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 3pcr_1_B DATA FIRST_RESID 15 DATA SEQUENCE RILXLGLDAA GKTTILYKLK LGQSVTTIPT VGFNVETVTY KNVKFNVWDV DATA SEQUENCE GGQDKIRPLW RHYYTGTQGL IFVVDCADRD RIDEARQELH RIINDREXRD DATA SEQUENCE AIILIFANKQ DLPDAXKPHE IQEKLGLTRI RDRNWYVQPS CATSGDGLYE DATA SEQUENCE GLTWLTSNY 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.423 176.300 0.206 0.000 0.893 15 R CA 0.000 56.216 56.100 0.193 0.000 0.921 15 R CB 0.000 30.418 30.300 0.197 0.000 0.687 16 I N 4.962 125.702 120.570 0.283 0.000 2.525 16 I HA 0.477 4.647 4.170 -0.001 0.000 0.301 16 I C -0.177 176.143 176.117 0.338 0.000 0.992 16 I CA -0.942 60.515 61.300 0.262 0.000 1.162 16 I CB 1.674 39.831 38.000 0.262 0.000 1.332 16 I HN 0.621 nan 8.210 nan 0.000 0.458 20 G N 0.654 109.053 108.800 -0.669 0.000 2.328 20 G HA2 0.436 4.396 3.960 -0.001 0.000 0.295 20 G HA3 0.436 4.396 3.960 -0.001 0.000 0.295 20 G C -1.733 173.010 174.900 -0.262 0.000 1.413 20 G CA -1.001 43.660 45.100 -0.731 0.000 0.817 20 G HN 0.427 nan 8.290 nan 0.000 0.546 21 L N 1.150 122.303 121.223 -0.117 0.000 2.473 21 L HA 0.251 4.591 4.340 -0.001 0.000 0.268 21 L C 0.846 177.734 176.870 0.030 0.000 1.215 21 L CA -0.720 54.174 54.840 0.090 0.000 0.823 21 L CB 0.356 42.467 42.059 0.086 0.000 1.099 21 L HN 0.820 nan 8.230 nan 0.000 0.483 22 D N 1.269 121.723 120.400 0.091 0.000 2.390 22 D HA 0.072 4.711 4.640 -0.001 0.000 0.236 22 D C 0.738 177.043 176.300 0.008 0.000 1.189 22 D CA 0.300 54.331 54.000 0.052 0.000 0.887 22 D CB 0.713 41.554 40.800 0.070 0.000 1.198 22 D HN 0.780 nan 8.370 nan 0.000 0.444 23 A N 0.032 122.848 122.820 -0.006 0.000 2.829 23 A HA -0.170 4.150 4.320 -0.001 0.000 0.267 23 A C 1.599 179.159 177.584 -0.040 0.000 1.370 23 A CA 1.756 53.781 52.037 -0.020 0.000 0.900 23 A CB -2.101 16.893 19.000 -0.009 0.000 1.044 23 A HN 1.293 nan 8.150 nan 0.000 0.691 24 A N -1.765 121.017 122.820 -0.064 0.000 1.975 24 A HA 0.489 4.808 4.320 -0.001 0.000 0.215 24 A C 2.453 179.974 177.584 -0.104 0.000 1.170 24 A CA 1.847 53.827 52.037 -0.095 0.000 0.656 24 A CB -0.346 18.563 19.000 -0.153 0.000 0.821 24 A HN 2.665 nan 8.150 nan 0.000 0.449 25 G N -0.853 107.887 108.800 -0.100 0.000 2.151 25 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.140 25 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.140 25 G C 0.755 175.579 174.900 -0.128 0.000 1.020 25 G CA 0.440 45.477 45.100 -0.107 0.000 0.688 25 G HN 0.441 nan 8.290 nan 0.000 0.500 26 K N -0.026 120.299 120.400 -0.124 0.000 1.985 26 K HA -0.069 4.250 4.320 -0.001 0.000 0.210 26 K C 2.467 179.013 176.600 -0.090 0.000 1.047 26 K CA 1.891 58.101 56.287 -0.130 0.000 0.932 26 K CB -0.545 31.873 32.500 -0.138 0.000 0.716 26 K HN 0.239 nan 8.250 nan 0.000 0.439 27 T N 1.353 115.887 114.554 -0.033 0.000 2.699 27 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 27 T C 2.002 176.757 174.700 0.092 0.000 1.036 27 T CA 2.048 64.180 62.100 0.054 0.000 1.147 27 T CB -0.550 68.362 68.868 0.073 0.000 0.862 27 T HN 0.345 nan 8.240 nan 0.000 0.446 28 T N 1.886 116.445 114.554 0.008 0.000 2.746 28 T HA 0.040 4.389 4.350 -0.001 0.000 0.267 28 T C 1.961 176.628 174.700 -0.055 0.000 1.039 28 T CA 0.835 62.931 62.100 -0.007 0.000 1.142 28 T CB -0.358 68.476 68.868 -0.057 0.000 0.866 28 T HN 0.316 nan 8.240 nan 0.000 0.444 29 I N 0.479 120.964 120.570 -0.143 0.000 2.315 29 I HA -0.107 4.063 4.170 -0.001 0.000 0.248 29 I C 2.258 178.239 176.117 -0.227 0.000 1.117 29 I CA 0.630 61.784 61.300 -0.243 0.000 1.404 29 I CB -0.197 37.584 38.000 -0.365 0.000 1.071 29 I HN 0.169 nan 8.210 nan 0.000 0.419 30 L N 0.308 121.414 121.223 -0.194 0.000 2.042 30 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 30 L C 2.007 178.599 176.870 -0.463 0.000 1.076 30 L CA 2.216 56.859 54.840 -0.329 0.000 0.749 30 L CB -0.838 41.014 42.059 -0.346 0.000 0.893 30 L HN 0.211 nan 8.230 nan 0.000 0.432 31 Y N -1.587 118.650 120.300 -0.104 0.000 2.503 31 Y HA 0.021 4.570 4.550 -0.001 0.000 0.278 31 Y C 2.338 178.192 175.900 -0.076 0.000 1.111 31 Y CA 0.517 58.568 58.100 -0.080 0.000 1.270 31 Y CB -0.235 38.185 38.460 -0.068 0.000 1.063 31 Y HN 0.083 nan 8.280 nan 0.000 0.548 32 K N 1.238 121.641 120.400 0.005 0.000 2.103 32 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 32 K C 1.517 178.086 176.600 -0.051 0.000 1.048 32 K CA 1.601 57.868 56.287 -0.034 0.000 0.930 32 K CB -0.625 31.817 32.500 -0.096 0.000 0.716 32 K HN 0.365 nan 8.250 nan 0.000 0.444 33 L N -0.332 120.806 121.223 -0.142 0.000 2.202 33 L HA 0.038 4.377 4.340 -0.001 0.000 0.205 33 L C 2.190 179.015 176.870 -0.075 0.000 1.083 33 L CA 0.725 55.464 54.840 -0.169 0.000 0.790 33 L CB -0.231 41.620 42.059 -0.347 0.000 0.942 33 L HN 0.034 nan 8.230 nan 0.000 0.452 34 K N 0.424 120.748 120.400 -0.127 0.000 2.116 34 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 34 K C 1.714 178.327 176.600 0.022 0.000 1.052 34 K CA 1.545 57.773 56.287 -0.098 0.000 0.952 34 K CB 0.012 32.341 32.500 -0.285 0.000 0.729 34 K HN 0.180 nan 8.250 nan 0.000 0.446 35 L N -2.177 119.088 121.223 0.070 0.000 2.470 35 L HA 0.299 4.638 4.340 -0.001 0.000 0.219 35 L C 1.396 178.305 176.870 0.065 0.000 1.071 35 L CA 0.423 55.315 54.840 0.087 0.000 0.850 35 L CB 0.271 42.401 42.059 0.117 0.000 1.040 35 L HN 0.475 