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 2ahy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGDGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 1.293 122.565 121.223 0.083 0.000 2.072 2 L HA 0.174 4.514 4.340 -0.000 0.000 0.205 2 L C 2.377 179.295 176.870 0.080 0.000 1.079 2 L CA 3.088 57.972 54.840 0.073 0.000 0.752 2 L CB -0.524 41.560 42.059 0.042 0.000 0.906 2 L HN 0.547 nan 8.230 nan 0.000 0.436 3 S N -0.389 115.360 115.700 0.081 0.000 2.370 3 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 3 S C 1.790 176.438 174.600 0.081 0.000 1.033 3 S CA 1.726 59.965 58.200 0.065 0.000 1.011 3 S CB -0.741 62.497 63.200 0.064 0.000 0.852 3 S HN 0.565 nan 8.310 nan 0.000 0.457 4 F N 2.081 122.030 119.950 -0.003 0.000 2.069 4 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 4 F C 2.004 177.801 175.800 -0.004 0.000 1.113 4 F CA 1.293 59.291 58.000 -0.003 0.000 1.214 4 F CB -0.597 38.401 39.000 -0.002 0.000 0.978 4 F HN 0.131 nan 8.300 nan 0.000 0.474 5 L N 0.304 121.605 121.223 0.130 0.000 2.042 5 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 5 L C 2.157 178.986 176.870 -0.069 0.000 1.076 5 L CA 1.760 56.615 54.840 0.025 0.000 0.749 5 L CB -0.777 41.339 42.059 0.096 0.000 0.893 5 L HN 0.258 nan 8.230 nan 0.000 0.432 6 L N -1.732 119.467 121.223 -0.039 0.000 2.093 6 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 6 L C 2.281 179.099 176.870 -0.087 0.000 1.085 6 L CA 1.556 56.368 54.840 -0.048 0.000 0.755 6 L CB -1.096 40.951 42.059 -0.021 0.000 0.904 6 L HN 0.256 nan 8.230 nan 0.000 0.435 7 T N 0.266 114.744 114.554 -0.127 0.000 2.812 7 T HA -0.151 4.199 4.350 -0.000 0.000 0.264 7 T C 1.964 176.539 174.700 -0.208 0.000 1.042 7 T CA 0.902 62.910 62.100 -0.152 0.000 1.140 7 T CB -0.184 68.585 68.868 -0.165 0.000 0.870 7 T HN 0.208 nan 8.240 nan 0.000 0.445 8 L N 0.856 121.881 121.223 -0.330 0.000 2.012 8 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 8 L C 2.485 179.255 176.870 -0.167 0.000 1.073 8 L CA 1.772 56.423 54.840 -0.314 0.000 0.748 8 L CB -0.286 41.531 42.059 -0.404 0.000 0.891 8 L HN 0.255 nan 8.230 nan 0.000 0.431 9 K N -0.691 119.632 120.400 -0.128 0.000 2.097 9 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 9 K C 2.170 178.727 176.600 -0.072 0.000 1.049 9 K CA 1.442 57.680 56.287 -0.082 0.000 0.933 9 K CB -0.218 32.246 32.500 -0.060 0.000 0.717 9 K HN 0.293 nan 8.250 nan 0.000 0.442 10 R N 1.037 121.492 120.500 -0.075 0.000 2.075 10 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 10 R C 2.240 178.504 176.300 -0.059 0.000 1.126 10 R CA 1.346 57.411 56.100 -0.060 0.000 0.963 10 R CB -0.042 30.225 30.300 -0.056 0.000 0.858 10 R HN 0.119 nan 8.270 nan 0.000 0.435 11 M N 0.040 119.596 119.600 -0.074 0.000 2.099 11 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 11 M C 2.147 178.416 176.300 -0.053 0.000 1.067 11 M CA 0.997 56.259 55.300 -0.064 0.000 1.124 11 M CB -0.247 32.305 32.600 -0.081 0.000 1.353 11 M HN 0.205 nan 8.290 nan 0.000 0.410 12 L N 0.684 121.869 121.223 -0.064 0.000 2.043 12 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 12 L C 2.401 179.243 176.870 -0.047 0.000 1.075 12 L CA 2.054 56.861 54.840 -0.054 0.000 0.752 12 L CB -0.838 41.182 42.059 -0.065 0.000 0.891 12 L HN 0.302 nan 8.230 nan 0.000 0.432 13 R N -0.644 119.826 120.500 -0.049 0.000 2.080 13 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 13 R C 2.265 178.544 176.300 -0.034 0.000 1.137 13 R CA 1.684 57.758 56.100 -0.043 0.000 0.943 13 R CB -0.578 29.697 30.300 -0.040 0.000 0.846 13 R HN 0.471 nan 8.270 nan 0.000 0.431 14 A N 0.377 123.176 122.820 -0.034 0.000 1.986 14 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 14 A C 