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 1nrz_1_B DATA FIRST_RESID 2 DATA SEQUENCE MQITLARIDD RLIHGQVTTV WSKVANAQRI IICNDDVFND EVRRTLLRQA DATA SEQUENCE APPGMKVNVV SLEKAVAVYH NPQYQDETVF YLFTNPHDVL TMVRQGVQIA DATA SEQUENCE TLNIGGMAWR PGKKQLTKAV SLDPQDIQAF RELDKLGVKL DLRVVASDPS DATA SEQUENCE VNILDKINET AFC 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.228 176.300 -0.120 0.000 1.140 2 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 2 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 3 Q N 3.380 123.147 119.800 -0.054 0.000 2.340 3 Q HA 0.608 4.948 4.340 0.001 0.000 0.259 3 Q C -1.499 174.486 176.000 -0.025 0.000 0.964 3 Q CA -0.452 55.341 55.803 -0.016 0.000 0.900 3 Q CB 1.054 29.785 28.738 -0.011 0.000 1.228 3 Q HN 0.657 nan 8.270 nan 0.000 0.449 4 I N 3.985 124.558 120.570 0.004 0.000 2.301 4 I HA 0.082 4.253 4.170 0.001 0.000 0.292 4 I C 1.352 177.466 176.117 -0.005 0.000 1.046 4 I CA -0.096 61.172 61.300 -0.052 0.000 1.282 4 I CB 1.273 39.266 38.000 -0.012 0.000 1.409 4 I HN 0.729 nan 8.210 nan 0.000 0.484 5 T N 4.060 118.604 114.554 -0.017 0.000 3.057 5 T HA 0.280 4.631 4.350 0.001 0.000 0.254 5 T C 0.392 175.084 174.700 -0.014 0.000 1.094 5 T CA 0.172 62.269 62.100 -0.004 0.000 1.088 5 T CB 0.397 69.262 68.868 -0.006 0.000 0.934 5 T HN 0.393 nan 8.240 nan 0.000 0.497 6 L N 0.723 121.935 121.223 -0.018 0.000 2.526 6 L HA 0.680 5.020 4.340 0.001 0.000 0.263 6 L C -2.058 174.870 176.870 0.097 0.000 0.943 6 L CA -0.960 53.844 54.840 -0.060 0.000 0.859 6 L CB 2.056 43.903 42.059 -0.354 0.000 1.313 6 L HN 0.203 nan 8.230 nan 0.000 0.406 7 A N 5.089 127.995 122.820 0.143 0.000 2.357 7 A HA 0.761 5.082 4.320 0.001 0.000 0.295 7 A C -1.058 176.668 177.584 0.237 0.000 1.121 7 A CA -0.597 51.650 52.037 0.350 0.000 0.742 7 A CB 1.405 20.662 19.000 0.428 0.000 1.181 7 A HN 0.748 nan 8.150 nan 0.000 0.454 8 R N 3.171 123.861 120.500 0.316 0.000 2.575 8 R HA 0.617 4.958 4.340 0.001 0.000 0.293 8 R C -1.546 174.898 176.300 0.241 0.000 0.983 8 R CA -0.652 55.531 56.100 0.140 0.000 0.887 8 R CB 1.110 31.388 30.300 -0.036 0.000 1.184 8 R HN 0.676 nan 8.270 nan 0.000 0.445 9 I N 4.047 124.714 120.570 0.161 0.000 2.322 9 I HA 0.176 4.347 4.170 0.001 0.000 0.292 9 I C -0.513 175.669 176.117 0.108 0.000 1.060 9 I CA 0.130 61.531 61.300 0.169 0.000 1.309 9 I CB 1.000 39.081 38.000 0.136 0.000 1.415 9 I HN 0.524 nan 8.210 nan 0.000 0.492 10 D N 5.948 126.417 120.400 0.114 0.000 2.365 10 D HA 0.053 4.694 4.640 0.001 0.000 0.235 10 D C 0.198 176.547 176.300 0.082 0.000 1.368 10 D CA -0.478 53.582 54.000 0.100 0.000 1.001 10 D CB 1.138 42.021 40.800 0.138 0.000 1.364 10 D HN 0.552 nan 8.370 nan 0.000 0.577 11 D N 2.140 122.573 120.400 0.054 0.000 2.378 11 D HA -0.060 4.581 4.640 0.001 0.000 0.227 11 D C 0.978 177.280 176.300 0.004 0.000 1.012 11 D CA 0.333 54.353 54.000 0.035 0.000 0.905 11 D CB 0.010 40.831 40.800 0.034 0.000 0.895 11 D HN 0.269 nan 8.370 nan 0.000 0.532 12 R N -0.116 120.364 120.500 -0.034 0.000 2.359 12 R HA 0.316 4.656 4.340 0.001 0.000 0.231 12 R C 0.879 177.215 176.300 0.060 0.000 0.913 12 R CA -0.189 55.858 56.100 -0.089 0.000 1.075 12 R CB -0.004 30.065 30.300 -0.386 0.000 1.087 12 R HN 0.082 nan 8.270 nan 0.000 0.515 13 L N -0.358 120.925 121.223 0.100 0.000 4.990 13 L HA -0.368 3.973 4.340 0.001 0.000 0.053 13 L C 0.359 177.334 176.870 0.175 0.000 3.174 13 L CA 1.251 56.146 54.840 0.093 0.000 1.483 13 L CB -0.949 41.124 42.059 0.022 0.000 2.968 13 L HN 0.137 nan 8.230 nan 0.000 0.908 14 I N 1.541 122.173 120.570 0.103 0.000 2.312 14 I HA 0.193 4.364 4.170 0.001 0.000 0.291 14 I C -0.284 175.936 176.117 0.172 0.000 1.031 14 I CA 0.047 61.398 61.300 0.085 0.000 1.293 14 I CB 0.584 38.587 38.000 0.005 0.000 1.403 14 I HN 0.436 nan 8.210 nan 0.000 0.484 15 H N 4.097 123.203 119.070 0.061 0.000 2.651 15 H HA 0.651 5.207 4.556 -0.000 0.000 0.252 15 H C 0.166 175.538 175.328 0.074 0.000 1.365 15 H CA -0.429 55.655 56.048 0.060 0.000 1.539 15 H CB 0.430 30.229 29.762 0.062 0.000 1.621 15 H HN 0.788 nan 8.280 nan 0.000 0.526 16 G N 1.905 110.725 108.800 0.034 0.000 2.569 16 G HA2 -0.378 3.583 3.960 0.001 0.000 0.259 16 G HA3 -0.378 3.583 3.960 0.001 0.000 0.259 16 G C 0.835 175.722 174.900 -0.021 0.000 1.263 16 G CA 0.359 45.469 45.100 0.017 0.000 0.928 16 G HN 0.641 nan 8.290 nan 0.000 0.572 17 Q N -0.723 119.076 119.800 -0.002 0.000 2.135 17 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 17 Q C 2.904 178.893 176.000 -0.019 0.000 0.981 17 Q CA 1.990 57.790 55.803 -0.006 0.000 0.856 17 Q CB -0.288 28.450 28.738 -0.000 0.000 0.902 17 Q HN 0.494 nan 8.270 nan 0.000 0.425 18 V N 0.795 120.687 119.914 -0.036 0.000 2.332 18 V HA -0.275 3.845 4.120 0.001 0.000 0.248 18 V C 2.155 178.299 176.094 0.083 0.000 1.055 18 V CA 2.280 64.577 62.300 -0.004 0.000 1.038 18 V CB -0.829 31.003 31.823 0.015 0.000 0.651 18 V HN 0.458 nan 8.190 nan 0.000 0.450 19 T N -0.991 113.543 114.554 -0.033 0.000 2.821 19 T HA -0.161 4.190 4.350 0.001 0.000 0.267 19 T C 1.943 176.772 174.700 0.214 0.000 1.046 19 T CA 1.826 64.009 62.100 0.139 0.000 1.139 19 T CB -0.346 68.525 68.868 0.004 0.000 0.871 19 T HN 0.516 nan 8.240 nan 0.000 0.454 20 T N 1.946 116.558 114.554 0.097 0.000 2.746 20 T HA -0.072 4.279 4.350 0.001 0.000 0.267 20 T C 2.180 176.921 174.700 0.068 0.000 1.039 20 T CA 0.845 62.996 62.100 0.086 0.000 1.142 20 T CB -0.480 68.410 68.868 0.037 0.000 0.866 20 T HN 0.148 nan 8.240 nan 0.000 0.444 21 V N -0.309 119.609 119.914 0.007 0.000 2.343 21 V HA -0.167 3.954 4.120 0.001 0.000 0.247 21 V C 2.047 178.068 176.094 -0.121 0.000 1.051 21 V CA 1.407 63.646 62.300 -0.102 