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 2yxj_1_A DATA FIRST_RESID 4 DATA SEQUENCE SNRELVVDFL SYKLSQKGYS WSXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS EAVKQALREA GDEFELRYRR DATA SEQUENCE AFSDLTSQLH ITPGTAYQSF EQVVNELFRD GVNWGRIVAF FSFGGALCVE DATA SEQUENCE SVDKEMQVLV SRIAAWMATY LNDHLEPWIQ ENGGWDTFVE LYGN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.621 174.600 0.036 0.000 1.055 4 S CA 0.000 58.216 58.200 0.026 0.000 1.107 4 S CB 0.000 63.228 63.200 0.046 0.000 0.593 5 N N 2.049 120.804 118.700 0.092 0.000 2.142 5 N HA 0.043 4.767 4.740 -0.026 0.000 0.186 5 N C 1.803 177.388 175.510 0.125 0.000 1.023 5 N CA 0.954 54.090 53.050 0.144 0.000 0.852 5 N CB -0.558 38.039 38.487 0.184 0.000 0.998 5 N HN 0.288 nan 8.380 nan 0.000 0.424 6 R N 1.632 122.187 120.500 0.092 0.000 2.115 6 R HA -0.150 4.174 4.340 -0.026 0.000 0.239 6 R C 1.921 178.238 176.300 0.028 0.000 1.133 6 R CA 1.494 57.635 56.100 0.069 0.000 0.935 6 R CB -0.757 29.578 30.300 0.058 0.000 0.853 6 R HN 0.432 nan 8.270 nan 0.000 0.433 7 E N 0.078 120.281 120.200 0.005 0.000 2.049 7 E HA -0.201 4.133 4.350 -0.026 0.000 0.198 7 E C 2.247 178.811 176.600 -0.060 0.000 1.007 7 E CA 1.520 57.897 56.400 -0.039 0.000 0.809 7 E CB -0.171 29.505 29.700 -0.041 0.000 0.749 7 E HN 0.282 nan 8.360 nan 0.000 0.450 8 L N 0.093 121.286 121.223 -0.050 0.000 2.042 8 L HA -0.213 4.112 4.340 -0.026 0.000 0.210 8 L C 2.493 179.433 176.870 0.116 0.000 1.076 8 L CA 0.853 55.649 54.840 -0.072 0.000 0.749 8 L CB -0.290 41.671 42.059 -0.163 0.000 0.893 8 L HN 0.145 nan 8.230 nan 0.000 0.432 9 V N -0.825 119.216 119.914 0.212 0.000 2.261 9 V HA -0.265 3.839 4.120 -0.026 0.000 0.246 9 V C 2.391 178.507 176.094 0.037 0.000 1.047 9 V CA 1.585 64.038 62.300 0.256 0.000 1.015 9 V CB -0.158 31.756 31.823 0.150 0.000 0.642 9 V HN 0.184 nan 8.190 nan 0.000 0.446 10 V N 0.390 120.202 119.914 -0.170 0.000 2.343 10 V HA -0.326 3.778 4.120 -0.026 0.000 0.247 10 V C 2.263 178.069 176.094 -0.480 0.000 1.051 10 V CA 2.534 64.485 62.300 -0.581 0.000 1.036 10 V CB -0.714 30.780 31.823 -0.549 0.000 0.654 10 V HN 0.712 nan 8.190 nan 0.000 0.451 11 D N -0.757 119.509 120.400 -0.224 0.000 2.104 11 D HA -0.254 4.371 4.640 -0.026 0.000 0.194 11 D C 1.957 178.236 176.300 -0.035 0.000 0.994 11 D CA 1.621 55.536 54.000 -0.143 0.000 0.830 11 D CB -0.172 40.561 40.800 -0.112 0.000 0.959 11 D HN 0.379 nan 8.370 nan 0.000 0.452 12 F N 0.469 120.382 119.950 -0.061 0.000 2.113 12 F HA 0.015 4.522 4.527 -0.032 0.000 0.297 12 F C 1.908 177.780 175.800 0.120 0.000 1.103 12 F CA 1.081 59.121 58.000 0.066 0.000 1.248 12 F CB -0.127 38.950 39.000 0.128 0.000 0.999 12 F HN -0.010 nan 8.300 nan 0.000 0.475 13 L N -0.748 120.630 121.223 0.258 0.000 2.046 13 L HA -0.221 4.103 4.340 -0.026 0.000 0.208 13 L C 2.499 179.413 176.870 0.074 0.000 1.077 13 L CA 1.390 56.331 54.840 0.169 0.000 0.747 13 L CB -1.087 41.050 42.059 0.131 0.000 0.896 13 L HN 0.072 nan 8.230 nan 0.000 0.432 14 S N -0.778 114.876 115.700 -0.076 0.000 2.370 14 S HA -0.256 4.199 4.470 -0.026 0.000 0.226 14 S C 1.880 176.531 174.600 0.085 0.000 1.033 14 S CA 1.501 59.710 58.200 0.014 0.000 1.011 14 S CB -0.497 62.621 63.200 -0.137 0.000 0.852 14 S HN 0.396 nan 8.310 nan 0.000 0.457 15 Y N 2.633 122.856 120.300 -0.127 0.000 2.145 15 Y HA -0.097 4.443 4.550 -0.016 0.000 0.286 15 Y C 2.051 177.866 175.900 -0.142 0.000 1.145 15 Y CA 1.368 59.375 58.100 -0.155 0.000 1.148 15 Y CB -0.286 38.019 38.460 -0.258 0.000 0.981 15 Y HN 0.025 nan 8.280 nan 0.000 0.507 16 K N 0.143 120.393 120.400 -0.250 0.000 2.103 16 K HA -0.086 4.219 4.320 -0.026 0.000 0.204 16 K C 2.245 178.797 176.600 -0.080 0.000 1.052 16 K CA 1.166 57.286 56.287 -0.278 0.000 0.945 16 K CB -0.612 31.792 32.500 -0.160 0.000 0.722 16 K HN 0.400 nan 8.250 nan 0.000 0.443 17 L N 1.476 122.730 121.223 0.051 0.000 2.017 17 L HA -0.210 4.115 4.340 -0.026 0.000 0.208 17 L C 2.736 179.661 176.870 0.092 0.000 1.073 17 L CA 1.701 56.645 54.840 0.173 0.000 0.745 17 L CB -0.724 41.489 42.059 0.256 0.000 0.894 17 L HN 0.242 nan 8.230 nan 0.000 0.432 18 S N -0.649 115.074 115.700 0.037 0.000 2.382 18 S HA -0.266 4.189 4.470 -0.026 0.000 0.228 18 S C 1.845 176.389 174.600 -0.093 0.000 1.027 18 S CA 1.140 59.341 58.200 0.002 0.000 0.991 18 S CB -0.438 62.787 63.200 0.043 0.000 0.823 18 S HN 0.482 nan 8.310 nan 0.000 0.469 19 Q N 0.399 120.087 119.800 -0.187 0.000 2.364 19 Q HA 0.051 4.376 4.340 -0.026 0.000 0.209 19 Q C 1.416 177.303 176.000 -0.189 0.000 0.977 19 Q CA 0.855 56.525 55.803 -0.222 0.000 0.885 19 Q CB -0.023 28.508 28.738 -0.345 0.000 0.941 19 Q HN 0.434 nan 8.270 nan 0.000 0.464 20 K N -1.020 119.259 120.400 -0.203 0.000 2.374 20 K HA 0.133 4.438 4.320 -0.026 0.000 0.196 20 K C 0.886 177.157 