2.399 179.965 177.584 -0.031 0.000 1.171 14 A CA 1.757 53.776 52.037 -0.031 0.000 0.640 14 A CB -1.088 17.894 19.000 -0.030 0.000 0.811 14 A HN 0.609 nan 8.150 nan 0.000 0.451 15 C N -0.507 118.783 119.300 -0.016 0.000 2.462 15 C HA 0.002 4.462 4.460 -0.000 0.000 0.278 15 C C 2.606 177.635 174.990 0.065 0.000 1.253 15 C CA 1.149 60.176 59.018 0.015 0.000 1.713 15 C CB -1.478 26.292 27.740 0.050 0.000 2.049 15 C HN 0.595 nan 8.230 nan 0.000 0.477 16 L N 1.012 122.256 121.223 0.034 0.000 2.131 16 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 16 L C 2.768 179.659 176.870 0.035 0.000 1.092 16 L CA 1.593 56.448 54.840 0.024 0.000 0.759 16 L CB -0.838 41.174 42.059 -0.078 0.000 0.903 16 L HN 0.366 nan 8.230 nan 0.000 0.435 17 R N 1.347 121.843 120.500 -0.007 0.000 2.148 17 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 17 R C 2.027 178.299 176.300 -0.046 0.000 1.103 17 R CA 1.562 57.650 56.100 -0.020 0.000 0.983 17 R CB -0.477 29.806 30.300 -0.027 0.000 0.874 17 R HN 0.268 nan 8.270 nan 0.000 0.451 18 A N -0.678 122.079 122.820 -0.105 0.000 2.067 18 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 18 A C 1.633 178.949 177.584 -0.447 0.000 1.156 18 A CA 0.571 52.445 52.037 -0.270 0.000 0.683 18 A CB -0.886 17.880 19.000 -0.389 0.000 0.808 18 A HN 0.553 nan 8.150 nan 0.000 0.455 19 W N 0.861 121.889 121.300 -0.454 0.000 3.096 19 W HA 0.067 4.727 4.660 0.000 0.000 0.241 19 W C 0.774 177.193 176.519 -0.166 0.000 1.316 19 W CA 0.782 57.899 57.345 -0.380 0.000 1.520 19 W CB 0.080 29.364 29.460 -0.293 0.000 1.128 19 W HN 0.416 nan 8.180 nan 0.000 0.707 20 K N -0.780 119.630 120.400 0.018 0.000 2.360 20 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 20 K C 0.453 177.071 176.600 0.030 0.000 1.049 20 K CA -0.101 56.210 56.287 0.040 0.000 1.049 20 K CB 0.239 32.753 32.500 0.024 0.000 0.881 20 K HN -0.194 nan 8.250 nan 0.000 0.542 21 D N 2.000 122.404 120.400 0.007 0.000 2.358 21 D HA -0.014 4.626 4.640 -0.000 0.000 0.258 21 D C 0.725 177.077 176.300 0.087 0.000 1.223 21 D CA 0.244 54.272 54.000 0.045 0.000 0.886 21 D CB 1.009 41.844 40.800 0.058 0.000 1.120 21 D HN -0.170 nan 8.370 nan 0.000 0.482 22 K N 3.295 123.735 120.400 0.065 0.000 2.074 22 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 22 K C 1.545 178.181 176.600 0.060 0.000 1.048 22 K CA 1.288 57.614 56.287 0.065 0.000 0.926 22 K CB 0.075 32.602 32.500 0.044 0.000 0.713 22 K HN 0.637 nan 8.250 nan 0.000 0.444 23 E N -0.699 119.529 120.200 0.047 0.000 2.150 23 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 23 E C 1.883 178.470 176.600 -0.022 0.000 0.985 23 E CA 0.633 57.036 56.400 0.004 0.000 0.814 23 E CB -0.194 29.505 29.700 -0.002 0.000 0.752 23 E HN 0.198 nan 8.360 nan 0.000 0.466 24 F N 2.118 122.012 119.950 -0.093 0.000 2.113 24 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 24 F C 2.300 178.048 175.800 -0.087 0.000 1.103 24 F CA 1.535 59.464 58.000 -0.119 0.000 1.248 24 F CB -0.091 38.831 39.000 -0.130 0.000 0.999 24 F HN -0.104 nan 8.300 nan 0.000 0.475 25 Q N -0.414 119.532 119.800 0.244 0.000 2.077 25 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 25 Q C 2.456 178.551 176.000 0.158 0.000 0.989 25 Q CA 2.298 58.240 55.803 0.231 0.000 0.853 25 Q CB -0.705 28.145 28.738 0.186 0.000 0.907 25 Q HN 0.498 nan 8.270 nan 0.000 0.418 26 V N 0.144 120.083 119.914 0.041 0.000 2.358 26 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 26 V C 1.922 177.951 176.094 -0.108 0.000 1.047 26 V CA 1.509 63.798 62.300 -0.018 0.000 1.035 26 V CB -0.370 31.428 31.823 -0.041 0.000 0.658 26 V HN 0.364 nan 8.190 nan 0.000 0.452 27 L N -0.909 120.154 121.223 -0.265 0.000 2.012 27 