0.000 1.036 21 V CB -0.676 31.019 31.823 -0.213 0.000 0.654 21 V HN 0.609 nan 8.190 nan 0.000 0.451 22 W N -0.174 121.112 121.300 -0.023 0.000 2.358 22 W HA -0.184 4.477 4.660 0.002 0.000 0.303 22 W C 3.031 179.451 176.519 -0.166 0.000 1.208 22 W CA 1.482 58.766 57.345 -0.103 0.000 1.274 22 W CB -0.437 28.981 29.460 -0.069 0.000 1.138 22 W HN 0.144 nan 8.180 nan 0.000 0.515 23 S N 0.404 116.268 115.700 0.273 0.000 2.382 23 S HA -0.204 4.267 4.470 0.001 0.000 0.228 23 S C 1.764 176.430 174.600 0.109 0.000 1.027 23 S CA 1.583 59.945 58.200 0.269 0.000 0.991 23 S CB -0.213 63.181 63.200 0.323 0.000 0.823 23 S HN 0.206 nan 8.310 nan 0.000 0.469 24 K N 0.176 120.611 120.400 0.059 0.000 2.097 24 K HA 0.011 4.332 4.320 0.001 0.000 0.205 24 K C 1.982 178.574 176.600 -0.014 0.000 1.050 24 K CA 1.266 57.560 56.287 0.012 0.000 0.938 24 K CB -0.218 32.273 32.500 -0.014 0.000 0.718 24 K HN 0.229 nan 8.250 nan 0.000 0.442 25 V N 1.152 121.045 119.914 -0.035 0.000 2.358 25 V HA -0.242 3.879 4.120 0.001 0.000 0.246 25 V C 2.256 178.338 176.094 -0.020 0.000 1.047 25 V CA 2.046 64.323 62.300 -0.039 0.000 1.035 25 V CB -0.535 31.261 31.823 -0.045 0.000 0.658 25 V HN 0.353 nan 8.190 nan 0.000 0.452 26 A N -0.709 122.084 122.820 -0.046 0.000 1.969 26 A HA -0.204 4.117 4.320 0.001 0.000 0.218 26 A C 1.398 178.979 177.584 -0.004 0.000 1.169 26 A CA 1.167 53.164 52.037 -0.066 0.000 0.635 26 A CB -0.761 18.136 19.000 -0.172 0.000 0.810 26 A HN 0.741 nan 8.150 nan 0.000 0.445 27 N N -1.510 117.201 118.700 0.017 0.000 2.714 27 N HA -0.178 4.563 4.740 0.001 0.000 0.252 27 N C -0.023 175.507 175.510 0.033 0.000 1.014 27 N CA -0.014 53.051 53.050 0.024 0.000 0.735 27 N CB -0.878 37.615 38.487 0.010 0.000 0.924 27 N HN 0.727 nan 8.380 nan 0.000 0.540 28 A N 0.291 123.147 122.820 0.059 0.000 2.282 28 A HA 0.455 4.775 4.320 0.001 0.000 0.324 28 A C 0.771 178.388 177.584 0.055 0.000 1.119 28 A CA -0.411 51.662 52.037 0.059 0.000 0.880 28 A CB 1.123 20.178 19.000 0.092 0.000 1.294 28 A HN 0.502 nan 8.150 nan 0.000 0.493 29 Q N -0.854 118.968 119.800 0.036 0.000 2.391 29 Q HA 0.165 4.506 4.340 0.001 0.000 0.211 29 Q C 0.503 176.513 176.000 0.017 0.000 0.908 29 Q CA 0.585 56.405 55.803 0.027 0.000 0.920 29 Q CB 0.549 29.300 28.738 0.022 0.000 1.056 29 Q HN 0.563 nan 8.270 nan 0.000 0.523 30 R N 0.510 121.015 120.500 0.009 0.000 2.584 30 R HA 0.427 4.768 4.340 0.001 0.000 0.276 30 R C -1.696 174.586 176.300 -0.030 0.000 1.046 30 R CA -0.420 55.666 56.100 -0.023 0.000 0.906 30 R CB 1.319 31.583 30.300 -0.060 0.000 1.215 30 R HN 0.001 nan 8.270 nan 0.000 0.449 31 I N 5.777 126.300 120.570 -0.079 0.000 2.321 31 I HA 0.342 4.513 4.170 0.001 0.000 0.291 31 I C -0.156 175.867 176.117 -0.157 0.000 0.998 31 I CA -0.561 60.619 61.300 -0.199 0.000 1.227 31 I CB 1.498 39.285 38.000 -0.355 0.000 1.368 31 I HN 0.434 nan 8.210 nan 0.000 0.466 32 I N 7.366 127.866 120.570 -0.116 0.000 2.382 32 I HA 0.314 4.485 4.170 0.001 0.000 0.286 32 I C -0.549 175.511 176.117 -0.095 0.000 1.002 32 I CA -0.696 60.579 61.300 -0.040 0.000 1.135 32 I CB 1.599 39.657 38.000 0.098 0.000 1.288 32 I HN 0.364 nan 8.210 nan 0.000 0.448 33 I N 6.309 126.800 120.570 -0.132 0.000 2.337 33 I HA 0.116 4.286 4.170 0.001 0.000 0.291 33 I C -0.162 175.845 176.117 -0.183 0.000 1.046 33 I CA 0.210 61.401 61.300 -0.180 0.000 1.324 33 I CB 0.631 38.561 38.000 -0.117 0.000 1.409 33 I HN 0.539 nan 8.210 nan 0.000 0.494 34 C N 6.795 125.881 119.300 -0.357 0.000 2.203 34 C HA 0.524 4.985 4.460 0.001 0.000 0.325 34 C C 0.236 175.134 174.990 -0.154 0.000 1.156 34 C CA -0.588 58.237 59.018 -0.322 0.000 1.597 34 C CB -1.482 25.881 27.740 -0.628 0.000 2.148 34 C HN 0.782 nan 8.230 nan 0.000 0.472 35 N N 1.990 120.657 118.700 -0.056 0.000 2.718 35 N HA 0.044 4.784 4.740 0.001 0.000 0.260 35 N C -0.185 175.343 175.510 0.031 0.000 1.089 35 N CA -0.272 52.779 53.050 0.001 0.000 1.021 35 N CB 1.375 39.869 38.487 0.012 0.000 1.618 35 N HN 0.414 nan 8.380 nan 0.000 0.554 36 D N 1.338 121.744 120.400 0.010 0.000 2.104 36 D HA -0.142 4.498 4.640 0.001 0.000 0.194 36 D C 0.828 177.179 176.300 0.085 0.000 0.994 36 D CA 1.500 55.508 54.000 0.012 0.000 0.830 36 D CB 0.310 41.101 40.800 -0.014 0.000 0.959 36 D HN 0.592 nan 8.370 nan 0.000 0.452 37 D N -0.001 120.435 120.400 0.060 0.000 2.194 37 D HA -0.050 4.591 4.640 0.001 0.000 0.204 37 D C 2.254 178.595 176.300 0.069 0.000 0.964 37 D CA 0.318 54.354 54.000 0.060 0.000 0.846 37 D CB 0.265 41.082 40.800 0.028 0.000 0.962 37 D HN 0.077 nan 8.370 nan 0.000 0.490 38 V N 1.344 121.297 119.914 0.066 0.000 2.407 38 V HA -0.228 3.893 4.120 0.001 0.000 0.248 38 V C 2.171 178.303 176.094 0.064 0.000 1.055 38 V CA 1.121 63.449 62.300 0.046 0.000 1.049 38 V CB -0.660 31.180 31.823 0.028 0.000 0.662 38 V HN 0.095 nan 8.190 nan 0.000 0.455 39 F N 1.705 121.638 119.950 -0.029 0.000 2.250 39 F HA -0.158 4.370 4.527 0.001 0.000 0.301 39 F C 1.997 177.786 175.800 -0.019 0.000 1.077 39 F CA 1.519 59.504 58.000 -0.026 0.000 1.348 39 F CB -0.075 38.910 39.000 -0.026 0.000 1.040 39 F HN 0.228 nan 8.300 nan 0.000 0.509 40 N N -0.138 118.631 118.700 0.115 0.000 2.336 40 N HA -0.039 4.702 4.740 0.001 0.000 0.189 40 N C -0.456 175.038 175.510 -0.027 0.000 1.113 40 N CA 0.367 53.444 53.050 0.045 0.000 0.858 40 N CB -0.246 38.303 38.487 0.105 0.000 0.970 40 N HN 0.265 nan 8.380 nan 0.000 0.471 41 D N 0.933 121.306 120.400 -0.045 0.000 2.454 41 D HA 0.120 4.760 4.640 0.001 0.000 0.225 41 D C 0.629 176.884 176.300 -0.076 0.000 1.081 41 D CA -0.148 53.825 54.000 -0.044 0.000 0.864 41 D CB 1.088 41.874 40.800 -0.023 0.000 1.040 41 D HN 0.064 nan 8.370 nan 0.000 