nan 8.230 nan 0.000 0.475 36 G N -0.140 108.700 108.800 0.066 0.000 2.268 36 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.240 36 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.240 36 G C 0.243 175.175 174.900 0.052 0.000 1.010 36 G CA -0.185 44.959 45.100 0.073 0.000 0.618 36 G HN 0.400 nan 8.290 nan 0.000 0.516 37 Q N 0.446 120.271 119.800 0.041 0.000 2.353 37 Q HA 0.623 4.963 4.340 -0.001 0.000 0.268 37 Q C -0.239 175.773 176.000 0.021 0.000 1.045 37 Q CA -0.337 55.481 55.803 0.025 0.000 0.811 37 Q CB 2.163 30.912 28.738 0.017 0.000 1.305 37 Q HN 0.223 nan 8.270 nan 0.000 0.447 38 S N 1.310 117.013 115.700 0.006 0.000 2.558 38 S HA 0.266 4.736 4.470 -0.001 0.000 0.288 38 S C 0.006 174.601 174.600 -0.009 0.000 1.318 38 S CA -0.486 57.711 58.200 -0.004 0.000 1.056 38 S CB 0.139 63.328 63.200 -0.019 0.000 0.853 38 S HN 0.431 nan 8.310 nan 0.000 0.505 39 V N 2.389 122.293 119.914 -0.016 0.000 3.155 39 V HA 0.713 4.833 4.120 -0.001 0.000 0.313 39 V C -0.100 175.962 176.094 -0.053 0.000 1.162 39 V CA -0.977 61.296 62.300 -0.044 0.000 1.048 39 V CB 1.442 33.216 31.823 -0.081 0.000 1.092 39 V HN 0.696 nan 8.190 nan 0.000 0.447 40 T N 2.346 116.861 114.554 -0.065 0.000 2.762 40 T HA 0.501 4.851 4.350 -0.001 0.000 0.303 40 T C 0.373 175.026 174.700 -0.079 0.000 0.977 40 T CA 0.112 62.176 62.100 -0.060 0.000 0.961 40 T CB 0.212 69.049 68.868 -0.052 0.000 0.944 40 T HN 1.180 nan 8.240 nan 0.000 0.481 41 T N 1.837 116.349 114.554 -0.070 0.000 2.816 41 T HA 0.716 5.065 4.350 -0.001 0.000 0.282 41 T C 0.145 174.808 174.700 -0.062 0.000 0.993 41 T CA -0.759 61.294 62.100 -0.078 0.000 0.994 41 T CB 0.493 69.332 68.868 -0.049 0.000 1.025 41 T HN 0.429 nan 8.240 nan 0.000 0.529 42 I N 0.431 120.964 120.570 -0.061 0.000 2.785 42 I HA 0.390 4.560 4.170 -0.001 0.000 0.302 42 I C -2.416 173.685 176.117 -0.027 0.000 1.069 42 I CA -3.127 58.146 61.300 -0.045 0.000 1.045 42 I CB 2.040 40.008 38.000 -0.054 0.000 1.236 42 I HN 0.446 nan 8.210 nan 0.000 0.429 43 P HA -0.018 nan 4.420 nan 0.000 0.255 43 P C -0.681 176.624 177.300 0.007 0.000 1.173 43 P CA 0.360 63.460 63.100 0.001 0.000 0.780 43 P CB -0.102 31.600 31.700 0.002 0.000 0.758 44 T N 2.926 117.494 114.554 0.022 0.000 2.799 44 T HA 0.077 4.427 4.350 -0.001 0.000 0.296 44 T C 1.520 176.254 174.700 0.057 0.000 0.947 44 T CA -0.254 61.867 62.100 0.036 0.000 1.141 44 T CB 0.816 69.719 68.868 0.059 0.000 0.891 44 T HN 0.024 nan 8.240 nan 0.000 0.533 45 V N 3.442 123.384 119.914 0.046 0.000 2.436 45 V HA 0.170 4.289 4.120 -0.001 0.000 0.240 45 V C 2.055 178.210 176.094 0.102 0.000 1.040 45 V CA 1.885 64.221 62.300 0.059 0.000 1.052 45 V CB -0.549 31.294 31.823 0.034 0.000 0.707 45 V HN 0.969 nan 8.190 nan 0.000 0.469 46 G N 0.075 108.941 108.800 0.111 0.000 2.672 46 G HA2 0.267 4.226 3.960 -0.001 0.000 0.200 46 G HA3 0.267 4.226 3.960 -0.001 0.000 0.200 46 G C -0.131 174.983 174.900 0.357 0.000 1.819 46 G CA 0.790 46.031 45.100 0.236 0.000 0.902 46 G HN 0.468 nan 8.290 nan 0.000 0.512 47 F N -1.385 118.660 119.950 0.159 0.000 2.713 47 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 47 F C -1.441 174.454 175.800 0.158 0.000 1.141 47 F CA -1.823 56.301 58.000 0.205 0.000 0.939 47 F CB 0.985 40.212 39.000 0.378 0.000 1.325 47 F HN 0.172 nan 8.300 nan 0.000 0.453 48 N N 0.744 119.526 118.700 0.136 0.000 2.328 48 N HA 0.720 5.459 4.740 -0.001 0.000 0.299 48 N C -1.830 173.728 175.510 0.080 0.000 1.179 48 N CA -0.733 52.311 53.050 -0.009 0.000 0.793 48 N CB 2.692 41.212 38.487 0.056 0.000 1.366 48 N HN 0.766 nan 8.380 nan 0.000 0.493 49 V N -0.149 119.672 119.914 -0.155 0.000 2.932 49 V HA 0.567 4.686 4.120 -0.001 0.000 0.307 49 V C -1.587 174.282 176.094 -0.374 0.000 1.147 49 V CA -0.370 61.626 62.300 -0.507 0.000 0.951 49 V CB 2.132 33.189 31.823 -1.277 0.000 1.031 49 V HN 0.658 nan 8.190 nan 0.000 0.426 50 E N 2.735 122.715 120.200 -0.367 0.000 2.423 50 E HA 0.457 4.806 4.350 -0.001 0.000 0.280 50 E C -1.438 175.053 176.600 -0.182 0.000 1.030 50 E CA -0.688 55.563 56.400 -0.248 0.000 0.812 50 E CB 2.434 31.963 29.700 -0.284 0.000 1.313 50 E HN 0.669 nan 8.360 nan 0.000 0.456 51 T N 0.752 115.248 114.554 -0.097 0.000 2.855 51 T HA 0.537 4.887 4.350 -0.001 0.000 0.281 51 T C -0.487 174.231 174.700 0.029 0.000 1.007 51 T CA -0.698 61.392 62.100 -0.016 0.000 1.009 51 T CB 1.203 70.075 68.868 0.006 0.000 0.983 51 T HN 0.327 nan 8.240 nan 0.000 0.455 52 V N 0.694 120.677 119.914 0.115 0.000 2.488 52 V HA 0.583 4.702 4.120 -0.001 0.000 0.293 52 V C -0.117 176.167 176.094 0.316 0.000 1.027 52 V CA -0.874 61.533 62.300 0.178 0.000 0.862 52 V CB 1.089 32.984 31.823 0.121 0.000 1.008 52 V HN 0.814 nan 8.190 nan 0.000 0.428 53 T N 5.971 120.671 114.554 0.243 0.000 2.779 53 T HA 0.475 4.825 4.350 -0.001 0.000 0.296 53 T C -0.858 174.084 174.700 0.403 0.000 0.938 53 T CA 0.385 62.634 62.100 0.248 0.000 1.119 53 T CB 0.251 69.203 68.868 0.141 0.000 0.891 53 T HN 0.877 nan 8.240 nan 0.000 0.526 54 Y N 3.334 123.828 120.300 0.325 0.000 2.331 54 Y HA 0.297 4.847 4.550 -0.001 0.000 0.326 54 Y C -0.133 175.921 175.900 0.257 0.000 1.020 54 Y CA -1.549 56.770 58.100 0.365 0.000 1.136 54 Y CB 0.746 39.559 38.460 0.588 0.000 1.157 54 Y HN 0.565 nan 8.280 nan 0.000 0.444 55 K N 5.042 125.255 120.400 -0.312 0.000 3.150 55 K HA -0.299 4.021 4.320 -0.001 0.000 0.267 55 K C 0.139 176.653 176.600 -0.144 0.000 1.028 55 K CA 1.078 57.164 56.287 -0.335 0.000 0.753 55 K CB -1.449 30.720 32.500 -0.551 0.000 1.288 55 K HN 0.973 nan 8.250 nan 0.000 0.473 56 N N -1.528 117.134 118.700 -0.064 0.000 2.800 56 N HA -0.180 4.560 4.740 -0.001 0.000 0.250 56 N C -0.977 174.497 175.510 -0.060 0.000 1.078 56 N CA 1.286 54.309 53.050 -0.045 0.000 0.804 56 N CB -0.524 37.930 38.487 -0.055 0.000 1.135 56 N HN 0.239 nan 8.380 nan 0.000 0.565 57 V N 1.047 120.919 119.914 -0.069 0.000 2.444 57 V HA 0.282 4.401 4.120 -0.001 0.000 0.294 57 V C 0.413 176.397 176.094 -0.183 0.000 1.022 57 V CA -0.744 61.443 62.300 -0.189 0.000 0.850 57 V CB 1.896 33.503 31.823 -0.360 0.000 0.992 57 V HN 0.005 nan 8.190 nan 0.000 0.426 58 K N 5.313 125.623 120.400 -0.150 0.000 2.265 58 K HA 0.387 4.707 4.320 -0.001 0.000 0.242 58 K C -0.482 176.098 176.600 -0.034 0.000 1.137 58 K CA -0.239 56.033 56.287 -0.025 0.000 1.082 58 K CB 0.121 32.629 32.500 0.012 0.000 1.731 58 K HN 0.471 nan 8.250 nan 0.000 0.392 59 F N 1.147 121.147 119.950 0.083 0.000 2.626 59 F HA -0.097 4.429 4.527 -0.001 0.000 0.354 59 F C 1.240 177.064 175.800 0.040 0.000 1.168 59 F CA 0.100 58.141 58.000 0.068 0.000 1.368 59 F CB 0.161 39.201 39.000 0.066 0.000 1.092 59 F HN 0.364 nan 8.300 nan 0.000 0.612 60 N N 1.671 120.513 118.700 0.236 0.000 2.716 60 N HA 0.285 5.025 4.740 -0.001 0.000 0.253 60 N C -1.638 173.933 175.510 0.102 0.000 1.170 60 N CA -0.237 52.886 53.050 0.122 0.000 0.807 60 N CB 0.608 39.188 38.487 0.156 0.000 1.183 60 N HN 0.277 nan 8.380 nan 0.000 0.524 61 V N 2.307 122.214 119.914 -0.013 0.000 2.546 61 V HA 0.384 4.504 4.120 -0.001 0.000 0.284 61 V C -0.357 175.647 176.094 -0.149 0.000 1.050 61 V CA -0.308 61.996 62.300 0.006 0.000 0.981 61 V CB 0.785 32.589 31.823 -0.031 0.000 0.990 61 V HN 0.481 nan 8.190 nan 0.000 0.474 62 W N 2.872 124.219 121.300 0.078 0.000 2.336 62 W HA 0.440 5.100 4.660 -0.001 0.000 0.315 62 W C -0.216 176.369 176.519 0.110 0.000 1.016 62 W CA -0.486 56.944 57.345 0.142 0.000 1.318 62 W CB 1.203 30.777 29.460 0.190 0.000 1.247 62 W HN 0.568 nan 8.180 nan 0.000 0.414 63 D N 2.831 123.388 120.400 0.262 0.000 2.274 63 D HA 0.495 5.134 4.640 -0.001 0.000 0.239 63 D C -1.000 175.444 176.300 0.240 0.000 1.104 63 D CA -0.088 54.004 54.000 0.153 0.000 0.840 63 D CB 1.015 41.856 40.800 0.069 0.000 1.100 63 D HN 0.039 nan 8.370 nan 0.000 0.477 64 V N 2.852 122.807 119.914 0.068 0.000 2.656 64 V HA 0.629 4.748 4.120 -0.001 0.000 0.307 64 V C 1.041 177.204 176.094 0.116 0.000 1.051 64 V CA -1.223 61.138 62.300 0.101 0.000 0.893 64 V CB 1.816 33.573 31.823 -0.111 0.000 0.999 64 V HN 0.693 nan 8.190 nan 0.000 0.426 65 G N 2.093 111.052 108.800 0.264 0.000 2.225 65 G HA2 0.348 4.307 3.960 -0.001 0.000 0.245 65 G HA3 0.348 4.307 3.960 -0.001 0.000 0.245 65 G C 0.892 176.060 174.900 0.448 0.000 1.249 65 G CA 0.380 45.633 45.100 0.256 0.000 0.919 65 G HN 1.263 nan 8.290 nan 0.000 0.486 66 G N 1.750 110.746 108.800 0.326 0.000 3.337 66 G HA2 0.159 4.119 3.960 -0.001 0.000 0.246 66 G HA3 0.159 4.119 3.960 -0.001 0.000 0.246 66 G C 0.656 175.734 174.900 0.297 0.000 1.131 66 G CA -0.333 45.061 45.100 0.490 0.000 0.773 66 G HN 0.674 nan 8.290 nan 0.000 0.544 67 Q N 0.638 120.547 119.800 0.183 0.000 2.395 67 Q HA 0.049 4.388 4.340 -0.001 0.000 0.271 67 Q C 0.496 176.525 176.000 0.048 0.000 1.026 67 Q CA -0.356 55.501 55.803 0.090 0.000 0.900 67 Q CB 0.944 29.716 28.738 0.057 0.000 1.266 67 Q HN 0.113 nan 8.270 nan 0.000 0.430 68 D N 2.155 122.570 120.400 0.026 0.000 2.157 68 D HA -0.211 4.429 4.640 -0.001 0.000 0.191 68 D C 1.261 177.526 176.300 -0.059 0.000 1.004 68 D CA 1.632 55.626 54.000 -0.011 0.000 0.854 68 D CB 0.152 40.950 40.800 -0.004 0.000 0.936 68 D HN 0.321 nan 8.370 nan 0.000 0.446 69 K N 0.810 121.184 120.400 -0.043 0.000 1.970 69 K HA -0.088 4.231 4.320 -0.001 0.000 0.225 69 K C 1.640 178.171 176.600 -0.115 0.000 1.045 69 K CA 0.825 57.075 56.287 -0.061 0.000 1.002 69 K CB -0.960 31.521 32.500 -0.032 0.000 0.743 69 K HN 0.377 nan 8.250 nan 0.000 0.445 70 I N -0.513 119.997 120.570 -0.100 0.000 3.309 70 I HA 0.097 4.266 4.170 -0.001 0.000 0.287 70 I C 0.903 176.785 176.117 -0.391 0.000 1.221 70 I CA 0.282 61.488 61.300 -0.156 0.000 1.575 70 I CB -0.087 37.889 38.000 -0.041 0.000 1.254 70 I HN 0.092 nan 8.210 nan 0.000 0.600 71 R N 1.770 121.934 120.500 -0.558 0.000 2.066 71 R HA 0.098 4.438 4.340 -0.001 0.000 0.224 71 R C -0.713 174.846 176.300 -1.234 0.000 1.122 71 R CA 0.812 56.196 56.100 -1.194 0.000 0.974 71 R CB -1.146 28.687 30.300 -0.777 0.000 0.871 71 R HN 0.417 nan 8.270 nan 0.000 0.435 72 P HA 0.001 nan 4.420 nan 0.000 0.252 72 P C 0.476 177.580 177.300 -0.327 0.000 1.265 72 P CA 0.830 63.698 63.100 -0.387 0.000 0.775 72 P CB 0.050 31.620 31.700 -0.216 0.000 1.128 73 L N -2.235 118.723 121.223 -0.442 0.000 2.585 73 L HA 0.129 4.469 4.340 -0.001 0.000 0.226 73 L C 1.325 178.042 176.870 -0.255 0.000 1.113 73 L CA 0.146 54.828 54.840 -0.262 0.000 0.876 73 L CB -0.210 41.719 42.059 -0.216 0.000 1.072 73 L HN 0.052 nan 8.230 nan 0.000 0.468 74 W N 0.426 121.480 121.300 -0.411 0.000 2.467 74 W HA -0.028 4.631 4.660 -0.001 0.000 0.275 74 W C 2.304 178.363 176.519 -0.767 0.000 1.239 74 W CA 0.203 57.187 57.345 -0.601 0.000 1.266 74 W CB -0.812 28.427 29.460 -0.370 0.000 1.112 74 W HN 0.164 nan 8.180 nan 0.000 0.576 75 R N -0.316 119.860 120.500 -0.541 0.000 2.152 75 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 75 R C 1.892 178.055 176.300 -0.228 0.000 1.117 75 R CA 1.241 56.894 56.100 -0.744 0.000 0.981 75 R CB -1.087 29.125 30.300 -0.146 0.000 0.870 75 R HN 0.212 nan 8.270 nan 0.000 0.451 76 H N -0.259 118.755 119.070 -0.092 0.000 2.568 76 H HA -0.132 4.424 4.556 -0.001 0.000 0.281 76 H C 0.234 175.689 175.328 0.212 0.000 1.028 76 H CA 1.107 57.213 56.048 0.096 0.000 1.199 76 H CB 0.293 30.164 29.762 0.183 0.000 1.352 76 H HN 0.249 nan 8.280 nan 0.000 0.605 77 Y N -2.342 117.844 120.300 -0.189 0.000 2.432 77 Y HA 0.033 4.583 4.550 -0.001 0.000 0.252 77 Y C 1.393 177.217 175.900 -0.127 0.000 1.097 77 Y CA -0.886 57.078 58.100 -0.227 0.000 1.250 77 Y CB -0.347 37.990 38.460 -0.206 0.000 1.245 77 Y HN 0.049 nan 8.280 nan 0.000 0.522 78 Y N 0.997 121.367 120.300 0.116 0.000 2.128 78 Y HA -0.134 4.415 4.550 -0.001 0.000 0.284 78 Y C 1.368 177.271 175.900 0.005 0.000 1.154 78 Y CA 0.842 58.982 58.100 0.066 0.000 1.149 78 Y CB -1.321 37.182 38.460 0.072 0.000 0.976 78 Y HN -0.207 nan 8.280 nan 0.000 0.505 79 T N 0.778 115.412 114.554 0.133 0.000 2.759 79 T HA 0.340 4.689 4.350 -0.001 0.000 0.273 79 T C 1.106 175.798 174.700 -0.013 0.000 0.938 79 T CA 1.085 63.209 62.100 0.039 0.000 1.197 79 T CB -0.459 68.401 68.868 -0.014 0.000 0.887 79 T HN 0.680 nan 8.240 nan 0.000 0.540 80 G N 3.393 112.203 108.800 0.018 0.000 2.905 80 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.196 80 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.196 80 G C 0.396 175.321 174.900 0.041 0.000 1.044 80 G CA -0.322 44.783 45.100 0.008 0.000 0.778 80 G HN 0.713 nan 8.290 nan 0.000 0.474 81 T N 1.214 115.805 114.554 0.061 0.000 2.908 81 T HA 0.360 4.710 4.350 -0.001 0.000 0.325 81 T C 1.116 175.849 174.700 0.055 0.000 1.092 81 T CA 1.226 63.376 62.100 0.084 0.000 1.125 81 T CB 1.254 70.201 68.868 0.133 0.000 1.016 81 T HN 0.488 nan 8.240 nan 0.000 0.550 82 Q N -0.134 119.673 119.800 0.011 0.000 2.210 82 Q HA 0.308 4.647 4.340 -0.001 0.000 0.252 82 Q C 0.752 176.673 176.000 -0.132 0.000 0.811 82 Q CA -0.239 55.509 55.803 -0.092 0.000 0.953 82 Q CB 1.349 29.925 28.738 -0.269 0.000 1.136 82 Q HN 0.811 nan 8.270 nan 0.000 0.491 83 G N 0.792 109.578 108.800 -0.024 0.000 2.741 83 G HA2 0.480 4.440 3.960 -0.001 0.000 0.293 83 G HA3 0.480 4.440 3.960 -0.001 0.000 0.293 83 G C -1.953 173.021 174.900 0.124 0.000 1.457 83 G CA -0.592 44.546 45.100 0.064 0.000 1.098 83 G HN 0.017 nan 8.290 nan 0.000 0.536 84 L N 4.114 125.423 121.223 0.142 0.000 2.352 84 L HA 0.494 4.834 4.340 -0.001 0.000 0.272 84 L C 0.266 177.229 176.870 0.154 0.000 1.109 84 L CA -0.707 54.221 54.840 0.145 0.000 0.952 84 L CB -0.189 41.940 42.059 0.116 0.000 1.314 84 L HN 0.440 nan 8.230 nan 0.000 0.427 85 I N 4.138 124.792 120.570 0.140 0.000 2.691 85 I HA -0.063 4.107 4.170 -0.001 0.000 0.288 85 I C -0.215 175.996 176.117 0.157 0.000 1.143 85 I CA 0.453 61.822 61.300 0.115 0.000 1.364 85 I CB -0.405 37.672 38.000 0.129 0.000 1.435 85 I HN 0.448 nan 8.210 nan 0.000 0.551 86 F N 7.708 127.651 119.950 -0.012 0.000 2.404 86 F HA 0.376 4.903 4.527 -0.001 0.000 0.358 86 F C 0.040 175.855 175.800 0.025 0.000 1.120 86 F CA -0.413 57.580 58.000 -0.011 0.000 1.144 86 F CB 0.809 39.790 39.000 -0.032 0.000 1.133 86 F HN 0.040 nan 8.300 nan 0.000 0.495 87 V N 6.677 126.388 119.914 -0.339 0.000 2.481 87 V HA 0.495 4.615 4.120 -0.001 0.000 0.286 87 V C -0.407 175.503 176.094 -0.306 0.000 1.042 87 V CA -0.688 61.511 62.300 -0.169 0.000 0.928 87 V CB 1.592 33.334 31.823 -0.135 0.000 0.986 87 V HN 0.479 nan 8.190 nan 0.000 0.462 88 V N 2.971 122.818 119.914 -0.111 0.000 2.656 88 V HA 0.383 4.503 4.120 -0.001 0.000 0.307 88 V C -0.592 175.469 176.094 -0.054 0.000 1.051 88 V CA -0.677 61.577 62.300 -0.078 0.000 0.893 88 V CB 2.214 34.048 31.823 0.017 0.000 0.999 88 V HN 0.911 nan 8.190 nan 0.000 0.426 89 D N 2.879 123.249 120.400 -0.050 0.000 2.393 89 D HA 0.165 4.805 4.640 -0.001 0.000 0.232 89 D C 0.641 176.931 176.300 -0.018 0.000 1.192 89 D CA -0.182 53.797 54.000 -0.035 0.000 0.882 89 D CB 0.937 41.718 40.800 -0.032 0.000 1.038 89 D HN 0.588 nan 8.370 nan 0.000 0.499 90 C N 3.426 122.715 119.300 -0.018 0.000 2.551 90 C HA 0.330 4.789 4.460 -0.001 0.000 0.284 90 C C 1.868 176.848 174.990 -0.016 0.000 1.329 90 C CA 0.288 59.297 59.018 -0.016 0.000 1.683 90 C CB -1.594 26.135 27.740 -0.019 0.000 1.730 90 C HN 0.698 nan 8.230 nan 0.000 0.591 91 A N -0.345 122.466 122.820 -0.014 0.000 1.970 91 A HA 0.079 4.399 4.320 -0.001 0.000 0.204 91 A C 1.013 178.592 177.584 -0.008 0.000 1.325 91 A CA 0.217 52.247 52.037 -0.012 0.000 0.767 91 A CB -0.384 18.609 19.000 -0.013 0.000 0.949 91 A HN 0.486 nan 8.150 nan 0.000 0.481 92 D N 0.814 121.210 120.400 -0.006 0.000 2.383 92 D HA 0.037 4.677 4.640 -0.001 0.000 0.275 92 D C 0.501 176.803 176.300 0.003 0.000 1.344 92 D CA 0.254 54.253 54.000 -0.001 0.000 0.984 92 D CB 0.277 41.078 40.800 0.002 0.000 1.104 92 D HN 0.324 nan 8.370 nan 0.000 0.524 93 R N 2.404 122.906 120.500 0.002 0.000 2.362 93 R HA 0.041 4.380 4.340 -0.001 0.000 0.227 93 R C 0.527 176.832 176.300 0.007 0.000 0.905 93 R CA -0.125 55.977 56.100 0.003 0.000 1.067 93 R CB 0.624 30.923 30.300 -0.002 0.000 1.078 93 R HN 0.278 nan 8.270 nan 0.000 0.516 94 D N 0.600 121.005 120.400 0.008 0.000 2.347 94 D HA 0.000 4.640 4.640 -0.001 0.000 0.213 94 D C 1.052 177.361 176.300 0.016 0.000 0.985 94 D CA 0.772 54.778 54.000 0.009 0.000 0.879 94 D CB 0.310 41.114 40.800 0.007 0.000 0.919 94 D HN 0.111 nan 8.370 nan 0.000 0.526 95 R N -0.240 120.274 120.500 0.022 0.000 2.565 95 R HA 0.223 4.563 4.340 -0.001 0.000 0.347 95 R C 1.159 177.487 176.300 0.046 0.000 1.010 95 R CA -0.262 55.858 56.100 0.035 0.000 1.126 95 R CB 0.492 30.816 30.300 0.040 0.000 1.331 95 R HN -0.005 nan 8.270 nan 0.000 0.552 96 I N 3.103 123.694 120.570 0.035 0.000 2.248 96 I HA -0.341 3.829 4.170 -0.001 0.000 0.248 96 I C 2.238 178.381 176.117 0.044 0.000 1.107 96 I CA 1.945 63.268 61.300 0.038 0.000 1.373 96 I CB -0.079 37.932 38.000 0.018 0.000 1.055 96 I HN 0.260 nan 8.210 nan 0.000 0.418 97 D N -0.422 119.998 120.400 0.033 0.000 2.162 97 D HA -0.248 4.391 4.640 -0.001 0.000 0.205 97 D C 1.921 178.248 176.300 0.044 0.000 0.964 97 D CA 1.070 55.088 54.000 0.029 0.000 0.847 97 D CB -0.831 39.977 40.800 0.013 0.000 0.988 97 D HN 0.550 nan 8.370 nan 0.000 0.480 98 E N 0.374 120.604 120.200 0.049 0.000 2.333 98 E HA -0.144 4.205 4.350 -0.001 0.000 0.200 98 E C 1.491 178.153 176.600 0.104 0.000 1.010 98 E CA 1.096 57.534 56.400 0.062 0.000 0.841 98 E CB -0.009 29.725 29.700 0.055 0.000 0.757 98 E HN 0.423 nan 8.360 nan 0.000 0.508 99 A N 0.629 123.523 122.820 0.122 0.000 2.138 99 A HA 0.064 4.384 4.320 -0.001 0.000 0.203 99 A C 1.840 179.519 177.584 0.158 0.000 1.286 99 A CA 0.160 52.322 52.037 0.209 0.000 0.929 99 A CB -0.039 19.107 19.000 0.244 0.000 0.975 99 A HN 0.261 nan 8.150 nan 0.000 0.480 100 R N 0.159 120.714 120.500 0.092 0.000 2.237 100 R HA -0.051 4.289 4.340 -0.001 0.000 0.219 100 R C 1.507 177.862 176.300 0.091 0.000 1.080 100 R CA 1.651 57.783 56.100 0.053 0.000 0.995 100 R CB -0.321 30.005 30.300 0.043 0.000 0.875 100 R HN 0.570 nan 8.270 nan 0.000 0.462 101 Q N 0.450 120.296 119.800 0.077 0.000 2.200 101 Q HA 0.009 4.349 4.340 -0.001 0.000 0.197 101 Q C 1.747 177.788 176.000 0.067 0.000 0.953 101 Q CA 0.491 56.342 55.803 0.079 0.000 0.851 101 Q CB 0.224 28.988 28.738 0.043 0.000 0.938 101 Q HN 0.298 nan 8.270 nan 0.000 0.488 102 E N 1.136 121.386 120.200 0.084 0.000 2.171 102 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 102 E C 2.011 178.592 176.600 -0.031 0.000 0.997 102 E CA 0.810 57.287 56.400 0.127 0.000 0.810 102 E CB -0.192 29.703 29.700 0.325 0.000 0.738 102 E HN 0.184 nan 8.360 nan 0.000 0.467 103 L N 1.175 122.204 121.223 -0.324 0.000 1.989 103 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 103 L C 2.333 178.979 176.870 -0.374 0.000 1.071 103 L CA 1.898 56.336 54.840 -0.671 0.000 0.749 103 L CB -0.692 40.864 42.059 -0.839 0.000 0.890 103 L HN 0.180 nan 8.230 nan 0.000 0.431 104 H N -0.212 118.735 119.070 -0.205 0.000 2.353 104 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 104 H C 2.350 177.623 175.328 -0.092 0.000 1.090 104 H CA 1.877 57.841 56.048 -0.139 0.000 1.327 104 H CB 0.010 29.705 29.762 -0.112 0.000 1.383 104 H HN 0.384 nan 8.280 nan 0.000 0.508 105 R N 0.254 120.791 120.500 0.063 0.000 2.096 105 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 105 R C 2.541 178.862 176.300 0.033 0.000 1.127 105 R CA 1.068 57.199 56.100 0.052 0.000 0.968 105 R CB -0.204 30.142 30.300 0.076 0.000 0.861 105 R HN 0.265 nan 8.270 nan 0.000 0.440 106 I N 1.086 121.672 120.570 0.027 0.000 2.076 106 I HA -0.291 3.879 4.170 -0.001 0.000 0.237 106 I C 2.141 178.120 176.117 -0.230 0.000 1.059 106 I CA 1.558 62.861 61.300 0.006 0.000 1.317 106 I CB -0.351 37.693 38.000 0.073 0.000 1.037 106 I HN 0.155 nan 8.210 nan 0.000 0.398 107 I N -1.099 119.361 120.570 -0.183 0.000 2.761 107 I HA -0.062 4.107 4.170 -0.001 0.000 0.261 107 I C 1.828 177.863 176.117 -0.136 0.000 1.198 107 I CA 1.211 62.402 61.300 -0.182 0.000 1.482 107 I CB -1.084 36.831 38.000 -0.142 0.000 1.100 107 I HN 0.100 nan 8.210 nan 0.000 0.445 108 N N 1.154 119.798 118.700 -0.093 0.000 2.142 108 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 108 N C 0.675 176.150 175.510 -0.059 0.000 1.023 108 N CA 1.055 54.076 53.050 -0.048 0.000 0.852 108 N CB -0.580 37.902 38.487 -0.008 0.000 0.998 108 N HN 0.473 nan 8.380 nan 0.000 0.424 109 D N 1.149 121.497 120.400 -0.086 0.000 2.531 109 D HA -0.092 4.548 4.640 -0.001 0.000 0.239 109 D C 1.265 177.515 176.300 -0.083 0.000 1.144 109 D CA -0.028 53.936 54.000 -0.061 0.000 0.869 109 D CB 0.679 41.463 40.800 -0.027 0.000 1.160 109 D HN 0.299 nan 8.370 nan 0.000 0.484 110 R N 3.272 123.758 120.500 -0.024 0.000 2.198 110 R HA -0.200 4.140 4.340 -0.001 0.000 0.258 110 R C 0.491 176.777 176.300 -0.023 0.000 1.173 110 R CA 0.874 56.965 56.100 -0.015 0.000 0.991 110 R CB -0.230 30.075 30.300 0.007 0.000 0.879 110 R HN 0.406 nan 8.270 nan 0.000 0.460 114 D N 1.009 121.425 120.400 0.025 0.000 2.471 114 D HA 0.680 5.320 4.640 -0.001 0.000 0.245 114 D C -1.761 174.583 176.300 0.073 0.000 1.116 114 D CA -0.008 54.024 54.000 0.053 0.000 0.853 114 D CB 1.876 42.709 40.800 0.055 0.000 1.123 