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 1l2o_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLSQDEIDDL KDVFELFDFW DGRDGAVDAF KLGDVCRCLG INPRNEDVFA DATA SEQUENCE VGGTHKMGEK SLPFEEFLPA YEGLMDCEQG TFADYMEAFK TFDREGQGFI DATA SEQUENCE SGAELRHVLT ALGERLSDED VDEIIKLTDL QEDLEGNVKY EDFVKKVMAG DATA SEQUENCE PYP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.007 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 3 L N 2.072 123.305 121.223 0.017 0.000 2.352 3 L HA 0.509 4.849 4.340 -0.001 0.000 0.269 3 L C 0.599 177.499 176.870 0.049 0.000 1.034 3 L CA -0.949 53.917 54.840 0.044 0.000 0.806 3 L CB 1.751 43.867 42.059 0.095 0.000 1.244 3 L HN 0.834 nan 8.230 nan 0.000 0.447 4 S N -0.342 115.392 115.700 0.056 0.000 2.669 4 S HA 0.159 4.629 4.470 -0.001 0.000 0.270 4 S C 0.518 175.155 174.600 0.062 0.000 1.225 4 S CA -0.515 57.714 58.200 0.049 0.000 0.991 4 S CB 1.722 64.947 63.200 0.042 0.000 0.987 4 S HN 0.661 nan 8.310 nan 0.000 0.552 5 Q N 1.018 120.848 119.800 0.050 0.000 1.975 5 Q HA -0.205 4.135 4.340 -0.001 0.000 0.205 5 Q C 1.328 177.366 176.000 0.063 0.000 0.990 5 Q CA 2.648 58.483 55.803 0.053 0.000 0.845 5 Q CB -0.699 28.059 28.738 0.034 0.000 0.913 5 Q HN 0.833 nan 8.270 nan 0.000 0.420 6 D N 0.082 120.512 120.400 0.051 0.000 2.158 6 D HA -0.218 4.422 4.640 -0.001 0.000 0.197 6 D C 1.684 178.030 176.300 0.076 0.000 0.995 6 D CA 1.429 55.461 54.000 0.052 0.000 0.846 6 D CB -0.357 40.467 40.800 0.040 0.000 0.941 6 D HN 0.528 nan 8.370 nan 0.000 0.456 7 E N 0.381 120.635 120.200 0.089 0.000 2.058 7 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 7 E C 2.276 178.968 176.600 0.153 0.000 0.997 7 E CA 0.653 57.128 56.400 0.126 0.000 0.801 7 E CB -0.079 29.701 29.700 0.133 0.000 0.746 7 E HN 0.280 nan 8.360 nan 0.000 0.450 8 I N 0.903 121.566 120.570 0.155 0.000 2.567 8 I HA -0.221 3.948 4.170 -0.001 0.000 0.257 8 I C 1.482 177.722 176.117 0.204 0.000 1.184 8 I CA 0.820 62.244 61.300 0.206 0.000 1.451 8 I CB -0.174 37.944 38.000 0.197 0.000 1.089 8 I HN 0.087 nan 8.210 nan 0.000 0.441 9 D N 0.729 121.197 120.400 0.114 0.000 2.162 9 D HA -0.131 4.508 4.640 -0.001 0.000 0.203 9 D C 1.777 178.118 176.300 0.069 0.000 0.967 9 D CA 0.906 54.942 54.000 0.061 0.000 0.840 9 D CB 0.000 40.820 40.800 0.034 0.000 0.972 9 D HN 0.209 nan 8.370 nan 0.000 0.482 10 D N -0.114 120.336 120.400 0.083 0.000 2.224 10 D HA -0.097 4.543 4.640 -0.001 0.000 0.205 10 D C 1.949 178.294 176.300 0.074 0.000 0.965 10 D CA 0.330 54.374 54.000 0.073 0.000 0.852 10 D CB 0.165 41.011 40.800 0.077 0.000 0.947 10 D HN 0.185 nan 8.370 nan 0.000 0.494 11 L N 1.046 122.328 121.223 0.098 0.000 2.162 11 L HA 0.011 4.351 4.340 -0.001 0.000 0.205 11 L C 2.041 179.115 176.870 0.340 0.000 1.086 11 L CA 1.456 56.358 54.840 0.102 0.000 0.778 11 L CB -0.203 41.864 42.059 0.013 0.000 0.928 11 L HN -0.250 nan 8.230 nan 0.000 0.446 12 K N -0.088 120.496 120.400 0.306 0.000 2.026 12 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 12 K C 1.948 178.570 176.600 0.037 0.000 1.048 12 K CA 1.873 58.164 56.287 0.007 0.000 0.929 12 K CB -0.543 31.809 32.500 -0.247 0.000 0.713 12 K HN 0.619 nan 8.250 nan 0.000 0.439 13 D N 0.099 120.532 120.400 0.055 0.000 2.095 13 D HA -0.140 4.500 4.640 -0.001 0.000 0.192 13 D C 1.946 178.317 176.300 0.119 0.000 0.990 13 D CA 1.929 55.965 54.000 0.059 0.000 0.836 13 D CB -0.955 39.873 40.800 0.047 0.000 0.979 13 D HN 0.008 nan 8.370 nan 0.000 0.447 14 V N 0.070 120.061 119.914 0.130 0.000 2.220 14 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 14 V C 2.420 178.641 176.094 0.213 0.000 1.056 14 V CA 2.327 64.721 62.300 0.158 0.000 1.016 14 V CB -0.883 30.985 31.823 0.074 0.000 0.639 14 V HN 0.601 nan 8.190 nan 0.000 0.446 15 F N 1.481 121.425 119.950 -0.010 0.000 2.106 15 F HA -0.284 4.243 4.527 -0.001 0.000 0.299 15 F C 2.049 177.870 175.800 0.035 0.000 1.082 15 F CA 2.312 60.258 58.000 -0.091 0.000 1.244 15 F CB -0.428 38.526 39.000 -0.077 0.000 0.997 15 F HN 0.273 nan 8.300 nan 0.000 0.486 16 E N -0.248 120.227 120.200 0.459 0.000 2.357 16 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 16 E C 1.185 177.889 176.600 0.173 0.000 1.177 16 E CA 0.118 56.708 56.400 0.317 0.000 0.998 16 E CB -0.246 29.566 29.700 0.187 0.000 1.106 16 E HN 0.462 nan 8.360 nan 0.000 0.470 17 L N -1.917 119.426 121.223 0.201 0.000 2.678 17 L HA 0.197 4.537 4.340 -0.001 0.000 0.211 17 L C 0.948 177.994 176.870 0.294 0.000 1.043 17 L CA 0.761 55.705 54.840 0.173 0.000 0.881 17 L CB 0.056 42.261 42.059 0.243 0.000 1.361 17 L HN 0.007 nan 8.230 nan 0.000 0.484 18 F N 0.702 120.695 119.950 0.073 0.000 2.604 18 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 18 F C 2.137 177.918 175.800 -0.031 0.000 1.131 18 F CA 1.197 59.245 58.000 0.080 0.000 1.457 18 F CB -0.415 38.539 39.000 -0.077 0.000 1.095 18 F HN 0.288 nan 8.300 nan 0.000 0.574 19 D N -0.374 120.031 120.400 0.008 0.000 2.120 19 D HA -0.212 4.427 4.640 -0.001 0.000 0.202 19 D C 2.219 178.559 176.300 0.065 0.000 0.972 19 D CA 0.897 54.859 54.000 -0.064 0.000 0.837 19 D CB -0.466 40.295 40.800 -0.064 0.000 0.989 19 D HN 0.158 nan 8.370 nan 0.000 0.469 20 F N 0.332 120.219 119.950 -0.105 0.000 2.063 20 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 20 F C 1.790 177.427 175.800 -0.272 0.000 1.109 20 F CA 2.023 59.877 58.000 -0.243 0.000 1.212 20 F CB -0.832 37.924 39.000 -0.406 0.000 0.973 20 F HN 0.072 nan 8.300 nan 0.000 0.480 21 W N 0.694 122.169 121.300 0.291 0.000 2.480 21 W HA -0.153 4.507 4.660 -0.001 0.000 0.257 21 W C 1.443 177.969 176.519 0.011 0.000 1.235 21 W CA 1.014 58.438 57.345 0.132 0.000 1.218 21 W CB -0.394 29.076 29.460 0.016 0.000 1.131 21 W HN 0.309 nan 8.180 nan 0.000 0.606 22 D N -2.506 118.002 120.400 0.181 0.000 2.474 22 D HA 0.382 5.021 4.640 -0.001 0.000 0.213 22 D C 0.697 177.007 176.300 0.017 0.000 1.120 22 D CA 0.323 54.392 54.000 0.114 0.000 0.836 22 D CB 0.545 41.417 40.800 0.121 0.000 1.019 22 D HN -0.055 nan 8.370 nan 0.000 0.507 23 G N 0.916 109.679 108.800 -0.061 0.000 2.760 23 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.540 23 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.540 23 G C -1.129 173.694 174.900 -0.129 0.000 1.476 23 G CA -1.226 43.791 45.100 -0.139 0.000 0.949 23 G HN 0.277 nan 8.290 nan 0.000 0.633 24 R N 1.187 121.559 120.500 -0.215 0.000 2.402 24 R HA 0.375 4.714 4.340 -0.001 0.000 0.331 24 R C 0.190 176.463 176.300 -0.046 0.000 1.040 24 R CA 0.937 56.973 56.100 -0.106 0.000 0.980 24 R CB 0.063 30.292 30.300 -0.119 0.000 0.967 24 R HN 0.560 nan 8.270 nan 0.000 0.440 25 D N 2.868 123.273 120.400 0.009 0.000 2.530 25 D HA 0.127 4.767 4.640 -0.001 0.000 0.253 25 D C 0.821 177.165 176.300 0.073 0.000 1.338 25 D CA 0.220 54.236 54.000 0.027 0.000 0.806 25 D CB 0.559 41.372 40.800 0.022 0.000 1.160 25 D HN 0.653 nan 8.370 nan 0.000 0.514 26 G N -0.294 108.576 108.800 0.116 0.000 2.143 26 G HA2 0.131 4.091 3.960 -0.001 0.000 0.249 26 G HA3 0.131 4.091 3.960 -0.001 0.000 0.249 26 G C 0.316 175.397 174.900 0.301 0.000 0.981 26 G CA 0.163 45.381 45.100 0.197 0.000 0.665 26 G HN 1.017 nan 8.290 nan 0.000 0.528 27 A N -1.545 121.406 122.820 0.219 0.000 2.566 27 A HA 0.940 5.260 4.320 -0.001 0.000 0.292 27 A C -0.817 176.759 177.584 -0.013 0.000 1.112 27 A CA -0.154 52.009 52.037 0.211 0.000 0.707 27 A CB 2.143 21.245 19.000 0.171 0.000 1.302 27 A HN 1.331 nan 8.150 nan 0.000 0.409 28 V N 1.247 121.128 119.914 -0.055 0.000 2.588 28 V HA 0.336 4.456 4.120 -0.001 0.000 0.304 28 V C -0.703 175.466 176.094 0.125 0.000 1.042 28 V CA -0.638 61.598 62.300 -0.106 0.000 0.877 28 V CB 1.826 33.367 31.823 -0.470 0.000 0.996 28 V HN 0.968 nan 8.190 nan 0.000 0.425 29 D N 3.030 123.524 120.400 0.157 0.000 2.487 29 D HA 0.193 4.832 4.640 -0.001 0.000 0.243 29 D C 1.190 177.643 176.300 0.255 0.000 1.154 29 D CA 0.782 54.908 54.000 0.209 0.000 0.876 29 D CB 1.824 42.766 40.800 0.236 0.000 1.161 29 D HN 0.691 nan 8.370 nan 0.000 0.478 30 A N 4.339 127.304 122.820 0.242 0.000 1.986 30 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 30 A C 1.993 179.733 177.584 0.260 0.000 1.171 30 A CA 1.190 53.364 52.037 0.228 0.000 0.640 30 A CB -0.814 18.306 19.000 0.200 0.000 0.811 30 A HN 0.715 nan 8.150 nan 0.000 0.451 31 F N 0.521 120.559 119.950 0.147 0.000 2.126 31 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 31 F C 1.946 177.840 175.800 0.156 0.000 1.096 31 F CA 2.014 60.105 58.000 0.152 0.000 1.255 31 F CB 0.021 39.097 39.000 0.126 0.000 0.997 31 F HN 0.047 nan 8.300 nan 0.000 0.479 32 K N 0.625 121.090 120.400 0.109 0.000 2.418 32 K HA 0.004 4.324 4.320 -0.001 0.000 0.195 32 K C 2.193 178.809 176.600 0.027 0.000 1.035 32 K CA 0.452 56.765 56.287 0.044 0.000 1.003 32 K CB -0.663 32.032 32.500 0.324 0.000 0.793 32 K HN 0.423 nan 8.250 nan 0.000 0.494 33 L N 0.540 121.815 121.223 0.088 0.000 2.010 33 L HA -0.258 4.082 4.340 -0.001 0.000 0.219 33 L C 1.982 178.773 176.870 -0.131 0.000 1.077 33 L CA 2.254 57.117 54.840 0.039 0.000 0.773 33 L CB -0.689 41.272 42.059 -0.164 0.000 0.892 33 L HN 0.229 nan 8.230 nan 0.000 0.436 34 G N -1.474 107.214 108.800 -0.186 0.000 2.404 34 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.214 34 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.214 34 G C 1.055 175.846 174.900 -0.182 0.000 1.189 34 G CA 0.720 45.692 45.100 -0.213 0.000 0.789 34 G HN 0.439 nan 8.290 nan 0.000 0.533 35 D N -0.296 119.991 120.400 -0.188 0.000 2.332 35 D HA -0.105 4.535 4.640 -0.001 0.000 0.209 35 D C 2.403 178.608 176.300 -0.158 0.000 0.988 35 D CA 0.525 54.454 54.000 -0.117 0.000 0.912 35 D CB 0.094 40.854 40.800 -0.066 0.000 0.899 35 D HN 0.217 nan 8.370 nan 0.000 0.477 36 V N -0.994 118.719 119.914 -0.336 0.000 2.878 36 V HA -0.110 4.009 4.120 -0.001 0.000 0.250 36 V C 2.252 178.182 176.094 -0.273 0.000 1.075 36 V CA 0.723 62.649 62.300 -0.623 0.000 1.096 36 V CB 0.192 31.650 31.823 -0.609 0.000 0.724 36 V HN 0.363 nan 8.190 nan 0.000 0.467 37 C N 0.510 119.728 119.300 -0.136 0.000 2.468 37 C HA 0.015 4.474 4.460 -0.001 0.000 0.277 37 C C 3.183 178.189 174.990 0.025 0.000 1.400 37 C CA 0.979 59.988 59.018 -0.014 0.000 1.770 37 C CB -1.248 26.541 27.740 0.081 0.000 1.905 37 C HN 0.656 nan 8.230 nan 0.000 0.519 38 R N -0.847 119.642 120.500 -0.019 0.000 2.189 38 R HA -0.083 4.257 4.340 -0.001 0.000 0.218 38 R C 1.532 177.849 176.300 0.029 0.000 1.074 38 R CA 1.777 57.881 56.100 0.006 0.000 0.991 38 R CB -1.916 28.379 30.300 -0.009 0.000 0.883 38 R HN 0.702 nan 8.270 nan 0.000 0.457 39 C N 0.294 119.606 119.300 0.020 0.000 2.546 39 C HA 0.361 4.821 4.460 -0.001 0.000 0.275 39 C C 1.148 176.172 174.990 0.058 0.000 1.393 39 C CA -0.045 59.007 59.018 0.056 0.000 1.703 39 C CB -1.448 26.335 27.740 0.072 0.000 1.710 39 C HN 