176.600 -0.547 0.000 1.023 20 K CA 0.688 56.774 56.287 -0.335 0.000 1.103 20 K CB 1.119 33.428 32.500 -0.317 0.000 0.848 20 K HN 0.292 nan 8.250 nan 0.000 0.528 21 G N 1.278 109.871 108.800 -0.344 0.000 2.132 21 G HA2 -0.250 3.694 3.960 -0.026 0.000 0.234 21 G HA3 -0.250 3.694 3.960 -0.026 0.000 0.234 21 G C -0.541 174.245 174.900 -0.190 0.000 0.989 21 G CA -0.134 44.802 45.100 -0.272 0.000 0.676 21 G HN 0.158 nan 8.290 nan 0.000 0.522 22 Y N 0.474 120.780 120.300 0.010 0.000 2.446 22 Y HA 0.778 5.312 4.550 -0.027 0.000 0.338 22 Y C 0.670 176.596 175.900 0.044 0.000 1.055 22 Y CA -1.386 56.726 58.100 0.020 0.000 1.101 22 Y CB 1.919 40.392 38.460 0.022 0.000 1.221 22 Y HN 0.105 nan 8.280 nan 0.000 0.460 23 S N 2.747 118.574 115.700 0.210 0.000 2.585 23 S HA 0.118 4.572 4.470 -0.026 0.000 0.277 23 S C 0.635 175.350 174.600 0.192 0.000 1.241 23 S CA -0.741 57.562 58.200 0.172 0.000 1.041 23 S CB 0.460 63.728 63.200 0.113 0.000 0.987 23 S HN 0.891 nan 8.310 nan 0.000 0.512 24 W N 4.427 125.752 121.300 0.041 0.000 2.380 24 W HA -0.044 4.604 4.660 -0.019 0.000 0.317 24 W C 0.916 177.438 176.519 0.004 0.000 1.196 24 W CA 1.768 59.125 57.345 0.020 0.000 1.307 24 W CB -0.995 28.481 29.460 0.026 0.000 1.157 24 W HN 1.034 nan 8.180 nan 0.000 0.483 84 E N 2.674 122.848 120.200 -0.044 0.000 2.106 84 E HA 0.162 4.497 4.350 -0.026 0.000 0.192 84 E C 2.196 178.768 176.600 -0.047 0.000 0.984 84 E CA 1.470 57.838 56.400 -0.053 0.000 0.806 84 E CB -0.543 29.132 29.700 -0.043 0.000 0.750 84 E HN 0.716 nan 8.360 nan 0.000 0.458 85 A N 0.911 123.716 122.820 -0.025 0.000 1.902 85 A HA -0.130 4.175 4.320 -0.026 0.000 0.217 85 A C 2.607 180.198 177.584 0.011 0.000 1.181 85 A CA 1.400 53.432 52.037 -0.008 0.000 0.623 85 A CB -0.623 18.379 19.000 0.003 0.000 0.818 85 A HN 0.134 nan 8.150 nan 0.000 0.443 86 V N 0.143 120.059 119.914 0.005 0.000 2.261 86 V HA -0.284 3.821 4.120 -0.026 0.000 0.246 86 V C 2.463 178.512 176.094 -0.076 0.000 1.047 86 V CA 2.389 64.694 62.300 0.008 0.000 1.015 86 V CB -0.723 31.040 31.823 -0.100 0.000 0.642 86 V HN 0.548 nan 8.190 nan 0.000 0.446 87 K N -0.317 120.003 120.400 -0.134 0.000 2.020 87 K HA -0.291 4.014 4.320 -0.026 0.000 0.212 87 K C 2.341 178.878 176.600 -0.106 0.000 1.050 87 K CA 2.087 58.283 56.287 -0.152 0.000 0.929 87 K CB -0.307 32.105 32.500 -0.146 0.000 0.714 87 K HN 0.457 nan 8.250 nan 0.000 0.443 88 Q N 0.299 120.048 119.800 -0.085 0.000 2.061 88 Q HA -0.184 4.140 4.340 -0.026 0.000 0.204 88 Q C 2.072 178.069 176.000 -0.005 0.000 0.984 88 Q CA 1.664 57.417 55.803 -0.084 0.000 0.846 88 Q CB -0.129 28.568 28.738 -0.069 0.000 0.902 88 Q HN 0.379 nan 8.270 nan 0.000 0.421 89 A N 0.453 123.312 122.820 0.065 0.000 1.972 89 A HA -0.173 4.131 4.320 -0.026 0.000 0.219 89 A C 1.910 179.695 177.584 0.335 0.000 1.169 89 A CA 1.173 53.308 52.037 0.163 0.000 0.635 89 A CB -0.527 18.573 19.000 0.168 0.000 0.810 89 A HN 0.456 nan 8.150 nan 0.000 0.446 90 L N -0.344 121.042 121.223 0.270 0.000 2.072 90 L HA -0.021 4.303 4.340 -0.026 0.000 0.205 90 L C 2.412 179.459 176.870 0.295 0.000 1.079 90 L CA 1.676 56.640 54.840 0.207 0.000 0.752 90 L CB -0.581 41.362 42.059 -0.195 0.000 0.906 90 L HN 0.333 nan 8.230 nan 0.000 0.436 91 R N -0.339 120.259 120.500 0.162 0.000 2.073 91 R HA -0.163 4.162 4.340 -0.026 0.000 0.234 91 R C 2.136 178.565 176.300 0.216 0.000 1.134 91 R CA 1.851 58.010 56.100 0.098 0.000 0.952 91 R CB -0.443 29.589 30.300 -0.447 0.000 0.850 91 R HN 0.493 nan 8.270 nan 0.000 0.433 92 E N 0.474 120.757 120.200 0.139 0.000 2.058 92 E HA -0.198 4.137 4.350 -0.026 0.000 0.194 92 E C 2.089 178.829 176.600 0.233 0.000 0.997 92 E CA 1.242 57.739 56.400 0.162 0.000 0.801 92 E CB -0.146 29.612 29.700 0.097 0.000 0.746 92 E HN 0.381 nan 8.360 nan 0.000 0.450 93 A N 1.235 124.227 122.820 0.287 0.000 1.933 93 A HA -0.102 4.202 4.320 -0.026 0.000 0.218 93 A C 2.418 180.244 177.584 0.402 0.000 1.175 93 A CA 1.696 53.931 52.037 0.331 0.000 0.628 93 A CB -1.159 18.095 19.000 0.422 0.000 0.814 93 A HN 0.363 nan 8.150 nan 0.000 0.444 94 G N 0.044 109.137 108.800 0.489 0.000 2.459 94 G HA2 -0.298 3.646 3.960 -0.026 0.000 0.217 94 G HA3 -0.298 3.646 3.960 -0.026 0.000 0.217 94 G C 1.157 176.345 174.900 0.480 0.000 1.183 94 G CA 1.265 46.736 45.100 0.619 0.000 0.776 94 G HN 0.442 nan 8.290 nan 0.000 0.552 95 D N 0.286 120.895 120.400 0.347 0.000 2.149 95 D HA -0.121 4.504 4.640 -0.026 0.000 0.194 95 D C 2.320 178.738 176.300 0.196 0.000 1.001 95 D CA 1.520 55.652 54.000 0.220 0.000 0.849 95 D CB -0.175 40.739 40.800 0.191 0.000 0.939 95 D HN 0.415 nan 8.370 nan 0.000 0.449 96 E N -0.390 119.952 120.200 0.236 0.000 2.076 96 E HA -0.079 4.255 4.350 -0.026 0.000 0.190 96 E C 1.901 178.660 176.600 0.265 0.000 0.979 96 E CA 0.373 56.895 