114 D HN 0.450 nan 8.370 nan 0.000 0.540 115 A N 3.706 126.580 122.820 0.090 0.000 2.547 115 A HA 0.469 4.789 4.320 -0.001 0.000 0.298 115 A C -0.093 177.585 177.584 0.157 0.000 1.062 115 A CA -0.902 51.198 52.037 0.105 0.000 0.748 115 A CB 0.303 19.344 19.000 0.069 0.000 1.288 115 A HN 0.593 nan 8.150 nan 0.000 0.396 116 I N -0.048 120.634 120.570 0.187 0.000 2.948 116 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 116 I C -0.402 175.982 176.117 0.445 0.000 1.226 116 I CA 0.338 61.854 61.300 0.360 0.000 1.413 116 I CB 0.173 38.267 38.000 0.157 0.000 1.352 116 I HN 0.442 nan 8.210 nan 0.000 0.597 117 I N 5.684 126.605 120.570 0.584 0.000 2.583 117 I HA 0.238 4.408 4.170 -0.001 0.000 0.276 117 I C -0.671 175.384 176.117 -0.103 0.000 1.089 117 I CA -0.601 60.833 61.300 0.224 0.000 1.103 117 I CB 1.342 39.439 38.000 0.163 0.000 1.209 117 I HN 0.487 nan 8.210 nan 0.000 0.484 118 L N 7.177 128.341 121.223 -0.099 0.000 2.380 118 L HA 0.463 4.803 4.340 -0.001 0.000 0.273 118 L C -0.490 176.215 176.870 -0.274 0.000 1.138 118 L CA 0.459 55.078 54.840 -0.368 0.000 0.832 118 L CB 0.613 42.526 42.059 -0.244 0.000 1.124 118 L HN 0.395 nan 8.230 nan 0.000 0.454 119 I N 5.821 126.167 120.570 -0.374 0.000 2.382 119 I HA 0.209 4.379 4.170 -0.001 0.000 0.285 119 I C -0.960 174.995 176.117 -0.270 0.000 1.007 119 I CA -0.295 60.887 61.300 -0.197 0.000 1.142 119 I CB 0.810 38.736 38.000 -0.122 0.000 1.289 119 I HN 0.398 nan 8.210 nan 0.000 0.453 120 F N 5.176 125.076 119.950 -0.084 0.000 2.423 120 F HA 0.319 4.846 4.527 -0.001 0.000 0.356 120 F C 1.161 176.905 175.800 -0.093 0.000 1.170 120 F CA -0.677 57.261 58.000 -0.104 0.000 1.163 120 F CB 0.959 39.893 39.000 -0.109 0.000 1.318 120 F HN 0.529 nan 8.300 nan 0.000 0.569 121 A N 3.816 126.692 122.820 0.094 0.000 3.065 121 A HA 0.030 4.349 4.320 -0.001 0.000 0.262 121 A C 0.628 178.241 177.584 0.048 0.000 1.901 121 A CA -0.144 51.916 52.037 0.039 0.000 1.475 121 A CB -1.280 17.716 19.000 -0.008 0.000 0.984 121 A HN 0.683 nan 8.150 nan 0.000 0.618 122 N N 1.037 119.761 118.700 0.040 0.000 2.503 122 N HA 0.257 4.996 4.740 -0.001 0.000 0.267 122 N C 0.096 175.584 175.510 -0.037 0.000 1.214 122 N CA 0.037 53.071 53.050 -0.027 0.000 0.959 122 N CB 0.191 38.615 38.487 -0.104 0.000 1.142 122 N HN 0.413 nan 8.380 nan 0.000 0.455 123 K N 0.279 120.650 120.400 -0.049 0.000 3.294 123 K HA -0.156 4.164 4.320 -0.001 0.000 0.277 123 K C -0.057 176.529 176.600 -0.023 0.000 1.235 123 K CA 0.119 56.383 56.287 -0.038 0.000 0.818 123 K CB -1.235 31.242 32.500 -0.038 0.000 1.371 123 K HN 0.618 nan 8.250 nan 0.000 0.520 124 Q N 0.805 120.594 119.800 -0.017 0.000 2.187 124 Q HA -0.108 4.232 4.340 -0.001 0.000 0.199 124 Q C 1.713 177.710 176.000 -0.005 0.000 0.957 124 Q CA 1.910 57.709 55.803 -0.007 0.000 0.857 124 Q CB -0.048 28.692 28.738 0.003 0.000 0.929 124 Q HN 0.657 nan 8.270 nan 0.000 0.453 125 D N 0.025 120.419 120.400 -0.010 0.000 2.265 125 D HA -0.154 4.485 4.640 -0.001 0.000 0.208 125 D C 0.740 177.035 176.300 -0.008 0.000 0.977 125 D CA 0.267 54.262 54.000 -0.008 0.000 0.871 125 D CB -0.168 40.625 40.800 -0.012 0.000 0.925 125 D HN 0.192 nan 8.370 nan 0.000 0.485 126 L N 0.807 122.023 121.223 -0.011 0.000 2.482 126 L HA 0.018 4.358 4.340 -0.001 0.000 0.273 126 L C -0.931 175.936 176.870 -0.005 0.000 1.228 126 L CA -1.225 53.609 54.840 -0.010 0.000 0.827 126 L CB 0.149 42.200 42.059 -0.013 0.000 1.099 126 L HN -0.163 nan 8.230 nan 0.000 0.494 127 P HA -0.151 nan 4.420 nan 0.000 0.208 127 P C 0.363 177.663 177.300 -0.001 0.000 1.189 127 P CA 1.058 64.157 63.100 -0.002 0.000 0.931 127 P CB 0.143 31.842 31.700 -0.002 0.000 0.783 128 D N -0.787 119.611 120.400 -0.003 0.000 2.490 128 D HA 0.208 4.847 4.640 -0.001 0.000 0.255 128 D C 0.637 176.933 176.300 -0.006 0.000 1.248 128 D CA 0.050 54.048 54.000 -0.003 0.000 0.887 128 D CB -1.024 39.774 40.800 -0.004 0.000 0.978 128 D HN 0.096 nan 8.370 nan 0.000 0.491 132 P HA -0.200 nan 4.420 nan 0.000 0.216 132 P C 0.751 178.040 177.300 -0.017 0.000 1.150 132 P CA 1.540 64.629 63.100 -0.018 0.000 0.837 132 P CB -0.019 31.690 31.700 0.016 0.000 0.786 133 H N -1.133 117.938 119.070 0.003 0.000 2.363 133 H HA 0.018 4.573 4.556 -0.001 0.000 0.301 133 H C 2.031 177.372 175.328 0.022 0.000 1.074 133 H CA 1.163 57.224 56.048 0.022 0.000 1.354 133 H CB -1.066 28.711 29.762 0.026 0.000 1.397 133 H HN 0.112 nan 8.280 nan 0.000 0.516 134 E N 0.816 120.530 120.200 -0.810 0.000 2.118 134 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 134 E C 1.718 178.205 176.600 -0.187 0.000 0.992 134 E CA 1.219 57.355 56.400 -0.440 0.000 0.804 134 E CB 0.059 29.482 29.700 -0.461 0.000 0.741 134 E HN 0.441 nan 8.360 nan 0.000 0.458 135 I N 1.763 122.237 120.570 -0.160 0.000 2.091 135 I HA -0.354 3.815 4.170 -0.001 0.000 0.239 135 I C 2.734 178.818 176.117 -0.056 0.000 1.061 135 I CA 1.813 63.066 61.300 -0.078 0.000 1.317 135 I CB -1.814 36.151 38.000 -0.058 0.000 1.031 135 I HN 0.393 nan 8.210 nan 0.000 0.401 136 Q N 0.851 120.635 119.800 -0.027 0.000 2.096 136 Q HA -0.283 4.056 4.340 -0.001 0.000 0.208 136 Q C 2.240 178.207 176.000 -0.056 0.000 0.993 136 Q CA 2.442 58.246 55.803 0.001 0.000 0.862 136 Q CB -0.274 28.557 28.738 0.155 0.000 0.915 136 Q HN 0.602 nan 8.270 nan 0.000 