0.517 42 E N 1.648 121.802 120.200 -0.077 0.000 2.077 42 E HA -0.122 4.229 4.350 0.001 0.000 0.193 42 E C 1.898 178.459 176.600 -0.066 0.000 0.989 42 E CA 0.912 57.261 56.400 -0.087 0.000 0.800 42 E CB 0.413 30.071 29.700 -0.070 0.000 0.746 42 E HN 0.335 nan 8.360 nan 0.000 0.452 43 V N 1.073 120.960 119.914 -0.046 0.000 2.307 43 V HA -0.246 3.875 4.120 0.001 0.000 0.245 43 V C 2.423 178.497 176.094 -0.034 0.000 1.045 43 V CA 1.929 64.208 62.300 -0.034 0.000 1.024 43 V CB -0.469 31.340 31.823 -0.023 0.000 0.651 43 V HN 0.166 nan 8.190 nan 0.000 0.449 44 R N -0.109 120.371 120.500 -0.033 0.000 2.081 44 R HA -0.167 4.174 4.340 0.001 0.000 0.235 44 R C 2.535 178.811 176.300 -0.041 0.000 1.131 44 R CA 1.700 57.783 56.100 -0.029 0.000 0.960 44 R CB -0.250 30.036 30.300 -0.022 0.000 0.856 44 R HN 0.374 nan 8.270 nan 0.000 0.436 45 R N -0.690 119.772 120.500 -0.063 0.000 2.096 45 R HA -0.091 4.249 4.340 0.001 0.000 0.235 45 R C 1.803 178.062 176.300 -0.068 0.000 1.127 45 R CA 2.018 58.068 56.100 -0.083 0.000 0.968 45 R CB -0.161 30.053 30.300 -0.144 0.000 0.861 45 R HN 0.226 nan 8.270 nan 0.000 0.440 46 T N 1.147 115.664 114.554 -0.061 0.000 2.777 46 T HA -0.094 4.257 4.350 0.001 0.000 0.266 46 T C 1.583 176.263 174.700 -0.033 0.000 1.040 46 T CA 0.926 62.997 62.100 -0.047 0.000 1.141 46 T CB -0.095 68.747 68.868 -0.043 0.000 0.868 46 T HN 0.045 nan 8.240 nan 0.000 0.444 47 L N 0.805 122.012 121.223 -0.027 0.000 2.042 47 L HA -0.018 4.323 4.340 0.001 0.000 0.210 47 L C 2.313 179.173 176.870 -0.016 0.000 1.076 47 L CA 1.415 56.245 54.840 -0.016 0.000 0.749 47 L CB -1.005 41.048 42.059 -0.010 0.000 0.893 47 L HN 0.268 nan 8.230 nan 0.000 0.432 48 L N -1.440 119.768 121.223 -0.025 0.000 2.017 48 L HA -0.238 4.102 4.340 0.001 0.000 0.208 48 L C 2.756 179.606 176.870 -0.034 0.000 1.073 48 L CA 1.110 55.932 54.840 -0.030 0.000 0.745 48 L CB -0.405 41.629 42.059 -0.042 0.000 0.894 48 L HN 0.183 nan 8.230 nan 0.000 0.432 49 R N 0.406 120.885 120.500 -0.036 0.000 2.091 49 R HA -0.180 4.161 4.340 0.001 0.000 0.238 49 R C 2.246 178.533 176.300 -0.022 0.000 1.136 49 R CA 1.578 57.659 56.100 -0.032 0.000 0.959 49 R CB -0.294 29.986 30.300 -0.034 0.000 0.856 49 R HN 0.442 nan 8.270 nan 0.000 0.437 50 Q N -1.021 118.768 119.800 -0.018 0.000 2.369 50 Q HA 0.045 4.386 4.340 0.001 0.000 0.206 50 Q C 1.133 177.130 176.000 -0.005 0.000 0.963 50 Q CA 1.056 56.853 55.803 -0.010 0.000 0.894 50 Q CB 0.188 28.920 28.738 -0.009 0.000 0.965 50 Q HN 0.371 nan 8.270 nan 0.000 0.475 51 A N 0.876 123.692 122.820 -0.007 0.000 2.415 51 A HA 0.458 4.779 4.320 0.001 0.000 0.248 51 A C 0.704 178.285 177.584 -0.004 0.000 1.299 51 A CA -0.152 51.886 52.037 0.000 0.000 0.899 51 A CB 0.004 19.007 19.000 0.006 0.000 0.997 51 A HN 0.252 nan 8.150 nan 0.000 0.506 52 A N 1.551 124.366 122.820 -0.009 0.000 2.524 52 A HA 0.487 4.808 4.320 0.001 0.000 0.250 52 A C -2.197 175.390 177.584 0.005 0.000 1.078 52 A CA -0.803 51.228 52.037 -0.010 0.000 0.761 52 A CB -0.442 18.551 19.000 -0.012 0.000 1.012 52 A HN 0.300 nan 8.150 nan 0.000 0.500 53 P HA 0.195 nan 4.420 nan 0.000 0.267 53 P C -2.462 174.852 177.300 0.024 0.000 1.200 53 P CA -0.743 62.374 63.100 0.029 0.000 0.772 53 P CB -0.306 31.427 31.700 0.055 0.000 0.855 54 P HA -0.009 nan 4.420 nan 0.000 0.261 54 P C 1.025 178.338 177.300 0.021 0.000 1.173 54 P CA 1.526 64.636 63.100 0.018 0.000 0.760 54 P CB -0.055 31.654 31.700 0.015 0.000 0.783 55 G N 1.662 110.473 108.800 0.017 0.000 2.184 55 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 55 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 55 G C 0.060 174.974 174.900 0.022 0.000 0.975 55 G CA -0.189 44.922 45.100 0.019 0.000 0.642 55 G HN 0.416 nan 8.290 nan 0.000 0.536 56 M N 0.035 119.648 119.600 0.022 0.000 2.436 56 M HA 0.488 4.969 4.480 0.001 0.000 0.331 56 M C 0.390 176.693 176.300 0.006 0.000 1.135 56 M CA -0.613 54.700 55.300 0.021 0.000 0.987 56 M CB 1.715 34.333 32.600 0.031 0.000 1.687 56 M HN 0.111 nan 8.290 nan 0.000 0.445 57 K N 1.072 121.472 120.400 -0.000 0.000 2.118 57 K HA 0.737 5.058 4.320 0.001 0.000 0.267 57 K C -0.956 175.625 176.600 -0.033 0.000 0.991 57 K CA -0.689 55.590 56.287 -0.012 0.000 0.916 57 K CB 1.677 34.171 32.500 -0.010 0.000 1.041 57 K HN 0.390 nan 8.250 nan 0.000 0.455 58 V N 2.464 122.354 119.914 -0.039 0.000 2.638 58 V HA 0.308 4.429 4.120 0.001 0.000 0.306 58 V C -1.122 174.943 176.094 -0.050 0.000 1.052 58 V CA -0.993 61.271 62.300 -0.060 0.000 0.885 58 V CB 1.800 33.585 31.823 -0.063 0.000 0.999 58 V HN 0.819 nan 8.190 nan 0.000 0.424 59 N N 2.222 120.890 118.700 -0.054 0.000 2.229 59 N HA 0.759 5.500 4.740 0.001 0.000 0.298 59 N C -1.335 174.165 175.510 -0.017 0.000 1.114 59 N CA -0.588 52.445 53.050 -0.029 0.000 0.776 59 N CB 2.642 41.115 38.487 -0.023 0.000 1.501 59 N HN 0.393 nan 8.380 nan 0.000 0.474 60 V N 1.369 121.296 119.914 0.022 0.000 2.448 60 V HA 0.705 4.826 4.120 0.001 0.000 0.295 60 V C -0.385 175.866 176.094 0.262 0.000 1.025 60 V CA -0.727 61.614 62.300 0.069 0.000 0.859 60 V CB 1.242 33.077 31.823 0.020 0.000 0.988 60 V HN 0.555 nan 8.190 nan 0.000 0.431 61 V N 1.793 121.837 119.914 0.216 0.000 3.007 61 V HA 0.846 4.967 4.120 0.001 0.000 0.311 61 V C 0.087 176.146 176.094 -0.058 0.000 1.120 61 V CA -0.633 61.761 62.300 0.157 0.000 0.980 61 V CB 1.934 33.768 31.823 0.018 0.000 1.033 61 V HN 0.896 nan 8.190 nan 0.000 0.429 62 S N 2.556 118.003 115.700 -0.422 0.000 2.596 62 S HA 0.320 4.790 4.470 0.001 0.000 0.260 62 S C 0.904 175.393 174.600 -0.185 0.000 1.336 62 S CA -0.350 57.650 58.200 -0.333 0.000 0.993 62 S CB 0.723 63.617 63.200 -0.510 0.000 0.923 62 