270 nan 0.000 0.461 4 L N 1.659 122.910 121.223 0.047 0.000 2.418 4 L HA 0.464 4.804 4.340 0.000 0.000 0.274 4 L C 0.285 177.170 176.870 0.025 0.000 1.135 4 L CA 0.957 55.818 54.840 0.034 0.000 0.870 4 L CB 0.843 42.917 42.059 0.026 0.000 1.154 4 L HN 0.826 nan 8.230 nan 0.000 0.462 5 G N 2.778 111.597 108.800 0.031 0.000 2.528 5 G HA2 0.398 4.358 3.960 0.000 0.000 0.289 5 G HA3 0.398 4.358 3.960 0.000 0.000 0.289 5 G C 0.813 175.720 174.900 0.012 0.000 1.192 5 G CA -0.230 44.881 45.100 0.018 0.000 0.921 5 G HN 0.884 nan 8.290 nan 0.000 0.512 6 G N -0.319 108.482 108.800 0.001 0.000 2.708 6 G HA2 -0.141 3.819 3.960 0.000 0.000 0.210 6 G HA3 -0.141 3.819 3.960 0.000 0.000 0.210 6 G C 1.126 176.032 174.900 0.009 0.000 1.141 6 G CA 0.959 46.059 45.100 0.000 0.000 0.788 6 G HN 0.657 nan 8.290 nan 0.000 0.531 7 N N -0.853 117.859 118.700 0.019 0.000 2.236 7 N HA 0.216 4.956 4.740 0.000 0.000 0.196 7 N C 1.509 177.036 175.510 0.028 0.000 1.114 7 N CA 0.529 53.593 53.050 0.023 0.000 0.859 7 N CB 0.069 38.574 38.487 0.029 0.000 0.982 7 N HN 0.324 nan 8.380 nan 0.000 0.493 8 G N -1.977 106.840 108.800 0.028 0.000 2.234 8 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 8 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 8 G C 0.215 175.142 174.900 0.045 0.000 0.987 8 G CA 0.620 45.739 45.100 0.032 0.000 0.625 8 G HN 0.914 nan 8.290 nan 0.000 0.532 9 Q N 0.674 120.508 119.800 0.057 0.000 2.230 9 Q HA 0.799 5.139 4.340 0.000 0.000 0.248 9 Q C 0.352 176.407 176.000 0.091 0.000 0.915 9 Q CA -0.545 55.308 55.803 0.083 0.000 0.900 9 Q CB 0.984 29.778 28.738 0.094 0.000 1.229 9 Q HN 0.817 nan 8.270 nan 0.000 0.439 10 L N 1.990 123.281 121.223 0.112 0.000 2.485 10 L HA 0.197 4.537 4.340 0.000 0.000 0.275 10 L C 0.625 177.545 176.870 0.084 0.000 1.207 10 L CA 0.963 55.844 54.840 0.069 0.000 0.855 10 L CB 1.102 43.179 42.059 0.029 0.000 1.114 10 L HN 0.919 nan 8.230 nan 0.000 0.485 11 Q N 2.578 122.405 119.800 0.046 0.000 2.347 11 Q HA 0.280 4.620 4.340 0.000 0.000 0.271 11 Q C -1.888 174.203 176.000 0.151 0.000 1.064 11 Q CA -0.772 55.103 55.803 0.119 0.000 0.800 11 Q CB 1.834 30.641 28.738 0.115 0.000 1.304 11 Q HN 0.522 nan 8.270 nan 0.000 0.438 12 Y N 3.834 124.178 120.300 0.073 0.000 2.361 12 Y HA 0.614 5.164 4.550 -0.000 0.000 0.332 12 Y C -1.563 174.479 175.900 0.236 0.000 1.101 12 Y CA -0.484 57.646 58.100 0.050 0.000 1.137 12 Y CB 0.964 39.449 38.460 0.041 0.000 1.207 12 Y HN 0.707 nan 8.280 nan 0.000 0.463 13 W N 8.168 128.898 121.300 -0.951 0.000 3.256 13 W HA 0.728 5.388 4.660 -0.000 0.000 0.324 13 W C -3.329 172.573 176.519 -1.028 0.000 1.196 13 W CA -2.328 54.581 57.345 -0.726 0.000 1.206 13 W CB 0.923 30.193 29.460 -0.316 0.000 1.385 13 W HN 0.415 nan 8.180 nan 0.000 0.522 14 P HA 0.272 nan 4.420 nan 0.000 0.276 14 P C -0.601 176.438 177.300 -0.435 0.000 1.252 14 P CA -0.099 62.658 63.100 -0.572 0.000 0.802 14 P CB 1.101 32.755 31.700 -0.078 0.000 1.035 15 F N -0.065 119.729 119.950 -0.261 0.000 2.563 15 F HA 0.010 4.537 4.527 0.000 0.000 0.363 15 F C 1.852 177.597 175.800 -0.092 0.000 1.123 15 F CA 0.293 58.182 58.000 -0.185 0.000 1.307 15 F CB 0.365 39.264 39.000 -0.168 0.000 1.115 15 F HN 0.197 nan 8.300 nan 0.000 0.592 16 S N 1.688 117.499 115.700 0.184 0.000 2.531 16 S HA 0.038 4.508 4.470 0.000 0.000 0.279 16 S C 1.205 175.779 174.600 -0.043 0.000 1.305 16 S CA -0.294 57.952 58.200 0.076 0.000 1.058 16 S CB 0.800 64.042 63.200 0.070 0.000 0.899 16 S HN 0.772 nan 8.310 nan 0.000 0.493 17 S N 4.212 119.897 115.700 -0.024 0.000 2.419 17 S HA -0.094 4.376 4.470 0.000 0.000 0.233 17 S C 1.910 176.453 174.600 -0.096 0.000 1.016 17 S CA 1.414 59.560 58.200 -0.090 0.000 0.974 17 S CB -0.631 62.623 63.200 0.089 0.000 0.786 17 S HN 0.649 nan 8.310 nan 0.000 0.492 18 S N 2.106 117.776 115.700 -0.051 0.000 2.359 18 S HA -0.124 4.346 4.470 0.000 0.000 0.224 18 S C 1.596 176.027 174.600 -0.280 0.000 1.035 18 S CA 1.530 59.681 58.200 -0.082 0.000 1.018 18 S CB -0.630 62.535 63.200 -0.059 0.000 0.876 18 S HN 0.605 nan 8.310 nan 0.000 0.448 19 D N 1.217 121.342 120.400 -0.459 0.000 2.117 19 D HA -0.023 4.617 4.640 0.000 0.000 0.197 19 D C 1.946 177.400 176.300 -1.411 0.000 0.987 19 D CA 0.763 54.155 54.000 -1.014 0.000 0.829 19 D CB -0.327 39.833 40.800 -1.065 0.000 0.961 19 D HN 0.312 nan 8.370 nan 0.000 0.460 20 L N -0.428 120.233 121.223 -0.936 0.000 2.027 20 L HA -0.178 4.162 4.340 0.000 0.000 