0.416 137 E N 0.197 120.384 120.200 -0.023 0.000 2.007 137 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 137 E C 1.846 178.419 176.600 -0.045 0.000 0.999 137 E CA 1.406 57.792 56.400 -0.024 0.000 0.811 137 E CB -0.044 29.658 29.700 0.004 0.000 0.762 137 E HN 0.117 nan 8.360 nan 0.000 0.450 138 K N 0.352 120.724 120.400 -0.047 0.000 2.515 138 K HA 0.005 4.325 4.320 -0.001 0.000 0.196 138 K C 1.873 178.457 176.600 -0.028 0.000 1.038 138 K CA 0.407 56.673 56.287 -0.035 0.000 0.967 138 K CB -0.056 32.423 32.500 -0.034 0.000 0.780 138 K HN 0.200 nan 8.250 nan 0.000 0.483 139 L N -2.213 118.983 121.223 -0.046 0.000 2.354 139 L HA 0.168 4.508 4.340 -0.001 0.000 0.212 139 L C 1.190 178.034 176.870 -0.043 0.000 1.091 139 L CA 0.589 55.400 54.840 -0.049 0.000 0.828 139 L CB 0.142 42.150 42.059 -0.086 0.000 0.973 139 L HN 0.418 nan 8.230 nan 0.000 0.461 140 G N -0.359 108.396 108.800 -0.074 0.000 2.144 140 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 140 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 140 G C 0.720 175.504 174.900 -0.193 0.000 0.988 140 G CA 0.153 45.221 45.100 -0.053 0.000 0.659 140 G HN 0.225 nan 8.290 nan 0.000 0.522 141 L N 0.064 121.062 121.223 -0.374 0.000 2.275 141 L HA 0.011 4.351 4.340 -0.001 0.000 0.215 141 L C 2.873 179.146 176.870 -0.995 0.000 1.119 141 L CA 1.823 56.158 54.840 -0.841 0.000 0.790 141 L CB -0.561 40.946 42.059 -0.919 0.000 0.919 141 L HN 0.355 nan 8.230 nan 0.000 0.443 142 T N -0.429 113.869 114.554 -0.427 0.000 2.746 142 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 142 T C 1.536 176.214 174.700 -0.037 0.000 1.039 142 T CA 1.008 63.033 62.100 -0.126 0.000 1.142 142 T CB -0.031 68.843 68.868 0.011 0.000 0.866 142 T HN 0.168 nan 8.240 nan 0.000 0.444 143 R N 1.546 122.000 120.500 -0.077 0.000 4.518 143 R HA 0.265 4.605 4.340 -0.001 0.000 0.243 143 R C -1.103 175.180 176.300 -0.028 0.000 1.720 143 R CA -0.068 56.023 56.100 -0.015 0.000 1.526 143 R CB -0.560 29.733 30.300 -0.011 0.000 1.425 143 R HN 0.318 nan 8.270 nan 0.000 0.787 144 I N 1.428 121.982 120.570 -0.027 0.000 2.607 144 I HA 0.411 4.581 4.170 -0.001 0.000 0.290 144 I C -0.162 176.064 176.117 0.182 0.000 1.129 144 I CA -0.681 60.612 61.300 -0.011 0.000 1.042 144 I CB 2.086 39.962 38.000 -0.207 0.000 1.242 144 I HN 0.347 nan 8.210 nan 0.000 0.421 145 R N 2.755 123.351 120.500 0.159 0.000 3.045 145 R HA 0.489 4.829 4.340 -0.001 0.000 0.245 145 R C -0.684 175.705 176.300 0.149 0.000 1.333 145 R CA -0.796 55.423 56.100 0.198 0.000 1.036 145 R CB 1.048 31.435 30.300 0.145 0.000 1.340 145 R HN 0.554 nan 8.270 nan 0.000 0.488 146 D N 0.001 120.478 120.400 0.128 0.000 3.041 146 D HA -0.157 4.482 4.640 -0.001 0.000 0.220 146 D C -0.762 175.613 176.300 0.125 0.000 1.157 146 D CA 1.226 55.286 54.000 0.101 0.000 0.876 146 D CB -0.415 40.430 40.800 0.074 0.000 1.107 146 D HN 0.200 nan 8.370 nan 0.000 0.422 147 R N 0.242 120.852 120.500 0.184 0.000 2.522 147 R HA 0.309 4.649 4.340 -0.001 0.000 0.273 147 R C -1.333 175.149 176.300 0.303 0.000 1.133 147 R CA -0.608 55.637 56.100 0.240 0.000 0.969 147 R CB 0.679 31.134 30.300 0.258 0.000 1.235 147 R HN -0.204 nan 8.270 nan 0.000 0.433 148 N N 4.365 123.226 118.700 0.268 0.000 2.406 148 N HA 0.165 4.904 4.740 -0.001 0.000 0.265 148 N C -1.072 174.697 175.510 0.431 0.000 1.203 148 N CA 0.298 53.545 53.050 0.328 0.000 0.945 148 N CB 0.346 39.068 38.487 0.392 0.000 1.165 148 N HN 0.424 nan 8.380 nan 0.000 0.485 149 W N 3.875 125.279 121.300 0.172 0.000 2.687 149 W HA 0.349 5.009 4.660 -0.001 0.000 0.328 149 W C -1.804 174.636 176.519 -0.131 0.000 1.012 149 W CA -1.026 56.303 57.345 -0.026 0.000 1.262 149 W CB -0.440 28.992 29.460 -0.047 0.000 1.331 149 W HN 0.294 nan 8.180 nan 0.000 0.433 150 Y N 3.189 123.141 120.300 -0.580 0.000 2.393 150 Y HA 0.596 5.146 4.550 -0.001 0.000 0.341 150 Y C -1.162 174.442 175.900 -0.493 0.000 0.988 150 Y CA -1.350 56.302 58.100 -0.746 0.000 1.078 150 Y CB 1.875 39.414 38.460 -1.535 0.000 1.203 150 Y HN 0.213 nan 8.280 nan 0.000 0.453 151 V N 6.209 125.545 119.914 -0.964 0.000 2.394 151 V HA 0.323 4.442 4.120 -0.001 0.000 0.282 151 V C -0.736 174.746 176.094 -1.019 0.000 1.031 151 V CA -0.600 61.267 62.300 -0.722 0.000 0.881 151 V CB 1.169 32.819 31.823 -0.289 0.000 0.982 151 V HN 0.705 nan 8.190 nan 0.000 0.451 152 Q N 7.673 127.083 119.800 -0.649 0.000 2.363 152 Q HA 0.475 4.814 4.340 -0.001 0.000 0.265 152 Q C -2.864 173.087 176.000 -0.082 0.000 1.032 152 Q CA -1.983 53.570 55.803 -0.417 0.000 0.746 152 Q CB 2.264 30.708 28.738 -0.490 0.000 1.237 152 Q HN 0.417 nan 8.270 nan 0.000 0.475 153 P HA 0.190 nan 4.420 nan 0.000 0.271 153 P C -1.289 176.079 177.300 0.113 0.000 1.220 153 P CA 0.046 63.171 63.100 0.041 0.000 0.768 153 P CB 1.077 32.791 31.700 0.023 0.000 0.848 154 S N 1.873 117.636 115.700 0.105 0.000 2.579 154 S HA 0.573 5.043 4.470 -0.001 0.000 0.272 154 S C -1.197 173.384 174.600 -0.031 0.000 1.141 154 S CA -0.812 57.417 58.200 0.049 0.000 0.843 154 S CB 1.223 64.423 63.200 -0.000 0.000 1.122 154 S HN 0.556 nan 8.310 nan 0.000 0.468 155 C N 1.898 121.163 119.300 -0.059 0.000 2.340 155 C HA 0.829 5.289 4.460 -0.001 0.000 0.323 155 C C 1.513 176.427 174.990 -0.126 0.000 1.260 155 C CA 0.140 59.111 59.018 -0.078 0.000 1.464 155 C