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 27 L C 2.476 179.203 176.870 -0.238 0.000 1.073 27 L CA 2.436 56.972 54.840 -0.506 0.000 0.748 27 L CB -0.842 40.465 42.059 -1.255 0.000 0.891 27 L HN 0.511 nan 8.230 nan 0.000 0.431 28 F N 0.309 120.121 119.950 -0.231 0.000 2.095 28 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 28 F C 2.274 178.094 175.800 0.034 0.000 1.104 28 F CA 1.690 59.687 58.000 -0.005 0.000 1.232 28 F CB -0.451 38.577 39.000 0.045 0.000 0.987 28 F HN -0.249 nan 8.300 nan 0.000 0.475 29 V N 0.115 119.983 119.914 -0.077 0.000 2.343 29 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 29 V C 2.434 178.427 176.094 -0.168 0.000 1.051 29 V CA 1.550 63.756 62.300 -0.157 0.000 1.036 29 V CB -0.788 31.039 31.823 0.008 0.000 0.654 29 V HN 0.304 nan 8.190 nan 0.000 0.451 30 L N -0.022 121.124 121.223 -0.127 0.000 2.083 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 30 L C 2.576 179.373 176.870 -0.122 0.000 1.083 30 L CA 2.279 57.051 54.840 -0.113 0.000 0.752 30 L CB -1.299 40.685 42.059 -0.126 0.000 0.899 30 L HN 0.357 nan 8.230 nan 0.000 0.433 31 T N -0.555 113.913 114.554 -0.142 0.000 2.777 31 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 31 T C 1.949 176.563 174.700 -0.144 0.000 1.040 31 T CA 1.071 63.102 62.100 -0.116 0.000 1.141 31 T CB -0.075 68.767 68.868 -0.043 0.000 0.868 31 T HN 0.065 nan 8.240 nan 0.000 0.444 32 I N 1.307 121.719 120.570 -0.264 0.000 2.179 32 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 32 I C 2.391 178.459 176.117 -0.082 0.000 1.088 32 I CA 1.225 62.398 61.300 -0.213 0.000 1.357 32 I CB -1.381 36.416 38.000 -0.337 0.000 1.051 32 I HN 0.273 nan 8.210 nan 0.000 0.409 33 L N 0.135 121.312 121.223 -0.077 0.000 2.042 33 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 33 L C 2.584 179.478 176.870 0.040 0.000 1.076 33 L CA 1.636 56.469 54.840 -0.011 0.000 0.749 33 L CB -1.114 40.935 42.059 -0.016 0.000 0.893 33 L HN 0.253 nan 8.230 nan 0.000 0.432 34 T N 0.149 114.715 114.554 0.020 0.000 2.708 34 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 34 T C 1.882 176.721 174.700 0.232 0.000 1.037 34 T CA 1.111 63.260 62.100 0.080 0.000 1.146 34 T CB -0.168 68.658 68.868 -0.071 0.000 0.865 34 T HN 0.030 nan 8.240 nan 0.000 0.435 35 L N 0.527 121.837 121.223 0.144 0.000 2.083 35 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 35 L C 2.186 179.166 176.870 0.183 0.000 1.083 35 L CA 1.272 56.231 54.840 0.198 0.000 0.752 35 L CB -0.798 41.315 42.059 0.091 0.000 0.899 35 L HN 0.329 nan 8.230 nan 0.000 0.433 36 I N -1.689 118.955 120.570 0.123 0.000 2.233 36 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 36 I C 2.335 178.527 176.117 0.125 0.000 1.093 36 I CA 0.991 62.352 61.300 0.102 0.000 1.380 36 I CB -0.319 37.720 38.000 0.065 0.000 1.067 36 I HN 0.141 nan 8.210 nan 0.000 0.413 37 S N 0.996 116.791 115.700 0.159 0.000 2.359 37 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 37 S C 2.170 176.883 174.600 0.188 0.000 1.035 37 S CA 1.429 59.736 58.200 0.179 0.000 1.018 37 S CB -0.994 62.349 63.200 0.238 0.000 0.876 37 S HN 0.633 nan 8.310 nan 0.000 0.448 38 G N 1.541 110.509 108.800 0.280 0.000 2.446 38 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 38 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 38 G C 1.477 176.486 174.900 0.181 0.000 1.168 38 G CA 1.607 46.802 45.100 0.158 0.000 0.771 38 G HN 0.496 nan 8.290 nan 0.000 0.551 39 T N 1.277 115.943 114.554 0.187 0.000 2.720 39 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 39 T C 2.379 177.122 174.700 0.071 0.000 1.037 39 T CA 1.095 63.286 62.100 0.152 0.000 1.144 39 T CB -0.154 68.782 68.868 0.113 0.000 0.864 39 T HN 0.258 nan 8.240 nan 0.000 0.444 