0.586 nan 8.230 nan 0.000 0.581 40 L N -0.025 121.237 121.223 0.065 0.000 3.289 40 L HA 0.302 4.642 4.340 -0.001 0.000 0.291 40 L C 1.348 178.286 176.870 0.112 0.000 1.279 40 L CA 0.207 55.109 54.840 0.104 0.000 1.025 40 L CB -0.239 41.912 42.059 0.155 0.000 1.413 40 L HN 0.312 nan 8.230 nan 0.000 0.593 41 G N 1.258 110.106 108.800 0.079 0.000 2.273 41 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.280 41 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.280 41 G C 0.015 174.946 174.900 0.052 0.000 1.047 41 G CA 0.455 45.591 45.100 0.061 0.000 0.869 41 G HN 0.367 nan 8.290 nan 0.000 0.502 42 I N -1.118 119.484 120.570 0.054 0.000 3.237 42 I HA 0.506 4.676 4.170 -0.001 0.000 0.308 42 I C 0.205 176.330 176.117 0.013 0.000 1.093 42 I CA -1.305 60.014 61.300 0.032 0.000 1.001 42 I CB 1.839 39.868 38.000 0.048 0.000 1.245 42 I HN 0.025 nan 8.210 nan 0.000 0.485 43 N N 1.876 120.575 118.700 -0.002 0.000 2.581 43 N HA 0.150 4.890 4.740 -0.001 0.000 0.274 43 N C -2.596 172.896 175.510 -0.030 0.000 1.629 43 N CA -0.486 52.558 53.050 -0.010 0.000 0.884 43 N CB 0.569 39.067 38.487 0.017 0.000 1.423 43 N HN 0.410 nan 8.380 nan 0.000 0.507 44 P HA 0.088 nan 4.420 nan 0.000 0.266 44 P C 0.552 177.783 177.300 -0.115 0.000 1.215 44 P CA 0.295 63.343 63.100 -0.087 0.000 0.763 44 P CB 0.384 32.019 31.700 -0.108 0.000 0.806 45 R N 3.654 124.098 120.500 -0.092 0.000 2.861 45 R HA -0.034 4.305 4.340 -0.001 0.000 0.268 45 R C 1.309 177.493 176.300 -0.192 0.000 1.027 45 R CA 0.432 56.475 56.100 -0.096 0.000 1.163 45 R CB -1.155 29.117 30.300 -0.047 0.000 1.060 45 R HN 0.557 nan 8.270 nan 0.000 0.483 46 N N 0.372 118.958 118.700 -0.189 0.000 2.069 46 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 46 N C 1.596 176.843 175.510 -0.438 0.000 1.031 46 N CA 1.828 54.636 53.050 -0.404 0.000 0.852 46 N CB -0.230 38.272 38.487 0.025 0.000 1.018 46 N HN 0.810 nan 8.380 nan 0.000 0.423 47 E N 1.483 121.654 120.200 -0.049 0.000 2.171 47 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 47 E C 1.072 177.646 176.600 -0.043 0.000 0.997 47 E CA 1.312 57.751 56.400 0.065 0.000 0.810 47 E CB -0.184 29.559 29.700 0.071 0.000 0.738 47 E HN 0.272 nan 8.360 nan 0.000 0.467 48 D N -0.625 119.688 120.400 -0.146 0.000 2.085 48 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 48 D C 2.150 178.318 176.300 -0.220 0.000 0.981 48 D CA 2.124 56.037 54.000 -0.144 0.000 0.834 48 D CB -0.629 40.089 40.800 -0.136 0.000 0.992 48 D HN 0.282 nan 8.370 nan 0.000 0.457 49 V N -0.178 119.495 119.914 -0.401 0.000 2.278 49 V HA -0.294 3.825 4.120 -0.001 0.000 0.251 49 V C 2.304 178.191 176.094 -0.345 0.000 1.062 49 V CA 1.689 63.712 62.300 -0.461 0.000 1.038 49 V CB -1.587 29.818 31.823 -0.697 0.000 0.646 49 V HN 0.091 nan 8.190 nan 0.000 0.447 50 F N 1.407 121.327 119.950 -0.050 0.000 2.365 50 F HA 0.194 4.720 4.527 -0.001 0.000 0.300 50 F C 2.717 178.525 175.800 0.015 0.000 1.090 50 F CA 0.840 58.839 58.000 -0.002 0.000 1.408 50 F CB -0.578 38.449 39.000 0.045 0.000 1.060 50 F HN 0.265 nan 8.300 nan 0.000 0.534 51 A N 0.352 123.229 122.820 0.095 0.000 2.015 51 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 51 A C 2.121 179.719 177.584 0.023 0.000 1.163 51 A CA 1.874 53.946 52.037 0.058 0.000 0.646 51 A CB -0.982 18.027 19.000 0.014 0.000 0.806 51 A HN 0.261 nan 8.150 nan 0.000 0.448 52 V N -4.495 115.410 119.914 -0.016 0.000 3.307 52 V HA 0.536 4.656 4.120 -0.001 0.000 0.253 52 V C 1.450 177.530 176.094 -0.024 0.000 1.149 52 V CA 0.941 63.218 62.300 -0.039 0.000 1.112 52 V CB -0.242 31.526 31.823 -0.090 0.000 0.777 52 V HN 0.952 nan 8.190 nan 0.000 0.464 53 G N -0.587 108.221 108.800 0.013 0.000 4.199 53 G HA2 0.164 4.123 3.960 -0.001 0.000 0.220 53 G HA3 0.164 4.123 3.960 -0.001 0.000 0.220 53 G C 0.510 175.470 174.900 0.098 0.000 0.841 53 G CA -0.133 44.992 45.100 0.043 0.000 0.973 53 G HN 0.886 nan 8.290 nan 0.000 0.743 54 G N -0.392 108.494 108.800 0.143 0.000 2.750 54 G HA2 0.466 4.426 3.960 -0.001 0.000 0.250 54 G HA3 0.466 4.426 3.960 -0.001 0.000 0.250 54 G C -0.209 174.944 174.900 0.422 0.000 1.230 54 G CA 1.111 46.386 45.100 0.291 0.000 0.883 54 G HN 0.540 nan 8.290 nan 0.000 0.573 55 T N -1.572 113.258 114.554 0.460 0.000 2.894 55 T HA 0.422 4.772 4.350 -0.001 0.000 0.309 55 T C 0.154 175.061 174.700 0.344 0.000 1.208 55 T CA -0.454 61.853 62.100 0.345 0.000 1.016 55 T CB 1.576 70.624 68.868 0.300 0.000 1.192 55 T HN 0.532 nan 8.240 nan 0.000 0.491 56 H N 0.903 119.994 119.070 0.036 0.000 2.547 56 H HA 0.395 4.950 4.556 -0.001 0.000 0.272 56 H C 0.954 176.220 175.328 -0.102 0.000 0.971 56 H CA 0.781 56.829 56.048 0.000 0.000 1.245 56 H CB 0.351 29.980 29.762 -0.222 0.000 1.440 56 H HN 0.525 nan 8.280 nan 0.000 0.540 57 K N 0.936 121.300 120.400 -0.060 0.000 2.345 57 K HA 0.505 4.825 4.320 -0.001 0.000 0.255 57 K C -0.551 175.861 176.600 -0.314 0.000 0.934 57 K CA -0.954 55.138 56.287 -0.326 0.000 0.801 57 K CB 0.744 33.151 32.500 -0.155 0.000 1.137 57 K HN 0.188 nan 8.250 nan 0.000 0.424 58 M N 2.294 121.562 119.600 -0.553 0.000 2.307 58 M HA 0.386 4.865 4.480 -0.001 0.000 0.346 58 M C 0.897 177.172 176.300 -0.041 0.000 1.552 58 M CA 2.087 57.278 55.300 -0.182 0.000 1.116 58 M CB -0.139 32.373 32.600 -0.146 0.000 1.889 58 M HN 1.410 nan 8.290 nan 0.000 0.460 59 G N 3.809 112.639 108.800 0.050 0.000 2.455 59 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.169 