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 1o4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYXLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.476 174.600 -0.207 0.000 1.055 1 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 2 I N 0.282 120.657 120.570 -0.325 0.000 4.823 2 I HA -0.491 3.687 4.170 0.013 0.000 0.040 2 I C 2.048 177.850 176.117 -0.524 0.000 0.632 2 I CA 2.327 63.279 61.300 -0.579 0.000 0.503 2 I CB -0.974 36.602 38.000 -0.707 0.000 0.507 2 I HN 0.862 nan 8.210 nan 0.000 0.153 3 Q N 0.455 120.066 119.800 -0.315 0.000 2.291 3 Q HA -0.030 4.317 4.340 0.013 0.000 0.206 3 Q C 1.868 177.806 176.000 -0.103 0.000 0.976 3 Q CA 1.793 57.555 55.803 -0.068 0.000 0.875 3 Q CB -0.072 28.660 28.738 -0.010 0.000 0.927 3 Q HN 0.731 nan 8.270 nan 0.000 0.450 4 A N 0.300 123.013 122.820 -0.178 0.000 2.021 4 A HA -0.031 4.296 4.320 0.013 0.000 0.216 4 A C 0.418 177.840 177.584 -0.269 0.000 1.163 4 A CA 0.193 52.126 52.037 -0.174 0.000 0.676 4 A CB 0.179 19.094 19.000 -0.143 0.000 0.818 4 A HN 0.102 nan 8.150 nan 0.000 0.453 5 E N 1.559 121.493 120.200 -0.443 0.000 2.417 5 E HA -0.016 4.341 4.350 0.013 0.000 0.261 5 E C 0.913 177.118 176.600 -0.659 0.000 1.000 5 E CA 0.131 56.047 56.400 -0.807 0.000 0.919 5 E CB 0.502 29.210 29.700 -1.655 0.000 0.955 5 E HN 0.652 nan 8.360 nan 0.000 0.455 6 E N 5.147 125.028 120.200 -0.532 0.000 2.268 6 E HA -0.181 4.177 4.350 0.013 0.000 0.195 6 E C 1.108 177.620 176.600 -0.146 0.000 0.995 6 E CA 0.945 57.171 56.400 -0.290 0.000 0.836 6 E CB -0.209 29.401 29.700 -0.150 0.000 0.763 6 E HN 0.758 nan 8.360 nan 0.000 0.491 7 W N -0.259 121.100 121.300 0.098 0.000 3.256 7 W HA 0.197 4.862 4.660 0.009 0.000 0.269 7 W C -0.121 176.594 176.519 0.328 0.000 1.310 7 W CA -0.944 56.481 57.345 0.133 0.000 1.673 7 W CB -0.809 28.646 29.460 -0.008 0.000 1.115 7 W HN -0.168 nan 8.180 nan 0.000 0.686 8 Y N 1.648 122.009 120.300 0.102 0.000 2.404 8 Y HA 0.264 4.823 4.550 0.016 0.000 0.344 8 Y C 0.100 176.101 175.900 0.168 0.000 0.970 8 Y CA -1.629 56.576 58.100 0.175 0.000 1.180 8 Y CB 0.086 38.453 38.460 -0.155 0.000 1.138 8 Y HN -0.206 nan 8.280 nan 0.000 0.510 9 F N 3.437 123.096 119.950 -0.486 0.000 2.765 9 F HA 0.256 4.790 4.527 0.012 0.000 0.302 9 F C 1.705 177.211 175.800 -0.491 0.000 1.111 9 F CA 0.311 58.094 58.000 -0.361 0.000 1.359 9 F CB -0.344 38.548 39.000 -0.181 0.000 1.097 9 F HN 0.823 nan 8.300 nan 0.000 0.577 10 G N 0.583 108.807 108.800 -0.960 0.000 2.591 10 G HA2 -0.391 3.577 3.960 0.013 0.000 0.298 10 G HA3 -0.391 3.577 3.960 0.013 0.000 0.298 10 G C 0.450 175.277 174.900 -0.122 0.000 1.195 10 G CA 0.055 44.837 45.100 -0.530 0.000 0.989 10 G HN 0.266 nan 8.290 nan 0.000 0.551 11 K N 1.641 122.040 120.400 -0.001 0.000 2.150 11 K HA 0.484 4.812 4.320 0.013 0.000 0.261 11 K C 0.286 176.901 176.600 0.025 0.000 1.127 11 K CA -0.085 56.224 56.287 0.036 0.000 0.989 11 K CB -0.838 31.693 32.500 0.052 0.000 1.475 11 K HN 0.614 nan 8.250 nan 0.000 0.391 12 I N -0.241 120.346 120.570 0.028 0.000 2.785 12 I HA 0.441 4.619 4.170 0.013 0.000 0.302 12 I C 0.183 176.310 176.117 0.017 0.000 1.069 12 I CA -0.981 60.340 61.300 0.034 0.000 1.045 12 I CB 1.956 39.997 38.000 0.069 0.000 1.236 12 I HN 0.221 nan 8.210 nan 0.000 0.429 13 T N 0.286 114.843 114.554 0.005 0.000 2.788 13 T HA 0.271 4.629 4.350 0.013 0.000 0.287 13 T C 1.016 175.690 174.700 -0.042 0.000 1.007 13 T CA -0.266 61.823 62.100 -0.018 0.000 1.005 13 T CB 1.366 70.222 68.868 -0.019 0.000 1.012 13 T HN 0.925 nan 8.240 nan 0.000 0.530 14 R N 0.222 120.665 120.500 -0.095 0.000 2.081 14 R HA -0.104 4.244 4.340 0.013 0.000 0.235 14 R C 2.592 178.841 176.300 -0.085 0.000 1.131 14 R CA 1.406 57.392 56.100 -0.189 0.000 0.960 14 R CB -0.277 29.834 30.300 -0.314 0.000 0.856 14 R HN 0.794 nan 8.270 nan 0.000 0.436 15 R N 0.252 120.722 120.500 -0.050 0.000 2.081 15 R HA -0.185 4.163 4.340 0.013 0.000 0.235 15 R C 2.124 178.427 176.300 0.004 0.000 1.131 15 R CA 1.946 58.038 56.100 -0.012 0.000 0.960 15 R CB -0.166 30.127 30.300 -0.012 0.000 0.856 15 R HN 0.222 nan 8.270 nan 0.000 0.436 16 E N 0.430 120.631 120.200 0.002 0.000 2.077 16 E HA -0.166 4.192 4.350 0.013 0.000 0.193 16 E C 1.821 178.426 176.600 0.008 0.000 0.989 16 E CA 2.044 58.452 56.400 0.013 0.000 0.800 16 E CB -0.172 29.542 29.700 0.022 0.000 0.746 16 E HN 0.398 nan 8.360 nan 0.000 0.452 17 S N 0.054 115.756 115.700 0.003 0.000 2.370 17 S HA -0.238 4.240 4.470 0.013 0.000 0.226 17 S C 1.922 176.531 174.600 0.014 0.000 1.033 17 S CA 1.427 59.618 58.200 -0.015 0.000 1.011 17 S CB -0.526 62.694 63.200 0.034 0.000 0.852 17 S HN 0.405 nan 8.310 nan 0.000 0.457 18 E N 1.002 121.240 120.200 0.064 0.000 2.106 18 E HA -0.094 4.263 4.350 0.013 0.000 0.192 18 E C 2.381 178.992 176.600 0.018 0.000 0.984 18 E CA 0.847 57.279 56.400 0.052 0.000 0.806 18 E CB -0.199 29.550 29.700 0.081 0.000 0.750 18 E HN 0.553 nan 8.360 nan 0.000 0.458 19 R N 