40 I N 0.078 120.668 120.570 0.034 0.000 2.163 40 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 40 I C 2.127 178.163 176.117 -0.134 0.000 1.081 40 I CA 1.344 62.627 61.300 -0.028 0.000 1.353 40 I CB -0.408 37.589 38.000 -0.005 0.000 1.054 40 I HN 0.156 nan 8.210 nan 0.000 0.407 41 F N 1.324 121.043 119.950 -0.384 0.000 2.069 41 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 41 F C 2.382 177.791 175.800 -0.651 0.000 1.113 41 F CA 1.832 59.392 58.000 -0.734 0.000 1.214 41 F CB -0.619 37.450 39.000 -1.553 0.000 0.978 41 F HN -0.025 nan 8.300 nan 0.000 0.474 42 Y N 0.227 120.418 120.300 -0.182 0.000 2.352 42 Y HA -0.207 4.343 4.550 -0.000 0.000 0.292 42 Y C 2.870 178.617 175.900 -0.256 0.000 1.136 42 Y CA 1.053 59.043 58.100 -0.183 0.000 1.227 42 Y CB -0.660 37.807 38.460 0.011 0.000 0.991 42 Y HN 0.224 nan 8.280 nan 0.000 0.545 43 S N -1.404 114.243 115.700 -0.087 0.000 2.362 43 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 43 S C 1.916 176.412 174.600 -0.173 0.000 1.032 43 S CA 1.389 59.525 58.200 -0.107 0.000 0.973 43 S CB -0.923 62.237 63.200 -0.067 0.000 0.849 43 S HN 0.301 nan 8.310 nan 0.000 0.465 44 T N 2.600 117.006 114.554 -0.245 0.000 2.612 44 T HA -0.005 4.345 4.350 -0.000 0.000 0.259 44 T C 1.999 176.497 174.700 -0.336 0.000 1.065 44 T CA 1.727 63.667 62.100 -0.266 0.000 1.167 44 T CB -0.669 68.029 68.868 -0.284 0.000 0.863 44 T HN 0.258 nan 8.240 nan 0.000 0.407 45 V N 1.566 121.109 119.914 -0.618 0.000 2.358 45 V HA -0.064 4.056 4.120 -0.000 0.000 0.246 45 V C 2.350 178.238 176.094 -0.342 0.000 1.047 45 V CA 1.482 63.408 62.300 -0.623 0.000 1.035 45 V CB -0.447 30.535 31.823 -1.401 0.000 0.658 45 V HN 0.425 nan 8.190 nan 0.000 0.452 46 E N -0.195 119.834 120.200 -0.285 0.000 2.479 46 E HA 0.164 4.514 4.350 -0.000 0.000 0.193 46 E C 1.742 178.290 176.600 -0.087 0.000 1.049 46 E CA 0.729 57.088 56.400 -0.067 0.000 0.870 46 E CB 0.272 30.042 29.700 0.117 0.000 0.944 46 E HN 0.642 nan 8.360 nan 0.000 0.492 47 G N 1.971 110.692 108.800 -0.131 0.000 2.225 47 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 47 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 47 G C 0.256 175.080 174.900 -0.126 0.000 1.024 47 G CA 0.326 45.360 45.100 -0.110 0.000 0.784 47 G HN 0.220 nan 8.290 nan 0.000 0.507 48 L N -0.424 120.699 121.223 -0.167 0.000 2.371 48 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 48 L C 1.426 178.216 176.870 -0.133 0.000 1.124 48 L CA -0.991 53.722 54.840 -0.212 0.000 0.816 48 L CB 0.827 42.685 42.059 -0.336 0.000 1.129 48 L HN 0.296 nan 8.230 nan 0.000 0.448 49 R N 3.603 124.032 120.500 -0.119 0.000 2.640 49 R HA -0.028 4.312 4.340 -0.000 0.000 0.270 49 R C -1.614 174.652 176.300 -0.056 0.000 1.024 49 R CA -0.712 55.342 56.100 -0.077 0.000 1.085 49 R CB 0.600 30.858 30.300 -0.071 0.000 0.963 49 R HN 0.305 nan 8.270 nan 0.000 0.426 50 P HA -0.284 nan 4.420 nan 0.000 0.216 50 P C 1.124 178.434 177.300 0.017 0.000 1.167 50 P CA 1.459 64.556 63.100 -0.005 0.000 0.914 50 P CB -0.100 31.599 31.700 -0.001 0.000 0.793 51 I N -0.850 119.728 120.570 0.012 0.000 2.335 51 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 51 I C 1.125 177.274 176.117 0.054 0.000 1.129 51 I CA 1.793 63.115 61.300 0.036 0.000 1.402 51 I CB -0.199 37.811 38.000 0.017 0.000 1.069 51 I HN -0.095 nan 8.210 nan 0.000 0.424 52 D N 0.871 121.270 120.400 -0.002 0.000 2.234 52 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 52 D C 2.114 178.432 176.300 0.030 0.000 0.962 52 D CA 1.146 55.133 54.000 -0.022 0.000 0.855 52 D CB 0.077 40.790 40.800 -0.145 0.000 0.951 52 D HN 0.465 nan 8.370 nan 0.000 0.500 53 A N 0.457 123.296 122.820 0.031 0.000 1.970 53 