56.400 0.204 0.000 0.807 96 E CB -0.494 29.324 29.700 0.196 0.000 0.761 96 E HN 0.309 nan 8.360 nan 0.000 0.454 97 F N 1.452 121.544 119.950 0.237 0.000 2.126 97 F HA -0.169 4.341 4.527 -0.027 0.000 0.299 97 F C 1.813 177.807 175.800 0.324 0.000 1.096 97 F CA 1.846 60.037 58.000 0.317 0.000 1.255 97 F CB 0.040 39.215 39.000 0.291 0.000 0.997 97 F HN 0.049 nan 8.300 nan 0.000 0.479 98 E N 0.105 120.418 120.200 0.189 0.000 2.268 98 E HA -0.168 4.167 4.350 -0.026 0.000 0.195 98 E C 2.136 178.654 176.600 -0.137 0.000 0.995 98 E CA 0.638 57.045 56.400 0.013 0.000 0.836 98 E CB -0.107 29.633 29.700 0.067 0.000 0.763 98 E HN 0.414 nan 8.360 nan 0.000 0.491 99 L N 0.911 122.090 121.223 -0.074 0.000 2.130 99 L HA -0.013 4.311 4.340 -0.026 0.000 0.200 99 L C 2.059 178.844 176.870 -0.141 0.000 1.075 99 L CA 1.373 56.154 54.840 -0.098 0.000 0.768 99 L CB -0.347 41.685 42.059 -0.046 0.000 0.933 99 L HN 0.039 nan 8.230 nan 0.000 0.451 100 R N -0.639 119.777 120.500 -0.139 0.000 2.105 100 R HA -0.197 4.127 4.340 -0.026 0.000 0.239 100 R C 0.816 176.748 176.300 -0.613 0.000 1.135 100 R CA 1.507 57.411 56.100 -0.326 0.000 0.967 100 R CB -0.350 29.781 30.300 -0.281 0.000 0.861 100 R HN 0.398 nan 8.270 nan 0.000 0.442 101 Y N 0.885 121.003 120.300 -0.303 0.000 2.774 101 Y HA 0.202 4.735 4.550 -0.028 0.000 0.305 101 Y C 1.547 177.319 175.900 -0.213 0.000 1.067 101 Y CA -0.583 57.317 58.100 -0.334 0.000 1.304 101 Y CB 0.031 38.095 38.460 -0.660 0.000 1.209 101 Y HN 0.040 nan 8.280 nan 0.000 0.543 102 R N -0.253 120.188 120.500 -0.097 0.000 2.148 102 R HA -0.108 4.217 4.340 -0.026 0.000 0.227 102 R C 1.984 178.312 176.300 0.048 0.000 1.103 102 R CA 0.946 57.021 56.100 -0.042 0.000 0.983 102 R CB -0.117 30.115 30.300 -0.113 0.000 0.874 102 R HN 0.233 nan 8.270 nan 0.000 0.451 103 R N 1.048 121.561 120.500 0.023 0.000 2.062 103 R HA -0.038 4.287 4.340 -0.026 0.000 0.231 103 R C 2.255 178.611 176.300 0.093 0.000 1.136 103 R CA 1.618 57.747 56.100 0.048 0.000 0.948 103 R CB -0.409 29.901 30.300 0.017 0.000 0.845 103 R HN 0.365 nan 8.270 nan 0.000 0.430 104 A N 0.369 123.255 122.820 0.109 0.000 1.940 104 A HA -0.209 4.095 4.320 -0.026 0.000 0.219 104 A C 2.063 179.728 177.584 0.136 0.000 1.176 104 A CA 1.312 53.416 52.037 0.111 0.000 0.631 104 A CB -0.806 18.273 19.000 0.131 0.000 0.814 104 A HN 0.480 nan 8.150 nan 0.000 0.446 105 F N 1.722 121.689 119.950 0.029 0.000 2.069 105 F HA -0.260 4.250 4.527 -0.027 0.000 0.298 105 F C 2.863 178.702 175.800 0.066 0.000 1.113 105 F CA 2.311 60.350 58.000 0.065 0.000 1.214 105 F CB -0.073 38.953 39.000 0.042 0.000 0.978 105 F HN 0.351 nan 8.300 nan 0.000 0.474 106 S N -0.850 115.068 115.700 0.363 0.000 2.428 106 S HA -0.155 4.299 4.470 -0.026 0.000 0.230 106 S C 1.614 176.289 174.600 0.125 0.000 1.014 106 S CA 1.117 59.460 58.200 0.238 0.000 0.957 106 S CB -0.589 62.709 63.200 0.164 0.000 0.784 106 S HN 0.367 nan 8.310 nan 0.000 0.499 107 D N 1.647 122.102 120.400 0.091 0.000 2.149 107 D HA -0.032 4.592 4.640 -0.026 0.000 0.198 107 D C 1.788 178.107 176.300 0.031 0.000 0.990 107 D CA 0.915 54.945 54.000 0.050 0.000 0.839 107 D CB -0.407 40.413 40.800 0.034 0.000 0.948 107 D HN 0.420 nan 8.370 nan 0.000 0.460 108 L N 0.214 121.447 121.223 0.017 0.000 2.007 108 L HA -0.085 4.239 4.340 -0.026 0.000 0.205 108 L C 2.258 179.137 176.870 0.016 0.000 1.073 108 L CA 1.640 56.471 54.840 -0.016 0.000 0.744 108 L CB -0.961 41.053 42.059 -0.075 0.000 0.898 108 L HN -0.108 nan 8.230 nan 0.000 0.435 109 T N -0.529 114.034 114.554 0.014 0.000 2.665 109 T HA -0.210 4.125 4.350 -0.026 0.000 0.268 109 T C 1.907 176.654 174.700 0.078 0.000 1.035 109 T CA 1.910 64.043 62.100 0.056 0.000 1.151 109 T CB -0.454 68.491 68.868 0.129 0.000 0.862 109 T HN 0.704 nan 8.240 nan 0.000 0.438 110 S N 0.265 116.012 115.700 0.078 0.000 2.561 110 S HA 0.024 4.478 4.470 -0.026 0.000 0.225 110 S C 1.651 176.289 174.600 0.064 0.000 0.977 110 S CA 0.328 58.571 58.200 0.072 0.000 0.926 110 S CB -0.062 63.177 63.200 0.065 0.000 0.769 110 S HN 0.342 nan 8.310 nan 0.000 0.533 111 Q N 0.394 120.228 119.800 0.057 0.000 2.281 111 Q HA 0.409 4.734 4.340 -0.026 0.000 0.215 111 Q C -0.003 176.042 176.000 0.075 0.000 0.867 111 Q CA 0.025 55.859 55.803 0.053 0.000 0.940 111 Q CB 0.153 28.908 28.738 0.028 0.000 1.111 111 Q HN 0.541 nan 8.270 nan 0.000 0.513 112 L N 2.324 123.598 121.223 0.085 0.000 2.456 112 L HA 0.089 4.413 4.340 -0.026 0.000 0.277 112 L C 0.161 177.110 176.870 0.132 0.000 1.124 112 L CA -0.183 54.720 54.840 0.106 0.000 0.880 112 L CB -0.096 42.023 42.059 0.099 0.000 1.192 112 L HN 0.045 nan 8.230 nan 0.000 0.463 113 H N 4.862 123.958 119.070 0.044 0.000 2.818 113 H HA 0.293 4.834 4.556 -0.026 0.000 0.269 113 H C -0.208 175.148 175.328 0.048 0.000 