0.852 121.361 120.500 0.015 0.000 2.081 19 R HA -0.146 4.201 4.340 0.013 0.000 0.235 19 R C 2.253 178.557 176.300 0.006 0.000 1.131 19 R CA 1.111 57.218 56.100 0.012 0.000 0.960 19 R CB -0.151 30.158 30.300 0.015 0.000 0.856 19 R HN 0.169 nan 8.270 nan 0.000 0.436 20 L N 0.350 121.571 121.223 -0.003 0.000 2.072 20 L HA -0.139 4.209 4.340 0.013 0.000 0.205 20 L C 2.287 179.139 176.870 -0.030 0.000 1.079 20 L CA 0.965 55.797 54.840 -0.012 0.000 0.752 20 L CB -0.182 41.856 42.059 -0.034 0.000 0.906 20 L HN 0.238 nan 8.230 nan 0.000 0.436 21 L N -0.760 120.438 121.223 -0.042 0.000 2.313 21 L HA -0.103 4.245 4.340 0.013 0.000 0.214 21 L C 1.795 178.658 176.870 -0.013 0.000 1.119 21 L CA 0.458 55.274 54.840 -0.040 0.000 0.809 21 L CB -0.128 41.899 42.059 -0.053 0.000 0.933 21 L HN 0.238 nan 8.230 nan 0.000 0.449 22 L N 0.208 121.430 121.223 -0.002 0.000 2.693 22 L HA 0.012 4.360 4.340 0.013 0.000 0.242 22 L C 0.776 177.655 176.870 0.016 0.000 1.157 22 L CA -0.164 54.683 54.840 0.012 0.000 0.929 22 L CB -0.741 41.327 42.059 0.014 0.000 1.103 22 L HN 0.258 nan 8.230 nan 0.000 0.430 23 N N 0.865 119.570 118.700 0.008 0.000 2.470 23 N HA 0.081 4.828 4.740 0.013 0.000 0.268 23 N C 1.028 176.543 175.510 0.007 0.000 1.136 23 N CA 0.447 53.502 53.050 0.007 0.000 0.961 23 N CB 1.819 40.308 38.487 0.003 0.000 1.067 23 N HN 0.142 nan 8.380 nan 0.000 0.468 24 A N 4.255 127.080 122.820 0.008 0.000 2.032 24 A HA -0.174 4.154 4.320 0.013 0.000 0.221 24 A C 1.683 179.251 177.584 -0.027 0.000 1.165 24 A CA 1.459 53.497 52.037 0.001 0.000 0.645 24 A CB -0.310 18.692 19.000 0.003 0.000 0.807 24 A HN 0.874 nan 8.150 nan 0.000 0.453 25 E N 0.216 120.403 120.200 -0.023 0.000 2.347 25 E HA -0.064 4.293 4.350 0.013 0.000 0.196 25 E C -0.303 176.273 176.600 -0.039 0.000 1.008 25 E CA -0.082 56.298 56.400 -0.033 0.000 0.852 25 E CB -0.125 29.564 29.700 -0.020 0.000 0.783 25 E HN 0.507 nan 8.360 nan 0.000 0.505 26 N N 2.787 121.469 118.700 -0.031 0.000 2.442 26 N HA 0.086 4.833 4.740 0.013 0.000 0.265 26 N C -2.177 173.300 175.510 -0.055 0.000 1.138 26 N CA -0.885 52.147 53.050 -0.031 0.000 0.956 26 N CB 0.585 39.062 38.487 -0.017 0.000 1.067 26 N HN 0.054 nan 8.380 nan 0.000 0.474 27 P HA 0.225 nan 4.420 nan 0.000 0.277 27 P C -0.207 177.018 177.300 -0.126 0.000 1.271 27 P CA -0.491 62.544 63.100 -0.108 0.000 0.795 27 P CB 1.199 32.844 31.700 -0.092 0.000 1.101 28 R N -0.549 119.819 120.500 -0.219 0.000 2.623 28 R HA 0.334 4.681 