0.206 20 L C 2.483 179.118 176.870 -0.392 0.000 1.074 20 L CA 1.107 55.562 54.840 -0.642 0.000 0.745 20 L CB -0.557 41.110 42.059 -0.653 0.000 0.898 20 L HN 0.094 nan 8.230 nan 0.000 0.433 21 Y N -0.365 119.823 120.300 -0.185 0.000 2.263 21 Y HA -0.167 4.383 4.550 0.000 0.000 0.292 21 Y C 2.561 178.412 175.900 -0.082 0.000 1.130 21 Y CA 0.578 58.621 58.100 -0.096 0.000 1.179 21 Y CB -0.299 38.115 38.460 -0.077 0.000 0.998 21 Y HN 0.234 nan 8.280 nan 0.000 0.532 22 N N -0.412 118.267 118.700 -0.036 0.000 2.043 22 N HA -0.209 4.531 4.740 0.000 0.000 0.193 22 N C 1.469 177.023 175.510 0.073 0.000 1.037 22 N CA 1.501 54.530 53.050 -0.034 0.000 0.851 22 N CB -0.696 37.702 38.487 -0.149 0.000 1.027 22 N HN 0.369 nan 8.380 nan 0.000 0.422 23 W N 1.856 123.137 121.300 -0.031 0.000 2.321 23 W HA -0.097 4.563 4.660 0.000 0.000 0.306 23 W C 2.327 178.829 176.519 -0.029 0.000 1.217 23 W CA 0.700 58.014 57.345 -0.052 0.000 1.257 23 W CB -1.045 28.340 29.460 -0.123 0.000 1.145 23 W HN 0.237 nan 8.180 nan 0.000 0.509 24 K N 0.426 120.946 120.400 0.200 0.000 2.002 24 K HA -0.179 4.141 4.320 0.000 0.000 0.209 24 K C 1.704 178.374 176.600 0.117 0.000 1.048 24 K CA 1.806 58.177 56.287 0.141 0.000 0.930 24 K CB -0.346 32.243 32.500 0.148 0.000 0.714 24 K HN -0.098 nan 8.250 nan 0.000 0.438 25 N N 1.133 119.901 118.700 0.113 0.000 2.223 25 N HA -0.123 4.617 4.740 0.000 0.000 0.185 25 N C 0.696 176.249 175.510 0.072 0.000 1.016 25 N CA 0.988 54.086 53.050 0.080 0.000 0.863 25 N CB -0.273 38.254 38.487 0.066 0.000 0.983 25 N HN 0.328 nan 8.380 nan 0.000 0.429 26 N N 0.709 119.462 118.700 0.090 0.000 2.276 26 N HA 0.092 4.832 4.740 0.000 0.000 0.212 26 N C -0.565 174.988 175.510 0.072 0.000 1.127 26 N CA 0.106 53.204 53.050 0.079 0.000 0.834 26 N CB 0.392 38.936 38.487 0.096 0.000 1.014 26 N HN 0.252 nan 8.380 nan 0.000 0.491 27 N N 0.875 119.616 118.700 0.070 0.000 2.455 27 N HA 0.380 5.120 4.740 0.000 0.000 0.278 27 N C -2.729 172.808 175.510 0.045 0.000 1.291 27 N CA -0.940 52.142 53.050 0.052 0.000 0.780 27 N CB 2.417 40.936 38.487 0.054 0.000 1.520 27 N HN -0.071 nan 8.380 nan 0.000 0.486 28 P HA 0.054 nan 4.420 nan 0.000 0.274 28 P C 0.123 177.449 177.300 0.044 0.000 1.231 28 P CA -0.162 62.954 63.100 0.027 0.000 0.790 28 P CB 0.376 32.080 31.700 0.006 0.000 0.951 29 S N 1.308 117.038 115.700 0.050 0.000 2.563 29 S HA -0.099 4.371 4.470 0.000 0.000 0.269 29 S C 1.083 175.744 174.600 0.102 0.000 1.364 29 S CA -0.273 57.977 58.200 0.082 0.000 1.010 29 S CB -0.293 62.949 63.200 0.070 0.000 0.877 29 S HN 0.401 nan 8.310 nan 0.000 0.549 30 F N 2.087 122.032 119.950 -0.008 0.000 2.161 30 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 30 F C 2.458 178.251 175.800 -0.012 0.000 1.089 30 F CA 2.057 60.048 58.000 -0.014 0.000 1.282 30 F CB -0.822 38.168 39.000 -0.016 0.000 1.010 30 F HN 0.654 nan 8.300 nan 0.000 0.485 31 S N -0.213 115.480 115.700 -0.010 0.000 2.362 31 S HA -0.145 4.325 4.470 0.000 0.000 0.221 31 S C 1.762 176.296 174.600 -0.110 0.000 1.032 31 S CA 1.193 59.340 58.200 -0.089 0.000 0.973 31 S CB -0.305 62.900 63.200 0.008 0.000 0.849 31 S HN 0.426 nan 8.310 nan 0.000 0.465 32 E N 0.688 120.853 120.200 -0.059 0.000 2.130 32 E HA -0.120 4.230 4.350 0.000 0.000 0.196 32 E C 0.257 176.807 176.600 -0.084 0.000 0.998 32 E CA 1.214 57.581 56.400 -0.055 0.000 0.806 32 E CB 0.145 29.831 29.700 -0.024 0.000 0.738 32 E HN 0.179 nan 8.360 nan 0.000 0.459 33 D N -2.155 118.177 120.400 -0.113 0.000 2.752 33 D HA 0.086 4.726 4.640 0.000 0.000 0.242 33 D C -2.323 173.860 176.300 -0.195 0.000 1.295 33 D CA -1.517 52.407 54.000 -0.126 0.000 0.846 33 D CB 0.697 41.456 40.800 -0.068 0.000 1.454 33 D HN -0.215 nan 8.370 nan 0.000 0.535 34 P HA -0.013 nan 4.420 nan 0.000 0.219 34 P C 1.442 178.591 177.300 -0.251 0.000 1.146 34 P CA 0.913 63.599 63.100 -0.689 0.000 0.808 34 P CB 0.320 31.370 31.700 -1.083 0.000 0.779 35 G N -0.270 108.436 108.800 -0.158 0.000 2.443 35 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 35 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 35 G C 1.756 176.639 174.900 -0.029 0.000 1.131 35 G CA 0.531 45.592 45.100 -0.065 0.000 0.775 35 G HN 0.146 nan 8.290 nan 0.000 0.547 36 K N 0.418 120.797 120.400 -0.034 0.000 2.031 36 K HA 0.207 4.527 4.320 0.000 0.000 0.205 36 K C 2.491 179.090 176.600 -0.001 0.000 1.049 36 K CA 0.498 56.775 56.287 -0.016 0.000 0.939 36 K CB -0.761 31.730 32.500 -0.015 0.000 0.717 36 K HN 0.324 nan 8.250 nan 0.000 0.438 37 L N 0.703 121.950 121.223 0.041 0.000 2.131 37 L HA -0.176 4.164 4.340 0.000 0.000 0.210 37 L C 2.017 178.915 176.870 0.047 0.000 1.092 37 L CA 1.337 56.216 54.840 0.065 0.000 0.759 37 L CB -0.396 41.776 42.059 0.188 0.000 0.903 37 L HN 0.209 nan 8.230 nan 0.000 0.435 38 T N -0.431 114.183 114.554 0.100 0.000 2.737 38 T HA -0.120 4.230 4.350 0.000 0.000 0.265 38 T C 1.947 176.644 174.700 -0.004 0.000 1.038 38 T CA 1.207 63.353 62.100 0.078 0.000 1.144 38 T CB -0.159 68.783 68.868 0.124 0.000 0.866 38 T HN 0.445 nan 8.240 nan 0.000 0.434 39 A N 1.021 123.831 122.820 -0.017 0.000 1.972 39 A HA 0.060 4.380 4.320 0.000 0.000 0.219 39 A C 2.263 179.799 177.584 -0.081 0.000 1.169 39 A CA 1.082 53.096 52.037 -0.038 0.000 0.635 39 A CB -0.769 18.214 19.000 -0.029 0.000 0.810 39 A HN 0.491 nan 8.150 nan 0.000 0.446 40 L N -0.590 120.564 121.223 -0.115 0.000 2.027 40 L HA -0.110 4.230 4.340 0.000 0.000 0.206 40 L C 2.345 179.037 176.870 -0.297 0.000 1.074 40 L CA 1.597 56.299 54.840 -0.230 0.000 0.745 40 L CB -0.242 41.651 42.059 -0.276 0.000 0.898 40 L HN 0.401 nan 8.230 nan 0.000 0.433 41 I N -0.003 120.430 120.570 -0.227 0.000 2.226 41 I HA -0.318 3.852 4.170 0.000 0.000 0.245 41 I C 2.527 178.560 176.117 -0.140 0.000 1.100 41 I CA 1.656 62.825 61.300 -0.219 0.000 1.374 41 I CB -0.375 37.534 38.000 -0.151 0.000 1.057 41 I HN 0.412 nan 8.210 nan 0.000 0.413 42 E N 0.499 120.646 120.200 -0.089 0.000 2.070 42 E HA -0.283 4.067 4.350 0.000 0.000 0.197 42 E C 2.287 178.862 176.600 -0.043 0.000 1.004 42 E CA 1.880 58.252 56.400 -0.047 0.000 0.805 42 E CB -0.067 29.616 29.700 -0.030 0.000 0.744 42 E HN 0.320 nan 8.360 nan 0.000 0.451 43 S N -0.754 114.905 115.700 -0.068 0.000 2.348 43 S HA -0.136 4.334 4.470 0.000 0.000 0.221 43 S C 1.994 176.591 174.600 -0.004 0.000 1.033 43 S CA 1.254 59.432 58.200 -0.036 0.000 1.010 43 S CB -0.253 62.917 63.200 -0.049 0.000 0.891 43 S HN 0.262 nan 8.310 nan 0.000 0.442 44 V N 2.456 122.312 119.914 -0.096 0.000 2.392 44 V HA -0.183 3.937 4.120 0.000 0.000 0.249 44 V C 2.282 178.443 176.094 0.111 0.000 1.059 44 V CA 1.770 64.061 62.300 -0.015 0.000 1.051 44 V CB -0.777 30.810 31.823 -0.393 0.000 0.658 44 V HN 0.467 nan 8.190 nan 0.000 0.455 45 L N -0.478 120.769 121.223 0.039 0.000 2.043 45 L HA -0.218 4.122 4.340 0.000 0.000 0.212 45 L C 2.558 179.486 176.870 0.097 0.000 1.075 45 L CA 2.084 56.973 54.840 0.081 0.000 0.752 45 L CB -1.083 41.009 42.059 0.055 0.000 0.891 45 L HN 0.347 nan 8.230 nan 0.000 0.432 46 T N -1.265 113.336 114.554 0.078 0.000 2.698 46 T HA -0.144 4.206 4.350 0.000 0.000 0.260 46 T C 1.967 176.724 174.700 0.095 0.000 1.044 46 T CA 1.909 64.053 62.100 0.075 0.000 1.149 46 T CB -0.351 68.548 68.868 0.051 0.000 0.864 46 T HN 0.555 nan 8.240 nan 0.000 0.419 47 T N -0.155 114.474 114.554 0.126 0.000 2.867 47 T HA -0.122 4.228 4.350 0.000 0.000 0.268 47 T C 1.569 176.288 174.700 0.031 0.000 1.057 47 T CA 1.335 63.492 62.100 0.095 0.000 1.136 47 T CB -0.457 68.487 68.868 0.127 0.000 0.874 47 T HN 0.457 nan 8.240 nan 0.000 0.466 48 H N 0.449 119.588 119.070 0.115 0.000 2.592 48 H HA 0.401 4.957 4.556 0.000 0.000 0.265 48 H C 0.747 176.042 175.328 -0.056 0.000 0.955 48 H CA -0.085 56.007 56.048 0.074 0.000 1.175 48 H CB 0.075 29.955 29.762 0.197 0.000 1.433 48 H HN 0.333 nan 8.280 nan 0.000 0.537 49 Q N 0.643 120.503 119.800 0.101 0.000 2.439 49 Q HA -0.132 4.208 4.340 0.000 0.000 0.325 49 Q C -2.387 173.620 176.000 0.011 0.000 1.372 49 Q CA -0.187 55.646 55.803 0.049 0.000 0.909 49 Q CB -0.675 28.076 28.738 0.021 0.000 1.167 49 Q HN 0.415 nan 8.270 nan 0.000 0.418 50 P HA -0.010 nan 4.420 nan 0.000 0.271 50 P C 0.308 177.667 177.300 0.098 0.000 1.218 50 P CA 0.303 63.414 63.100 0.018 0.000 0.780 50 P CB 0.748 32.525 31.700 0.129 0.000 0.901 51 T N -1.038 113.576 114.554 0.100 0.000 2.732 51 T HA 0.038 4.388 4.350 0.000 0.000 0.287 51 T C 0.945 175.730 174.700 0.141 0.000 0.993 51 T CA -0.467 61.734 62.100 0.167 0.000 0.966 51 T CB 0.111 69.059 68.868 0.133 0.000 1.047 51 T HN 0.490 nan 8.240 nan 0.000 0.527 52 W N 0.733 121.990 121.300 -0.072 0.000 2.335 52 W HA -0.141 4.519 4.660 -0.000 0.000 0.311 52 W C 1.915 178.325 176.519 -0.181 0.000 1.213 52 W CA 1.943 59.103 57.345 -0.308 0.000 1.274 52 W CB -0.452 28.620 29.460 -0.647 0.000 1.148 52 W HN 0.766 nan 8.180 nan 0.000 0.498 53 D N 0.081 120.514 