59 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.169 59 G C -0.084 174.841 174.900 0.043 0.000 1.074 59 G CA 0.003 45.131 45.100 0.046 0.000 0.796 59 G HN 0.805 nan 8.290 nan 0.000 0.489 60 E N -0.673 119.569 120.200 0.070 0.000 2.399 60 E HA 0.397 4.747 4.350 -0.001 0.000 0.206 60 E C 1.073 177.719 176.600 0.078 0.000 0.812 60 E CA 0.938 57.376 56.400 0.063 0.000 1.138 60 E CB 0.677 30.416 29.700 0.066 0.000 1.140 60 E HN 0.857 nan 8.360 nan 0.000 0.536 61 K N 1.023 121.486 120.400 0.105 0.000 2.542 61 K HA 0.588 4.908 4.320 -0.001 0.000 0.259 61 K C -0.950 175.731 176.600 0.135 0.000 0.932 61 K CA -0.701 55.653 56.287 0.111 0.000 0.820 61 K CB 1.986 34.554 32.500 0.113 0.000 1.345 61 K HN -0.028 nan 8.250 nan 0.000 0.432 62 S N 1.111 116.889 115.700 0.131 0.000 2.501 62 S HA 0.811 5.280 4.470 -0.001 0.000 0.301 62 S C -0.595 174.117 174.600 0.187 0.000 1.096 62 S CA -0.690 57.601 58.200 0.152 0.000 1.063 62 S CB 0.576 63.850 63.200 0.123 0.000 1.042 62 S HN 0.517 nan 8.310 nan 0.000 0.494 63 L N 4.010 125.386 121.223 0.255 0.000 2.362 63 L HA 0.563 4.902 4.340 -0.001 0.000 0.275 63 L C -2.429 174.708 176.870 0.444 0.000 0.998 63 L CA -2.218 52.830 54.840 0.347 0.000 0.820 63 L CB 2.210 44.546 42.059 0.463 0.000 1.270 63 L HN 0.369 nan 8.230 nan 0.000 0.415 64 P HA 0.116 nan 4.420 nan 0.000 0.278 64 P C 0.549 178.029 177.300 0.299 0.000 1.258 64 P CA -0.529 62.789 63.100 0.364 0.000 0.811 64 P CB 1.317 33.142 31.700 0.208 0.000 1.063 65 F N 2.132 121.896 119.950 -0.310 0.000 2.011 65 F HA -0.283 4.244 4.527 -0.001 0.000 0.296 65 F C 2.504 178.252 175.800 -0.087 0.000 1.144 65 F CA 2.569 60.225 58.000 -0.573 0.000 1.185 65 F CB -0.712 37.775 39.000 -0.854 0.000 0.961 65 F HN 0.422 nan 8.300 nan 0.000 0.485 66 E N 0.463 120.742 120.200 0.131 0.000 2.233 66 E HA -0.318 4.032 4.350 -0.001 0.000 0.210 66 E C 1.773 178.379 176.600 0.010 0.000 1.046 66 E CA 2.122 58.569 56.400 0.079 0.000 0.844 66 E CB -1.049 28.712 29.700 0.101 0.000 0.741 66 E HN 0.605 nan 8.360 nan 0.000 0.465 67 E N -0.279 119.960 120.200 0.064 0.000 2.046 67 E HA -0.061 4.288 4.350 -0.001 0.000 0.190 67 E C 1.995 178.630 176.600 0.058 0.000 0.982 67 E CA 0.509 56.954 56.400 0.076 0.000 0.800 67 E CB -0.480 29.302 29.700 0.136 0.000 0.756 67 E HN 0.255 nan 8.360 nan 0.000 0.449 68 F N 1.783 121.672 119.950 -0.102 0.000 2.024 68 F HA -0.298 4.229 4.527 -0.001 0.000 0.296 68 F C 2.615 178.297 175.800 -0.196 0.000 1.137 68 F CA 1.722 59.644 58.000 -0.132 0.000 1.200 68 F CB -0.929 37.980 39.000 -0.152 0.000 0.954 68 F HN 0.004 nan 8.300 nan 0.000 0.497 69 L N 0.002 121.114 121.223 -0.184 0.000 2.064 69 L HA -0.330 4.010 4.340 -0.001 0.000 0.234 69 L C -0.639 176.218 176.870 -0.022 0.000 1.103 69 L CA 2.495 57.235 54.840 -0.166 0.000 0.824 69 L CB -1.654 40.245 42.059 -0.265 0.000 0.919 69 L HN 0.097 nan 8.230 nan 0.000 0.447 70 P HA -0.220 nan 4.420 nan 0.000 0.215 70 P C 1.406 178.684 177.300 -0.038 0.000 1.157 70 P CA 2.119 65.204 63.100 -0.025 0.000 0.874 70 P CB -0.200 31.486 31.700 -0.024 0.000 0.790 71 A N -1.808 120.963 122.820 -0.083 0.000 2.032 71 A HA -0.259 4.061 4.320 -0.001 0.000 0.221 71 A C 2.238 179.776 177.584 -0.077 0.000 1.165 71 A CA 1.593 53.554 52.037 -0.127 0.000 0.645 71 A CB -1.792 17.052 19.000 -0.260 0.000 0.807 71 A HN 0.169 nan 8.150 nan 0.000 0.453 72 Y N 1.123 121.300 120.300 -0.205 0.000 2.130 72 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 72 Y C 2.395 178.234 175.900 -0.103 0.000 1.124 72 Y CA 2.013 60.022 58.100 -0.152 0.000 1.118 72 Y CB -0.868 37.529 38.460 -0.104 0.000 0.994 72 Y HN 0.582 nan 8.280 nan 0.000 0.497 73 E N -0.239 119.907 120.200 -0.090 0.000 2.208 73 E HA -0.174 4.175 4.350 -0.001 0.000 0.202 73 E C 2.248 178.747 176.600 -0.169 0.000 1.014 73 E CA 1.785 58.073 56.400 -0.186 0.000 0.819 73 E CB -0.997 28.656 29.700 -0.079 0.000 0.735 73 E HN 0.504 nan 8.360 nan 0.000 0.469 74 G N 1.266 109.996 108.800 -0.116 0.000 2.575 74 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 74 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 74 G C 1.859 176.683 174.900 -0.126 0.000 1.262 74 G CA 1.951 46.990 45.100 -0.102 0.000 0.807 74 G HN 0.676 nan 8.290 nan 0.000 0.567 75 L N 0.266 121.411 121.223 -0.129 0.000 2.757 75 L HA 0.301 4.641 4.340 -0.001 0.000 0.243 75 L C 2.524 179.291 176.870 -0.171 0.000 1.182 75 L CA 2.172 56.934 54.840 -0.130 0.000 0.851 75 L CB -1.328 40.675 42.059 -0.095 0.000 0.989 75 L HN 0.455 nan 8.230 nan 0.000 0.457 76 M N -0.494 118.970 119.600 -0.226 0.000 2.384 76 M HA 0.033 4.513 4.480 -0.001 0.000 0.258 76 M C 2.428 178.641 176.300 -0.145 0.000 1.130 76 M CA 1.257 56.416 55.300 -0.236 0.000 1.187 76 M CB -0.859 31.546 32.600 -0.326 0.000 1.307 76 M HN 0.531 nan 8.290 nan 0.000 0.468 77 D N 0.542 120.868 120.400 -0.123 0.000 2.357 77 D HA -0.072 4.567 4.640 -0.001 0.000 0.216 77 D C 0.792 177.050 176.300 -0.070 0.000 0.973 77 D CA 0.686 54.634 54.000 -0.086 0.000 0.912 77 D CB -0.931 39.825 40.800 -0.073 0.000 0.900 77 D HN 0.378 nan 8.370 nan 0.000 0.501 78 C N 1.088 120.342 119.300 -0.076 0.000 2.652 78 C HA 0.376 4.835 4.460 -0.001 0.000 0.412 78 C C 0.879 175.837 174.990 -0.053 0.000 1.294 78 C CA -0.965 58.016 59.018 -0.061 0.000 2.127 78 C CB 0.430 28.130 27.740 -0.067 0.000 2.691 78 C HN 0.619 nan 8.230 nan 0.000 0.615 79 E N 1.535 121.710 