1.277 113 H CA -0.692 55.380 56.048 0.040 0.000 1.290 113 H CB 0.227 30.008 29.762 0.032 0.000 1.479 113 H HN 0.311 nan 8.280 nan 0.000 0.507 114 I N 5.139 125.611 120.570 -0.164 0.000 2.471 114 I HA 0.107 4.262 4.170 -0.026 0.000 0.286 114 I C 0.779 176.771 176.117 -0.208 0.000 1.079 114 I CA 0.199 61.434 61.300 -0.110 0.000 1.398 114 I CB 0.240 38.210 38.000 -0.050 0.000 1.403 114 I HN 0.717 nan 8.210 nan 0.000 0.530 115 T N 3.995 118.500 114.554 -0.081 0.000 2.896 115 T HA 0.508 4.843 4.350 -0.026 0.000 0.297 115 T C -2.291 172.429 174.700 0.033 0.000 1.108 115 T CA -1.694 60.380 62.100 -0.042 0.000 1.004 115 T CB 2.283 71.147 68.868 -0.006 0.000 1.159 115 T HN 0.197 nan 8.240 nan 0.000 0.499 116 P HA 0.106 nan 4.420 nan 0.000 0.220 116 P C 1.632 178.992 177.300 0.100 0.000 1.148 116 P CA 0.893 64.042 63.100 0.082 0.000 0.803 116 P CB -0.269 31.462 31.700 0.051 0.000 0.782 117 G N -1.006 107.838 108.800 0.073 0.000 2.744 117 G HA2 -0.098 3.846 3.960 -0.026 0.000 0.211 117 G HA3 -0.098 3.846 3.960 -0.026 0.000 0.211 117 G C 1.037 175.983 174.900 0.078 0.000 1.143 117 G CA 1.241 46.384 45.100 0.070 0.000 0.788 117 G HN 0.404 nan 8.290 nan 0.000 0.534 118 T N -4.211 110.396 114.554 0.089 0.000 3.058 118 T HA 0.526 4.861 4.350 -0.026 0.000 0.278 118 T C 2.199 176.956 174.700 0.096 0.000 0.974 118 T CA 0.985 63.138 62.100 0.088 0.000 0.893 118 T CB 0.553 69.478 68.868 0.094 0.000 1.138 118 T HN 0.144 nan 8.240 nan 0.000 0.529 119 A N 1.057 123.957 122.820 0.134 0.000 1.902 119 A HA -0.011 4.294 4.320 -0.026 0.000 0.217 119 A C 1.969 179.592 177.584 0.064 0.000 1.181 119 A CA 1.494 53.644 52.037 0.188 0.000 0.623 119 A CB -1.169 18.035 19.000 0.340 0.000 0.818 119 A HN 0.554 nan 8.150 nan 0.000 0.443 120 Y N 0.169 120.310 120.300 -0.265 0.000 2.145 120 Y HA -0.254 4.281 4.550 -0.026 0.000 0.286 120 Y C 2.628 178.394 175.900 -0.223 0.000 1.145 120 Y CA 2.321 60.003 58.100 -0.697 0.000 1.148 120 Y CB -0.463 37.556 38.460 -0.735 0.000 0.981 120 Y HN 0.488 nan 8.280 nan 0.000 0.507 121 Q N -0.528 119.239 119.800 -0.055 0.000 2.077 121 Q HA -0.227 4.097 4.340 -0.026 0.000 0.206 121 Q C 2.343 178.308 176.000 -0.060 0.000 0.989 121 Q CA 2.394 58.178 55.803 -0.032 0.000 0.853 121 Q CB -0.228 28.531 28.738 0.034 0.000 0.907 121 Q HN 0.492 nan 8.270 nan 0.000 0.418 122 S N 0.254 115.958 115.700 0.008 0.000 2.356 122 S HA -0.165 4.290 4.470 -0.026 0.000 0.223 122 S C 1.439 176.118 174.600 0.131 0.000 1.032 122 S CA 1.292 59.533 58.200 0.069 0.000 1.005 122 S CB -0.557 62.722 63.200 0.132 0.000 0.867 122 S HN 0.494 nan 8.310 nan 0.000 0.449 123 F N 2.269 122.213 119.950 -0.010 0.000 2.065 123 F HA -0.199 4.312 4.527 -0.027 0.000 0.298 123 F C 2.452 178.183 175.800 -0.114 0.000 1.112 123 F CA 2.126 60.169 58.000 0.071 0.000 1.212 123 F CB -0.367 38.546 39.000 -0.145 0.000 0.975 123 F HN 0.238 nan 8.300 nan 0.000 0.476 124 E N -0.212 119.827 120.200 -0.268 0.000 2.072 124 E HA -0.313 4.021 4.350 -0.026 0.000 0.191 124 E C 2.306 178.739 176.600 -0.278 0.000 0.985 124 E CA 1.250 57.445 56.400 -0.341 0.000 0.801 124 E CB -0.388 29.123 29.700 -0.315 0.000 0.750 124 E HN 0.682 nan 8.360 nan 0.000 0.452 125 Q N 0.115 119.791 119.800 -0.206 0.000 2.096 125 Q HA -0.164 4.161 4.340 -0.026 0.000 0.204 125 Q C 2.071 177.916 176.000 -0.258 0.000 0.982 125 Q CA 1.933 57.629 55.803 -0.178 0.000 0.850 125 Q CB 0.148 28.816 28.738 -0.116 0.000 0.901 125 Q HN 0.243 nan 8.270 nan 0.000 0.422 126 V N -0.445 119.251 119.914 -0.363 0.000 2.446 126 V HA -0.146 3.958 4.120 -0.026 0.000 0.244 126 V C 2.213 177.944 176.094 -0.605 0.000 1.039 126 V CA 1.056 63.020 62.300 -0.561 0.000 1.045 126 V CB 0.068 31.297 31.823 -0.990 0.000 0.681 126 V HN 0.240 nan 8.190 nan 0.000 0.459 127 V N 0.828 120.378 119.914 -0.607 0.000 2.358 127 V HA -0.216 3.888 4.120 -0.026 0.000 0.246 127 V C 2.349 178.249 176.094 -0.324 0.000 1.047 127 V CA 2.009 63.992 62.300 -0.529 0.000 1.035 127 V CB -0.862 30.492 31.823 -0.782 0.000 0.658 127 V HN 0.540 nan 8.190 nan 0.000 0.452 128 N N 0.149 118.686 118.700 -0.272 0.000 2.084 128 N HA -0.193 4.531 4.740 -0.026 0.000 0.190 128 N C 1.904 177.324 175.510 -0.150 0.000 1.030 128 N CA 1.627 54.593 53.050 -0.141 0.000 0.849 128 N CB -0.367 38.047 38.487 -0.122 0.000 1.012 128 N HN 0.601 nan 8.380 nan 0.000 0.423 129 E N 0.202 120.272 120.200 -0.216 0.000 2.058 129 E HA -0.191 4.143 4.350 -0.026 0.000 0.194 129 E C 1.853 178.292 176.600 -0.269 0.000 0.997 129 E CA 0.847 57.116 56.400 -0.218 0.000 0.801 129 E CB -0.117 29.441 29.700 -0.236 0.000 0.746 129 E HN 0.155 nan 8.360 nan 0.000 0.450 130 L N -0.192 120.789 121.223 -0.404 0.000 2.083 130 L HA -0.114 4.211 4.340 -0.026 0.000 0.209 130 L C 1.418 177.879 176.870 -0.682 0.000 1.083 130 L CA 1.647 