120.400 0.055 0.000 2.117 53 D HA -0.209 4.431 4.640 0.000 0.000 0.197 53 D C 1.568 177.804 176.300 -0.107 0.000 0.987 53 D CA 1.906 55.867 54.000 -0.064 0.000 0.829 53 D CB -0.492 40.351 40.800 0.073 0.000 0.961 53 D HN 0.222 nan 8.370 nan 0.000 0.460 54 D N 0.342 120.741 120.400 -0.001 0.000 2.123 54 D HA -0.124 4.516 4.640 0.000 0.000 0.196 54 D C 2.266 178.657 176.300 0.151 0.000 0.992 54 D CA 0.575 54.637 54.000 0.104 0.000 0.833 54 D CB -0.549 40.243 40.800 -0.013 0.000 0.954 54 D HN 0.237 nan 8.370 nan 0.000 0.455 55 C N 1.035 120.335 119.300 0.000 0.000 2.425 55 C HA -0.091 4.369 4.460 0.000 0.000 0.277 55 C C 2.591 177.490 174.990 -0.151 0.000 1.280 55 C CA 0.315 59.319 59.018 -0.025 0.000 1.744 55 C CB -0.616 27.149 27.740 0.041 0.000 1.989 55 C HN 0.357 nan 8.230 nan 0.000 0.491 56 Q N 0.694 120.294 119.800 -0.333 0.000 2.079 56 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 56 Q C 2.100 178.005 176.000 -0.160 0.000 0.974 56 Q CA 1.427 57.030 55.803 -0.334 0.000 0.840 56 Q CB -0.624 27.810 28.738 -0.507 0.000 0.898 56 Q HN 0.734 nan 8.270 nan 0.000 0.430 57 Q N 0.279 120.027 119.800 -0.087 0.000 2.020 57 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 57 Q C 2.354 178.300 176.000 -0.089 0.000 0.982 57 Q CA 0.835 56.614 55.803 -0.040 0.000 0.838 57 Q CB -0.196 28.586 28.738 0.073 0.000 0.899 57 Q HN 0.305 nan 8.270 nan 0.000 0.423 58 L N 0.439 121.615 121.223 -0.079 0.000 2.021 58 L HA -0.279 4.061 4.340 0.000 0.000 0.215 58 L C 2.312 179.103 176.870 -0.131 0.000 1.074 58 L CA 1.338 56.084 54.840 -0.158 0.000 0.760 58 L CB -0.302 41.686 42.059 -0.119 0.000 0.889 58 L HN 0.314 nan 8.230 nan 0.000 0.433 59 L N -1.542 119.612 121.223 -0.114 0.000 2.095 59 L HA -0.052 4.288 4.340 0.000 0.000 0.204 59 L C 2.622 179.434 176.870 -0.097 0.000 1.080 59 L CA 1.008 55.778 54.840 -0.117 0.000 0.759 59 L CB -0.965 41.026 42.059 -0.113 0.000 0.914 59 L HN 0.279 nan 8.230 nan 0.000 0.439 60 G N -0.531 108.217 108.800 -0.086 0.000 2.440 60 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 60 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 60 G C 1.581 176.455 174.900 -0.043 0.000 1.154 60 G CA 1.486 46.551 45.100 -0.058 0.000 0.767 60 G HN 0.287 nan 8.290 nan 0.000 0.552 61 T N 0.793 115.306 114.554 -0.068 0.000 2.937 61 T HA 0.151 4.501 4.350 0.000 0.000 0.260 61 T C 2.297 176.982 174.700 -0.024 0.000 1.051 61 T CA 0.343 62.408 62.100 -0.058 0.000 1.141 61 T CB -0.021 68.740 68.868 -0.179 0.000 0.879 61 T HN 0.118 nan 8.240 nan 0.000 0.459 62 L N 0.158 121.352 121.223 -0.048 0.000 2.375 62 L HA 0.317 4.657 4.340 0.000 0.000 0.215 62 L C 0.385 177.244 176.870 -0.018 0.000 1.108 62 L CA 0.565 55.391 54.840 -0.024 0.000 0.830 62 L CB -0.087 41.939 42.059 -0.055 0.000 0.959 62 L HN 0.165 nan 8.230 nan 0.000 0.457 63 L N -0.623 120.572 121.223 -0.046 0.000 2.341 63 L HA 0.371 4.711 4.340 0.000 0.000 0.267 63 L C 0.457 177.319 176.870 -0.014 0.000 1.009 63 L CA -0.661 54.150 54.840 -0.050 0.000 0.819 63 L CB 1.971 43.941 42.059 -0.148 0.000 1.323 63 L HN 0.015 nan 8.230 nan 0.000 0.425 64 T N -1.733 112.829 114.554 0.012 0.000 2.766 64 T HA 0.128 4.478 4.350 0.000 0.000 0.295 64 T C 1.346 176.049 174.700 0.006 0.000 1.024 64 T CA 0.076 62.188 62.100 0.020 0.000 1.018 64 T CB 1.241 70.133 68.868 0.040 0.000 1.002 64 T HN 0.740 nan 8.240 nan 0.000 0.532 65 G N 0.688 109.495 108.800 0.012 0.000 2.440 65 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 65 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 65 G C 1.200 176.107 174.900 0.011 0.000 1.154 65 G CA 1.035 46.141 45.100 0.009 0.000 0.767 65 G HN 0.857 nan 8.290 nan 0.000 0.552 66 E N 1.094 121.307 120.200 0.021 0.000 2.006 66 E HA -0.031 4.319 4.350 0.000 0.000 0.192 66 E C 2.272 178.887 176.600 0.025 0.000 0.993 66 E CA 1.283 57.699 56.400 0.027 0.000 0.808 66 E CB -0.541 29.181 29.700 0.037 0.000 0.764 66 E HN 0.541 nan 8.360 nan 0.000 0.449 67 E N 0.926 121.148 120.200 0.036 0.000 2.114 67 E HA -0.300 4.050 4.350 0.000 0.000 0.199 67 E C 2.022 178.575 176.600 -0.078 0.000 1.008 67 E CA 1.601 58.016 56.400 0.025 0.000 0.810 67 E CB -0.188 29.550 29.700 0.064 0.000 0.739 67 E HN 0.185 nan 8.360 nan 0.000 0.456 68 K N 0.643 121.001 120.400 -0.069 0.000 2.057 68 K HA -0.252 4.068 4.320 0.000 0.000 0.207 68 K C 2.220 178.803 176.600 -0.029 0.000 1.049 68 K CA 1.454 57.696 56.287 -0.075 0.000 0.931 68 K CB 0.067 32.537 32.500 -0.050 0.000 0.714 68 K HN -0.075 nan 8.250 nan 0.000 0.440 69 Q N 0.492 120.291 119.800 -0.002 0.000 2.172 69 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 69 Q C 1.952 177.963 176.000 0.018 0.000 0.964 69 Q CA 1.276 57.092 55.803 0.021 0.000 0.855 69 Q CB -0.012 28.742 28.738 0.027 0.000 0.918 69 Q HN 0.259 nan 8.270 nan 0.000 0.444 70 R N -0.863 119.644 120.500 0.011 0.000 2.083 70 R HA -0.128 4.212 4.340 0.000 0.000 0.237 70 R C 1.904 178.198 176.300 -0.009 0.000 1.137 70 R CA 1.668 57.778 56.100 0.016 0.000 0.951 70 R CB -0.246 30.083 30.300 0.049 0.000 0.851 70 R HN 0.169 nan 8.270 nan 0.000 0.434 71 V N 1.223 121.107 119.914 -0.050 0.000 2.427 71 V HA -0.234 3.886 4.120 0.000 0.000 0.248 71 V C 2.346 178.398 176.094 -0.072 0.000 1.051 71 V CA 1.577 63.821 62.300 -0.094 0.000 1.048 71 V CB -0.409 31.295 31.823 -0.197 0.000 0.666 71 V HN 0.345 nan 8.190 nan 0.000 0.456 72 L N -0.932 120.296 121.223 0.009 0.000 2.046 72 L HA -0.169 4.171 4.340 0.000 0.000 0.208 72 L C 2.499 179.392 176.870 0.037 0.000 1.077 72 L CA 1.372 56.287 54.840 0.125 0.000 0.747 72 L CB -0.536 41.639 42.059 0.195 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 L N -0.234 120.999 121.223 0.017 0.000 1.978 73 L HA -0.270 4.070 4.340 0.000 0.000 0.218 73 L C 2.837 179.671 176.870 -0.060 0.000 1.075 73 L CA 1.676 56.514 54.840 -0.004 0.000 0.767 73 L CB -0.532 41.529 42.059 0.005 0.000 0.890 73 L HN 0.384 nan 8.230 nan 0.000 0.434 74 E N -0.350 119.800 120.200 -0.083 0.000 2.107 74 E HA -0.143 4.207 4.350 0.000 0.000 0.191 74 E C 2.164 178.643 176.600 -0.203 0.000 0.982 74 E CA 1.130 57.467 56.400 -0.104 0.000 0.809 74 E CB -0.202 29.457 29.700 -0.070 0.000 0.756 74 E HN 0.480 nan 8.360 nan 0.000 0.459 75 A N 1.599 124.209 122.820 -0.349 0.000 1.917 75 A HA -0.226 4.094 4.320 0.000 0.000 0.219 75 A C 2.211 179.437 177.584 -0.598 0.000 1.182 75 A CA 1.734 53.364 52.037 -0.678 0.000 0.633 75 A CB -0.454 17.695 19.000 -1.419 0.000 0.819 75 A HN 0.104 nan 8.150 nan 0.000 0.448 76 R N -0.845 119.421 120.500 -0.391 0.000 2.119 76 R HA 0.009 4.349 4.340 0.000 0.000 0.222 76 R C 2.046 178.303 176.300 -0.072 0.000 1.088 76 R CA 1.287 57.302 56.100 -0.142 0.000 0.984 76 R CB -0.145 30.170 30.300 0.024 0.000 0.884 76 R HN 0.465 nan 8.270 nan 0.000 0.447 77 K N -0.003 120.350 120.400 -0.079 0.000 2.283 77 K HA -0.025 4.295 4.320 0.000 0.000 0.202 77 K C 1.406 177.973 176.600 -0.054 0.000 1.048 77 K CA 1.170 57.428 56.287 -0.048 0.000 0.948 77 K CB 0.196 32.672 32.500 -0.040 0.000 0.742 77 K HN 0.115 nan 8.250 nan 0.000 0.458 78 A N 0.729 123.494 122.820 -0.091 0.000 2.337 78 A HA 0.119 4.439 4.320 0.000 0.000 0.227 78 A C 0.254 177.808 177.584 -0.050 0.000 1.259 78 A CA -0.231 51.761 52.037 -0.074 0.000 0.870 78 A CB 0.110 19.050 19.000 -0.099 0.000 0.927 78 A HN -0.032 nan 8.150 nan 0.000 0.497 79 V N 1.696 121.593 119.914 -0.029 0.000 2.637 79 V HA 0.255 4.375 4.120 0.000 0.000 0.296 79 V C 0.108 176.213 176.094 0.018 0.000 1.046 79 V CA -0.244 62.064 62.300 0.014 0.000 1.066 79 V CB 0.586 32.443 31.823 0.057 0.000 0.968 79 V HN 0.453 nan 8.190 nan 0.000 0.483 80 R N 2.742 123.257 120.500 0.024 0.000 2.589 80 R HA 0.603 4.943 4.340 0.000 0.000 0.293 80 R C 0.409 176.725 176.300 0.026 0.000 0.963 80 R CA -0.576 55.535 56.100 0.018 0.000 0.905 80 R CB 1.341 31.647 30.300 0.009 0.000 1.144 80 R HN 0.854 nan 8.270 nan 0.000 0.459 81 G N 0.756 109.569 108.800 0.021 0.000 2.611 81 G HA2 -0.040 3.920 3.960 0.000 0.000 0.273 81 G HA3 -0.040 3.920 3.960 0.000 0.000 0.273 81 G C 0.570 175.479 174.900 0.015 0.000 1.305 81 G CA -0.398 44.715 45.100 0.022 0.000 1.010 81 G HN 0.458 nan 8.290 nan 0.000 0.509 82 N N 0.429 119.136 118.700 0.012 0.000 2.381 82 N HA -0.096 4.644 4.740 0.000 0.000 0.182 82 N C 1.738 177.249 175.510 0.002 0.000 1.025 82 N CA 1.368 54.421 53.050 0.005 0.000 0.888 82 N CB -0.106 38.384 38.487 0.004 0.000 0.965 82 N HN 0.670 nan 8.380 nan 0.000 0.438 83 D N -0.698 119.705 120.400 0.004 0.000 2.350 83 D HA 0.009 4.649 4.640 0.000 0.000 0.216 83 D C 1.287 177.588 176.300 0.001 0.000 0.968 83 D CA 0.963 54.964 54.000 0.003 0.000 0.894 83 D CB -0.549 40.253 40.800 0.004 0.000 0.909 83 D HN 0.214 nan 8.370 nan 0.000 0.520 84 G N -0.070 108.731 108.800 0.002 0.000 2.159 84 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 84 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 84 G C 0.229 175.130 174.900 