4.340 0.013 0.000 0.271 28 R C 1.271 177.287 176.300 -0.474 0.000 1.043 28 R CA 0.948 56.824 56.100 -0.373 0.000 1.083 28 R CB -0.713 29.203 30.300 -0.639 0.000 0.974 28 R HN 0.901 nan 8.270 nan 0.000 0.436 29 G N 1.493 110.160 108.800 -0.222 0.000 2.176 29 G HA2 -0.281 3.687 3.960 0.013 0.000 0.253 29 G HA3 -0.281 3.687 3.960 0.013 0.000 0.253 29 G C 0.229 175.227 174.900 0.164 0.000 0.979 29 G CA 0.193 45.320 45.100 0.044 0.000 0.641 29 G HN 0.599 nan 8.290 nan 0.000 0.530 30 T N 1.342 115.954 114.554 0.097 0.000 2.928 30 T HA 0.499 4.857 4.350 0.013 0.000 0.305 30 T C 0.009 174.824 174.700 0.192 0.000 1.035 30 T CA 1.106 63.281 62.100 0.125 0.000 1.145 30 T CB 0.460 69.341 68.868 0.022 0.000 0.963 30 T HN 1.166 nan 8.240 nan 0.000 0.545 31 F N 1.890 121.827 119.950 -0.022 0.000 2.745 31 F HA 0.813 5.346 4.527 0.011 0.000 0.316 31 F C -1.984 173.781 175.800 -0.057 0.000 1.155 31 F CA -1.759 56.217 58.000 -0.041 0.000 0.937 31 F CB 1.196 40.181 39.000 -0.026 0.000 1.361 31 F HN 0.505 nan 8.300 nan 0.000 0.472 32 L N -0.151 121.022 121.223 -0.084 0.000 2.710 32 L HA 0.878 5.225 4.340 0.013 0.000 0.260 32 L C -2.037 174.932 176.870 0.165 0.000 0.993 32 L CA -1.062 53.676 54.840 -0.171 0.000 0.877 32 L CB 1.548 43.140 42.059 -0.779 0.000 1.461 32 L HN 0.629 nan 8.230 nan 0.000 0.413 33 V N 1.393 121.501 119.914 0.324 0.000 2.555 33 V HA 0.905 5.033 4.120 0.013 0.000 0.302 33 V C -0.176 176.068 176.094 0.249 0.000 1.038 33 V CA -0.331 62.202 62.300 0.389 0.000 0.887 33 V CB 1.710 33.886 31.823 0.588 0.000 0.991 33 V HN 1.054 nan 8.190 nan 0.000 0.434 34 R N 2.269 122.911 120.500 0.237 0.000 2.795 34 R HA 0.658 5.006 4.340 0.013 0.000 0.268 34 R C -0.997 175.508 176.300 0.340 0.000 1.041 34 R CA -1.030 55.135 56.100 0.108 0.000 0.927 34 R CB 1.847 32.181 30.300 0.057 0.000 1.235 34 R HN 0.524 nan 8.270 nan 0.000 0.463 35 E N 0.926 121.296 120.200 0.283 0.000 2.390 35 E HA 0.076 4.434 4.350 0.013 0.000 0.261 35 E C -0.458 176.236 176.600 0.157 0.000 1.076 35 E CA -0.218 56.362 56.400 0.301 0.000 0.905 35 E CB 1.217 31.040 29.700 0.204 0.000 0.984 35 E HN 0.462 nan 8.360 nan 0.000 0.427 36 S N 1.279 117.038 115.700 0.098 0.000 2.580 36 S HA -0.005 4.473 4.470 0.013 0.000 0.274 36 S C 0.844 175.452 174.600 0.014 0.000 1.329 36 S CA -0.253 57.970 58.200 0.040 0.000 1.036 36 S CB 0.792 63.997 63.200 0.008 0.000 0.919 36 S HN 0.498 nan 8.310 nan 0.000 0.515 37 E N 1.451 121.646 120.200 -0.009 0.000 2.107 37 