56.125 54.840 -0.604 0.000 0.752 130 L CB -0.182 41.374 42.059 -0.838 0.000 0.899 130 L HN 0.098 nan 8.230 nan 0.000 0.433 131 F N -1.399 118.437 119.950 -0.191 0.000 2.653 131 F HA 0.298 4.808 4.527 -0.028 0.000 0.304 131 F C 2.173 177.888 175.800 -0.142 0.000 1.092 131 F CA -0.101 57.795 58.000 -0.174 0.000 1.279 131 F CB -0.467 38.450 39.000 -0.139 0.000 1.044 131 F HN -0.021 nan 8.300 nan 0.000 0.564 132 R N 0.749 121.234 120.500 -0.026 0.000 2.117 132 R HA -0.164 4.160 4.340 -0.026 0.000 0.243 132 R C 0.660 176.941 176.300 -0.032 0.000 1.143 132 R CA 2.047 58.125 56.100 -0.036 0.000 0.968 132 R CB -0.143 30.113 30.300 -0.073 0.000 0.863 132 R HN 0.107 nan 8.270 nan 0.000 0.444 133 D N -0.718 119.655 120.400 -0.046 0.000 2.368 133 D HA 0.222 4.846 4.640 -0.026 0.000 0.218 133 D C 0.242 176.521 176.300 -0.034 0.000 1.112 133 D CA 0.922 54.899 54.000 -0.039 0.000 0.834 133 D CB 1.083 41.854 40.800 -0.048 0.000 0.953 133 D HN 0.490 nan 8.370 nan 0.000 0.505 134 G N -0.500 108.282 108.800 -0.029 0.000 2.371 134 G HA2 -0.011 3.933 3.960 -0.026 0.000 0.663 134 G HA3 -0.011 3.933 3.960 -0.026 0.000 0.663 134 G C -1.331 173.515 174.900 -0.090 0.000 1.311 134 G CA -0.884 44.181 45.100 -0.059 0.000 0.985 134 G HN 0.010 nan 8.290 nan 0.000 0.566 135 V N 1.544 121.271 119.914 -0.312 0.000 2.604 135 V HA 0.838 4.943 4.120 -0.026 0.000 0.305 135 V C -0.090 175.445 176.094 -0.931 0.000 1.043 135 V CA -0.253 61.653 62.300 -0.656 0.000 0.888 135 V CB 1.670 32.733 31.823 -1.268 0.000 0.995 135 V HN 1.454 nan 8.190 nan 0.000 0.429 136 N N 1.345 119.594 118.700 -0.753 0.000 2.732 136 N HA 0.343 5.067 4.740 -0.026 0.000 0.259 136 N C -0.013 175.227 175.510 -0.450 0.000 1.402 136 N CA -1.088 51.585 53.050 -0.628 0.000 0.829 136 N CB 0.743 39.164 38.487 -0.111 0.000 1.495 136 N HN 0.449 nan 8.380 nan 0.000 0.511 137 W N -0.242 121.083 121.300 0.043 0.000 2.321 137 W HA 0.003 4.667 4.660 0.006 0.000 0.306 137 W C 2.273 178.814 176.519 0.038 0.000 1.217 137 W CA 1.310 58.750 57.345 0.158 0.000 1.257 137 W CB -0.399 29.359 29.460 0.498 0.000 1.145 137 W HN 0.811 nan 8.180 nan 0.000 0.509 138 G N 0.239 109.146 108.800 0.178 0.000 2.440 138 G HA2 -0.259 3.686 3.960 -0.026 0.000 0.218 138 G HA3 -0.259 3.686 3.960 -0.026 0.000 0.218 138 G C 1.474 176.315 174.900 -0.099 0.000 1.154 138 G CA 0.977 46.088 45.100 0.019 0.000 0.767 138 G HN 0.207 nan 8.290 nan 0.000 0.552 139 R N -0.279 120.153 120.500 -0.113 0.000 2.092 139 R HA 0.124 4.449 4.340 -0.026 0.000 0.231 139 R C 2.575 178.861 176.300 -0.024 0.000 1.119 139 R CA 0.771 56.740 56.100 -0.218 0.000 0.970 139 R CB -0.304 29.832 30.300 -0.272 0.000 0.864 139 R HN 0.388 nan 8.270 nan 0.000 0.440 140 I N 0.178 120.847 120.570 0.165 0.000 2.226 140 I HA -0.265 3.890 4.170 -0.026 0.000 0.245 140 I C 2.150 178.517 176.117 0.416 0.000 1.100 140 I CA 1.134 62.651 61.300 0.363 0.000 1.374 140 I CB -0.236 37.926 38.000 0.270 0.000 1.057 140 I HN -0.017 nan 8.210 nan 0.000 0.413 141 V N 1.113 121.145 119.914 0.196 0.000 2.295 141 V HA -0.300 3.804 4.120 -0.026 0.000 0.246 141 V C 2.754 178.766 176.094 -0.137 0.000 1.049 141 V CA 2.021 64.368 62.300 0.079 0.000 1.024 141 V CB -1.044 30.809 31.823 0.049 0.000 0.648 141 V HN 0.502 nan 8.190 nan 0.000 0.447 142 A N -0.348 122.165 122.820 -0.512 0.000 1.940 142 A HA -0.265 4.039 4.320 -0.026 0.000 0.219 142 A C 2.106 179.586 177.584 -0.173 0.000 1.176 142 A CA 2.095 53.647 52.037 -0.808 0.000 0.631 142 A CB -0.755 17.686 19.000 -0.930 0.000 0.814 142 A HN 0.563 nan 8.150 nan 0.000 0.446 143 F N -0.269 119.586 119.950 -0.159 0.000 2.095 143 F HA -0.191 4.319 4.527 -0.029 0.000 0.298 143 F C 1.863 177.650 175.800 -0.022 0.000 1.104 143 F CA 1.846 59.829 58.000 -0.028 0.000 1.232 143 F CB -0.511 38.567 39.000 0.129 0.000 0.987 143 F HN 0.212 nan 8.300 nan 0.000 0.475 144 F N 0.184 119.984 119.950 -0.249 0.000 2.171 144 F HA -0.171 4.347 4.527 -0.015 0.000 0.300 144 F C 2.720 178.284 175.800 -0.393 0.000 1.090 144 F CA 1.668 59.289 58.000 -0.631 0.000 1.293 144 F CB -0.996 37.325 39.000 -1.131 0.000 1.013 144 F HN -0.091 nan 8.300 nan 0.000 0.486 145 S N -0.153 115.621 115.700 0.123 0.000 2.368 145 S HA -0.187 4.268 4.470 -0.026 0.000 0.224 145 S C 1.849 176.656 174.600 0.345 0.000 1.029 145 S CA 1.018 59.518 58.200 0.500 0.000 0.988 145 S CB -0.616 62.999 63.200 0.692 0.000 0.838 145 S HN 0.380 nan 8.310 nan 0.000 0.462 146 F N 2.726 122.683 119.950 0.011 0.000 2.095 146 F HA -0.050 4.461 4.527 -0.027 0.000 0.298 146 F C 2.269 178.031 175.800 -0.064 0.000 1.104 146 F CA 1.407 59.346 58.000 -0.101 0.000 1.232 146 F CB -1.198 37.686 39.000 -0.194 0.000 0.987 146 F HN 0.198 nan 8.300 nan 0.000 0.475 147 G N -0.416 108.151 108.800 -0.389 0.000 2.440 147 G HA2 -0.212 3.732 