S HN 0.799 nan 8.310 nan 0.000 0.567 63 L N 1.059 122.208 121.223 -0.122 0.000 2.083 63 L HA -0.016 4.325 4.340 0.001 0.000 0.209 63 L C 2.766 179.593 176.870 -0.072 0.000 1.083 63 L CA 2.003 56.796 54.840 -0.079 0.000 0.752 63 L CB -1.662 40.369 42.059 -0.046 0.000 0.899 63 L HN 0.996 nan 8.230 nan 0.000 0.433 64 E N -0.110 120.035 120.200 -0.092 0.000 2.058 64 E HA -0.299 4.051 4.350 0.001 0.000 0.194 64 E C 2.264 178.833 176.600 -0.051 0.000 0.997 64 E CA 1.560 57.920 56.400 -0.067 0.000 0.801 64 E CB 0.025 29.673 29.700 -0.087 0.000 0.746 64 E HN 0.404 nan 8.360 nan 0.000 0.450 65 K N -0.016 120.320 120.400 -0.106 0.000 2.097 65 K HA -0.091 4.230 4.320 0.001 0.000 0.205 65 K C 2.011 178.613 176.600 0.002 0.000 1.050 65 K CA 1.024 57.272 56.287 -0.064 0.000 0.938 65 K CB -0.163 32.254 32.500 -0.138 0.000 0.718 65 K HN 0.163 nan 8.250 nan 0.000 0.442 66 A N 0.705 123.513 122.820 -0.021 0.000 1.892 66 A HA -0.156 4.165 4.320 0.001 0.000 0.218 66 A C 2.234 179.886 177.584 0.114 0.000 1.188 66 A CA 1.951 54.002 52.037 0.024 0.000 0.631 66 A CB -0.835 18.117 19.000 -0.079 0.000 0.822 66 A HN 0.174 nan 8.150 nan 0.000 0.447 67 V N -0.282 119.690 119.914 0.097 0.000 2.343 67 V HA -0.237 3.884 4.120 0.001 0.000 0.247 67 V C 3.058 179.361 176.094 0.348 0.000 1.051 67 V CA 1.974 64.398 62.300 0.207 0.000 1.036 67 V CB -1.284 30.626 31.823 0.144 0.000 0.654 67 V HN 0.643 nan 8.190 nan 0.000 0.451 68 A N 0.633 123.579 122.820 0.211 0.000 1.877 68 A HA -0.166 4.155 4.320 0.001 0.000 0.216 68 A C 2.407 180.135 177.584 0.240 0.000 1.186 68 A CA 2.367 54.528 52.037 0.206 0.000 0.620 68 A CB -0.819 18.247 19.000 0.111 0.000 0.822 68 A HN 0.624 nan 8.150 nan 0.000 0.443 69 V N -3.247 116.790 119.914 0.205 0.000 2.427 69 V HA -0.254 3.867 4.120 0.001 0.000 0.248 69 V C 2.333 178.567 176.094 0.234 0.000 1.051 69 V CA 2.050 64.480 62.300 0.216 0.000 1.048 69 V CB -1.461 30.401 31.823 0.064 0.000 0.666 69 V HN 0.545 nan 8.190 nan 0.000 0.456 70 Y N 2.161 122.518 120.300 0.096 0.000 2.207 70 Y HA -0.242 4.309 4.550 0.001 0.000 0.287 70 Y C 2.334 178.189 175.900 -0.075 0.000 1.156 70 Y CA 2.450 60.551 58.100 0.002 0.000 1.182 70 Y CB -0.418 38.010 38.460 -0.055 0.000 0.979 70 Y HN 0.441 nan 8.280 nan 0.000 0.521 71 H N -1.077 118.116 119.070 0.204 0.000 2.539 71 H HA 0.106 4.663 4.556 0.001 0.000 0.269 71 H C 0.023 175.385 175.328 0.057 0.000 0.980 71 H CA 0.124 56.236 56.048 0.107 0.000 1.152 71 H CB -0.185 29.675 29.762 0.164 0.000 1.407 71 H HN 0.069 nan 8.280 nan 0.000 0.564 72 N N 1.583 120.382 118.700 0.166 0.000 2.406 72 N HA 0.029 4.770 4.740 0.001 0.000 0.251 72 N C -1.949 173.576 175.510 0.026 0.000 1.069 72 N CA -2.227 50.891 53.050 0.113 0.000 0.947 72 N CB 1.297 39.889 38.487 0.175 0.000 1.111 72 N HN -0.012 nan 8.380 nan 0.000 0.497 73 P HA -0.161 nan 4.420 nan 0.000 0.222 73 P C 1.064 178.294 177.300 -0.117 0.000 1.142 73 P CA 0.948 64.016 63.100 -0.054 0.000 0.788 73 P CB 0.277 31.953 31.700 -0.040 0.000 0.767 74 Q N -1.079 118.585 119.800 -0.227 0.000 2.234 74 Q HA -0.177 4.164 4.340 0.001 0.000 0.206 74 Q C 0.530 176.244 176.000 -0.476 0.000 0.980 74 Q CA 1.338 56.890 55.803 -0.417 0.000 0.869 74 Q CB -0.232 28.118 28.738 -0.647 0.000 0.912 74 Q HN 0.363 nan 8.270 nan 0.000 0.436 75 Y N -0.601 119.678 120.300 -0.035 0.000 2.681 75 Y HA 0.133 4.684 4.550 0.002 0.000 0.267 75 Y C 1.757 177.608 175.900 -0.082 0.000 1.166 75 Y CA -0.333 57.738 58.100 -0.048 0.000 1.209 75 Y CB 0.271 38.706 38.460 -0.041 0.000 1.161 75 Y HN 0.188 nan 8.280 nan 0.000 0.534 76 Q N 1.136 120.939 119.800 0.006 0.000 2.096 76 Q HA -0.238 4.103 4.340 0.001 0.000 0.208 76 Q C 0.601 176.581 176.000 -0.033 0.000 0.993 76 Q CA 2.425 58.203 55.803 -0.042 0.000 0.862 76 Q CB 0.079 28.790 28.738 -0.045 0.000 0.915 76 Q HN 0.361 nan 8.270 nan 0.000 0.416 77 D N 0.045 120.442 120.400 -0.006 0.000 2.363 77 D HA 0.054 4.695 4.640 0.001 0.000 0.214 77 D C -0.559 175.747 176.300 0.010 0.000 1.093 77 D CA 0.021 54.019 54.000 -0.004 0.000 0.837 77 D CB 0.135 40.933 40.800 -0.003 0.000 0.948 77 D HN 0.399 nan 8.370 nan 0.000 0.507 78 E N 1.461 121.680 120.200 0.032 0.000 2.344 78 E HA 0.092 4.443 4.350 0.001 0.000 0.270 78 E C -0.147 176.449 176.600 -0.006 0.000 1.021 78 E CA -0.109 56.312 56.400 0.035 0.000 0.887 78 E CB 0.647 30.397 29.700 0.083 0.000 0.997 78 E HN -0.020 nan 8.360 nan 0.000 0.429 79 T N 0.649 115.200 114.554 -0.005 0.000 2.806 79 T HA 0.505 4.856 4.350 0.001 0.000 0.290 79 T C -0.236 174.446 174.700 -0.031 0.000 0.966 79 T CA -0.904 61.186 62.100 -0.016 0.000 1.060 79 T CB 1.287 70.156 68.868 0.002 0.000 0.927 79 T HN 0.142 nan 8.240 nan 0.000 0.485 80 V N 3.885 123.758 119.914 -0.068 0.000 2.709 80 V HA 0.541 4.662 4.120 0.001 0.000 0.308 80 V C -1.091 174.975 176.094 -0.047 0.000 1.062 80 V CA -1.076 61.155 62.300 -0.114 0.000 0.901 80 V CB 1.954 33.593 31.823 -0.308 0.000 1.003 80 V HN 0.913 nan 8.190 nan 0.000 0.425 81 F N 5.364 125.224 119.950 -0.150 0.000 2.347 81 F HA 0.558 5.085 4.527 0.000 0.000 0.366 81 F C -0.748 175.021 175.800 -0.053 0.000 1.107 81 F CA -1.856 56.099 58.000 -0.074 0.000 1.058 81 F CB 0.250 39.243 39.000 -0.010 0.000 1.236 81 F HN 0.467 nan 8.300 nan 0.000 0.456 82 Y N 5.865 126.346 120.300 0.302 0.000 2.299 82 Y HA 0.448 4.999 4.550 0.001 0.000 0.326 82 Y C -0.132 175.728 175.900 -0.068 0.000 1.164 82 Y CA -0.833 57.248 58.100 -0.032 0.000 1.234 82 Y CB 1.424 39.852 38.460 -0.053 0.000 1.219 82 Y HN 0.381 nan 8.280 nan 0.000 0.497 83 L N 4.273 125.378 121.223 -0.197 0.000 2.362 83 L HA 0.504 4.844 4.340 0.001 0.000 0.275 83 L C -1.186 175.431 176.870 -0.421 0.000 0.998 83 