E HA -0.069 4.289 4.350 0.013 0.000 0.191 37 E C 1.395 177.987 176.600 -0.013 0.000 0.982 37 E CA 1.546 57.938 56.400 -0.013 0.000 0.809 37 E CB 0.042 29.723 29.700 -0.031 0.000 0.756 37 E HN 0.917 nan 8.360 nan 0.000 0.459 38 T N -3.306 111.237 114.554 -0.018 0.000 3.041 38 T HA 0.092 4.450 4.350 0.013 0.000 0.276 38 T C 0.520 175.208 174.700 -0.021 0.000 0.948 38 T CA -0.382 61.708 62.100 -0.018 0.000 0.885 38 T CB 0.584 69.441 68.868 -0.018 0.000 1.175 38 T HN -0.202 nan 8.240 nan 0.000 0.529 39 T N 4.965 119.504 114.554 -0.025 0.000 2.811 39 T HA 0.393 4.751 4.350 0.013 0.000 0.309 39 T C 0.105 174.771 174.700 -0.056 0.000 1.005 39 T CA -0.885 61.194 62.100 -0.034 0.000 0.955 39 T CB 0.907 69.757 68.868 -0.030 0.000 0.970 39 T HN 0.387 nan 8.240 nan 0.000 0.496 40 K N 2.180 122.548 120.400 -0.053 0.000 2.414 40 K HA 0.195 4.523 4.320 0.013 0.000 0.272 40 K C 1.224 177.758 176.600 -0.110 0.000 0.993 40 K CA 0.602 56.849 56.287 -0.068 0.000 0.964 40 K CB -0.194 32.278 32.500 -0.046 0.000 0.925 40 K HN 0.745 nan 8.250 nan 0.000 0.487 41 G N 0.848 109.555 108.800 -0.154 0.000 2.228 41 G HA2 -0.326 3.642 3.960 0.013 0.000 0.270 41 G HA3 -0.326 3.642 3.960 0.013 0.000 0.270 41 G C 0.285 174.970 174.900 -0.358 0.000 0.976 41 G CA 0.678 45.642 45.100 -0.226 0.000 0.636 41 G HN 1.143 nan 8.290 nan 0.000 0.542 42 A N -0.751 121.892 122.820 -0.295 0.000 2.312 42 A HA 0.868 5.196 4.320 0.013 0.000 0.328 42 A C -0.307 177.104 177.584 -0.290 0.000 1.158 42 A CA -0.580 51.303 52.037 -0.257 0.000 0.821 42 A CB 0.968 19.908 19.000 -0.100 0.000 1.170 42 A HN 0.527 nan 8.150 nan 0.000 0.490 46 S N 3.582 119.394 115.700 0.187 0.000 2.442 46 S HA 0.916 5.393 4.470 0.013 0.000 0.297 46 S C -0.628 174.010 174.600 0.062 0.000 1.131 46 S CA -0.556 57.689 58.200 0.075 0.000 1.092 46 S CB 1.672 64.952 63.200 0.133 0.000 0.998 46 S HN 0.452 nan 8.310 nan 0.000 0.478 47 V N 2.749 122.663 119.914 0.000 0.000 2.709 47 V HA 0.568 4.696 4.120 0.013 0.000 0.308 47 V C 0.105 176.205 176.094 0.010 0.000 1.062 47 V CA -1.014 61.339 62.300 0.087 0.000 0.901 47 V CB 2.063 34.010 31.823 0.205 0.000 1.003 47 V HN 0.924 nan 8.190 nan 0.000 0.425 48 S N 2.104 117.821 115.700 0.028 0.000 2.586 48 S HA 0.689 5.167 4.470 0.013 0.000 0.274 48 S C -0.749 173.867 174.600 0.025 0.000 1.281 48 S CA -0.362 57.842 58.200 0.007 0.000 1.035 48 S CB 1.794 64.996 63.200 0.004 0.000 0.962 48 S HN 0.810 nan 8.310 nan 0.000 0.512 49 D N -0.037 120.386 