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 2q69_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGNGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQ 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 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 L N 0.926 122.192 121.223 0.072 0.000 2.079 2 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 2 L C 2.435 179.350 176.870 0.075 0.000 1.081 2 L CA 2.647 57.526 54.840 0.065 0.000 0.752 2 L CB 0.061 42.143 42.059 0.039 0.000 0.896 2 L HN 1.025 nan 8.230 nan 0.000 0.433 3 S N -0.285 115.465 115.700 0.082 0.000 2.353 3 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 3 S C 1.680 176.335 174.600 0.092 0.000 1.035 3 S CA 1.807 60.051 58.200 0.074 0.000 1.025 3 S CB -0.507 62.740 63.200 0.078 0.000 0.902 3 S HN 0.477 nan 8.310 nan 0.000 0.440 4 F N 1.815 121.765 119.950 0.000 0.000 2.095 4 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 4 F C 2.004 177.805 175.800 0.001 0.000 1.104 4 F CA 1.222 59.222 58.000 0.001 0.000 1.232 4 F CB -0.515 38.486 39.000 0.001 0.000 0.987 4 F HN 0.134 nan 8.300 nan 0.000 0.475 5 L N 0.267 121.587 121.223 0.161 0.000 2.012 5 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 5 L C 2.230 179.078 176.870 -0.036 0.000 1.073 5 L CA 1.812 56.688 54.840 0.060 0.000 0.748 5 L CB -0.927 41.189 42.059 0.094 0.000 0.891 5 L HN 0.228 nan 8.230 nan 0.000 0.431 6 L N -1.448 119.764 121.223 -0.018 0.000 2.046 6 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 6 L C 2.322 179.150 176.870 -0.072 0.000 1.077 6 L CA 1.800 56.620 54.840 -0.033 0.000 0.747 6 L CB -1.029 41.022 42.059 -0.013 0.000 0.896 6 L HN 0.302 nan 8.230 nan 0.000 0.432 7 T N 0.138 114.627 114.554 -0.109 0.000 2.746 7 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 7 T C 1.814 176.398 174.700 -0.192 0.000 1.039 7 T CA 1.338 63.351 62.100 -0.146 0.000 1.142 7 T CB -0.275 68.485 68.868 -0.180 0.000 0.866 7 T HN 0.126 nan 8.240 nan 0.000 0.444 8 L N 1.248 122.300 121.223 -0.284 0.000 2.017 8 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 8 L C 2.205 178.999 176.870 -0.127 0.000 1.073 8 L CA 1.814 56.502 54.840 -0.254 0.000 0.745 8 L CB -0.504 41.370 42.059 -0.309 0.000 0.894 8 L HN 0.070 nan 8.230 nan 0.000 0.432 9 K N -0.868 119.476 120.400 -0.093 0.000 2.097 9 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 9 K C 2.305 178.877 176.600 -0.048 0.000 1.049 9 K CA 1.480 57.736 56.287 -0.053 0.000 0.933 9 K CB -0.198 32.280 32.500 -0.036 0.000 0.717 9 K HN 0.320 nan 8.250 nan 0.000 0.442 10 R N 0.898 121.363 120.500 -0.058 0.000 2.066 10 R HA -0.069 4.270 4.340 -0.000 0.000 0.232 10 R C 2.254 178.525 176.300 -0.048 0.000 1.131 10 R CA 1.430 57.501 56.100 -0.048 0.000 0.955 10 R CB -0.085 30.184 30.300 -0.052 0.000 0.851 10 R HN 0.114 nan 8.270 nan 0.000 0.432 11 M N 0.249 119.811 119.600 -0.064 0.000 2.117 11 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 11 M C 2.012 178.291 176.300 -0.035 0.000 1.065 11 M CA 1.314 56.580 55.300 -0.057 0.000 1.114 11 M CB -0.179 32.375 32.600 -0.077 0.000 1.361 11 M HN 0.133 nan 8.290 nan 0.000 0.408 12 L N -0.056 121.149 121.223 -0.030 0.000 2.083 12 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 12 L C 2.456 179.331 176.870 0.009 0.000 1.083 12 L CA 1.798 56.638 54.840 -0.000 0.000 0.752 12 L CB -0.834 41.220 42.059 -0.009 0.000 0.899 12 L HN 0.213 nan 8.230 nan 0.000 0.433 13 R N -0.927 119.567 120.500 -0.010 0.000 2.081 13 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 13 R C 2.215 178.509 176.300 -0.010 0.000 1.131 13 R CA 1.343 57.438 56.100 -0.008 0.000 0.960 13 R CB -0.596 29.694 30.300 -0.016 0.000 