L CA -0.509 54.220 54.840 -0.185 0.000 0.820 83 L CB 1.375 43.310 42.059 -0.207 0.000 1.270 83 L HN 0.536 nan 8.230 nan 0.000 0.415 84 F N -0.744 119.208 119.950 0.004 0.000 2.611 84 F HA 0.378 4.906 4.527 0.001 0.000 0.324 84 F C 1.076 176.869 175.800 -0.012 0.000 1.061 84 F CA -0.576 57.407 58.000 -0.028 0.000 0.954 84 F CB 2.196 41.168 39.000 -0.047 0.000 1.301 84 F HN 0.477 nan 8.300 nan 0.000 0.482 85 T N -2.654 112.013 114.554 0.189 0.000 3.022 85 T HA 0.286 4.637 4.350 0.001 0.000 0.250 85 T C -0.249 174.499 174.700 0.081 0.000 1.060 85 T CA 0.215 62.378 62.100 0.105 0.000 1.013 85 T CB -0.687 68.219 68.868 0.064 0.000 0.982 85 T HN 0.681 nan 8.240 nan 0.000 0.508 86 N N -0.539 118.202 118.700 0.070 0.000 2.859 86 N HA 0.414 5.155 4.740 0.001 0.000 0.250 86 N C -2.923 172.471 175.510 -0.193 0.000 1.341 86 N CA -1.589 51.439 53.050 -0.036 0.000 0.881 86 N CB 0.919 39.419 38.487 0.023 0.000 1.516 86 N HN -0.289 nan 8.380 nan 0.000 0.503 87 P HA -0.101 nan 4.420 nan 0.000 0.222 87 P C 0.549 177.521 177.300 -0.547 0.000 1.153 87 P CA 1.267 63.961 63.100 -0.676 0.000 0.798 87 P CB -0.046 30.837 31.700 -1.361 0.000 0.796 88 H N 0.495 119.380 119.070 -0.307 0.000 2.352 88 H HA -0.106 4.451 4.556 0.001 0.000 0.299 88 H C 1.441 176.654 175.328 -0.191 0.000 1.097 88 H CA 1.596 57.513 56.048 -0.219 0.000 1.311 88 H CB -0.786 28.883 29.762 -0.156 0.000 1.377 88 H HN 0.164 nan 8.280 nan 0.000 0.504 89 D N 0.343 120.717 120.400 -0.044 0.000 2.144 89 D HA -0.093 4.548 4.640 0.001 0.000 0.199 89 D C 2.432 178.622 176.300 -0.184 0.000 0.984 89 D CA 0.454 54.435 54.000 -0.031 0.000 0.834 89 D CB -0.246 40.625 40.800 0.118 0.000 0.955 89 D HN 0.123 nan 8.370 nan 0.000 0.465 90 V N 0.987 120.590 119.914 -0.517 0.000 2.295 90 V HA -0.208 3.913 4.120 0.001 0.000 0.246 90 V C 2.457 178.340 176.094 -0.352 0.000 1.049 90 V CA 1.037 62.883 62.300 -0.757 0.000 1.024 90 V CB -0.498 30.776 31.823 -0.915 0.000 0.648 90 V HN 0.149 nan 8.190 nan 0.000 0.447 91 L N 0.198 121.258 121.223 -0.272 0.000 2.042 91 L HA -0.184 4.157 4.340 0.001 0.000 0.210 91 L C 2.469 179.273 176.870 -0.110 0.000 1.076 91 L CA 2.522 57.262 54.840 -0.167 0.000 0.749 91 L CB -1.137 40.834 42.059 -0.147 0.000 0.893 91 L HN 0.360 nan 8.230 nan 0.000 0.432 92 T N -0.482 114.017 114.554 -0.092 0.000 2.720 92 T HA -0.246 4.105 4.350 0.001 0.000 0.268 92 T C 1.885 176.550 174.700 -0.058 0.000 1.037 92 T CA 2.235 64.301 62.100 -0.058 0.000 1.144 92 T CB -0.219 68.625 68.868 -0.041 0.000 0.864 92 T HN 0.337 nan 8.240 nan 0.000 0.444 93 M N 0.231 119.784 119.600 -0.077 0.000 2.156 93 M HA -0.030 4.451 4.480 0.001 0.000 0.264 93 M C 2.485 178.730 176.300 -0.091 0.000 1.067 93 M CA 1.013 56.266 55.300 -0.078 0.000 1.131 93 M CB -0.442 32.106 32.600 -0.088 0.000 1.368 93 M HN 0.064 nan 8.290 nan 0.000 0.416 94 V N 0.531 120.383 119.914 -0.104 0.000 2.392 94 V HA -0.272 3.848 4.120 0.001 0.000 0.249 94 V C 2.210 178.276 176.094 -0.046 0.000 1.059 94 V CA 1.806 64.056 62.300 -0.082 0.000 1.051 94 V CB -0.749 31.024 31.823 -0.083 0.000 0.658 94 V HN 0.434 nan 8.190 nan 0.000 0.455 95 R N -0.410 120.064 120.500 -0.043 0.000 2.237 95 R HA -0.074 4.267 4.340 0.001 0.000 0.219 95 R C 1.577 177.874 176.300 -0.005 0.000 1.080 95 R CA 0.768 56.855 56.100 -0.022 0.000 0.995 95 R CB -0.091 30.193 30.300 -0.027 0.000 0.875 95 R HN 0.615 nan 8.270 nan 0.000 0.462 96 Q N -0.868 118.934 119.800 0.002 0.000 2.189 96 Q HA 0.181 4.521 4.340 0.001 0.000 0.221 96 Q C 0.359 176.434 176.000 0.125 0.000 0.848 96 Q CA 0.252 56.079 55.803 0.040 0.000 1.007 96 Q CB 1.620 30.381 28.738 0.038 0.000 1.116 96 Q HN 0.461 nan 8.270 nan 0.000 0.481 97 G N 0.141 108.994 108.800 0.088 0.000 2.176 97 G HA2 -0.236 3.725 3.960 0.001 0.000 0.232 97 G HA3 -0.236 3.725 3.960 0.001 0.000 0.232 97 G C 0.187 175.079 174.900 -0.013 0.000 0.986 97 G CA -0.205 44.990 45.100 0.159 0.000 0.643 97 G HN 0.242 nan 8.290 nan 0.000 0.522 98 V N 2.029 121.789 119.914 -0.257 0.000 2.439 98 V HA 0.253 4.374 4.120 0.001 0.000 0.271 98 V C 0.840 176.778 176.094 -0.260 0.000 1.040 98 V CA 0.290 62.164 62.300 -0.709 0.000 1.002 98 V CB 1.227 32.691 31.823 -0.598 0.000 1.000 98 V HN 0.443 nan 8.190 nan 0.000 0.477 99 Q N 5.381 125.119 119.800 -0.104 0.000 2.344 99 Q HA 0.448 4.789 4.340 0.001 0.000 0.253 99 Q C -0.666 175.385 176.000 0.084 0.000 1.050 99 Q CA 0.149 55.987 55.803 0.057 0.000 0.912 99 Q CB 0.835 29.659 28.738 0.143 0.000 1.258 99 Q HN 0.663 nan 8.270 nan 0.000 0.443 100 I N 1.764 122.369 120.570 0.059 0.000 2.420 100 I HA 0.225 4.396 4.170 0.001 0.000 0.282 100 I C 0.605 176.754 176.117 0.054 0.000 1.019 100 I CA -0.281 61.070 61.300 0.085 0.000 1.130 100 I CB 1.576 39.629 38.000 0.089 0.000 1.262 100 I HN 0.664 nan 8.210 nan 0.000 0.454 101 A N 4.143 126.998 122.820 0.058 0.000 1.874 101 A HA 0.013 4.334 4.320 0.001 0.000 0.214 101 A C 1.168 178.772 177.584 0.035 0.000 1.189 101 A CA 1.383 53.445 52.037 0.042 0.000 0.615 101 A CB 0.048 19.073 19.000 0.042 0.000 0.830 101 A HN 0.591 nan 8.150 nan 0.000 0.443 102 T N -1.287 113.291 114.554 0.040 0.000 2.886 102 T HA 0.539 4.890 4.350 0.001 0.000 0.292 102 T C -1.099 173.625 174.700 0.039 0.000 1.012 102 T CA -0.609 61.511 62.100 0.033 0.000 0.982 102 T CB 1.025 69.910 68.868 0.029 0.000 1.018 102 T HN 0.208 nan 8.240 nan 0.000 0.451 103 L N 5.428 126.669 121.223 0.029 0.000 2.287 103 L HA 0.503 4.843 4.340 0.001 0.000 0.287 103 L C 0.179 177.056 176.870 0.013 0.000 1.022 103 L CA -0.754 54.104 54.840 0.031 0.000 0.814 103 L CB 1.127 43.199 42.059 0.022 0.000 1.217 103 L HN 0.831 nan 8.230 nan 0.000 0.420 104 N N 5.732 124.424 118.700 -0.015 0.000 2.472 104 N HA 0.214 4.955 4.740 0.001 0.000 0.277 104 N C -1.097 174.380 175.510 -0.056 0.000 1.081 104 N CA -0.605 52.397 53.050 -0.081 0.000 0.973 104 N CB 1.088 39.420 38.487 -0.258 0.000 1.105 104 N HN 0.403 nan 8.380 nan 0.000 0.470 105 I N 3.342 123.889 120.570 -0.039 0.000 2.355 105 I HA 0.261 4.432 4.170 0.001 0.000 0.288 105 I C 1.196 177.310 176.117 -0.004 0.000 0.999 105 I CA -0.435 60.868 61.300 0.004 0.000 1.163 105 I CB 0.749 38.741 38.000 -0.013 0.000 1.316 105 I HN 0.802 nan 8.210 nan 0.000 0.454 106 G N 4.198 113.001 108.800 0.006 0.000 2.739 106 G HA2 0.420 4.381 3.960 0.001 0.000 0.200 106 G HA3 0.420 4.381 3.960 0.001 0.000 0.200 106 G C 0.481 175.435 174.900 0.089 0.000 1.069 106 G CA 0.125 45.251 45.100 0.042 0.000 0.768 106 G HN 0.767 nan 8.290 nan 0.000 0.565 107 G N 0.280 109.129 108.800 0.081 0.000 2.552 107 G HA2 0.493 4.454 3.960 0.001 0.000 0.288 107 G HA3 0.493 4.454 3.960 0.001 0.000 0.288 107 G C -1.247 173.698 174.900 0.075 0.000 1.358 107 G CA -0.616 44.531 45.100 0.078 0.000 1.305 107 G HN 0.054 nan 8.290 nan 0.000 0.602 108 M N 2.566 122.215 119.600 0.082 0.000 2.067 108 M HA 0.500 4.981 4.480 0.001 0.000 0.286 108 M C 0.327 176.681 176.300 0.089 0.000 0.922 108 M CA -0.609 54.741 55.300 0.083 0.000 0.937 108 M CB 2.069 34.732 32.600 0.105 0.000 1.550 108 M HN 0.685 nan 8.290 nan 0.000 0.433 109 A N 2.484 125.350 122.820 0.077 0.000 2.407 109 A HA 0.263 4.584 4.320 0.001 0.000 0.248 109 A C -0.984 176.687 177.584 0.144 0.000 1.082 109 A CA -0.160 51.943 52.037 0.109 0.000 0.785 109 A CB 0.347 19.394 19.000 0.079 0.000 1.020 109 A HN 0.920 nan 8.150 nan 0.000 0.489 110 W N 2.952 124.260 121.300 0.013 0.000 2.218 110 W HA 0.506 5.167 4.660 0.002 0.000 0.326 110 W C 0.734 177.259 176.519 0.011 0.000 1.276 110 W CA 0.172 57.526 57.345 0.014 0.000 1.210 110 W CB 0.532 29.999 29.460 0.012 0.000 1.143 110 W HN 0.835 nan 8.180 nan 0.000 0.563 111 R N 4.296 124.382 120.500 -0.691 0.000 2.734 111 R HA 0.521 4.862 4.340 0.001 0.000 0.271 111 R C -2.964 172.556 176.300 -1.301 0.000 1.021 111 R CA -2.236 53.457 56.100 -0.678 0.000 0.893 111 R CB 0.828 30.973 30.300 -0.259 0.000 1.244 111 R HN 0.136 nan 8.270 nan 0.000 0.464 112 P HA 0.049 nan 4.420 nan 0.000 0.262 112 P C 0.502 177.553 177.300 -0.415 0.000 1.182 112 P CA 1.747 64.507 63.100 -0.566 0.000 0.761 112 P CB 0.650 32.238 31.700 -0.187 0.000 0.795 113 G N 1.614 110.211 108.800 -0.337 0.000 2.218 113 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 113 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 113 G C 0.072 174.838 174.900 -0.225 0.000 0.994 113 G CA -0.341 44.633 45.100 -0.212 0.000 0.637 113 G HN 0.505 nan 8.290 nan 0.000 0.505 114 K N 0.256 120.415 120.400 -0.400 0.000 2.185 114 K HA 0.693 5.014 4.320 0.001 0.000 0.240 114 K C -0.496 176.002 176.600 -0.170 0.000 0.983 114 K CA -0.713 55.394 56.287 -0.299 0.000 0.873 114 K CB 1.579 33.854 32.500 -0.375 0.000 1.118 114 K HN -0.001 nan 8.250 nan 0.000 0.441 115 K N 1.939 122.351 120.400 0.019 0.000 2.345 115 K HA 0.211 4.532 4.320 0.001 0.000 0.255 115 K C -0.518 176.212 176.600 0.217 0.000 0.934 115 K CA -0.762 55.632 56.287 0.178 0.000 0.801 115 K CB 2.120 34.688 32.500 0.113 0.000 1.137 115 K HN 0.530 nan 8.250 nan 0.000 0.424 116 Q N 2.009 121.999 119.800 0.318 0.000 2.311 116 Q HA 0.014 4.355 4.340 0.001 0.000 0.272 116 Q C 0.641 176.712 176.000 0.119 0.000 1.012 116 Q CA 0.065 56.008 55.803 0.235 0.000 0.891 116 Q CB 0.669 29.509 28.738 0.169 0.000 1.201 116 Q HN 0.555 nan 8.270 nan 0.000 0.391 117 L N 3.344 124.621 121.223 0.091 0.000 2.200 117 L HA 0.323 4.664 4.340 0.001 0.000 0.200 117 L C 0.386 177.273 176.870 0.029 0.000 1.072 117 L CA 1.354 56.221 54.840 0.046 0.000 0.787 117 L CB 0.536 42.613 42.059 0.030 0.000 0.957 117 L HN 0.748 nan 8.230 nan 0.000 0.459 118 T N -1.727 112.849 114.554 0.037 0.000 2.693 118 T HA 0.188 4.539 4.350 0.001 0.000 0.304 118 T C -1.493 173.228 174.700 0.036 0.000 1.471 118 T CA -0.828 61.286 62.100 0.025 0.000 0.993 118 T CB 0.812 69.688 68.868 0.013 0.000 1.554 118 T HN 0.120 nan 8.240 nan 0.000 0.496 119 K N 1.132 121.549 120.400 0.028 0.000 2.489 119 K HA 0.356 4.677 4.320 0.001 0.000 0.278 119 K C 1.077 177.706 176.600 0.049 0.000 1.000 119 K CA 1.107 57.413 56.287 0.032 0.000 1.012 119 K CB -0.003 32.512 32.500 0.025 0.000 0.903 119 K HN 1.169 nan 8.250 nan 0.000 0.485 120 A N 1.773 124.628 122.820 0.059 0.000 4.030 120 A HA -0.167 4.154 4.320 0.001 0.000 0.261 120 A C -0.178 177.454 177.584 0.080 0.000 0.920 120 A CA 1.262 53.341 52.037 0.071 0.000 1.304 120 A CB -1.528 17.517 19.000 0.075 0.000 1.035 120 A HN 0.425 nan 8.150 nan 0.000 0.829 121 V N 0.981 120.943 119.914 0.080 0.000 2.483 121 V HA 0.696 4.816 4.120 0.001 0.000 0.297 121 V C -0.064 176.096 176.094 0.109 0.000 1.027 121 V CA 0.120 62.472 62.300 0.086 0.000 0.855 121 V CB 1.874 33.730 31.823 0.055 0.000 0.995 121 V HN 0.599 nan 8.190 nan 0.000 0.424 122 S N 5.467 121.244 115.700 0.129 0.000 2.526 122 S HA 0.879 5.349 4.470 0.001 0.000 0.293 122 S C -0.851 173.803 174.600 0.089 0.000 1.092 122 S CA -0.579 57.709 58.200 0.146 0.000 0.980 122 S CB 1.773 65.111 63.200 0.229 0.000 1.048 122 S HN 0.525 nan 8.310 nan 0.000 0.483 123 L N 2.027 123.292 121.223 0.070 0.000 2.376 123 L HA 0.658 4.999 4.340 0.001 0.000 0.258 123 L C -1.209 175.673 176.870 0.020 0.000 1.013 123 L CA -1.069 53.808 54.840 0.060 0.000 0.822 123 L CB 2.134 44.255 42.059 0.103 0.000 1.388 123 L HN 0.649 nan 8.230 nan 0.000 0.413 124 D N -0.826 119.584 120.400 0.017 0.000 2.467 124 D HA 0.485 5.125 4.640 0.001 0.000 0.245 124 D C -2.423 