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 53 A C 2.041 179.732 177.584 0.179 0.000 1.170 53 A CA 0.501 52.599 52.037 0.102 0.000 0.645 53 A CB -0.346 18.718 19.000 0.107 0.000 0.816 53 A HN 0.220 nan 8.150 nan 0.000 0.447 54 L N -1.716 119.596 121.223 0.149 0.000 2.072 54 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 54 L C 2.195 179.148 176.870 0.138 0.000 1.079 54 L CA 2.028 56.954 54.840 0.144 0.000 0.752 54 L CB -0.892 41.238 42.059 0.117 0.000 0.906 54 L HN 0.489 nan 8.230 nan 0.000 0.436 55 Y N -0.759 119.572 120.300 0.053 0.000 2.114 55 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 55 Y C 2.390 178.319 175.900 0.047 0.000 1.143 55 Y CA 2.269 60.396 58.100 0.044 0.000 1.135 55 Y CB -0.629 37.853 38.460 0.036 0.000 0.980 55 Y HN 0.280 nan 8.280 nan 0.000 0.499 56 F N 0.235 120.240 119.950 0.091 0.000 2.171 56 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 56 F C 2.439 178.170 175.800 -0.115 0.000 1.090 56 F CA 1.875 59.847 58.000 -0.046 0.000 1.293 56 F CB -0.765 38.118 39.000 -0.196 0.000 1.013 56 F HN -0.004 nan 8.300 nan 0.000 0.486 57 S N -0.317 115.345 115.700 -0.063 0.000 2.368 57 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 57 S C 2.201 176.842 174.600 0.067 0.000 1.030 57 S CA 1.396 59.632 58.200 0.059 0.000 0.999 57 S CB -0.548 62.794 63.200 0.237 0.000 0.844 57 S HN 0.247 nan 8.310 nan 0.000 0.459 58 V N 1.891 121.769 119.914 -0.060 0.000 2.323 58 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 58 V C 2.480 178.439 176.094 -0.225 0.000 1.041 58 V CA 1.730 63.959 62.300 -0.118 0.000 1.025 58 V CB -0.813 30.920 31.823 -0.150 0.000 0.656 58 V HN 0.571 nan 8.190 nan 0.000 0.451 59 V N -2.292 117.396 119.914 -0.377 0.000 2.626 59 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 59 V C 2.089 177.998 176.094 -0.308 0.000 1.067 59 V CA 2.399 64.487 62.300 -0.354 0.000 1.081 59 V CB -1.229 30.352 31.823 -0.402 0.000 0.686 59 V HN 0.538 nan 8.190 nan 0.000 0.468 60 T N 0.932 115.242 114.554 -0.407 0.000 2.809 60 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 60 T C 1.774 176.363 174.700 -0.184 0.000 1.039 60 T CA 1.734 63.613 62.100 -0.368 0.000 1.141 60 T CB -0.320 68.193 68.868 -0.591 0.000 0.869 60 T HN 0.399 nan 8.240 nan 0.000 0.437 61 L N 1.941 123.099 121.223 -0.108 0.000 2.265 61 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 61 L C 2.340 179.086 176.870 -0.205 0.000 1.117 61 L CA 1.532 56.242 54.840 -0.216 0.000 0.782 61 L CB -0.646 41.263 42.059 -0.249 0.000 0.914 61 L HN 0.409 nan 8.230 nan 0.000 0.441 62 T N -5.836 108.614 114.554 -0.174 0.000 3.086 62 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 62 T C 1.101 175.713 174.700 -0.146 0.000 1.074 62 T CA 0.642 62.648 62.100 -0.156 0.000 0.988 62 T CB -0.449 68.337 68.868 -0.137 0.000 0.988 62 T HN 0.473 nan 8.240 nan 0.000 0.530 63 T N -1.356 113.105 114.554 -0.156 0.000 6.974 63 T HA -0.288 4.062 4.350 -0.000 0.000 0.287 63 T C 1.183 175.820 174.700 -0.104 0.000 2.146 63 T CA 0.892 62.912 62.100 -0.132 0.000 3.451 63 T CB -2.647 66.150 68.868 -0.119 0.000 1.630 63 T HN 0.361 nan 8.240 nan 0.000 1.173 64 V N 1.720 121.567 119.914 -0.112 0.000 2.255 64 V HA 0.344 4.464 4.120 -0.000 0.000 0.247 64 V C 2.296 178.349 176.094 -0.067 0.000 1.051 64 V CA 2.332 64.582 62.300 -0.084 0.000 1.018 64 V CB -1.535 30.227 31.823 -0.102 0.000 0.641 64 V HN 2.084 nan 8.190 nan 0.000 0.445 65 G N 0.090 108.830 108.800 -0.100 0.000 2.712 65 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 65 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 65 G C -0.861 174.059 174.900 0.032 0.000 1.321 65 G CA -0.056 45.011 45.100 -0.054 0.000 0.813 65 G HN 0.440 nan 8.290 nan 0.000 