120.200 -0.042 0.000 2.414 79 E HA 0.359 4.709 4.350 -0.001 0.000 0.263 79 E C 0.044 176.626 176.600 -0.031 0.000 1.000 79 E CA 0.285 56.663 56.400 -0.037 0.000 0.914 79 E CB 0.514 30.195 29.700 -0.032 0.000 0.948 79 E HN 0.802 nan 8.360 nan 0.000 0.444 80 Q N 2.272 122.050 119.800 -0.036 0.000 2.306 80 Q HA 0.532 4.872 4.340 -0.001 0.000 0.265 80 Q C 0.088 176.048 176.000 -0.066 0.000 1.022 80 Q CA -0.316 55.473 55.803 -0.024 0.000 0.853 80 Q CB 1.687 30.412 28.738 -0.021 0.000 1.327 80 Q HN 0.737 nan 8.270 nan 0.000 0.449 81 G N 0.804 109.556 108.800 -0.079 0.000 2.415 81 G HA2 0.495 4.455 3.960 -0.001 0.000 0.269 81 G HA3 0.495 4.455 3.960 -0.001 0.000 0.269 81 G C 0.322 174.937 174.900 -0.476 0.000 1.209 81 G CA 0.516 45.379 45.100 -0.396 0.000 0.835 81 G HN 1.190 nan 8.290 nan 0.000 0.534 82 T N 0.106 114.361 114.554 -0.498 0.000 2.855 82 T HA 0.343 4.693 4.350 -0.001 0.000 0.281 82 T C 1.122 175.659 174.700 -0.271 0.000 1.007 82 T CA -0.624 61.324 62.100 -0.254 0.000 1.009 82 T CB 1.148 69.947 68.868 -0.115 0.000 0.983 82 T HN 0.398 nan 8.240 nan 0.000 0.455 83 F N 3.521 123.373 119.950 -0.164 0.000 2.060 83 F HA -0.279 4.248 4.527 -0.000 0.000 0.293 83 F C 2.469 178.267 175.800 -0.003 0.000 1.096 83 F CA 2.981 60.970 58.000 -0.018 0.000 1.241 83 F CB -1.063 37.938 39.000 0.002 0.000 0.959 83 F HN 0.857 nan 8.300 nan 0.000 0.499 84 A N 0.147 122.979 122.820 0.020 0.000 1.859 84 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 84 A C 2.111 179.634 177.584 -0.102 0.000 1.209 84 A CA 2.227 54.234 52.037 -0.050 0.000 0.639 84 A CB -1.426 17.596 19.000 0.037 0.000 0.835 84 A HN 0.587 nan 8.150 nan 0.000 0.450 85 D N -1.065 119.261 120.400 -0.123 0.000 2.269 85 D HA -0.240 4.400 4.640 -0.001 0.000 0.191 85 D C 1.820 178.119 176.300 -0.001 0.000 1.007 85 D CA 2.164 56.100 54.000 -0.106 0.000 0.855 85 D CB -0.743 39.922 40.800 -0.225 0.000 0.979 85 D HN 0.539 nan 8.370 nan 0.000 0.452 86 Y N 0.469 120.757 120.300 -0.019 0.000 2.069 86 Y HA -0.218 4.332 4.550 -0.001 0.000 0.278 86 Y C 2.604 178.554 175.900 0.082 0.000 1.175 86 Y CA 0.754 58.880 58.100 0.044 0.000 1.134 86 Y CB -0.849 37.625 38.460 0.022 0.000 0.965 86 Y HN 0.034 nan 8.280 nan 0.000 0.498 87 M N -0.411 119.200 119.600 0.019 0.000 2.086 87 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 87 M C 1.913 178.298 176.300 0.141 0.000 1.067 87 M CA 1.483 56.780 55.300 -0.006 0.000 1.116 87 M CB -1.015 31.370 32.600 -0.358 0.000 1.348 87 M HN 0.224 nan 8.290 nan 0.000 0.407 88 E N -0.252 119.991 120.200 0.072 0.000 2.418 88 E HA 0.008 4.358 4.350 -0.001 0.000 0.197 88 E C 1.824 178.484 176.600 0.101 0.000 1.026 88 E CA 0.806 57.256 56.400 0.084 0.000 0.862 88 E CB 0.052 29.779 29.700 0.045 0.000 0.799 88 E HN 0.448 nan 8.360 nan 0.000 0.518 89 A N -0.147 122.739 122.820 0.110 0.000 1.862 89 A HA 0.003 4.323 4.320 -0.001 0.000 0.211 89 A C 1.889 179.469 177.584 -0.006 0.000 1.220 89 A CA 0.250 52.316 52.037 0.050 0.000 0.616 89 A CB -0.706 18.296 19.000 0.003 0.000 0.878 89 A HN 0.137 nan 8.150 nan 0.000 0.453 90 F N 0.640 120.551 119.950 -0.065 0.000 2.126 90 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 90 F C 2.242 177.907 175.800 -0.224 0.000 1.096 90 F CA 2.035 59.869 58.000 -0.276 0.000 1.255 90 F CB -0.105 38.736 39.000 -0.265 0.000 0.997 90 F HN 0.184 nan 8.300 nan 0.000 0.479 91 K N 0.063 120.580 120.400 0.195 0.000 2.218 91 K HA -0.204 4.115 4.320 -0.001 0.000 0.205 91 K C 1.677 178.373 176.600 0.161 0.000 1.046 91 K CA 1.672 58.083 56.287 0.207 0.000 0.933 91 K CB -0.388 32.249 32.500 0.228 0.000 0.728 91 K HN 0.314 nan 8.250 nan 0.000 0.454 92 T N -1.974 112.701 114.554 0.202 0.000 3.400 92 T HA -0.004 4.346 4.350 -0.001 0.000 0.254 92 T C 0.563 175.371 174.700 0.180 0.000 1.153 92 T CA 0.222 62.430 62.100 0.180 0.000 1.012 92 T CB -0.223 68.745 68.868 0.167 0.000 0.994 92 T HN 0.126 nan 8.240 nan 0.000 0.555 93 F N 0.040 119.934 119.950 -0.092 0.000 2.925 93 F HA 0.370 4.897 4.527 -0.000 0.000 0.355 93 F C 0.290 176.049 175.800 -0.067 0.000 1.073 93 F CA -1.336 56.608 58.000 -0.094 0.000 1.127 93 F CB 0.516 39.431 39.000 -0.142 0.000 1.123 93 F HN 0.218 nan 8.300 nan 0.000 0.551 94 D N 0.700 121.168 120.400 0.114 0.000 2.479 94 D HA 0.246 4.886 4.640 -0.001 0.000 0.218 94 D C 1.231 177.601 176.300 0.116 0.000 1.131 94 D CA 0.066 54.140 54.000 0.124 0.000 0.916 94 D CB 0.610 41.530 40.800 0.201 0.000 1.022 94 D HN 0.100 nan 8.370 nan 0.000 0.515 95 R N 2.113 122.666 120.500 0.088 0.000 2.052 95 R HA -0.037 4.303 4.340 -0.001 0.000 0.226 95 R C 1.529 177.878 176.300 0.081 0.000 1.145 95 R CA 0.450 56.588 56.100 0.062 0.000 0.952 95 R CB -0.181 30.139 30.300 0.034 0.000 0.847 95 R HN 0.372 nan 8.270 nan 0.000 0.431 96 E N -0.108 120.149 120.200 0.096 0.000 2.208 96 E HA -0.225 4.124 4.350 -0.001 0.000 0.202 96 E C 1.591 178.258 176.600 0.111 0.000 1.014 96 E CA 1.684 58.144 56.400 0.101 0.000 0.819 96 E CB -0.299 29.476 29.700 0.125 0.000 0.735 96 E HN 0.693 nan 8.360 nan 0.000 0.469 97 G N 0.260 109.143 108.800 0.137 0.000 2.320 97 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.242 97 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.242 97 G C 1.110 176.094 174.900 0.140 0.000 1.033 97 G CA 0.646 45.825 45.100 0.133 0.000 0.620 97 G HN 0.387 nan 8.290 nan 0.000 0.517 98 Q N 0.062 119.957 119.800 0.159 0.000 2.368 98 Q HA 0.304 