0.001 0.000 0.977 84 G CA 0.130 45.230 45.100 0.001 0.000 0.652 84 G HN 0.497 nan 8.290 nan 0.000 0.531 85 R N 0.308 120.810 120.500 0.003 0.000 2.596 85 R HA 0.487 4.827 4.340 0.000 0.000 0.267 85 R C -2.476 173.827 176.300 0.005 0.000 1.026 85 R CA -2.052 54.050 56.100 0.003 0.000 1.087 85 R CB 0.585 30.887 30.300 0.003 0.000 1.132 85 R HN 0.025 nan 8.270 nan 0.000 0.531 86 P HA -0.100 nan 4.420 nan 0.000 0.267 86 P C -0.392 176.914 177.300 0.010 0.000 1.195 86 P CA 0.585 63.687 63.100 0.004 0.000 0.773 86 P CB 0.532 32.232 31.700 0.001 0.000 0.837 87 T N 0.895 115.457 114.554 0.015 0.000 2.923 87 T HA 0.386 4.736 4.350 0.000 0.000 0.311 87 T C -0.526 174.189 174.700 0.024 0.000 1.183 87 T CA -0.376 61.736 62.100 0.021 0.000 1.020 87 T CB 1.010 69.895 68.868 0.028 0.000 1.165 87 T HN 0.122 nan 8.240 nan 0.000 0.482 88 Q N 2.487 122.301 119.800 0.024 0.000 2.112 88 Q HA 0.467 4.807 4.340 0.000 0.000 0.222 88 Q C -0.306 175.713 176.000 0.032 0.000 0.798 88 Q CA -0.084 55.736 55.803 0.027 0.000 1.060 88 Q CB 0.547 29.297 28.738 0.020 0.000 1.184 88 Q HN 0.599 nan 8.270 nan 0.000 0.475 89 L N 2.081 123.324 121.223 0.034 0.000 2.433 89 L HA 0.125 4.465 4.340 0.000 0.000 0.275 89 L C -1.417 175.479 176.870 0.045 0.000 1.128 89 L CA -1.318 53.543 54.840 0.035 0.000 0.875 89 L CB 0.625 42.704 42.059 0.033 0.000 1.171 89 L HN 0.032 nan 8.230 nan 0.000 0.463 90 P HA -0.239 nan 4.420 nan 0.000 0.216 90 P C 1.110 178.442 177.300 0.054 0.000 1.157 90 P CA 1.825 64.954 63.100 0.048 0.000 0.880 90 P CB -0.002 31.720 31.700 0.037 0.000 0.791 91 N N -0.379 118.348 118.700 0.046 0.000 2.149 91 N HA -0.200 4.540 4.740 0.000 0.000 0.188 91 N C 1.599 177.151 175.510 0.070 0.000 1.019 91 N CA 1.407 54.486 53.050 0.049 0.000 0.857 91 N CB -0.956 37.554 38.487 0.038 0.000 0.997 91 N HN 0.207 nan 8.380 nan 0.000 0.426 92 E N -0.079 120.164 120.200 0.071 0.000 2.112 92 E HA -0.052 4.298 4.350 0.000 0.000 0.190 92 E C 1.975 178.645 176.600 0.117 0.000 0.979 92 E CA 0.842 57.295 56.400 0.088 0.000 0.814 92 E CB 0.127 29.868 29.700 0.069 0.000 0.762 92 E HN 0.247 nan 8.360 nan 0.000 0.460 93 V N 2.007 121.987 119.914 0.109 0.000 2.307 93 V HA -0.237 3.883 4.120 0.000 0.000 0.245 93 V C 1.725 177.933 176.094 0.189 0.000 1.045 93 V CA 1.880 64.264 62.300 0.140 0.000 1.024 93 V CB -0.433 31.456 31.823 0.110 0.000 0.651 93 V HN 0.176 nan 8.190 nan 0.000 0.449 94 D N 0.648 121.134 120.400 0.143 0.000 2.117 94 D HA -0.131 4.509 4.640 0.000 0.000 0.197 94 D C 2.215 178.603 176.300 0.146 0.000 0.987 94 D CA 1.703 55.781 54.000 0.129 0.000 0.829 94 D CB -0.318 40.521 40.800 0.065 0.000 0.961 94 D HN 0.446 nan 8.370 nan 0.000 0.460 95 A N 0.657 123.568 122.820 0.151 0.000 1.972 95 A HA 0.029 4.349 4.320 0.000 0.000 0.219 95 A C 2.210 179.972 177.584 0.297 0.000 1.169 95 A CA 2.057 54.200 52.037 0.177 0.000 0.635 95 A CB -0.302 18.800 19.000 0.170 0.000 0.810 95 A HN 0.256 nan 8.150 nan 0.000 0.446 96 A N -2.743 120.276 122.820 0.333 0.000 1.956 96 A HA 0.453 4.773 4.320 0.000 0.000 0.212 96 A C 0.630 178.586 177.584 0.620 0.000 1.188 96 A CA 0.512 52.802 52.037 0.421 0.000 0.675 96 A CB 0.037 19.213 19.000 0.294 0.000 0.845 96 A HN 0.516 nan 8.150 nan 0.000 0.455 97 F N 1.748 121.924 119.950 0.376 0.000 2.622 97 F HA 0.382 4.909 4.527 -0.000 0.000 0.338 97 F C -2.687 173.350 175.800 0.394 0.000 1.334 97 F CA -2.944 55.337 58.000 0.469 0.000 1.179 97 F CB 1.576 40.723 39.000 0.246 0.000 1.471 97 F HN -0.018 nan 8.300 nan 0.000 0.576 98 P HA 0.124 nan 4.420 nan 0.000 0.275 98 P C 0.682 178.027 177.300 0.074 0.000 1.227 98 P CA -0.004 63.108 63.100 0.018 0.000 0.781 98 P CB 1.547 33.075 31.700 -0.288 0.000 0.906 99 L N 0.207 121.489 121.223 0.098 0.000 2.418 99 L HA 0.068 4.408 4.340 0.000 0.000 0.218 99 L C 1.155 178.135 176.870 0.183 0.000 1.125 99 L CA 0.850 55.802 54.840 0.186 0.000 0.835 99 L CB -0.332 41.815 42.059 0.146 0.000 0.953 99 L HN 0.333 nan 8.230 nan 0.000 0.454 100 E N 0.383 120.519 120.200 -0.106 0.000 2.222 100 E HA 0.237 4.587 4.350 0.000 0.000 0.267 100 E C -0.536 175.457 176.600 -1.013 0.000 0.963 100 E CA -0.914 55.292 56.400 -0.324 0.000 0.837 100 E CB 1.267 30.816 29.700 -0.252 0.000 1.183 100 E HN -0.040 nan 8.360 nan 0.000 0.403 101 R N 2.815 122.623 120.500 -1.153 0.000 2.513 101 R HA 0.037 4.377 4.340 0.000 0.000 0.333 101 R C -1.873 173.719 176.300 -1.181 0.000 0.925 101 R CA -0.631 54.542 56.100 -1.544 