0.856 13 R HN 0.374 nan 8.270 nan 0.000 0.436 14 A N 0.338 123.144 122.820 -0.024 0.000 2.019 14 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 14 A C 2.371 179.920 177.584 -0.058 0.000 1.164 14 A CA 1.372 53.384 52.037 -0.041 0.000 0.644 14 A CB -0.793 18.179 19.000 -0.047 0.000 0.805 14 A HN 0.515 nan 8.150 nan 0.000 0.449 15 C N -0.574 118.709 119.300 -0.028 0.000 2.476 15 C HA 0.057 4.517 4.460 -0.000 0.000 0.278 15 C C 2.597 177.628 174.990 0.067 0.000 1.274 15 C CA 0.995 59.996 59.018 -0.029 0.000 1.713 15 C CB -1.405 26.383 27.740 0.080 0.000 2.039 15 C HN 0.605 nan 8.230 nan 0.000 0.484 16 L N 0.543 121.861 121.223 0.158 0.000 2.131 16 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 16 L C 2.827 179.755 176.870 0.097 0.000 1.092 16 L CA 1.576 56.541 54.840 0.209 0.000 0.759 16 L CB -0.904 41.202 42.059 0.078 0.000 0.903 16 L HN 0.402 nan 8.230 nan 0.000 0.435 17 R N 0.554 121.058 120.500 0.007 0.000 2.152 17 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 17 R C 2.296 178.537 176.300 -0.098 0.000 1.117 17 R CA 1.220 57.301 56.100 -0.032 0.000 0.981 17 R CB -0.096 30.179 30.300 -0.042 0.000 0.870 17 R HN 0.356 nan 8.270 nan 0.000 0.451 18 A N 0.213 122.895 122.820 -0.229 0.000 1.897 18 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 18 A C 1.526 178.725 177.584 -0.642 0.000 1.181 18 A CA 0.661 52.387 52.037 -0.519 0.000 0.620 18 A CB -0.769 17.720 19.000 -0.850 0.000 0.821 18 A HN 0.515 nan 8.150 nan 0.000 0.443 19 W N 0.382 121.373 121.300 -0.513 0.000 2.982 19 W HA 0.046 4.705 4.660 -0.000 0.000 0.239 19 W C 1.662 178.137 176.519 -0.074 0.000 1.303 19 W CA 1.122 58.305 57.345 -0.270 0.000 1.448 19 W CB -0.073 29.273 29.460 -0.190 0.000 1.133 19 W HN 0.446 nan 8.180 nan 0.000 0.698 20 K N 0.108 120.555 120.400 0.078 0.000 2.391 20 K HA -0.029 4.291 4.320 -0.000 0.000 0.197 20 K C -0.078 176.568 176.600 0.076 0.000 1.087 20 K CA -0.074 56.263 56.287 0.083 0.000 1.012 20 K CB 0.209 32.735 32.500 0.044 0.000 0.925 20 K HN -0.200 nan 8.250 nan 0.000 0.547 21 D N 1.109 121.544 120.400 0.059 0.000 2.390 21 D HA 0.007 4.647 4.640 -0.000 0.000 0.249 21 D C 0.710 177.098 176.300 0.147 0.000 1.144 21 D CA 0.294 54.344 54.000 0.083 0.000 0.880 21 D CB 1.182 42.023 40.800 0.069 0.000 1.182 21 D HN -0.038 nan 8.370 nan 0.000 0.451 22 K N 2.277 122.739 120.400 0.103 0.000 2.057 22 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 22 K C 1.571 178.224 176.600 0.089 0.000 1.049 22 K CA 1.197 57.542 56.287 0.096 0.000 0.931 22 K CB 0.063 32.599 32.500 0.060 0.000 0.714 22 K HN 0.571 nan 8.250 nan 0.000 0.440 23 E N 0.027 120.269 120.200 0.070 0.000 2.110 23 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 23 E C 1.770 178.377 176.600 0.012 0.000 0.988 23 E CA 0.914 57.326 56.400 0.021 0.000 0.804 23 E CB -0.112 29.592 29.700 0.008 0.000 0.745 23 E HN 0.238 nan 8.360 nan 0.000 0.458 24 F N 1.907 121.836 119.950 -0.036 0.000 2.186 24 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 24 F C 2.114 177.951 175.800 0.061 0.000 1.090 24 F CA 1.345 59.330 58.000 -0.025 0.000 1.307 24 F CB 0.083 39.070 39.000 -0.023 0.000 1.019 24 F HN -0.089 nan 8.300 nan 0.000 0.489 25 Q N -0.357 119.601 119.800 0.262 0.000 2.119 25 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 25 Q C 2.361 178.445 176.000 0.139 0.000 0.972 25 Q CA 1.736 57.697 55.803 0.264 0.000 0.847 25 Q CB -0.437 28.450 28.738 0.248 0.000 0.903 25 Q HN 0.345 nan 8.270 nan 0.000 0.433 26 V N 1.333 121.268 119.914 0.035 0.000 2.261 26 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 26 V C 2.253 178.280 176.094 -0.112 0.000 1.047 26 V CA 1.632 63.916 62.300 -0.026 