4.643 4.340 -0.001 0.000 0.210 98 Q C 1.921 177.985 176.000 0.106 0.000 0.982 98 Q CA 1.451 57.350 55.803 0.160 0.000 0.884 98 Q CB -0.181 28.703 28.738 0.244 0.000 0.933 98 Q HN 1.837 nan 8.270 nan 0.000 0.460 99 G N -0.324 108.582 108.800 0.176 0.000 2.207 99 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 99 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 99 G C -0.610 174.321 174.900 0.052 0.000 1.053 99 G CA -0.611 44.549 45.100 0.100 0.000 0.764 99 G HN 0.177 nan 8.290 nan 0.000 0.495 100 F N -0.374 119.782 119.950 0.343 0.000 2.467 100 F HA 0.695 5.221 4.527 -0.001 0.000 0.336 100 F C 0.636 176.600 175.800 0.274 0.000 1.123 100 F CA -0.228 57.936 58.000 0.273 0.000 0.964 100 F CB 1.849 40.929 39.000 0.134 0.000 1.136 100 F HN 0.344 nan 8.300 nan 0.000 0.447 101 I N 2.507 123.335 120.570 0.429 0.000 2.359 101 I HA 0.546 4.716 4.170 -0.001 0.000 0.284 101 I C 0.518 176.748 176.117 0.189 0.000 1.018 101 I CA -0.967 60.467 61.300 0.223 0.000 1.173 101 I CB 0.721 38.775 38.000 0.090 0.000 1.326 101 I HN 0.682 nan 8.210 nan 0.000 0.462 102 S N 4.171 119.963 115.700 0.154 0.000 2.516 102 S HA 0.143 4.613 4.470 -0.001 0.000 0.285 102 S C 1.760 176.401 174.600 0.069 0.000 1.312 102 S CA 0.974 59.232 58.200 0.097 0.000 1.026 102 S CB 0.203 63.442 63.200 0.065 0.000 0.801 102 S HN 1.967 nan 8.310 nan 0.000 0.504 103 G N 2.721 111.544 108.800 0.039 0.000 2.524 103 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.215 103 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.215 103 G C 1.759 176.668 174.900 0.014 0.000 1.239 103 G CA 1.083 46.190 45.100 0.012 0.000 0.798 103 G HN 1.278 nan 8.290 nan 0.000 0.557 104 A N 0.727 123.559 122.820 0.020 0.000 1.927 104 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 104 A C 2.168 179.789 177.584 0.061 0.000 1.185 104 A CA 2.427 54.482 52.037 0.030 0.000 0.639 104 A CB -0.613 18.396 19.000 0.016 0.000 0.820 104 A HN 0.546 nan 8.150 nan 0.000 0.451 105 E N -0.740 119.499 120.200 0.064 0.000 2.038 105 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 105 E C 1.876 178.556 176.600 0.133 0.000 1.000 105 E CA 1.436 57.904 56.400 0.113 0.000 0.803 105 E CB -0.298 29.476 29.700 0.123 0.000 0.750 105 E HN 0.408 nan 8.360 nan 0.000 0.448 106 L N 1.298 122.568 121.223 0.078 0.000 2.021 106 L HA -0.217 4.123 4.340 -0.001 0.000 0.215 106 L C 2.407 179.289 176.870 0.020 0.000 1.074 106 L CA 2.099 56.967 54.840 0.046 0.000 0.760 106 L CB -0.693 41.349 42.059 -0.029 0.000 0.889 106 L HN 0.063 nan 8.230 nan 0.000 0.433 107 R N -1.735 118.778 120.500 0.022 0.000 2.091 107 R HA -0.230 4.109 4.340 -0.001 0.000 0.238 107 R C 2.389 178.724 176.300 0.058 0.000 1.136 107 R CA 1.732 57.845 56.100 0.022 0.000 0.959 107 R CB -0.459 29.857 30.300 0.027 0.000 0.856 107 R HN 0.679 nan 8.270 nan 0.000 0.437 108 H N -0.429 118.641 119.070 -0.000 0.000 2.253 108 H HA -0.117 4.439 4.556 -0.001 0.000 0.296 108 H C 1.822 177.149 175.328 -0.002 0.000 1.067 108 H CA 2.609 58.666 56.048 0.013 0.000 1.245 108 H CB -0.509 29.278 29.762 0.041 0.000 1.364 108 H HN 0.015 nan 8.280 nan 0.000 0.494 109 V N 0.771 120.695 119.914 0.017 0.000 2.250 109 V HA -0.359 3.761 4.120 -0.001 0.000 0.253 109 V C 2.829 178.819 176.094 -0.172 0.000 1.065 109 V CA 2.347 64.554 62.300 -0.155 0.000 1.039 109 V CB -0.939 30.670 31.823 -0.357 0.000 0.647 109 V HN 0.412 nan 8.190 nan 0.000 0.446 110 L N 0.433 121.597 121.223 -0.099 0.000 2.093 110 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 110 L C 2.420 179.254 176.870 -0.059 0.000 1.085 110 L CA 2.002 56.809 54.840 -0.056 0.000 0.755 110 L CB -0.864 41.197 42.059 0.003 0.000 0.904 110 L HN 0.617 nan 8.230 nan 0.000 0.435 111 T N -4.495 110.016 114.554 -0.071 0.000 3.105 111 T HA 0.416 4.765 4.350 -0.001 0.000 0.253 111 T C 1.082 175.713 174.700 -0.115 0.000 1.047 111 T CA 0.392 62.454 62.100 -0.063 0.000 0.944 111 T CB 0.721 69.573 68.868 -0.027 0.000 1.016 111 T HN 0.233 nan 8.240 nan 0.000 0.544 112 A N 0.487 123.173 122.820 -0.224 0.000 1.975 112 A HA 0.679 4.998 4.320 -0.001 0.000 0.197 112 A C 0.303 177.764 177.584 -0.204 0.000 1.537 112 A CA -0.108 51.748 52.037 -0.300 0.000 0.972 112 A CB 0.175 18.702 19.000 -0.788 0.000 1.019 112 A HN 0.377 nan 8.150 nan 0.000 0.488 113 L N -0.455 120.653 121.223 -0.192 0.000 2.399 113 L HA 0.658 4.997 4.340 -0.001 0.000 0.265 113 L C 1.408 178.240 176.870 -0.064 0.000 1.089 113 L CA 1.028 55.811 54.840 -0.095 0.000 0.802 113 L CB 0.505 42.530 42.059 -0.058 0.000 1.180 113 L HN 0.765 nan 8.230 nan 0.000 0.454 114 G N 1.212 109.993 108.800 -0.031 0.000 2.574 114 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.282 114 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.282 114 G C -0.197 174.702 174.900 -0.002 0.000 1.257 114 G CA -0.171 44.920 45.100 -0.014 0.000 0.956 114 G HN 0.651 nan 8.290 nan 0.000 0.560 115 E N 1.435 121.642 120.200 0.011 0.000 2.180 115 E HA 0.347 4.696 4.350 -0.001 0.000 0.283 115 E C 1.045 177.653 176.600 0.015 0.000 1.061 115 E CA -0.211 56.208 56.400 0.032 0.000 0.861 115 E CB 0.636 30.365 29.700 0.048 0.000 1.056 115 E HN 0.444 nan 8.360 nan 0.000 0.407 116 R N 2.174 122.682 120.500 0.013 0.000 2.738 116 R HA 0.404 4.744 4.340 -0.001 0.000 0.275 116 R C 0.036 176.345 176.300 0.015 0.000 1.121 116 R CA -0.252 55.847 56.100 -0.002 0.000 1.207 116 R CB 0.468 30.762 30.300 -0.011 0.000 1.141 