0.000 1.072 101 R CB -0.114 29.757 30.300 -0.716 0.000 0.914 101 R HN 0.209 nan 8.270 nan 0.000 0.408 102 P HA 0.063 nan 4.420 nan 0.000 0.274 102 P C -1.072 175.700 177.300 -0.881 0.000 1.256 102 P CA -0.295 62.055 63.100 -1.250 0.000 0.795 102 P CB 0.592 30.957 31.700 -2.226 0.000 1.038 103 D N -0.544 119.513 120.400 -0.571 0.000 2.970 103 D HA 0.121 4.761 4.640 0.000 0.000 0.282 103 D C -0.758 175.487 176.300 -0.091 0.000 1.291 103 D CA -0.594 53.227 54.000 -0.299 0.000 0.967 103 D CB -0.554 40.133 40.800 -0.188 0.000 1.017 103 D HN 0.143 nan 8.370 nan 0.000 0.512 104 W N 0.956 122.138 121.300 -0.196 0.000 2.287 104 W HA 0.354 5.014 4.660 0.001 0.000 0.313 104 W C 0.324 176.772 176.519 -0.119 0.000 1.267 104 W CA -0.884 56.391 57.345 -0.116 0.000 1.201 104 W CB 0.522 29.944 29.460 -0.063 0.000 1.196 104 W HN 0.118 nan 8.180 nan 0.000 0.536 105 D N 3.231 123.701 120.400 0.117 0.000 2.427 105 D HA 0.057 4.697 4.640 0.000 0.000 0.226 105 D C 0.588 176.876 176.300 -0.020 0.000 1.076 105 D CA -0.657 53.298 54.000 -0.075 0.000 0.849 105 D CB 0.592 41.349 40.800 -0.071 0.000 1.052 105 D HN 0.324 nan 8.370 nan 0.000 0.515 106 Y N 1.498 121.852 120.300 0.090 0.000 2.680 106 Y HA 0.021 4.571 4.550 -0.000 0.000 0.303 106 Y C 1.774 177.710 175.900 0.060 0.000 1.166 106 Y CA 0.724 58.873 58.100 0.081 0.000 1.344 106 Y CB -1.134 37.382 38.460 0.093 0.000 1.002 106 Y HN 0.251 nan 8.280 nan 0.000 0.537 107 T N -2.221 112.382 114.554 0.081 0.000 3.129 107 T HA 0.142 4.492 4.350 0.000 0.000 0.251 107 T C 0.575 175.312 174.700 0.062 0.000 1.117 107 T CA 0.361 62.515 62.100 0.091 0.000 1.034 107 T CB -0.766 68.111 68.868 0.015 0.000 0.968 107 T HN 0.465 nan 8.240 nan 0.000 0.526 108 T N -1.770 112.818 114.554 0.057 0.000 2.912 108 T HA 0.430 4.780 4.350 0.000 0.000 0.299 108 T C 1.071 175.791 174.700 0.034 0.000 1.052 108 T CA -0.189 61.933 62.100 0.036 0.000 0.996 108 T CB 1.808 70.689 68.868 0.022 0.000 1.070 108 T HN 0.016 nan 8.240 nan 0.000 0.465 109 T N 0.748 115.312 114.554 0.016 0.000 2.737 109 T HA -0.185 4.165 4.350 0.000 0.000 0.269 109 T C 1.549 176.229 174.700 -0.033 0.000 1.040 109 T CA 1.754 63.852 62.100 -0.004 0.000 1.142 109 T CB -0.462 68.398 68.868 -0.014 0.000 0.861 109 T HN 0.878 nan 8.240 nan 0.000 0.456 110 E N 1.547 121.729 120.200 -0.029 0.000 2.051 110 E HA -0.100 4.250 4.350 0.000 0.000 0.192 110 E C 2.541 179.110 176.600 -0.052 0.000 0.991 110 E CA 1.316 57.681 56.400 -0.058 0.000 0.799 110 E CB -0.764 28.935 29.700 -0.001 0.000 0.748 110 E HN 0.516 nan 8.360 nan 0.000 0.449 111 G N 0.871 109.685 108.800 0.024 0.000 2.453 111 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 111 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 111 G C 1.675 176.587 174.900 0.020 0.000 1.201 111 G CA 0.877 46.013 45.100 0.060 0.000 0.784 111 G HN 0.182 nan 8.290 nan 0.000 0.545 112 R N 0.248 120.780 120.500 0.053 0.000 2.113 112 R HA -0.135 4.205 4.340 0.000 0.000 0.244 112 R C 2.455 178.736 176.300 -0.032 0.000 1.142 112 R CA 1.615 57.745 56.100 0.050 0.000 0.953 112 R CB -0.333 30.002 30.300 0.058 0.000 0.860 112 R HN 0.293 nan 8.270 nan 0.000 0.438 113 N N -0.283 118.354 118.700 -0.106 0.000 2.188 113 N HA -0.128 4.612 4.740 0.000 0.000 0.184 113 N C 1.631 176.973 175.510 -0.280 0.000 1.018 113 N CA 1.031 53.977 53.050 -0.173 0.000 0.858 113 N CB -0.442 37.922 38.487 -0.206 0.000 0.989 113 N HN 0.341 nan 8.380 nan 0.000 0.426 114 H N 0.721 119.538 119.070 -0.422 0.000 2.387 114 H HA -0.007 4.549 4.556 0.001 0.000 0.299 114 H C 2.195 177.070 175.328 -0.754 0.000 1.099 114 H CA 0.750 56.290 56.048 -0.847 0.000 1.315 114 H CB -0.186 28.505 29.762 -1.784 0.000 1.380 114 H HN 0.177 nan 8.280 nan 0.000 0.513 115 L N -0.413 120.655 121.223 -0.258 0.000 2.005 115 L HA -0.158 4.182 4.340 0.000 0.000 0.207 115 L C 2.693 179.639 176.870 0.127 0.000 1.072 115 L CA 0.643 55.527 54.840 0.074 0.000 0.744 115 L CB -0.361 41.811 42.059 0.188 0.000 0.895 115 L HN 0.018 nan 8.230 nan 0.000 0.433 116 V N -0.049 119.898 119.914 0.054 0.000 2.233 116 V HA -0.375 3.745 4.120 0.000 0.000 0.252 116 V C 2.401 178.544 176.094 0.081 0.000 1.063 116 V CA 2.109 64.445 62.300 0.059 0.000 1.032 116 V CB -0.694 31.138 31.823 0.015 0.000 0.645 116 V HN 0.354 nan 8.190 nan 0.000 0.446 117 L N -0.692 120.557 121.223 0.043 0.000 2.012 117 L HA -0.225 4.115 4.340 0.000 0.000 0.210 117 L C 2.277 179.268 176.870 0.202 0.000 1.073 