3.960 -0.026 0.000 0.218 147 G HA3 -0.212 3.732 3.960 -0.026 0.000 0.218 147 G C 1.958 176.797 174.900 -0.100 0.000 1.154 147 G CA 0.762 45.640 45.100 -0.370 0.000 0.767 147 G HN 0.684 nan 8.290 nan 0.000 0.552 148 G N 1.165 110.054 108.800 0.148 0.000 2.446 148 G HA2 0.006 3.951 3.960 -0.026 0.000 0.217 148 G HA3 0.006 3.951 3.960 -0.026 0.000 0.217 148 G C 2.080 177.078 174.900 0.165 0.000 1.168 148 G CA 1.625 46.886 45.100 0.267 0.000 0.771 148 G HN 0.658 nan 8.290 nan 0.000 0.551 149 A N 0.311 123.202 122.820 0.118 0.000 1.908 149 A HA 0.024 4.328 4.320 -0.026 0.000 0.218 149 A C 2.390 179.954 177.584 -0.032 0.000 1.181 149 A CA 1.674 53.732 52.037 0.035 0.000 0.627 149 A CB -0.524 18.306 19.000 -0.284 0.000 0.818 149 A HN 0.355 nan 8.150 nan 0.000 0.445 150 L N -0.482 120.636 121.223 -0.175 0.000 2.042 150 L HA -0.213 4.112 4.340 -0.026 0.000 0.210 150 L C 2.631 179.459 176.870 -0.071 0.000 1.076 150 L CA 1.998 56.735 54.840 -0.172 0.000 0.749 150 L CB -0.643 41.197 42.059 -0.366 0.000 0.893 150 L HN 0.528 nan 8.230 nan 0.000 0.432 151 C N -2.430 116.844 119.300 -0.044 0.000 2.462 151 C HA -0.108 4.337 4.460 -0.026 0.000 0.278 151 C C 2.705 177.700 174.990 0.007 0.000 1.253 151 C CA 0.721 59.731 59.018 -0.013 0.000 1.713 151 C CB -0.644 27.129 27.740 0.054 0.000 2.049 151 C HN 0.417 nan 8.230 nan 0.000 0.477 152 V N 0.850 120.813 119.914 0.082 0.000 2.282 152 V HA -0.238 3.867 4.120 -0.026 0.000 0.249 152 V C 2.523 178.674 176.094 0.095 0.000 1.057 152 V CA 2.432 64.821 62.300 0.149 0.000 1.032 152 V CB -0.683 31.272 31.823 0.220 0.000 0.645 152 V HN 0.504 nan 8.190 nan 0.000 0.447 153 E N 0.157 120.399 120.200 0.069 0.000 2.106 153 E HA -0.137 4.198 4.350 -0.026 0.000 0.192 153 E C 2.387 178.984 176.600 -0.005 0.000 0.984 153 E CA 1.532 57.961 56.400 0.047 0.000 0.806 153 E CB -0.343 29.383 29.700 0.044 0.000 0.750 153 E HN 0.573 nan 8.360 nan 0.000 0.458 154 S N -0.738 114.941 115.700 -0.036 0.000 2.368 154 S HA -0.126 4.329 4.470 -0.026 0.000 0.225 154 S C 2.017 176.551 174.600 -0.110 0.000 1.030 154 S CA 1.133 59.293 58.200 -0.068 0.000 0.999 154 S CB -0.240 62.913 63.200 -0.079 0.000 0.844 154 S HN 0.129 nan 8.310 nan 0.000 0.459 155 V N 2.362 122.175 119.914 -0.168 0.000 2.307 155 V HA -0.172 3.933 4.120 -0.026 0.000 0.245 155 V C 2.193 178.157 176.094 -0.217 0.000 1.045 155 V CA 1.619 63.733 62.300 -0.310 0.000 1.024 155 V CB -0.674 30.740 31.823 -0.682 0.000 0.651 155 V HN 0.408 nan 8.190 nan 0.000 0.449 156 D N 0.300 120.646 120.400 -0.090 0.000 2.149 156 D HA -0.174 4.450 4.640 -0.026 0.000 0.194 156 D C 1.814 178.111 176.300 -0.006 0.000 1.001 156 D CA 1.229 55.242 54.000 0.022 0.000 0.849 156 D CB -0.086 40.760 40.800 0.076 0.000 0.939 156 D HN 0.324 nan 8.370 nan 0.000 0.449 157 K N 0.731 121.112 120.400 -0.031 0.000 2.437 157 K HA 0.057 4.362 4.320 -0.026 0.000 0.198 157 K C 0.028 176.599 176.600 -0.049 0.000 1.024 157 K CA -0.106 56.160 56.287 -0.034 0.000 1.148 157 K CB 0.304 32.775 32.500 -0.048 0.000 0.860 157 K HN 0.174 nan 8.250 nan 0.000 0.515 158 E N 0.119 120.279 120.200 -0.066 0.000 2.320 158 E HA -0.199 4.136 4.350 -0.026 0.000 0.234 158 E C -0.565 175.989 176.600 -0.077 0.000 1.183 158 E CA 0.452 56.808 56.400 -0.074 0.000 0.713 158 E CB -1.303 28.368 29.700 -0.049 0.000 1.226 158 E HN 0.273 nan 8.360 nan 0.000 0.382 159 M N 0.174 119.720 119.600 -0.091 0.000 3.036 159 M HA 0.126 4.591 4.480 -0.026 0.000 0.323 159 M C 0.794 177.025 176.300 -0.116 0.000 1.248 159 M CA -0.237 55.011 55.300 -0.086 0.000 0.819 159 M CB 0.712 33.272 32.600 -0.067 0.000 1.361 159 M HN -0.008 nan 8.290 nan 0.000 0.510 160 Q N 0.370 120.086 119.800 -0.139 0.000 2.248 160 Q HA -0.148 4.177 4.340 -0.026 0.000 0.208 160 Q C 2.156 178.049 176.000 -0.178 0.000 0.984 160 Q CA 1.740 57.437 55.803 -0.177 0.000 0.875 160 Q CB -0.556 28.073 28.738 -0.182 0.000 0.910 160 Q HN 0.718 nan 8.270 nan 0.000 0.433 161 V N -2.107 117.719 119.914 -0.146 0.000 2.546 161 V HA -0.235 3.870 4.120 -0.026 0.000 0.254 161 V C 1.760 177.750 176.094 -0.174 0.000 1.076 161 V CA 1.623 63.835 62.300 -0.147 0.000 1.087 161 V CB -0.790 30.972 31.823 -0.103 0.000 0.674 161 V HN 0.347 nan 8.190 nan 0.000 0.470 162 L N -0.418 120.705 121.223 -0.167 0.000 2.291 162 L HA -0.030 4.294 4.340 -0.026 0.000 0.214 162 L C 2.629 179.318 176.870 -0.301 0.000 1.120 162 L CA 0.711 55.422 54.840 -0.215 0.000 0.799 162 L CB -0.535 41.447 42.059 -0.128 0.000 0.925 162 L HN 0.246 nan 8.230 nan 0.000 0.446 163 V N 0.287 120.055 119.914 -0.242 0.000 2.255 163 V HA -0.334 3.771 4.120 -0.026 0.000 0.247 163 V C 2.750 178.700 176.094 -0.241 0.000 1.051 163 V CA 2.326 64.500 62.300 -0.210 0.000 1.018 163 V CB -0.723 30.983 31.823 -0.196 0.000 0.641 163 V HN 0.669 nan 8.190 nan 0.000 