116 R HN 0.384 nan 8.270 nan 0.000 0.571 117 L N -0.073 121.154 121.223 0.007 0.000 2.354 117 L HA 0.329 4.669 4.340 -0.001 0.000 0.269 117 L C -0.163 176.719 176.870 0.021 0.000 1.005 117 L CA -0.836 54.016 54.840 0.020 0.000 0.819 117 L CB 2.249 44.319 42.059 0.019 0.000 1.311 117 L HN 0.575 nan 8.230 nan 0.000 0.423 118 S N 0.566 116.285 115.700 0.030 0.000 2.568 118 S HA -0.027 4.442 4.470 -0.001 0.000 0.282 118 S C 0.760 175.373 174.600 0.022 0.000 1.338 118 S CA -0.527 57.690 58.200 0.028 0.000 1.045 118 S CB 0.630 63.851 63.200 0.034 0.000 0.873 118 S HN 0.616 nan 8.310 nan 0.000 0.516 119 D N 2.065 122.476 120.400 0.018 0.000 2.190 119 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 119 D C 1.694 178.004 176.300 0.016 0.000 0.992 119 D CA 1.108 55.117 54.000 0.015 0.000 0.854 119 D CB 0.072 40.880 40.800 0.014 0.000 0.936 119 D HN 0.618 nan 8.370 nan 0.000 0.462 120 E N 2.010 122.221 120.200 0.018 0.000 2.002 120 E HA -0.213 4.137 4.350 -0.001 0.000 0.205 120 E C 1.639 178.251 176.600 0.020 0.000 1.020 120 E CA 0.993 57.404 56.400 0.018 0.000 0.856 120 E CB -0.879 28.833 29.700 0.019 0.000 0.788 120 E HN 0.418 nan 8.360 nan 0.000 0.477 121 D N 1.308 121.722 120.400 0.024 0.000 2.268 121 D HA -0.207 4.433 4.640 -0.001 0.000 0.189 121 D C 2.265 178.587 176.300 0.036 0.000 1.010 121 D CA 2.074 56.090 54.000 0.028 0.000 0.862 121 D CB -0.696 40.122 40.800 0.029 0.000 0.943 121 D HN 0.072 nan 8.370 nan 0.000 0.451 122 V N 1.683 121.617 119.914 0.034 0.000 2.231 122 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 122 V C 1.994 178.104 176.094 0.025 0.000 1.054 122 V CA 2.379 64.700 62.300 0.035 0.000 1.015 122 V CB -0.798 31.034 31.823 0.015 0.000 0.638 122 V HN 0.049 nan 8.190 nan 0.000 0.444 123 D N -0.974 119.435 120.400 0.015 0.000 2.221 123 D HA -0.164 4.476 4.640 -0.001 0.000 0.204 123 D C 2.270 178.582 176.300 0.019 0.000 0.982 123 D CA 1.040 55.047 54.000 0.011 0.000 0.857 123 D CB -0.001 40.805 40.800 0.009 0.000 0.934 123 D HN 0.425 nan 8.370 nan 0.000 0.475 124 E N 0.136 120.351 120.200 0.025 0.000 2.014 124 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 124 E C 2.064 178.689 176.600 0.041 0.000 0.980 124 E CA 0.186 56.601 56.400 0.025 0.000 0.807 124 E CB -0.184 29.526 29.700 0.018 0.000 0.770 124 E HN 0.210 nan 8.360 nan 0.000 0.451 125 I N 1.522 122.128 120.570 0.061 0.000 2.502 125 I HA -0.232 3.938 4.170 -0.001 0.000 0.258 125 I C 1.989 178.212 176.117 0.177 0.000 1.172 125 I CA 0.944 62.307 61.300 0.106 0.000 1.430 125 I CB -0.068 38.020 38.000 0.147 0.000 1.086 125 I HN 0.111 nan 8.210 nan 0.000 0.440 126 I N -0.072 120.567 120.570 0.115 0.000 2.876 126 I HA -0.120 4.050 4.170 -0.001 0.000 0.264 126 I C 2.558 178.716 176.117 0.069 0.000 1.204 126 I CA 0.910 62.261 61.300 0.086 0.000 1.485 126 I CB -0.632 37.359 38.000 -0.014 0.000 1.103 126 I HN 0.223 nan 8.210 nan 0.000 0.446 127 K N 1.243 121.674 120.400 0.052 0.000 2.099 127 K HA 0.083 4.403 4.320 -0.001 0.000 0.203 127 K C 1.821 178.444 176.600 0.037 0.000 1.047 127 K CA 0.498 56.806 56.287 0.036 0.000 0.963 127 K CB -0.999 31.515 32.500 0.023 0.000 0.759 127 K HN 0.172 nan 8.250 nan 0.000 0.451 128 L N 1.955 123.197 121.223 0.031 0.000 2.013 128 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 128 L C 2.922 179.799 176.870 0.013 0.000 1.073 128 L CA 2.348 57.193 54.840 0.009 0.000 0.753 128 L CB -0.608 41.442 42.059 -0.014 0.000 0.890 128 L HN 0.663 nan 8.230 nan 0.000 0.432 129 T N -5.018 109.563 114.554 0.045 0.000 3.081 129 T HA -0.026 4.323 4.350 -0.001 0.000 0.255 129 T C 0.727 175.472 174.700 0.075 0.000 1.113 129 T CA 0.471 62.599 62.100 0.048 0.000 1.082 129 T CB -0.084 68.820 68.868 0.060 0.000 0.939 129 T HN 0.334 nan 8.240 nan 0.000 0.506 130 D N -0.285 120.160 120.400 0.076 0.000 2.746 130 D HA -0.139 4.501 4.640 -0.001 0.000 0.236 130 D C -0.392 175.952 176.300 0.073 0.000 1.129 130 D CA 0.064 54.100 54.000 0.061 0.000 0.691 130 D CB -1.867 38.958 40.800 0.042 0.000 1.077 130 D HN 0.481 nan 8.370 nan 0.000 0.432 131 L N 0.803 122.087 121.223 0.101 0.000 2.540 131 L HA 0.200 4.539 4.340 -0.001 0.000 0.276 131 L C 0.073 176.964 176.870 0.035 0.000 1.212 131 L CA 1.016 55.906 54.840 0.083 0.000 0.893 131 L CB 0.652 42.725 42.059 0.024 0.000 1.138 131 L HN 0.089 nan 8.230 nan 0.000 0.491 132 Q N 4.812 124.637 119.800 0.041 0.000 2.325 132 Q HA 0.346 4.685 4.340 -0.001 0.000 0.270 132 Q C -0.922 175.105 176.000 0.044 0.000 1.020 132 Q CA -0.474 55.350 55.803 0.035 0.000 0.785 132 Q CB 1.819 30.581 28.738 0.040 0.000 1.259 132 Q HN 0.652 nan 8.270 nan 0.000 0.452 133 E N 1.390 121.607 120.200 0.027 0.000 2.349 133 E HA 0.146 4.495 4.350 -0.001 0.000 0.265 133 E C -0.453 176.163 176.600 0.025 0.000 1.064 133 E CA -0.382 56.037 56.400 0.033 0.000 0.886 133 E CB 0.775 30.482 29.700 0.011 0.000 1.036 133 E HN 0.489 nan 8.360 nan 0.000 0.413 134 D N 0.795 121.202 120.400 0.012 0.000 2.466 134 D HA 0.065 4.704 4.640 -0.001 0.000 0.262 134 D C 1.052 177.330 176.300 -0.036 0.000 1.177 134 D CA -0.595 53.394 54.000 -0.017 0.000 1.035 134 D CB 0.533 41.296 40.800 -0.062 0.000 1.105 134 D HN 0.308 nan 8.370 nan 0.000 0.551 135 L N -0.844 120.354 121.223 -0.041 0.000 2.089 135 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 135 L C 2.030 178.873 176.870 -0.046 0.000 1.079 135 L CA 1.725 56.543 54.840 -0.038 0.000 0.758 