0.000 1.015 26 V CB -0.557 31.234 31.823 -0.054 0.000 0.642 26 V HN 0.342 nan 8.190 nan 0.000 0.446 27 L N -1.189 119.875 121.223 -0.265 0.000 2.043 27 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 27 L C 2.384 179.103 176.870 -0.252 0.000 1.075 27 L CA 2.079 56.627 54.840 -0.488 0.000 0.752 27 L CB -0.675 40.686 42.059 -1.163 0.000 0.891 27 L HN 0.379 nan 8.230 nan 0.000 0.432 28 F N 0.118 119.908 119.950 -0.266 0.000 2.102 28 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 28 F C 2.288 178.100 175.800 0.019 0.000 1.105 28 F CA 1.585 59.566 58.000 -0.033 0.000 1.239 28 F CB -0.364 38.641 39.000 0.009 0.000 0.991 28 F HN -0.266 nan 8.300 nan 0.000 0.474 29 V N 0.861 120.763 119.914 -0.020 0.000 2.295 29 V HA -0.320 3.799 4.120 -0.000 0.000 0.246 29 V C 2.556 178.563 176.094 -0.144 0.000 1.049 29 V CA 2.010 64.257 62.300 -0.089 0.000 1.024 29 V CB -0.772 31.075 31.823 0.041 0.000 0.648 29 V HN 0.390 nan 8.190 nan 0.000 0.447 30 L N 0.473 121.624 121.223 -0.119 0.000 2.079 30 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 30 L C 2.800 179.590 176.870 -0.133 0.000 1.081 30 L CA 2.215 56.986 54.840 -0.116 0.000 0.752 30 L CB -0.972 41.011 42.059 -0.126 0.000 0.896 30 L HN 0.631 nan 8.230 nan 0.000 0.433 31 T N -2.245 112.211 114.554 -0.165 0.000 2.857 31 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 31 T C 1.882 176.476 174.700 -0.177 0.000 1.048 31 T CA 0.519 62.530 62.100 -0.149 0.000 1.139 31 T CB -0.132 68.690 68.868 -0.077 0.000 0.874 31 T HN 0.033 nan 8.240 nan 0.000 0.455 32 I N 0.898 121.290 120.570 -0.296 0.000 2.226 32 I HA -0.013 4.157 4.170 -0.000 0.000 0.245 32 I C 2.424 178.482 176.117 -0.099 0.000 1.100 32 I CA 0.816 61.972 61.300 -0.241 0.000 1.374 32 I CB -1.307 36.486 38.000 -0.344 0.000 1.057 32 I HN 0.277 nan 8.210 nan 0.000 0.413 33 L N 0.511 121.681 121.223 -0.088 0.000 2.017 33 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 33 L C 2.599 179.482 176.870 0.022 0.000 1.073 33 L CA 1.911 56.737 54.840 -0.024 0.000 0.745 33 L CB -1.224 40.819 42.059 -0.026 0.000 0.894 33 L HN 0.192 nan 8.230 nan 0.000 0.432 34 T N -0.750 113.805 114.554 0.002 0.000 2.788 34 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 34 T C 1.840 176.658 174.700 0.196 0.000 1.044 34 T CA 0.961 63.097 62.100 0.059 0.000 1.139 34 T CB -0.225 68.591 68.868 -0.086 0.000 0.867 34 T HN 0.030 nan 8.240 nan 0.000 0.454 35 L N 0.676 121.969 121.223 0.116 0.000 2.046 35 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 35 L C 2.217 179.190 176.870 0.173 0.000 1.077 35 L CA 1.304 56.251 54.840 0.178 0.000 0.747 35 L CB -0.821 41.278 42.059 0.068 0.000 0.896 35 L HN 0.318 nan 8.230 nan 0.000 0.432 36 I N -1.563 119.071 120.570 0.108 0.000 2.202 36 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 36 I C 2.361 178.545 176.117 0.111 0.000 1.091 36 I CA 1.139 62.493 61.300 0.091 0.000 1.368 36 I CB -0.387 37.647 38.000 0.056 0.000 1.058 36 I HN 0.161 nan 8.210 nan 0.000 0.410 37 S N 0.987 116.769 115.700 0.136 0.000 2.370 37 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 37 S C 2.153 176.844 174.600 0.151 0.000 1.033 37 S CA 1.473 59.763 58.200 0.151 0.000 1.011 37 S CB -0.961 62.358 63.200 0.199 0.000 0.852 37 S HN 0.650 nan 8.310 nan 0.000 0.457 38 G N 1.455 110.393 108.800 0.231 0.000 2.446 38 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 38 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 38 G C 1.471 176.441 174.900 0.117 0.000 1.168 38 G CA 1.555 46.704 45.100 0.082 0.000 0.771 38 G HN 0.502 nan 8.290 nan 0.000 0.551 39 T N 1.422 116.079 114.554 0.170 0.000 2.684 39 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 