0.599 66 D N 0.449 120.933 120.400 0.141 0.000 2.308 66 D HA 0.516 5.156 4.640 -0.000 0.000 0.242 66 D C 1.350 177.772 176.300 0.203 0.000 1.059 66 D CA 0.278 54.440 54.000 0.270 0.000 0.830 66 D CB 1.215 42.321 40.800 0.509 0.000 1.161 66 D HN 0.801 nan 8.370 nan 0.000 0.494 67 G N 3.216 112.111 108.800 0.158 0.000 2.920 67 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.208 67 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.208 67 G C 0.980 175.936 174.900 0.093 0.000 1.159 67 G CA 0.051 45.212 45.100 0.103 0.000 0.784 67 G HN 0.468 nan 8.290 nan 0.000 0.535 68 N N -0.912 117.865 118.700 0.129 0.000 2.529 68 N HA 0.116 4.856 4.740 -0.000 0.000 0.231 68 N C -0.442 175.143 175.510 0.125 0.000 1.072 68 N CA -0.291 52.821 53.050 0.104 0.000 0.854 68 N CB 0.650 39.193 38.487 0.092 0.000 1.465 68 N HN 0.252 nan 8.380 nan 0.000 0.452 69 F N 1.981 121.943 119.950 0.019 0.000 2.422 69 F HA 0.510 5.037 4.527 0.000 0.000 0.333 69 F C -0.474 175.271 175.800 -0.092 0.000 1.095 69 F CA -0.396 57.557 58.000 -0.078 0.000 1.038 69 F CB 1.233 40.127 39.000 -0.177 0.000 1.156 69 F HN -0.281 nan 8.300 nan 0.000 0.483 70 S N 6.388 121.289 115.700 -1.331 0.000 2.548 70 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 70 S C -2.876 170.845 174.600 -1.464 0.000 1.129 70 S CA -1.248 56.374 58.200 -0.964 0.000 0.931 70 S CB 2.167 65.131 63.200 -0.394 0.000 1.068 70 S HN 0.462 nan 8.310 nan 0.000 0.480 71 P HA 0.016 nan 4.420 nan 0.000 0.264 71 P C -0.155 177.010 177.300 -0.226 0.000 1.183 71 P CA 0.191 63.066 63.100 -0.375 0.000 0.763 71 P CB 0.585 32.338 31.700 0.089 0.000 0.807 72 Q N 0.551 120.306 119.800 -0.075 0.000 2.402 72 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 72 Q C 1.087 177.110 176.000 0.039 0.000 0.919 72 Q CA 0.920 56.708 55.803 -0.025 0.000 0.923 72 Q CB -0.123 28.627 28.738 0.019 0.000 1.048 72 Q HN 0.626 nan 8.270 nan 0.000 0.515 73 T N -2.314 112.295 114.554 0.092 0.000 2.945 73 T HA 0.299 4.649 4.350 -0.000 0.000 0.286 73 T C 0.326 175.131 174.700 0.175 0.000 1.025 73 T CA -0.662 61.515 62.100 0.128 0.000 1.039 73 T CB 1.530 70.491 68.868 0.154 0.000 1.068 73 T HN -0.257 nan 8.240 nan 0.000 0.497 74 D N 0.032 120.536 120.400 0.174 0.000 2.218 74 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 74 D C 1.259 177.745 176.300 0.311 0.000 0.976 74 D CA 0.968 55.082 54.000 0.189 0.000 0.853 74 D CB -0.246 40.636 40.800 0.136 0.000 0.939 74 D HN 0.658 nan 8.370 nan 0.000 0.481 75 F N 0.544 120.588 119.950 0.157 0.000 2.163 75 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 75 F C 2.267 178.301 175.800 0.390 0.000 1.094 75 F CA 0.856 58.996 58.000 0.234 0.000 1.290 75 F CB 0.132 39.250 39.000 0.196 0.000 1.017 75 F HN 0.017 nan 8.300 nan 0.000 0.483 76 G N 0.550 109.601 108.800 0.418 0.000 2.402 76 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 76 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 76 G C 1.551 176.671 174.900 0.367 0.000 1.162 76 G CA 0.669 46.033 45.100 0.441 0.000 0.777 76 G HN 0.271 nan 8.290 nan 0.000 0.539 77 K N -0.093 120.475 120.400 0.280 0.000 2.032 77 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 77 K C 2.391 179.115 176.600 0.208 0.000 1.048 77 K CA 1.012 57.430 56.287 0.218 0.000 0.927 77 K CB -0.194 32.399 32.500 0.155 0.000 0.712 77 K HN 0.178 nan 8.250 nan 0.000 0.441 78 I N 0.581 121.290 120.570 0.232 0.000 2.179 78 I HA -0.244 3.925 4.170 -0.000 0.000 0.242 78 I C 2.274 178.480 176.117 0.148 0.000 1.088 78 I CA 1.334 62.755 61.300 0.202 0.000 1.357 78 I CB -0.925 37.227 38.000 0.254 0.000 1.051 78 I HN 0.083 nan 8.210 nan 0.000 0.409 79 F N 2.152 122.061 119.950 -0.068 0.000 2.126 79 