0.445 164 S N 0.461 115.972 115.700 -0.316 0.000 2.399 164 S HA -0.215 4.240 4.470 -0.026 0.000 0.231 164 S C 2.017 176.427 174.600 -0.317 0.000 1.022 164 S CA 1.382 59.415 58.200 -0.279 0.000 0.983 164 S CB -0.475 62.551 63.200 -0.290 0.000 0.803 164 S HN 0.621 nan 8.310 nan 0.000 0.480 165 R N 0.650 120.857 120.500 -0.490 0.000 2.073 165 R HA 0.224 4.548 4.340 -0.026 0.000 0.229 165 R C 2.307 177.706 176.300 -1.502 0.000 1.120 165 R CA 1.423 57.002 56.100 -0.868 0.000 0.967 165 R CB -0.595 29.226 30.300 -0.798 0.000 0.862 165 R HN 0.436 nan 8.270 nan 0.000 0.436 166 I N 1.055 120.929 120.570 -1.161 0.000 2.286 166 I HA -0.262 3.893 4.170 -0.026 0.000 0.248 166 I C 2.615 178.474 176.117 -0.431 0.000 1.115 166 I CA 1.256 62.047 61.300 -0.848 0.000 1.392 166 I CB -0.363 37.386 38.000 -0.420 0.000 1.065 166 I HN 0.183 nan 8.210 nan 0.000 0.418 167 A N 0.654 123.332 122.820 -0.236 0.000 1.933 167 A HA -0.160 4.145 4.320 -0.026 0.000 0.218 167 A C 2.538 180.099 177.584 -0.038 0.000 1.175 167 A CA 1.858 53.878 52.037 -0.029 0.000 0.628 167 A CB -0.800 18.324 19.000 0.208 0.000 0.814 167 A HN 0.428 nan 8.150 nan 0.000 0.444 168 A N -1.014 121.717 122.820 -0.147 0.000 1.873 168 A HA -0.109 4.195 4.320 -0.026 0.000 0.215 168 A C 1.985 179.634 177.584 0.109 0.000 1.186 168 A CA 1.433 53.444 52.037 -0.043 0.000 0.616 168 A CB -0.829 18.105 19.000 -0.109 0.000 0.823 168 A HN 0.729 nan 8.150 nan 0.000 0.442 169 W N -0.250 121.014 121.300 -0.060 0.000 2.338 169 W HA -0.112 4.532 4.660 -0.027 0.000 0.304 169 W C 2.387 178.947 176.519 0.068 0.000 1.212 169 W CA 0.953 58.238 57.345 -0.099 0.000 1.264 169 W CB -1.265 27.822 29.460 -0.621 0.000 1.142 169 W HN 0.308 nan 8.180 nan 0.000 0.512 170 M N 0.062 119.815 119.600 0.255 0.000 2.086 170 M HA -0.152 4.313 4.480 -0.026 0.000 0.261 170 M C 2.405 178.965 176.300 0.434 0.000 1.067 170 M CA 2.197 57.756 55.300 0.430 0.000 1.116 170 M CB -0.842 31.811 32.600 0.089 0.000 1.348 170 M HN -0.059 nan 8.290 nan 0.000 0.407 171 A N -0.264 122.714 122.820 0.264 0.000 1.933 171 A HA -0.143 4.162 4.320 -0.026 0.000 0.218 171 A C 2.168 179.886 177.584 0.223 0.000 1.175 171 A CA 2.185 54.354 52.037 0.221 0.000 0.628 171 A CB -1.118 17.975 19.000 0.154 0.000 0.814 171 A HN 0.462 nan 8.150 nan 0.000 0.444 172 T N -1.745 112.964 114.554 0.258 0.000 2.708 172 T HA -0.160 4.175 4.350 -0.026 0.000 0.266 172 T C 1.783 176.619 174.700 0.226 0.000 1.037 172 T CA 1.643 63.877 62.100 0.223 0.000 1.146 172 T CB -0.427 68.605 68.868 0.272 0.000 0.865 172 T HN 0.549 nan 8.240 nan 0.000 0.435 173 Y N 1.224 121.700 120.300 0.293 0.000 2.145 173 Y HA -0.138 4.395 4.550 -0.027 0.000 0.286 173 Y C 2.132 178.062 175.900 0.049 0.000 1.145 173 Y CA 0.975 59.246 58.100 0.285 0.000 1.148 173 Y CB -0.289 38.418 38.460 0.412 0.000 0.981 173 Y HN 0.025 nan 8.280 nan 0.000 0.507 174 L N 0.690 122.004 121.223 0.152 0.000 1.989 174 L HA -0.287 4.037 4.340 -0.026 0.000 0.211 174 L C 2.010 178.855 176.870 -0.042 0.000 1.071 174 L CA 1.780 56.636 54.840 0.027 0.000 0.749 174 L CB -1.680 40.496 42.059 0.195 0.000 0.890 174 L HN 0.353 nan 8.230 nan 0.000 0.431 175 N N -0.042 118.661 118.700 0.005 0.000 2.104 175 N HA -0.168 4.557 4.740 -0.026 0.000 0.190 175 N C 1.494 176.909 175.510 -0.159 0.000 1.024 175 N CA 1.494 54.524 53.050 -0.033 0.000 0.853 175 N CB -0.216 38.275 38.487 0.007 0.000 1.008 175 N HN 0.362 nan 8.380 nan 0.000 0.424 176 D N -0.816 119.398 120.400 -0.310 0.000 2.201 176 D HA 0.001 4.626 4.640 -0.026 0.000 0.209 176 D C 1.582 177.433 176.300 -0.748 0.000 0.961 176 D CA 1.017 54.666 54.000 -0.584 0.000 0.861 176 D CB -0.045 40.207 40.800 -0.914 0.000 0.997 176 D HN 0.424 nan 8.370 nan 0.000 0.486 177 H N -0.802 118.003 119.070 -0.442 0.000 2.695 177 H HA 0.282 4.822 4.556 -0.026 0.000 0.267 177 H C 2.035 177.024 175.328 -0.565 0.000 0.973 177 H CA 0.141 55.819 56.048 -0.617 0.000 1.223 177 H CB 0.706 29.794 29.762 -1.125 0.000 1.442 177 H HN 0.052 nan 8.280 nan 0.000 0.478 178 L N 0.524 121.469 121.223 -0.464 0.000 2.354 178 L HA 0.007 4.331 4.340 -0.026 0.000 0.212 178 L C 2.434 179.214 176.870 -0.151 0.000 1.091 178 L CA 0.374 54.998 54.840 -0.360 0.000 0.828 178 L CB 0.145 41.967 42.059 -0.394 0.000 0.973 178 L HN 0.057 nan 8.230 nan 0.000 0.461 179 E N 1.094 121.225 120.200 -0.115 0.000 2.070 179 E HA -0.192 4.142 4.350 -0.026 0.000 0.197 179 E C -0.605 175.964 176.600 -0.052 0.000 1.004 179 E CA 1.837 58.211 56.400 -0.043 0.000 0.805 179 E CB -1.078 28.601 29.700 -0.035 0.000 0.744 179 E HN 0.244 nan 8.360 nan 0.000 0.451 180 P HA -0.136 nan 4.420 nan 0.000 0.215 180 P C 0.896 178.159 177.300 -0.063 0.000 1.153 180 P CA 1.448 64.511 63.100 -0.061 0.000 0.853 180 P CB -0.282 31.384 31.700 -0.056 0.000 0.788 181 W N 0.157 