39 T C 2.355 177.096 174.700 0.068 0.000 1.036 39 T CA 1.210 63.401 62.100 0.152 0.000 1.148 39 T CB -0.161 68.776 68.868 0.115 0.000 0.863 39 T HN 0.128 nan 8.240 nan 0.000 0.436 40 I N 0.670 121.258 120.570 0.030 0.000 2.099 40 I HA -0.082 4.088 4.170 -0.000 0.000 0.239 40 I C 1.944 177.992 176.117 -0.116 0.000 1.066 40 I CA 1.101 62.387 61.300 -0.024 0.000 1.324 40 I CB -0.739 37.258 38.000 -0.004 0.000 1.037 40 I HN 0.158 nan 8.210 nan 0.000 0.401 41 F N 0.560 120.292 119.950 -0.364 0.000 2.043 41 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 41 F C 2.424 177.877 175.800 -0.578 0.000 1.121 41 F CA 1.901 59.498 58.000 -0.673 0.000 1.199 41 F CB -0.713 37.443 39.000 -1.408 0.000 0.968 41 F HN 0.083 nan 8.300 nan 0.000 0.478 42 Y N -0.628 119.610 120.300 -0.104 0.000 2.421 42 Y HA -0.178 4.372 4.550 -0.000 0.000 0.292 42 Y C 2.665 178.442 175.900 -0.206 0.000 1.136 42 Y CA 0.931 58.958 58.100 -0.121 0.000 1.255 42 Y CB -0.593 37.890 38.460 0.039 0.000 0.991 42 Y HN 0.045 nan 8.280 nan 0.000 0.552 43 S N -0.673 114.990 115.700 -0.061 0.000 2.357 43 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 43 S C 2.028 176.544 174.600 -0.140 0.000 1.031 43 S CA 1.683 59.834 58.200 -0.081 0.000 0.982 43 S CB -0.400 62.768 63.200 -0.055 0.000 0.853 43 S HN 0.423 nan 8.310 nan 0.000 0.458 44 T N 2.135 116.561 114.554 -0.214 0.000 2.590 44 T HA -0.030 4.320 4.350 -0.000 0.000 0.257 44 T C 1.971 176.504 174.700 -0.277 0.000 1.080 44 T CA 1.407 63.370 62.100 -0.229 0.000 1.180 44 T CB -0.616 68.101 68.868 -0.251 0.000 0.865 44 T HN 0.151 nan 8.240 nan 0.000 0.403 45 V N 1.663 121.270 119.914 -0.511 0.000 2.594 45 V HA -0.074 4.045 4.120 -0.000 0.000 0.253 45 V C 2.234 178.179 176.094 -0.248 0.000 1.069 45 V CA 1.517 63.533 62.300 -0.473 0.000 1.082 45 V CB -0.494 30.709 31.823 -1.033 0.000 0.680 45 V HN 0.455 nan 8.190 nan 0.000 0.469 46 E N -0.681 119.402 120.200 -0.194 0.000 2.498 46 E HA 0.216 4.566 4.350 -0.000 0.000 0.203 46 E C 1.680 178.265 176.600 -0.025 0.000 1.013 46 E CA 0.717 57.115 56.400 -0.003 0.000 0.927 46 E CB 0.728 30.537 29.700 0.181 0.000 1.012 46 E HN 0.574 nan 8.360 nan 0.000 0.482 47 G N 1.992 110.746 108.800 -0.077 0.000 2.198 47 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 47 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 47 G C 0.030 174.879 174.900 -0.085 0.000 1.025 47 G CA 0.266 45.325 45.100 -0.069 0.000 0.769 47 G HN 0.096 nan 8.290 nan 0.000 0.507 48 L N -0.049 121.101 121.223 -0.122 0.000 2.399 48 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 48 L C 1.419 178.226 176.870 -0.106 0.000 1.114 48 L CA -0.516 54.222 54.840 -0.170 0.000 0.804 48 L CB 0.669 42.551 42.059 -0.296 0.000 1.146 48 L HN 0.265 nan 8.230 nan 0.000 0.451 49 R N 3.057 123.499 120.500 -0.097 0.000 2.643 49 R HA 0.059 4.399 4.340 -0.000 0.000 0.270 49 R C -1.512 174.762 176.300 -0.042 0.000 1.061 49 R CA -1.135 54.929 56.100 -0.060 0.000 1.107 49 R CB -0.166 30.100 30.300 -0.056 0.000 0.999 49 R HN 0.436 nan 8.270 nan 0.000 0.460 50 P HA -0.246 nan 4.420 nan 0.000 0.216 50 P C 1.162 178.478 177.300 0.027 0.000 1.157 50 P CA 1.321 64.425 63.100 0.007 0.000 0.880 50 P CB 0.040 31.744 31.700 0.008 0.000 0.791 51 I N -0.772 119.808 120.570 0.017 0.000 2.361 51 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 51 I C 1.094 177.245 176.117 0.057 0.000 1.133 51 I CA 1.726 63.049 61.300 0.038 0.000 1.413 51 I CB -0.125 37.884 38.000 0.015 0.000 1.073 51 I HN -0.100 nan 8.210 nan 0.000 0.424 52 D N 0.867 121.268 120.400 0.001 0.000 2.289 52 D HA -0.008 4.632 4.640 -0.000 0.000 0.207 52 D C 2.114 178.423 176.300 0.015 