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 79 F C 2.574 178.268 175.800 -0.177 0.000 1.096 79 F CA 2.119 59.903 58.000 -0.360 0.000 1.255 79 F CB -0.489 37.736 39.000 -1.291 0.000 0.997 79 F HN 0.004 nan 8.300 nan 0.000 0.479 80 T N 1.809 116.456 114.554 0.155 0.000 2.788 80 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 80 T C 2.068 176.804 174.700 0.060 0.000 1.044 80 T CA 1.490 63.730 62.100 0.234 0.000 1.139 80 T CB -0.317 68.801 68.868 0.416 0.000 0.867 80 T HN 0.150 nan 8.240 nan 0.000 0.454 81 I N 1.364 121.963 120.570 0.048 0.000 2.127 81 I HA -0.130 4.040 4.170 -0.000 0.000 0.241 81 I C 2.397 178.524 176.117 0.017 0.000 1.075 81 I CA 1.495 62.810 61.300 0.024 0.000 1.334 81 I CB -1.396 36.686 38.000 0.136 0.000 1.040 81 I HN 0.283 nan 8.210 nan 0.000 0.405 82 L N -0.947 120.289 121.223 0.020 0.000 2.083 82 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 82 L C 2.723 179.523 176.870 -0.117 0.000 1.083 82 L CA 1.383 56.232 54.840 0.015 0.000 0.752 82 L CB -0.910 41.089 42.059 -0.099 0.000 0.899 82 L HN 0.166 nan 8.230 nan 0.000 0.433 83 Y N 0.918 120.947 120.300 -0.451 0.000 2.128 83 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 83 Y C 2.530 178.273 175.900 -0.262 0.000 1.154 83 Y CA 1.728 59.564 58.100 -0.441 0.000 1.149 83 Y CB -0.037 38.141 38.460 -0.470 0.000 0.976 83 Y HN 0.002 nan 8.280 nan 0.000 0.505 84 I N -0.964 119.482 120.570 -0.207 0.000 2.208 84 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 84 I C 1.834 177.698 176.117 -0.422 0.000 1.097 84 I CA 1.399 62.480 61.300 -0.364 0.000 1.363 84 I CB -0.514 37.218 38.000 -0.448 0.000 1.051 84 I HN 0.173 nan 8.210 nan 0.000 0.413 85 F N 0.268 120.129 119.950 -0.149 0.000 2.293 85 F HA -0.160 4.367 4.527 0.000 0.000 0.300 85 F C 2.319 178.014 175.800 -0.175 0.000 1.086 85 F CA 0.836 58.754 58.000 -0.136 0.000 1.375 85 F CB -0.520 38.427 39.000 -0.088 0.000 1.045 85 F HN -0.025 nan 8.300 nan 0.000 0.516 86 I N 0.073 120.593 120.570 -0.083 0.000 2.179 86 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 86 I C 2.792 178.781 176.117 -0.215 0.000 1.088 86 I CA 1.669 62.875 61.300 -0.157 0.000 1.357 86 I CB -1.965 35.883 38.000 -0.252 0.000 1.051 86 I HN 0.165 nan 8.210 nan 0.000 0.409 87 G N 1.037 109.644 108.800 -0.322 0.000 2.440 87 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 87 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 87 G C 1.820 176.559 174.900 -0.268 0.000 1.154 87 G CA 0.636 45.551 45.100 -0.308 0.000 0.767 87 G HN 0.375 nan 8.290 nan 0.000 0.552 88 I N 1.131 121.530 120.570 -0.284 0.000 2.315 88 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 88 I C 3.051 178.898 176.117 -0.451 0.000 1.117 88 I CA 0.800 61.839 61.300 -0.434 0.000 1.404 88 I CB -0.403 37.405 38.000 -0.320 0.000 1.071 88 I HN 0.246 nan 8.210 nan 0.000 0.419 89 G N 1.259 109.961 108.800 -0.164 0.000 2.418 89 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 89 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 89 G C 1.713 176.575 174.900 -0.062 0.000 1.158 89 G CA 0.483 45.562 45.100 -0.034 0.000 0.771 89 G HN 0.253 nan 8.290 nan 0.000 0.545 90 L N -0.001 121.156 121.223 -0.110 0.000 2.046 90 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 90 L C 2.871 179.771 176.870 0.050 0.000 1.077 90 L CA 0.663 55.455 54.840 -0.081 0.000 0.747 90 L CB -0.497 41.530 42.059 -0.053 0.000 0.896 90 L HN 0.186 nan 8.230 nan 0.000 0.432 91 V N -0.564 119.338 119.914 -0.020 0.000 2.427 91 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 91 V C 2.382 178.543 176.094 0.111 0.000 1.051 91 V CA 1.660 63.980 62.300 0.032 0.000 1.048 91 V CB -0.301 31.411 31.823 -0.186 0.000 0.666 91 V HN 0.222 nan 8.190 nan 0.000 