135 L CB -0.674 41.363 42.059 -0.036 0.000 0.891 135 L HN 0.436 nan 8.230 nan 0.000 0.433 136 E N -0.102 120.055 120.200 -0.073 0.000 2.152 136 E HA 0.020 4.369 4.350 -0.001 0.000 0.192 136 E C 1.297 177.863 176.600 -0.056 0.000 0.983 136 E CA 0.884 57.239 56.400 -0.074 0.000 0.818 136 E CB -0.057 29.573 29.700 -0.116 0.000 0.758 136 E HN 0.479 nan 8.360 nan 0.000 0.467 137 G N 0.705 109.473 108.800 -0.055 0.000 2.327 137 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.159 137 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.159 137 G C -0.728 174.168 174.900 -0.006 0.000 1.056 137 G CA -0.403 44.682 45.100 -0.025 0.000 0.751 137 G HN 0.102 nan 8.290 nan 0.000 0.488 138 N N -0.502 118.193 118.700 -0.009 0.000 2.229 138 N HA 0.718 5.458 4.740 -0.001 0.000 0.298 138 N C -0.212 175.433 175.510 0.224 0.000 1.114 138 N CA -0.180 52.925 53.050 0.091 0.000 0.776 138 N CB 2.763 41.284 38.487 0.058 0.000 1.501 138 N HN 0.823 nan 8.380 nan 0.000 0.474 139 V N -1.839 118.245 119.914 0.282 0.000 2.628 139 V HA 0.557 4.676 4.120 -0.001 0.000 0.306 139 V C -0.023 176.223 176.094 0.254 0.000 1.045 139 V CA -0.968 61.481 62.300 0.248 0.000 0.905 139 V CB 1.692 33.555 31.823 0.067 0.000 0.997 139 V HN 0.400 nan 8.190 nan 0.000 0.436 140 K N 3.552 123.988 120.400 0.059 0.000 2.349 140 K HA 0.234 4.554 4.320 -0.001 0.000 0.288 140 K C 0.632 177.157 176.600 -0.125 0.000 1.058 140 K CA 0.079 56.195 56.287 -0.285 0.000 0.953 140 K CB 0.654 32.871 32.500 -0.472 0.000 0.997 140 K HN 0.936 nan 8.250 nan 0.000 0.477 141 Y N 0.909 121.077 120.300 -0.220 0.000 2.274 141 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 141 Y C 2.047 177.795 175.900 -0.254 0.000 1.145 141 Y CA 0.671 58.568 58.100 -0.339 0.000 1.203 141 Y CB -0.283 37.800 38.460 -0.630 0.000 0.984 141 Y HN 0.672 nan 8.280 nan 0.000 0.533 142 E N 1.206 121.127 120.200 -0.465 0.000 2.049 142 E HA -0.260 4.090 4.350 -0.001 0.000 0.198 142 E C 1.489 178.063 176.600 -0.042 0.000 1.007 142 E CA 1.870 58.132 56.400 -0.230 0.000 0.809 142 E CB -0.145 29.418 29.700 -0.228 0.000 0.749 142 E HN 0.543 nan 8.360 nan 0.000 0.450 143 D N -0.194 120.168 120.400 -0.064 0.000 2.123 143 D HA -0.178 4.461 4.640 -0.001 0.000 0.196 143 D C 1.737 178.062 176.300 0.042 0.000 0.992 143 D CA 0.856 54.855 54.000 -0.002 0.000 0.833 143 D CB -0.439 40.361 40.800 -0.001 0.000 0.954 143 D HN 0.214 nan 8.370 nan 0.000 0.455 144 F N 1.688 121.575 119.950 -0.105 0.000 2.146 144 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 144 F C 2.224 177.961 175.800 -0.105 0.000 1.096 144 F CA 0.817 58.753 58.000 -0.108 0.000 1.275 144 F CB -0.364 38.545 39.000 -0.152 0.000 1.008 144 F HN -0.239 nan 8.300 nan 0.000 0.480 145 V N 0.666 120.479 119.914 -0.168 0.000 2.490 145 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 145 V C 2.306 178.367 176.094 -0.054 0.000 1.061 145 V CA 2.011 64.195 62.300 -0.192 0.000 1.064 145 V CB -0.711 31.065 31.823 -0.078 0.000 0.670 145 V HN 0.293 nan 8.190 nan 0.000 0.461 146 K N -0.021 120.393 120.400 0.024 0.000 2.097 146 K HA -0.129 4.191 4.320 -0.001 0.000 0.205 146 K C 2.236 178.796 176.600 -0.066 0.000 1.050 146 K CA 1.131 57.441 56.287 0.037 0.000 0.938 146 K CB -0.160 32.350 32.500 0.017 0.000 0.718 146 K HN 0.438 nan 8.250 nan 0.000 0.442 147 K N 0.642 120.954 120.400 -0.146 0.000 2.025 147 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 147 K C 2.086 178.545 176.600 -0.235 0.000 1.049 147 K CA 1.169 57.352 56.287 -0.173 0.000 0.933 147 K CB -0.159 32.240 32.500 -0.168 0.000 0.714 147 K HN -0.082 nan 8.250 nan 0.000 0.438 148 V N 1.627 121.298 119.914 -0.406 0.000 2.392 148 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 148 V C 2.212 178.203 176.094 -0.171 0.000 1.059 148 V CA 1.756 63.838 62.300 -0.363 0.000 1.051 148 V CB -0.395 31.115 31.823 -0.523 0.000 0.658 148 V HN 0.356 nan 8.190 nan 0.000 0.455 149 M N -0.657 118.887 119.600 -0.093 0.000 2.388 149 M HA 0.041 4.521 4.480 -0.001 0.000 0.265 149 M C 2.311 178.605 176.300 -0.011 0.000 1.088 149 M CA 1.281 56.589 55.300 0.014 0.000 1.134 149 M CB -0.380 32.293 32.600 0.121 0.000 1.384 149 M HN 0.371 nan 8.290 nan 0.000 0.447 150 A N 0.797 123.591 122.820 -0.042 0.000 1.978 150 A HA 0.201 4.521 4.320 -0.001 0.000 0.220 150 A C 1.302 178.865 177.584 -0.035 0.000 1.170 150 A CA 1.465 53.479 52.037 -0.038 0.000 0.636 150 A CB -1.001 17.968 19.000 -0.052 0.000 0.810 150 A HN 0.584 nan 8.150 nan 0.000 0.448 151 G N -2.332 106.432 108.800 -0.060 0.000 2.663 151 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.686 151 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.686 151 G C -1.192 173.638 174.900 -0.118 0.000 1.246 151 G CA -0.187 44.874 45.100 -0.066 0.000 0.795 151 G HN 0.233 nan 8.290 nan 0.000 0.627 152 P HA -0.003 nan 4.420 nan 0.000 0.219 152 P C 0.069 177.110 177.300 -0.431 0.000 1.150 152 P CA 1.285 64.147 63.100 -0.398 0.000 0.814 152 P CB 0.130 31.459 31.700 -0.619 0.000 0.787 153 Y N 2.228 122.526 120.300 -0.002 0.000 2.721 153 Y HA 0.357 4.906 4.550 -0.001 0.000 0.328 153 Y C -1.160 174.738 175.900 -0.004 0.000 1.003 153 Y CA -3.275 54.825 58.100 -0.001 0.000 1.275 153 Y CB -0.449 38.013 38.460 0.003 0.000 1.097 153 Y HN 0.080 nan 8.280 nan 0.000 0.514 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.136 63.100 0.060 0.000 0.800 154 P CB 0.000 31.718 31.700 0.029 0.000 0.726