0.000 0.966 52 D CA 1.076 55.065 54.000 -0.018 0.000 0.868 52 D CB 0.134 40.849 40.800 -0.140 0.000 0.943 52 D HN 0.448 nan 8.370 nan 0.000 0.514 53 A N 0.718 123.553 122.820 0.025 0.000 1.970 53 A HA -0.048 4.271 4.320 -0.000 0.000 0.216 53 A C 2.079 179.782 177.584 0.199 0.000 1.170 53 A CA 0.559 52.660 52.037 0.107 0.000 0.645 53 A CB -0.361 18.710 19.000 0.117 0.000 0.816 53 A HN 0.205 nan 8.150 nan 0.000 0.447 54 L N -1.766 119.553 121.223 0.160 0.000 2.044 54 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 54 L C 2.225 179.187 176.870 0.155 0.000 1.075 54 L CA 2.086 57.020 54.840 0.157 0.000 0.747 54 L CB -0.951 41.182 42.059 0.124 0.000 0.903 54 L HN 0.474 nan 8.230 nan 0.000 0.435 55 Y N -0.653 119.683 120.300 0.059 0.000 2.097 55 Y HA -0.354 4.196 4.550 -0.000 0.000 0.282 55 Y C 2.418 178.359 175.900 0.067 0.000 1.152 55 Y CA 2.430 60.562 58.100 0.053 0.000 1.136 55 Y CB -0.675 37.809 38.460 0.040 0.000 0.975 55 Y HN 0.310 nan 8.280 nan 0.000 0.498 56 F N 0.166 120.142 119.950 0.043 0.000 2.134 56 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 56 F C 2.476 178.222 175.800 -0.090 0.000 1.097 56 F CA 1.916 59.867 58.000 -0.082 0.000 1.264 56 F CB -0.826 38.020 39.000 -0.257 0.000 1.001 56 F HN -0.019 nan 8.300 nan 0.000 0.479 57 S N -0.277 115.409 115.700 -0.025 0.000 2.383 57 S HA -0.166 4.303 4.470 -0.000 0.000 0.229 57 S C 2.213 176.859 174.600 0.076 0.000 1.030 57 S CA 1.362 59.639 58.200 0.128 0.000 1.002 57 S CB -0.578 62.807 63.200 0.309 0.000 0.829 57 S HN 0.249 nan 8.310 nan 0.000 0.467 58 V N 1.956 121.838 119.914 -0.052 0.000 2.270 58 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 58 V C 2.486 178.450 176.094 -0.217 0.000 1.043 58 V CA 1.754 63.983 62.300 -0.118 0.000 1.014 58 V CB -0.948 30.787 31.823 -0.147 0.000 0.645 58 V HN 0.572 nan 8.190 nan 0.000 0.447 59 V N -2.140 117.563 119.914 -0.352 0.000 2.720 59 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 59 V C 2.008 177.932 176.094 -0.283 0.000 1.082 59 V CA 2.379 64.485 62.300 -0.323 0.000 1.101 59 V CB -1.271 30.342 31.823 -0.350 0.000 0.693 59 V HN 0.557 nan 8.190 nan 0.000 0.479 60 T N 0.707 115.048 114.554 -0.356 0.000 2.852 60 T HA 0.105 4.454 4.350 -0.000 0.000 0.256 60 T C 1.726 176.317 174.700 -0.181 0.000 1.038 60 T CA 1.532 63.442 62.100 -0.317 0.000 1.141 60 T CB -0.215 68.365 68.868 -0.480 0.000 0.869 60 T HN 0.403 nan 8.240 nan 0.000 0.439 61 L N 2.007 123.150 121.223 -0.133 0.000 2.201 61 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 61 L C 2.379 179.120 176.870 -0.214 0.000 1.105 61 L CA 1.494 56.181 54.840 -0.255 0.000 0.775 61 L CB -0.670 41.203 42.059 -0.310 0.000 0.913 61 L HN 0.386 nan 8.230 nan 0.000 0.440 62 T N -5.297 109.155 114.554 -0.170 0.000 3.129 62 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 62 T C 1.140 175.756 174.700 -0.140 0.000 1.117 62 T CA 0.693 62.706 62.100 -0.145 0.000 1.034 62 T CB -0.642 68.152 68.868 -0.124 0.000 0.968 62 T HN 0.525 nan 8.240 nan 0.000 0.526 63 T N -1.584 112.875 114.554 -0.159 0.000 6.974 63 T HA -0.280 4.070 4.350 -0.000 0.000 0.287 63 T C 1.161 175.794 174.700 -0.111 0.000 2.146 63 T CA 0.836 62.850 62.100 -0.144 0.000 3.451 63 T CB -2.661 66.126 68.868 -0.134 0.000 1.630 63 T HN 0.369 nan 8.240 nan 0.000 1.173 64 V N 1.691 121.538 119.914 -0.112 0.000 2.343 64 V HA 0.326 4.446 4.120 -0.000 0.000 0.247 64 V C 2.246 178.297 176.094 -0.071 0.000 1.051 64 V CA 2.144 64.393 62.300 -0.085 0.000 1.036 64 V CB -1.541 30.225 31.823 -0.096 0.000 0.654 64 V HN 2.037 nan 8.190 nan 0.000 0.451 65 G N 0.638 109.380 108.800 -0.096 0.000 2.731 65 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 