121.324 121.300 -0.222 0.000 2.381 181 W HA -0.103 4.539 4.660 -0.030 0.000 0.301 181 W C 2.027 178.356 176.519 -0.317 0.000 1.205 181 W CA 1.113 58.298 57.345 -0.266 0.000 1.285 181 W CB -0.729 28.535 29.460 -0.327 0.000 1.133 181 W HN -0.225 nan 8.180 nan 0.000 0.521 182 I N 0.598 121.133 120.570 -0.060 0.000 2.118 182 I HA -0.405 3.749 4.170 -0.026 0.000 0.241 182 I C 2.642 178.599 176.117 -0.267 0.000 1.070 182 I CA 1.458 62.614 61.300 -0.240 0.000 1.327 182 I CB -0.718 37.206 38.000 -0.126 0.000 1.034 182 I HN 0.041 nan 8.210 nan 0.000 0.405 183 Q N 0.122 119.823 119.800 -0.165 0.000 2.124 183 Q HA -0.252 4.073 4.340 -0.026 0.000 0.202 183 Q C 2.057 177.942 176.000 -0.191 0.000 0.977 183 Q CA 1.491 57.220 55.803 -0.123 0.000 0.850 183 Q CB -0.362 28.334 28.738 -0.070 0.000 0.901 183 Q HN 0.468 nan 8.270 nan 0.000 0.429 184 E N 0.872 120.899 120.200 -0.289 0.000 2.204 184 E HA -0.080 4.255 4.350 -0.026 0.000 0.194 184 E C 0.683 177.034 176.600 -0.415 0.000 0.989 184 E CA 0.846 57.055 56.400 -0.319 0.000 0.824 184 E CB 0.028 29.526 29.700 -0.336 0.000 0.756 184 E HN 0.231 nan 8.360 nan 0.000 0.477 185 N N -0.616 117.704 118.700 -0.634 0.000 2.320 185 N HA 0.151 4.876 4.740 -0.026 0.000 0.237 185 N C 0.136 175.522 175.510 -0.206 0.000 1.129 185 N CA 0.612 53.292 53.050 -0.617 0.000 0.854 185 N CB 1.225 38.869 38.487 -1.404 0.000 1.083 185 N HN 0.298 nan 8.380 nan 0.000 0.504 186 G N 0.294 109.021 108.800 -0.122 0.000 2.159 186 G HA2 -0.173 3.772 3.960 -0.026 0.000 0.227 186 G HA3 -0.173 3.772 3.960 -0.026 0.000 0.227 186 G C 0.526 175.470 174.900 0.073 0.000 0.986 186 G CA 0.134 45.236 45.100 0.004 0.000 0.651 186 G HN 0.698 nan 8.290 nan 0.000 0.523 187 G N -1.552 107.291 108.800 0.071 0.000 2.806 187 G HA2 -0.169 3.776 3.960 -0.026 0.000 0.236 187 G HA3 -0.169 3.776 3.960 -0.026 0.000 0.236 187 G C 0.720 175.741 174.900 0.201 0.000 1.387 187 G CA 0.545 45.718 45.100 0.122 0.000 0.884 187 G HN 1.002 nan 8.290 nan 0.000 0.560 188 W N -0.490 120.961 121.300 0.251 0.000 2.425 188 W HA 0.072 4.707 4.660 -0.042 0.000 0.277 188 W C 2.318 178.880 176.519 0.072 0.000 1.231 188 W CA 1.031 58.462 57.345 0.144 0.000 1.248 188 W CB -0.000 29.526 29.460 0.111 0.000 1.117 188 W HN 0.577 nan 8.180 nan 0.000 0.568 189 D N -0.858 119.699 120.400 0.262 0.000 2.178 189 D HA -0.144 4.481 4.640 -0.026 0.000 0.201 189 D C 2.054 178.389 176.300 0.059 0.000 0.980 189 D CA 1.692 55.776 54.000 0.139 0.000 0.842 189 D CB -0.689 40.169 40.800 0.097 0.000 0.948 189 D HN 0.053 nan 8.370 nan 0.000 0.472 190 T N 0.126 114.714 114.554 0.057 0.000 2.857 190 T HA -0.087 4.247 4.350 -0.026 0.000 0.266 190 T C 1.629 176.223 174.700 -0.177 0.000 1.048 190 T CA 0.282 62.380 62.100 -0.004 0.000 1.139 190 T CB -0.335 68.596 68.868 0.104 0.000 0.874 190 T HN 0.127 nan 8.240 nan 0.000 0.455 191 F N 2.108 121.721 119.950 -0.561 0.000 2.095 191 F HA -0.163 4.354 4.527 -0.017 0.000 0.298 191 F C 2.162 177.776 175.800 -0.309 0.000 1.104 191 F CA 0.997 58.478 58.000 -0.865 0.000 1.232 191 F CB -0.628 37.688 39.000 -1.140 0.000 0.987 191 F HN -0.090 nan 8.300 nan 0.000 0.475 192 V N 0.398 120.231 119.914 -0.135 0.000 2.295 192 V HA -0.312 3.792 4.120 -0.026 0.000 0.246 192 V C 2.383 178.339 176.094 -0.229 0.000 1.049 192 V CA 2.278 64.490 62.300 -0.146 0.000 1.024 192 V CB -0.786 31.053 31.823 0.026 0.000 0.648 192 V HN 0.409 nan 8.190 nan 0.000 0.447 193 E N -0.260 119.828 120.200 -0.188 0.000 2.171 193 E HA -0.228 4.106 4.350 -0.026 0.000 0.197 193 E C 2.022 178.440 176.600 -0.302 0.000 0.997 193 E CA 1.427 57.714 56.400 -0.189 0.000 0.810 193 E CB -0.047 29.576 29.700 -0.129 0.000 0.738 193 E HN 0.590 nan 8.360 nan 0.000 0.467 194 L N -1.552 119.366 121.223 -0.509 0.000 2.408 194 L HA 0.032 4.356 4.340 -0.026 0.000 0.215 194 L C 0.948 177.191 176.870 -1.045 0.000 1.081 194 L CA 0.393 54.737 54.840 -0.825 0.000 0.840 194 L CB 0.275 41.642 42.059 -1.154 0.000 1.002 194 L HN 0.149 nan 8.230 nan 0.000 0.468 195 Y N -0.786 119.247 120.300 -0.445 0.000 2.672 195 Y HA 0.366 4.902 4.550 -0.024 0.000 0.252 195 Y C 1.286 176.957 175.900 -0.381 0.000 1.132 195 Y CA -0.767 57.067 58.100 -0.445 0.000 1.228 195 Y CB 0.474 38.544 38.460 -0.650 0.000 1.310 195 Y HN -0.030 nan 8.280 nan 0.000 0.549 196 G N 0.923 109.575 108.800 -0.248 0.000 2.467 196 G HA2 0.335 4.280 3.960 -0.026 0.000 0.257 196 G HA3 0.335 4.280 3.960 -0.026 0.000 0.257 196 G C -0.217 174.642 174.900 -0.069 0.000 1.227 196 G CA -0.037 44.987 45.100 -0.127 0.000 0.835 196 G HN 0.286 nan 8.290 nan 0.000 0.556 197 N N 0.000 118.681 118.700 -0.031 0.000 1.763 197 N HA 0.000 4.724 4.740 -0.026 0.000 0.220 197 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 197 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667