173.896 176.300 0.032 0.000 1.038 124 D CA -2.086 51.919 54.000 0.007 0.000 1.038 124 D CB 1.118 41.907 40.800 -0.018 0.000 1.278 124 D HN 0.060 nan 8.370 nan 0.000 0.564 125 P HA -0.150 nan 4.420 nan 0.000 0.218 125 P C 0.996 178.323 177.300 0.045 0.000 1.148 125 P CA 1.465 64.587 63.100 0.037 0.000 0.822 125 P CB 0.193 31.910 31.700 0.029 0.000 0.784 126 Q N -0.729 119.108 119.800 0.061 0.000 2.172 126 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 126 Q C 1.779 177.831 176.000 0.087 0.000 0.964 126 Q CA 1.252 57.130 55.803 0.126 0.000 0.855 126 Q CB -1.167 27.656 28.738 0.141 0.000 0.918 126 Q HN 0.305 nan 8.270 nan 0.000 0.444 127 D N 0.119 120.525 120.400 0.010 0.000 2.097 127 D HA -0.119 4.521 4.640 0.001 0.000 0.195 127 D C 1.895 178.088 176.300 -0.178 0.000 0.989 127 D CA 0.944 54.806 54.000 -0.230 0.000 0.827 127 D CB -0.098 40.663 40.800 -0.065 0.000 0.966 127 D HN 0.262 nan 8.370 nan 0.000 0.456 128 I N 0.938 121.532 120.570 0.041 0.000 2.226 128 I HA -0.283 3.888 4.170 0.001 0.000 0.245 128 I C 2.498 178.657 176.117 0.071 0.000 1.100 128 I CA 1.042 62.427 61.300 0.141 0.000 1.374 128 I CB -0.247 37.816 38.000 0.105 0.000 1.057 128 I HN -0.017 nan 8.210 nan 0.000 0.413 129 Q N 0.635 120.444 119.800 0.015 0.000 2.096 129 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 129 Q C 2.467 178.436 176.000 -0.051 0.000 0.982 129 Q CA 1.878 57.684 55.803 0.004 0.000 0.850 129 Q CB -0.351 28.400 28.738 0.021 0.000 0.901 129 Q HN 0.601 nan 8.270 nan 0.000 0.422 130 A N 0.433 123.138 122.820 -0.191 0.000 1.902 130 A HA -0.171 4.150 4.320 0.001 0.000 0.217 130 A C 1.761 179.192 177.584 -0.255 0.000 1.181 130 A CA 1.187 53.029 52.037 -0.326 0.000 0.623 130 A CB -0.713 17.840 19.000 -0.746 0.000 0.818 130 A HN 0.288 nan 8.150 nan 0.000 0.443 131 F N 0.122 119.981 119.950 -0.151 0.000 2.134 131 F HA -0.121 4.406 4.527 0.001 0.000 0.299 131 F C 2.554 178.309 175.800 -0.074 0.000 1.097 131 F CA 1.490 59.423 58.000 -0.112 0.000 1.264 131 F CB -0.465 38.478 39.000 -0.094 0.000 1.001 131 F HN 0.142 nan 8.300 nan 0.000 0.479 132 R N -0.004 120.570 120.500 0.124 0.000 2.096 132 R HA -0.130 4.211 4.340 0.001 0.000 0.235 132 R C 2.041 178.360 176.300 0.032 0.000 1.127 132 R CA 1.282 57.422 56.100 0.066 0.000 0.968 132 R CB -0.369 29.960 30.300 0.050 0.000 0.861 132 R HN 0.264 nan 8.270 nan 0.000 0.440 133 E N 0.859 121.063 120.200 0.005 0.000 2.107 133 E HA -0.121 4.229 4.350 0.001 0.000 0.191 133 E C 2.166 178.758 176.600 -0.013 0.000 0.982 133 E CA 0.787 57.181 56.400 -0.011 0.000 0.809 133 E CB -0.121 29.561 29.700 -0.030 0.000 0.756 133 E HN 0.334 nan 8.360 nan 0.000 0.459 134 L N 0.926 122.139 121.223 -0.017 0.000 2.046 134 L HA -0.220 4.121 4.340 0.001 0.000 0.208 134 L C 2.368 179.245 176.870 0.012 0.000 1.077 134 L CA 1.605 56.437 54.840 -0.013 0.000 0.747 134 L CB -0.340 41.715 42.059 -0.006 0.000 0.896 134 L HN 0.097 nan 8.230 nan 0.000 0.432 135 D N 0.022 120.441 120.400 0.032 0.000 2.144 135 D HA -0.192 4.449 4.640 0.001 0.000 0.200 135 D C 2.098 178.406 176.300 0.014 0.000 0.978 135 D CA 1.231 55.246 54.000 0.024 0.000 0.833 135 D CB 0.140 40.956 40.800 0.028 0.000 0.961 135 D HN 0.118 nan 8.370 nan 0.000 0.470 136 K N -0.321 120.087 120.400 0.012 0.000 2.209 136 K HA -0.042 4.279 4.320 0.001 0.000 0.204 136 K C 1.850 178.453 176.600 0.005 0.000 1.048 136 K CA 0.650 56.942 56.287 0.008 0.000 0.940 136 K CB -0.040 32.464 32.500 0.007 0.000 0.729 136 K HN 0.298 nan 8.250 nan 0.000 0.451 137 L N -0.270 120.954 121.223 0.002 0.000 2.599 137 L HA 0.060 4.401 4.340 0.001 0.000 0.230 137 L C 1.112 177.985 176.870 0.005 0.000 1.141 137 L CA 0.392 55.232 54.840 0.000 0.000 0.877 137 L CB 0.015 42.069 42.059 -0.008 0.000 1.009 137 L HN 0.474 nan 8.230 nan 0.000 0.447 138 G N -0.346 108.459 108.800 0.007 0.000 2.176 138 G HA2 -0.238 3.723 3.960 0.001 0.000 0.232 138 G HA3 -0.238 3.723 3.960 0.001 0.000 0.232 138 G C 0.237 175.144 174.900 0.011 0.000 0.986 138 G CA -0.072 45.034 45.100 0.010 0.000 0.643 138 G HN 0.070 nan 8.290 nan 0.000 0.522 139 V N 1.907 121.827 119.914 0.009 0.000 2.479 139 V HA 0.258 4.378 4.120 0.001 0.000 0.281 139 V C 0.994 177.096 176.094 0.014 0.000 1.031 139 V CA 0.057 62.364 62.300 0.011 0.000 1.038 139 V CB 1.100 32.924 31.823 0.002 0.000 0.981 139 V HN 0.323 nan 8.190 nan 0.000 0.478 140 K N 5.541 125.949 120.400 0.014 0.000 2.322 140 K HA 0.453 4.774 4.320 0.001 0.000 0.283 140 K C -0.757 175.846 176.600 0.005 0.000 1.042 140 K CA -0.226 56.066 56.287 0.008 0.000 0.958 140 K CB 0.731 33.238 32.500 0.011 0.000 0.984 140 K HN 0.519 nan 8.250 nan 0.000 0.473 141 L N 3.187 124.401 121.223 -0.015 0.000 2.295 141 L HA 0.195 4.536 4.340 0.001 0.000 0.281 141 L C -0.439 176.395 176.870 -0.059 0.000 1.018 141 L CA -0.712 54.102 54.840 -0.043 0.000 0.841 141 L CB 0.989 42.990 42.059 -0.096 0.000 1.218 141 L HN 0.599 nan 8.230 nan 0.000 0.424 142 D N 4.189 124.568 120.400 -0.036 0.000 2.473 142 D HA 0.247 4.888 4.640 0.001 0.000 0.226 142 D C -0.712 175.577 176.300 -0.018 0.000 1.089 142 D CA -0.479 53.513 54.000 -0.014 0.000 0.883 142 D CB 1.122 41.933 40.800 0.019 0.000 1.029 142 D HN 0.214 nan 8.370 nan 0.000 0.517 143 L N 5.513 126.715 121.223 -0.034 0.000 2.363 143 L HA 0.405 4.746 4.340 0.001 0.000 0.286 143 L C -0.543 176.351 176.870 0.040 0.000 1.106 143 L CA 0.175 55.001 54.840 -0.024 0.000 0.859 143 L CB -0.417 41.605 42.059 -0.062 0.000 1.223 143 L HN 0.489 nan 8.230 nan 0.000 0.446 144 R N 2.969 123.524 120.500 0.092 0.000 2.515 144 R HA 0.397 4.738 4.340 0.001 0.000 0.278 144 R C -0.368 176.093 176.300 0.269 0.000 1.107 144 R CA -0.892 55.314 