65 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 65 G C -0.633 174.270 174.900 0.005 0.000 1.395 65 G CA -0.014 45.052 45.100 -0.056 0.000 0.870 65 G HN 0.503 nan 8.290 nan 0.000 0.591 66 N N 0.276 119.027 118.700 0.085 0.000 2.258 66 N HA 0.613 5.353 4.740 -0.000 0.000 0.299 66 N C 0.707 176.314 175.510 0.163 0.000 1.047 66 N CA 0.152 53.307 53.050 0.175 0.000 0.814 66 N CB 1.765 40.451 38.487 0.332 0.000 1.413 66 N HN 1.188 nan 8.380 nan 0.000 0.478 67 G N 2.015 110.895 108.800 0.134 0.000 3.959 67 G HA2 0.122 4.082 3.960 -0.000 0.000 0.298 67 G HA3 0.122 4.082 3.960 -0.000 0.000 0.298 67 G C 0.352 175.309 174.900 0.094 0.000 1.211 67 G CA -0.215 44.941 45.100 0.093 0.000 1.001 67 G HN 0.628 nan 8.290 nan 0.000 0.561 68 N N -0.683 118.097 118.700 0.134 0.000 2.441 68 N HA 0.104 4.843 4.740 -0.000 0.000 0.257 68 N C -0.644 174.950 175.510 0.141 0.000 1.058 68 N CA -0.185 52.938 53.050 0.122 0.000 0.853 68 N CB 0.838 39.405 38.487 0.132 0.000 1.694 68 N HN 0.273 nan 8.380 nan 0.000 0.542 69 F N 1.603 121.564 119.950 0.020 0.000 2.458 69 F HA 0.600 5.126 4.527 -0.001 0.000 0.330 69 F C -0.323 175.384 175.800 -0.155 0.000 1.082 69 F CA -0.577 57.352 58.000 -0.119 0.000 0.995 69 F CB 1.753 40.594 39.000 -0.264 0.000 1.170 69 F HN -0.279 nan 8.300 nan 0.000 0.478 70 S N 5.703 120.521 115.700 -1.471 0.000 2.614 70 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 70 S C -2.982 170.808 174.600 -1.350 0.000 1.161 70 S CA -1.382 56.201 58.200 -1.030 0.000 0.969 70 S CB 1.428 64.372 63.200 -0.428 0.000 1.059 70 S HN 0.374 nan 8.310 nan 0.000 0.482 71 P HA 0.107 nan 4.420 nan 0.000 0.264 71 P C 0.154 177.335 177.300 -0.198 0.000 1.183 71 P CA 0.148 63.043 63.100 -0.342 0.000 0.763 71 P CB 0.456 32.185 31.700 0.048 0.000 0.807 72 Q N 0.451 120.206 119.800 -0.074 0.000 2.349 72 Q HA 0.034 4.374 4.340 -0.000 0.000 0.209 72 Q C 0.933 176.955 176.000 0.037 0.000 0.920 72 Q CA 0.974 56.760 55.803 -0.028 0.000 0.901 72 Q CB -0.330 28.405 28.738 -0.004 0.000 1.021 72 Q HN 0.579 nan 8.270 nan 0.000 0.519 73 T N -1.225 113.383 114.554 0.089 0.000 2.918 73 T HA 0.217 4.566 4.350 -0.000 0.000 0.283 73 T C 0.503 175.304 174.700 0.170 0.000 1.001 73 T CA -0.585 61.591 62.100 0.128 0.000 1.041 73 T CB 1.258 70.224 68.868 0.163 0.000 1.028 73 T HN -0.213 nan 8.240 nan 0.000 0.511 74 D N -0.003 120.502 120.400 0.175 0.000 2.178 74 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 74 D C 1.304 177.786 176.300 0.304 0.000 0.974 74 D CA 0.618 54.732 54.000 0.190 0.000 0.841 74 D CB -0.327 40.560 40.800 0.146 0.000 0.953 74 D HN 0.523 nan 8.370 nan 0.000 0.478 75 F N 1.526 121.570 119.950 0.158 0.000 2.113 75 F HA 0.025 4.552 4.527 -0.000 0.000 0.297 75 F C 2.274 178.302 175.800 0.381 0.000 1.103 75 F CA 1.510 59.649 58.000 0.232 0.000 1.248 75 F CB -0.759 38.358 39.000 0.195 0.000 0.999 75 F HN -0.023 nan 8.300 nan 0.000 0.475 76 G N 0.070 109.092 108.800 0.370 0.000 2.432 76 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 76 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 76 G C 1.798 176.919 174.900 0.368 0.000 1.135 76 G CA 0.742 46.094 45.100 0.419 0.000 0.767 76 G HN 0.361 nan 8.290 nan 0.000 0.550 77 K N -0.136 120.427 120.400 0.271 0.000 2.062 77 K HA 0.144 4.463 4.320 -0.000 0.000 0.205 77 K C 2.395 179.116 176.600 0.202 0.000 1.051 77 K CA 0.689 57.106 56.287 0.217 0.000 0.941 77 K CB -0.172 32.420 32.500 0.153 0.000 0.719 77 K HN 0.294 nan 8.250 nan 0.000 0.440 78 I N 0.434 121.130 120.570 0.211 0.000 2.179 78 I HA -0.264 3.905 4.170 -0.000 0.000 0.242 78 I C 2.262 178.454 176.117 0.126 0.000 1.088 78 I CA 1.159 62.567 61.300 