117 L CA 2.270 57.157 54.840 0.078 0.000 0.748 117 L CB -1.199 40.876 42.059 0.027 0.000 0.891 117 L HN 0.492 nan 8.230 nan 0.000 0.431 118 Y N 0.434 120.836 120.300 0.170 0.000 2.128 118 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 118 Y C 2.726 178.833 175.900 0.344 0.000 1.154 118 Y CA 2.073 60.399 58.100 0.376 0.000 1.149 118 Y CB -0.167 38.597 38.460 0.507 0.000 0.976 118 Y HN 0.183 nan 8.280 nan 0.000 0.505 119 R N -0.224 120.467 120.500 0.317 0.000 2.081 119 R HA -0.217 4.123 4.340 0.000 0.000 0.235 119 R C 2.309 178.654 176.300 0.075 0.000 1.131 119 R CA 1.914 58.121 56.100 0.178 0.000 0.960 119 R CB -0.482 29.924 30.300 0.177 0.000 0.856 119 R HN 0.498 nan 8.270 nan 0.000 0.436 120 Q N 0.558 120.400 119.800 0.070 0.000 2.061 120 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 120 Q C 2.251 178.242 176.000 -0.016 0.000 0.984 120 Q CA 1.440 57.258 55.803 0.026 0.000 0.846 120 Q CB -0.142 28.612 28.738 0.027 0.000 0.902 120 Q HN 0.342 nan 8.270 nan 0.000 0.421 121 L N 0.208 121.420 121.223 -0.018 0.000 2.056 121 L HA -0.179 4.161 4.340 0.000 0.000 0.207 121 L C 2.395 179.108 176.870 -0.261 0.000 1.078 121 L CA 0.684 55.441 54.840 -0.138 0.000 0.749 121 L CB -0.378 41.611 42.059 -0.116 0.000 0.901 121 L HN 0.308 nan 8.230 nan 0.000 0.433 122 L N -0.326 120.807 121.223 -0.149 0.000 2.079 122 L HA -0.242 4.098 4.340 0.000 0.000 0.210 122 L C 2.480 179.286 176.870 -0.107 0.000 1.081 122 L CA 1.178 55.947 54.840 -0.118 0.000 0.752 122 L CB -0.021 42.017 42.059 -0.036 0.000 0.896 122 L HN 0.230 nan 8.230 nan 0.000 0.433 123 L N -0.013 121.168 121.223 -0.070 0.000 2.072 123 L HA -0.047 4.293 4.340 0.000 0.000 0.205 123 L C 2.599 179.437 176.870 -0.053 0.000 1.079 123 L CA 1.949 56.761 54.840 -0.046 0.000 0.752 123 L CB -0.816 41.230 42.059 -0.022 0.000 0.906 123 L HN 0.220 nan 8.230 nan 0.000 0.436 124 A N -0.230 122.545 122.820 -0.074 0.000 1.908 124 A HA -0.117 4.203 4.320 0.000 0.000 0.218 124 A C 2.333 179.865 177.584 -0.086 0.000 1.181 124 A CA 1.737 53.730 52.037 -0.073 0.000 0.627 124 A CB -1.712 17.235 19.000 -0.088 0.000 0.818 124 A HN 0.552 nan 8.150 nan 0.000 0.445 125 G N 0.021 108.732 108.800 -0.147 0.000 2.545 125 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 125 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 125 G C 1.564 176.425 174.900 -0.066 0.000 1.218 125 G CA 1.229 46.237 45.100 -0.153 0.000 0.787 125 G HN 0.443 nan 8.290 nan 0.000 0.571 126 L N 0.012 121.200 121.223 -0.058 0.000 2.013 126 L HA -0.213 4.128 4.340 0.000 0.000 0.212 126 L C 3.244 180.211 176.870 0.162 0.000 1.073 126 L CA 1.771 56.626 54.840 0.024 0.000 0.753 126 L CB -0.547 41.510 42.059 -0.003 0.000 0.890 126 L HN 0.325 nan 8.230 nan 0.000 0.432 127 Q N -0.481 119.362 119.800 0.071 0.000 2.084 127 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 127 Q C 1.986 178.014 176.000 0.047 0.000 0.978 127 Q CA 1.595 57.432 55.803 0.057 0.000 0.844 127 Q CB -0.125 28.622 28.738 0.015 0.000 0.898 127 Q HN 0.513 nan 8.270 nan 0.000 0.426 128 N N 0.206 118.924 118.700 0.030 0.000 2.290 128 N HA -0.020 4.720 4.740 0.000 0.000 0.179 128 N C 1.514 177.048 175.510 0.040 0.000 1.016 128 N CA 1.142 54.201 53.050 0.015 0.000 0.871 128 N CB -0.288 38.192 38.487 -0.012 0.000 0.987 128 N HN 0.201 nan 8.380 nan 0.000 0.431 129 A N 0.492 123.361 122.820 0.081 0.000 2.019 129 A HA 0.045 4.365 4.320 0.000 0.000 0.219 129 A C 2.244 179.931 177.584 0.173 0.000 1.164 129 A CA 1.716 53.833 52.037 0.135 0.000 0.644 129 A CB -0.946 18.152 19.000 0.164 0.000 0.805 129 A HN 0.345 nan 8.150 nan 0.000 0.449 130 G N -0.760 108.135 108.800 0.159 0.000 2.464 130 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 130 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 130 G C 1.733 176.567 174.900 -0.110 0.000 1.138 130 G CA 0.568 45.611 45.100 -0.094 0.000 0.793 130 G HN 0.566 nan 8.290 nan 0.000 0.539 131 R N 0.828 121.306 120.500 -0.037 0.000 2.062 131 R HA 0.172 4.512 4.340 0.000 0.000 0.229 131 R C 2.174 178.457 176.300 -0.028 0.000 1.128 131 R CA 0.729 56.806 56.100 -0.038 0.000 0.960 131 R CB -0.664 29.623 30.300 -0.021 0.000 0.855 131 R HN 0.408 nan 8.270 nan 0.000 0.432 132 S N 0.000 115.697 115.700 -0.005 0.000 2.498 132 S HA 0.000 4.470 4.470 0.000 0.000 0.327 132 S CA 0.000 58.202 58.200 0.003 0.000 1.107 132 S CB 0.000 63.210 63.200 0.017 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517