56.100 0.177 0.000 0.945 144 R CB 0.772 31.210 30.300 0.230 0.000 1.219 144 R HN 0.196 nan 8.270 nan 0.000 0.434 145 V N 1.514 121.570 119.914 0.237 0.000 2.283 145 V HA -0.091 4.030 4.120 0.001 0.000 0.243 145 V C 1.127 177.511 176.094 0.483 0.000 1.039 145 V CA 1.644 64.112 62.300 0.281 0.000 1.016 145 V CB -0.079 31.858 31.823 0.189 0.000 0.650 145 V HN 0.649 nan 8.190 nan 0.000 0.449 146 V N -2.835 117.277 119.914 0.330 0.000 2.769 146 V HA 0.858 4.979 4.120 0.001 0.000 0.312 146 V C 1.090 177.133 176.094 -0.086 0.000 1.058 146 V CA -0.312 62.082 62.300 0.157 0.000 0.952 146 V CB 1.218 33.048 31.823 0.013 0.000 1.019 146 V HN 0.174 nan 8.190 nan 0.000 0.445 147 A N 2.500 124.856 122.820 -0.774 0.000 1.940 147 A HA -0.122 4.198 4.320 0.001 0.000 0.219 147 A C 2.227 179.603 177.584 -0.345 0.000 1.176 147 A CA 2.554 54.028 52.037 -0.937 0.000 0.631 147 A CB -1.003 17.260 19.000 -1.228 0.000 0.814 147 A HN 1.687 nan 8.150 nan 0.000 0.446 148 S N -0.300 115.252 115.700 -0.246 0.000 2.522 148 S HA -0.012 4.459 4.470 0.001 0.000 0.227 148 S C 0.157 174.718 174.600 -0.064 0.000 0.986 148 S CA 0.183 58.303 58.200 -0.134 0.000 0.929 148 S CB -0.410 62.722 63.200 -0.113 0.000 0.769 148 S HN 0.450 nan 8.310 nan 0.000 0.529 149 D N 3.823 124.203 120.400 -0.033 0.000 2.399 149 D HA 0.329 4.969 4.640 0.001 0.000 0.241 149 D C -2.489 173.822 176.300 0.019 0.000 1.133 149 D CA -1.416 52.590 54.000 0.011 0.000 0.890 149 D CB 0.306 41.139 40.800 0.054 0.000 1.201 149 D HN 0.185 nan 8.370 nan 0.000 0.432 150 P HA 0.042 nan 4.420 nan 0.000 0.268 150 P C -0.285 177.033 177.300 0.029 0.000 1.205 150 P CA -0.176 62.933 63.100 0.016 0.000 0.771 150 P CB 0.597 32.303 31.700 0.009 0.000 0.858 151 S N 1.739 117.457 115.700 0.031 0.000 2.565 151 S HA 0.326 4.797 4.470 0.001 0.000 0.276 151 S C -0.344 174.265 174.600 0.014 0.000 1.326 151 S CA -0.401 57.820 58.200 0.035 0.000 1.045 151 S CB -0.004 63.218 63.200 0.038 0.000 0.918 151 S HN 0.176 nan 8.310 nan 0.000 0.505 152 V N 4.946 124.863 119.914 0.005 0.000 2.656 152 V HA 0.353 4.473 4.120 0.001 0.000 0.307 152 V C 0.020 176.091 176.094 -0.038 0.000 1.051 152 V CA -1.068 61.223 62.300 -0.015 0.000 0.893 152 V CB 1.735 33.547 31.823 -0.018 0.000 0.999 152 V HN 0.963 nan 8.190 nan 0.000 0.426 153 N N 2.973 121.646 118.700 -0.044 0.000 2.405 153 N HA 0.196 4.937 4.740 0.001 0.000 0.260 153 N C 1.083 176.533 175.510 -0.101 0.000 1.152 153 N CA -0.175 52.836 53.050 -0.064 0.000 0.948 153 N CB 0.725 39.185 38.487 -0.045 0.000 1.111 153 N HN 0.799 nan 8.380 nan 0.000 0.485 154 I N 4.157 124.627 120.570 -0.168 0.000 2.286 154 I HA -0.257 3.913 4.170 0.001 0.000 0.248 154 I C 1.435 177.434 176.117 -0.197 0.000 1.115 154 I CA 1.139 62.294 61.300 -0.241 0.000 1.392 154 I CB 0.144 37.853 38.000 -0.486 0.000 1.065 154 I HN 0.713 nan 8.210 nan 0.000 0.418 155 L N 0.117 121.245 121.223 -0.159 0.000 2.093 155 L HA -0.213 4.128 4.340 0.001 0.000 0.208 155 L C 2.078 178.912 176.870 -0.060 0.000 1.085 155 L CA 1.113 55.898 54.840 -0.092 0.000 0.755 155 L CB -0.813 41.214 42.059 -0.053 0.000 0.904 155 L HN 0.254 nan 8.230 nan 0.000 0.435 156 D N 0.127 120.493 120.400 -0.056 0.000 2.144 156 D HA -0.199 4.442 4.640 0.001 0.000 0.199 156 D C 2.087 178.360 176.300 -0.045 0.000 0.984 156 D CA 1.130 55.106 54.000 -0.040 0.000 0.834 156 D CB 0.026 40.806 40.800 -0.033 0.000 0.955 156 D HN 0.068 nan 8.370 nan 0.000 0.465 157 K N 0.955 121.320 120.400 -0.058 0.000 2.057 157 K HA -0.028 4.293 4.320 0.001 0.000 0.206 157 K C 2.076 178.645 176.600 -0.052 0.000 1.050 157 K CA 0.759 57.014 56.287 -0.053 0.000 0.935 157 K CB -0.524 31.939 32.500 -0.061 0.000 0.715 157 K HN 0.113 nan 8.250 nan 0.000 0.439 158 I N 1.080 121.614 120.570 -0.060 0.000 2.179 158 I HA -0.298 3.873 4.170 0.001 0.000 0.242 158 I C 1.535 177.624 176.117 -0.046 0.000 1.088 158 I CA 1.245 62.518 61.300 -0.046 0.000 1.357 158 I CB -0.436 37.541 38.000 -0.038 0.000 1.051 158 I HN 0.215 nan 8.210 nan 0.000 0.409 159 N N 0.819 119.494 118.700 -0.041 0.000 2.348 159 N HA -0.186 4.555 4.740 0.001 0.000 0.185 159 N C 1.590 177.062 175.510 -0.063 0.000 1.019 159 N CA 0.975 54.001 53.050 -0.041 0.000 0.880 159 N CB -0.289 38.188 38.487 -0.018 0.000 0.965 159 N HN 0.466 nan 8.380 nan 0.000 0.437 160 E N -0.701 119.464 120.200 -0.058 0.000 2.204 160 E HA -0.108 4.242 4.350 0.001 0.000 0.195 160 E C 1.095 177.640 176.600 -0.093 0.000 0.990 160 E CA 1.499 57.862 56.400 -0.062 0.000 0.821 160 E CB 0.079 29.752 29.700 -0.046 0.000 0.750 160 E HN 0.540 nan 8.360 nan 0.000 0.477 161 T N -3.484 111.004 114.554 -0.109 0.000 3.043 161 T HA 0.577 4.927 4.350 0.001 0.000 0.272 161 T C 0.058 174.630 174.700 -0.214 0.000 0.990 161 T CA -0.103 61.914 62.100 -0.139 0.000 0.897 161 T CB 1.022 69.840 68.868 -0.084 0.000 1.111 161 T HN 0.100 nan 8.240 nan 0.000 0.529 162 A N 0.618 123.300 122.820 -0.230 0.000 2.556 162 A HA 0.773 5.094 4.320 0.001 0.000 0.294 162 A C -1.214 176.210 177.584 -0.266 0.000 1.091 162 A CA -1.034 50.841 52.037 -0.270 0.000 0.704 162 A CB 1.052 19.992 19.000 -0.100 0.000 1.300 162 A HN 0.300 nan 8.150 nan 0.000 0.406 163 F N 0.112 120.067 119.950 0.009 0.000 2.370 163 F HA 0.569 5.097 4.527 0.002 0.000 0.324 163 F C 0.856 176.661 175.800 0.009 0.000 1.116 163 F CA 0.253 58.258 58.000 0.008 0.000 1.123 163 F CB 1.023 40.027 39.000 0.007 0.000 1.238 163 F HN 0.835 nan 8.300 nan 0.000 0.536 164 C N 0.000 119.435 119.300 0.225 0.000 2.653 164 C HA 0.000 4.461 4.460 0.001 0.000 0.325 164 C CA 0.000 59.091 59.018 0.121 0.000 1.963 164 C CB 0.000 27.801 27.740 0.101 0.000 2.134 164 C HN 0.000 nan 8.230 nan 0.000 0.568