0.179 0.000 1.357 78 I CB -0.238 37.898 38.000 0.227 0.000 1.051 78 I HN 0.070 nan 8.210 nan 0.000 0.409 79 F N 1.812 121.699 119.950 -0.105 0.000 2.134 79 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 79 F C 2.540 178.243 175.800 -0.161 0.000 1.097 79 F CA 2.059 59.843 58.000 -0.359 0.000 1.264 79 F CB -0.553 37.743 39.000 -1.172 0.000 1.001 79 F HN -0.064 nan 8.300 nan 0.000 0.479 80 T N 1.451 116.104 114.554 0.166 0.000 2.759 80 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 80 T C 2.103 176.866 174.700 0.105 0.000 1.042 80 T CA 1.944 64.192 62.100 0.247 0.000 1.140 80 T CB -0.477 68.637 68.868 0.411 0.000 0.864 80 T HN 0.299 nan 8.240 nan 0.000 0.455 81 I N 0.599 121.227 120.570 0.097 0.000 2.226 81 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 81 I C 2.032 178.251 176.117 0.169 0.000 1.100 81 I CA 0.826 62.201 61.300 0.124 0.000 1.374 81 I CB -0.257 37.842 38.000 0.164 0.000 1.057 81 I HN 0.179 nan 8.210 nan 0.000 0.413 82 L N -0.578 120.672 121.223 0.046 0.000 2.109 82 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 82 L C 2.438 179.263 176.870 -0.076 0.000 1.086 82 L CA 1.781 56.628 54.840 0.011 0.000 0.760 82 L CB -1.708 40.273 42.059 -0.129 0.000 0.910 82 L HN 0.236 nan 8.230 nan 0.000 0.437 83 Y N 0.624 120.677 120.300 -0.412 0.000 2.128 83 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 83 Y C 2.603 178.357 175.900 -0.244 0.000 1.154 83 Y CA 1.480 59.328 58.100 -0.420 0.000 1.149 83 Y CB -0.257 37.927 38.460 -0.460 0.000 0.976 83 Y HN 0.071 nan 8.280 nan 0.000 0.505 84 I N -1.287 119.200 120.570 -0.138 0.000 2.208 84 I HA -0.366 3.803 4.170 -0.000 0.000 0.245 84 I C 1.959 177.829 176.117 -0.411 0.000 1.097 84 I CA 1.577 62.692 61.300 -0.308 0.000 1.363 84 I CB -0.504 37.274 38.000 -0.371 0.000 1.051 84 I HN 0.097 nan 8.210 nan 0.000 0.413 85 F N 0.296 120.133 119.950 -0.188 0.000 2.234 85 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 85 F C 2.306 177.963 175.800 -0.239 0.000 1.087 85 F CA 1.062 58.943 58.000 -0.197 0.000 1.340 85 F CB -0.379 38.535 39.000 -0.142 0.000 1.031 85 F HN -0.041 nan 8.300 nan 0.000 0.500 86 I N -0.259 120.244 120.570 -0.112 0.000 2.179 86 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 86 I C 2.794 178.756 176.117 -0.258 0.000 1.088 86 I CA 1.494 62.679 61.300 -0.192 0.000 1.357 86 I CB -1.131 36.705 38.000 -0.274 0.000 1.051 86 I HN 0.196 nan 8.210 nan 0.000 0.409 87 G N 1.221 109.811 108.800 -0.351 0.000 2.446 87 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 87 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 87 G C 1.692 176.418 174.900 -0.289 0.000 1.168 87 G CA 0.743 45.645 45.100 -0.331 0.000 0.771 87 G HN 0.325 nan 8.290 nan 0.000 0.551 88 I N 1.212 121.570 120.570 -0.353 0.000 2.226 88 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 88 I C 3.086 178.852 176.117 -0.586 0.000 1.100 88 I CA 0.926 61.913 61.300 -0.521 0.000 1.374 88 I CB -0.468 37.194 38.000 -0.563 0.000 1.057 88 I HN 0.255 nan 8.210 nan 0.000 0.413 89 G N 1.002 109.605 108.800 -0.328 0.000 2.440 89 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.218 89 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.218 89 G C 1.577 176.406 174.900 -0.118 0.000 1.154 89 G CA 0.463 45.456 45.100 -0.178 0.000 0.767 89 G HN 0.145 nan 8.290 nan 0.000 0.552 90 L N 0.512 121.653 121.223 -0.137 0.000 2.056 90 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 90 L C 3.139 180.058 176.870 0.081 0.000 1.078 90 L CA 0.900 55.696 54.840 -0.074 0.000 0.749 90 L CB -0.812 41.209 42.059 -0.062 0.000 0.901 90 L HN 0.117 nan 8.230 nan 0.000 0.433 91 V N -0.993 118.951 119.914 0.051 0.000 