0.456 92 F N 1.645 121.629 119.950 0.057 0.000 2.186 92 F HA 0.098 4.625 4.527 0.000 0.000 0.299 92 F C 2.462 178.294 175.800 0.053 0.000 1.090 92 F CA 0.973 59.001 58.000 0.047 0.000 1.307 92 F CB -1.611 37.395 39.000 0.010 0.000 1.019 92 F HN 0.266 nan 8.300 nan 0.000 0.489 93 G N -0.367 108.533 108.800 0.167 0.000 2.459 93 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 93 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 93 G C 1.673 176.573 174.900 0.000 0.000 1.183 93 G CA 0.772 45.879 45.100 0.011 0.000 0.776 93 G HN 0.244 nan 8.290 nan 0.000 0.552 94 F N 0.840 120.779 119.950 -0.019 0.000 2.126 94 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 94 F C 2.671 178.489 175.800 0.029 0.000 1.096 94 F CA 0.928 58.893 58.000 -0.058 0.000 1.255 94 F CB -0.303 38.627 39.000 -0.117 0.000 0.997 94 F HN 0.061 nan 8.300 nan 0.000 0.479 95 I N -1.032 119.705 120.570 0.278 0.000 2.226 95 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 95 I C 2.485 178.706 176.117 0.174 0.000 1.100 95 I CA 1.591 63.017 61.300 0.211 0.000 1.374 95 I CB -0.550 37.594 38.000 0.241 0.000 1.057 95 I HN 0.170 nan 8.210 nan 0.000 0.413 96 H N 1.477 120.604 119.070 0.095 0.000 2.321 96 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 96 H C 2.235 177.587 175.328 0.040 0.000 1.087 96 H CA 1.731 57.805 56.048 0.043 0.000 1.319 96 H CB 0.044 29.816 29.762 0.017 0.000 1.379 96 H HN -0.077 nan 8.280 nan 0.000 0.501 97 K N 0.698 121.074 120.400 -0.040 0.000 1.991 97 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 97 K C 2.475 179.053 176.600 -0.037 0.000 1.049 97 K CA 1.630 57.872 56.287 -0.075 0.000 0.932 97 K CB -0.765 31.755 32.500 0.034 0.000 0.717 97 K HN 0.407 nan 8.250 nan 0.000 0.441 98 L N 0.342 121.598 121.223 0.055 0.000 2.129 98 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 98 L C 2.519 179.390 176.870 0.001 0.000 1.087 98 L CA 1.301 56.174 54.840 0.055 0.000 0.757 98 L CB -0.559 41.553 42.059 0.089 0.000 0.896 98 L HN 0.173 nan 8.230 nan 0.000 0.434 99 A N -0.320 122.481 122.820 -0.032 0.000 1.873 99 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 99 A C 2.324 179.853 177.584 -0.092 0.000 1.186 99 A CA 1.531 53.539 52.037 -0.049 0.000 0.616 99 A CB -0.689 18.290 19.000 -0.035 0.000 0.823 99 A HN 0.171 nan 8.150 nan 0.000 0.442 100 V N 0.908 120.710 119.914 -0.187 0.000 2.358 100 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 100 V C 2.068 178.113 176.094 -0.082 0.000 1.047 100 V CA 2.217 64.418 62.300 -0.165 0.000 1.035 100 V CB -1.144 30.529 31.823 -0.251 0.000 0.658 100 V HN 0.560 nan 8.190 nan 0.000 0.452 101 N N -0.107 118.556 118.700 -0.062 0.000 2.443 101 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 101 N C 1.375 176.873 175.510 -0.020 0.000 1.037 101 N CA 0.833 53.867 53.050 -0.028 0.000 0.896 101 N CB -0.189 38.294 38.487 -0.006 0.000 0.959 101 N HN 0.369 nan 8.380 nan 0.000 0.442 102 V N 0.085 119.986 119.914 -0.022 0.000 2.725 102 V HA -0.028 4.092 4.120 -0.000 0.000 0.247 102 V C 2.006 178.091 176.094 -0.014 0.000 1.058 102 V CA 1.087 63.380 62.300 -0.013 0.000 1.080 102 V CB -0.084 31.734 31.823 -0.008 0.000 0.713 102 V HN 0.290 nan 8.190 nan 0.000 0.465 103 Q N -0.434 119.353 119.800 -0.020 0.000 2.134 103 Q HA 0.202 4.542 4.340 -0.000 0.000 0.195 103 Q C 1.239 177.231 176.000 -0.014 0.000 0.958 103 Q CA 0.148 55.941 55.803 -0.016 0.000 0.840 103 Q CB 0.005 28.733 28.738 -0.018 0.000 0.918 103 Q HN 0.444 nan 8.270 nan 0.000 0.467 104 L N 0.000 121.213 121.223 -0.017 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 104 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 104 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502