CB 0.014 27.728 27.740 -0.043 0.000 2.156 155 C HN 1.183 nan 8.230 nan 0.000 0.476 156 A N 3.680 126.403 122.820 -0.162 0.000 1.968 156 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 156 A C 2.154 179.665 177.584 -0.121 0.000 1.169 156 A CA 2.193 54.113 52.037 -0.196 0.000 0.638 156 A CB -0.763 18.108 19.000 -0.215 0.000 0.812 156 A HN 1.225 nan 8.150 nan 0.000 0.446 157 T N -2.057 112.446 114.554 -0.084 0.000 3.023 157 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 157 T C 1.977 176.653 174.700 -0.040 0.000 1.093 157 T CA 1.709 63.776 62.100 -0.055 0.000 1.129 157 T CB -0.426 68.416 68.868 -0.044 0.000 0.899 157 T HN 0.591 nan 8.240 nan 0.000 0.491 158 S N 0.831 116.507 115.700 -0.040 0.000 2.371 158 S HA 0.493 4.963 4.470 -0.001 0.000 0.219 158 S C 2.063 176.654 174.600 -0.015 0.000 1.040 158 S CA 0.755 58.943 58.200 -0.021 0.000 0.958 158 S CB -0.583 62.608 63.200 -0.015 0.000 0.860 158 S HN 1.206 nan 8.310 nan 0.000 0.487 159 G N 0.730 109.510 108.800 -0.033 0.000 2.318 159 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.172 159 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.172 159 G C -0.678 174.221 174.900 -0.002 0.000 1.002 159 G CA -0.117 44.972 45.100 -0.018 0.000 0.697 159 G HN 0.474 nan 8.290 nan 0.000 0.483 160 D N 0.705 121.103 120.400 -0.003 0.000 2.488 160 D HA 0.423 5.063 4.640 -0.001 0.000 0.238 160 D C 1.538 177.864 176.300 0.043 0.000 1.138 160 D CA 2.125 56.142 54.000 0.028 0.000 0.873 160 D CB 0.723 41.536 40.800 0.022 0.000 1.183 160 D HN 1.195 nan 8.370 nan 0.000 0.458 161 G N 1.798 110.661 108.800 0.105 0.000 2.550 161 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.233 161 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.233 161 G C 1.421 176.491 174.900 0.282 0.000 1.170 161 G CA 0.440 45.654 45.100 0.190 0.000 0.693 161 G HN 0.486 nan 8.290 nan 0.000 0.512 162 L N -1.013 120.295 121.223 0.142 0.000 1.991 162 L HA -0.170 4.170 4.340 -0.001 0.000 0.221 162 L C 2.509 179.378 176.870 -0.001 0.000 1.079 162 L CA 2.381 57.242 54.840 0.035 0.000 0.778 162 L CB -0.756 41.100 42.059 -0.339 0.000 0.893 162 L HN 0.339 nan 8.230 nan 0.000 0.437 163 Y N -0.153 120.118 120.300 -0.048 0.000 2.578 163 Y HA -0.096 4.453 4.550 -0.001 0.000 0.297 163 Y C 2.228 178.136 175.900 0.012 0.000 1.176 163 Y CA 0.555 58.539 58.100 -0.193 0.000 1.315 163 Y CB -0.141 38.152 38.460 -0.278 0.000 1.031 163 Y HN 0.226 nan 8.280 nan 0.000 0.524 164 E N -1.361 118.977 120.200 0.230 0.000 2.216 164 E HA 0.052 4.401 4.350 -0.001 0.000 0.192 164 E C 2.451 179.213 176.600 0.269 0.000 0.973 164 E CA 0.774 57.325 56.400 0.251 0.000 0.851 164 E CB -0.378 29.456 29.700 0.223 0.000 0.804 164 E HN 0.352 nan 8.360 nan 0.000 0.477 165 G N 0.933 109.873 108.800 0.234 0.000 2.408 165 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 165 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 165 G C 1.468 176.490 174.900 0.203 0.000 1.150 165 G CA 0.394 45.581 45.100 0.145 0.000 0.776 165 G HN 0.114 nan 8.290 nan 0.000 0.542 166 L N 0.644 121.948 121.223 0.136 0.000 1.989 166 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 166 L C 3.163 180.291 176.870 0.430 0.000 1.071 166 L CA 2.013 56.948 54.840 0.158 0.000 0.749 166 L CB -1.417 40.623 42.059 -0.031 0.000 0.890 166 L HN 0.209 nan 8.230 nan 0.000 0.431 167 T N -1.181 113.649 114.554 0.460 0.000 2.680 167 T HA -0.309 4.040 4.350 -0.001 0.000 0.268 167 T C 1.300 176.159 174.700 0.264 0.000 1.033 167 T CA 2.234 64.555 62.100 0.368 0.000 1.152 167 T CB -0.486 68.558 68.868 0.295 0.000 0.859 167 T HN 0.530 nan 8.240 nan 0.000 0.452 168 W N 1.308 122.663 121.300 0.092 0.000 2.408 168 W HA 0.034 4.693 4.660 -0.001 0.000 0.311 168 W C 1.856 178.425 176.519 0.084 0.000 1.190 168 W CA 0.662 58.010 57.345 0.004 0.000 1.321 168 W CB -0.566 28.859 29.460 -0.059 0.000 1.143 168 W HN 0.156 nan 8.180 nan 0.000 0.501 169 L N 0.191 121.633 121.223 0.364 0.000 1.963 169 L HA -0.353 3.986 4.340 -0.001 0.000 0.220 169 L C 2.498 179.437 176.870 0.115 0.000 1.076 169 L CA 2.396 57.368 54.840 0.221 0.000 0.772 169 L CB -1.701 40.615 42.059 0.428 0.000 0.892 169 L HN -0.031 nan 8.230 nan 0.000 0.435 170 T N -1.156 113.567 114.554 0.282 0.000 2.502 170 T HA -0.304 4.045 4.350 -0.001 0.000 0.258 170 T C 2.016 176.731 174.700 0.026 0.000 1.146 170 T CA 1.798 64.006 62.100 0.180 0.000 1.208 170 T CB -0.645 68.364 68.868 0.235 0.000 0.864 170 T HN 0.335 nan 8.240 nan 0.000 0.402 171 S N 1.376 117.066 115.700 -0.018 0.000 2.434 171 S HA -0.224 4.246 4.470 -0.001 0.000 0.240 171 S C 1.354 175.829 174.600 -0.208 0.000 1.052 171 S CA 1.691 59.826 58.200 -0.108 0.000 1.198 171 S CB -0.979 62.153 63.200 -0.114 0.000 1.124 171 S HN 0.550 nan 8.310 nan 0.000 0.426 172 N N 0.461 118.894 118.700 -0.444 0.000 2.926 172 N HA 0.162 4.901 4.740 -0.001 0.000 0.284 172 N C -0.817 174.520 175.510 -0.288 0.000 1.303 172 N CA -0.015 52.707 53.050 -0.546 0.000 1.062 172 N CB -0.016 37.767 38.487 -1.172 0.000 1.389 172 N HN 0.431 nan 8.380 nan 0.000 0.538 173 Y N 0.000 120.131 120.300 -0.281 0.000 2.660 173 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 173 Y CA 0.000 57.991 58.100 -0.182 0.000 1.940 173 Y CB 0.000 38.371 38.460 -0.149 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758