2.343 91 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 91 V C 2.381 178.657 176.094 0.303 0.000 1.051 91 V CA 1.706 64.104 62.300 0.164 0.000 1.036 91 V CB -0.632 31.193 31.823 0.003 0.000 0.654 91 V HN 0.324 nan 8.190 nan 0.000 0.451 92 F N 0.642 120.630 119.950 0.063 0.000 2.171 92 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 92 F C 2.454 178.294 175.800 0.067 0.000 1.090 92 F CA 0.754 58.791 58.000 0.062 0.000 1.293 92 F CB -0.618 38.404 39.000 0.038 0.000 1.013 92 F HN 0.324 nan 8.300 nan 0.000 0.486 93 G N 0.099 109.008 108.800 0.182 0.000 2.418 93 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 93 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 93 G C 1.356 176.251 174.900 -0.007 0.000 1.158 93 G CA 0.570 45.662 45.100 -0.013 0.000 0.771 93 G HN 0.193 nan 8.290 nan 0.000 0.545 94 F N 0.704 120.688 119.950 0.056 0.000 2.146 94 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 94 F C 2.620 178.481 175.800 0.101 0.000 1.096 94 F CA 0.646 58.679 58.000 0.056 0.000 1.275 94 F CB -0.254 38.757 39.000 0.017 0.000 1.008 94 F HN 0.047 nan 8.300 nan 0.000 0.480 95 I N -0.904 119.854 120.570 0.313 0.000 2.179 95 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 95 I C 2.675 178.888 176.117 0.160 0.000 1.088 95 I CA 1.513 62.935 61.300 0.204 0.000 1.357 95 I CB -0.609 37.501 38.000 0.184 0.000 1.051 95 I HN 0.213 nan 8.210 nan 0.000 0.409 96 H N 1.632 120.743 119.070 0.069 0.000 2.421 96 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 96 H C 2.060 177.406 175.328 0.030 0.000 1.087 96 H CA 1.821 57.882 56.048 0.022 0.000 1.330 96 H CB 0.136 29.903 29.762 0.008 0.000 1.388 96 H HN 0.094 nan 8.280 nan 0.000 0.526 97 K N 0.846 121.421 120.400 0.291 0.000 2.025 97 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 97 K C 2.663 179.347 176.600 0.141 0.000 1.049 97 K CA 1.098 57.520 56.287 0.224 0.000 0.933 97 K CB -0.575 32.040 32.500 0.192 0.000 0.714 97 K HN 0.321 nan 8.250 nan 0.000 0.438 98 L N -0.082 121.219 121.223 0.130 0.000 2.191 98 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 98 L C 2.343 179.222 176.870 0.016 0.000 1.103 98 L CA 1.122 56.002 54.840 0.068 0.000 0.769 98 L CB -0.555 41.544 42.059 0.067 0.000 0.908 98 L HN 0.236 nan 8.230 nan 0.000 0.438 99 A N -0.427 122.385 122.820 -0.013 0.000 1.929 99 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 99 A C 2.319 179.854 177.584 -0.082 0.000 1.176 99 A CA 1.213 53.204 52.037 -0.075 0.000 0.628 99 A CB -0.551 18.355 19.000 -0.156 0.000 0.816 99 A HN 0.174 nan 8.150 nan 0.000 0.444 100 V N 0.808 120.684 119.914 -0.063 0.000 2.358 100 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 100 V C 1.862 177.952 176.094 -0.007 0.000 1.047 100 V CA 2.089 64.373 62.300 -0.027 0.000 1.035 100 V CB -1.010 30.845 31.823 0.053 0.000 0.658 100 V HN 0.550 nan 8.190 nan 0.000 0.452 101 N N -0.060 118.642 118.700 0.004 0.000 2.609 101 N HA -0.067 4.673 4.740 -0.000 0.000 0.190 101 N C 0.872 176.373 175.510 -0.016 0.000 1.157 101 N CA 0.401 53.448 53.050 -0.004 0.000 0.918 101 N CB -0.032 38.453 38.487 -0.005 0.000 0.978 101 N HN 0.354 nan 8.380 nan 0.000 0.448 102 V N 0.373 120.274 119.914 -0.022 0.000 3.331 102 V HA 0.144 4.263 4.120 -0.000 0.000 0.332 102 V C 0.212 176.291 176.094 -0.026 0.000 1.341 102 V CA 0.306 62.591 62.300 -0.026 0.000 1.218 102 V CB -0.833 30.971 31.823 -0.032 0.000 1.152 102 V HN 0.250 nan 8.190 nan 0.000 0.445 103 Q N 0.000 119.787 119.800 -0.021 0.000 2.315 103 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 103 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 103 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481