120.400 0.038 0.000 2.592 49 D HA 0.712 5.360 4.640 0.013 0.000 0.263 49 D C -1.748 174.631 176.300 0.131 0.000 1.132 49 D CA -0.658 53.382 54.000 0.068 0.000 0.996 49 D CB 1.778 42.618 40.800 0.066 0.000 1.442 49 D HN 0.521 nan 8.370 nan 0.000 0.486 50 F N 1.292 121.230 119.950 -0.020 0.000 2.639 50 F HA 0.428 4.962 4.527 0.012 0.000 0.320 50 F C -2.011 173.790 175.800 0.002 0.000 1.128 50 F CA -0.550 57.440 58.000 -0.016 0.000 1.037 50 F CB 1.316 40.298 39.000 -0.031 0.000 1.288 50 F HN 0.356 nan 8.300 nan 0.000 0.463 51 D N 2.727 122.642 120.400 -0.809 0.000 2.615 51 D HA 0.290 4.937 4.640 0.013 0.000 0.267 51 D C -0.595 175.284 176.300 -0.701 0.000 1.236 51 D CA -0.708 52.995 54.000 -0.496 0.000 0.839 51 D CB 0.714 41.420 40.800 -0.158 0.000 1.380 51 D HN 0.277 nan 8.370 nan 0.000 0.433 52 N N -0.248 118.274 118.700 -0.297 0.000 2.396 52 N HA 0.004 4.752 4.740 0.013 0.000 0.180 52 N C 1.499 176.905 175.510 -0.173 0.000 1.028 52 N CA 1.105 54.036 53.050 -0.198 0.000 0.893 52 N CB -0.236 38.228 38.487 -0.037 0.000 0.967 52 N HN 0.575 nan 8.380 nan 0.000 0.440 53 A N 1.411 124.135 122.820 -0.160 0.000 1.854 53 A HA -0.059 4.268 4.320 0.013 0.000 0.214 53 A C 2.006 179.512 177.584 -0.130 0.000 1.192 53 A CA 1.304 53.273 52.037 -0.112 0.000 0.611 53 A CB -0.077 18.875 19.000 -0.081 0.000 0.832 53 A HN 0.202 nan 8.150 nan 0.000 0.442 54 K N -1.848 118.444 120.400 -0.180 0.000 2.367 54 K HA 0.367 4.695 4.320 0.013 0.000 0.195 54 K C 1.035 177.500 176.600 -0.226 0.000 1.060 54 K CA 0.401 56.592 56.287 -0.161 0.000 1.022 54 K CB 0.443 32.865 32.500 -0.129 0.000 0.894 54 K HN 0.652 nan 8.250 nan 0.000 0.540 55 G N 2.050 110.584 108.800 -0.445 0.000 2.553 55 G HA2 -0.285 3.683 3.960 0.013 0.000 0.242 55 G HA3 -0.285 3.683 3.960 0.013 0.000 0.242 55 G C -0.827 173.830 174.900 -0.405 0.000 1.277 55 G CA -0.433 44.308 45.100 -0.599 0.000 0.910 55 G HN 0.131 nan 8.290 nan 0.000 0.576 56 L N 2.242 123.468 121.223 0.004 0.000 2.462 56 L HA 0.572 4.920 4.340 0.013 0.000 0.272 56 L C 0.611 177.498 176.870 0.027 0.000 1.166 56 L CA 0.656 55.590 54.840 0.156 0.000 0.880 56 L CB -0.270 41.923 42.059 0.223 0.000 1.142 56 L HN 1.215 nan 8.230 nan 0.000 0.473 57 N N 2.661 121.368 118.700 0.012 0.000 2.934 57 N HA 0.759 5.507 4.740 0.013 0.000 0.253 57 N C -1.894 173.594 175.510 -0.036 0.000 1.466 57 N CA -1.037 52.000 53.050 -0.021 0.000 0.858 57 N CB 1.617 40.077 38.487 -0.045 0.000 1.459 57 N HN 0.182 nan 8.380 nan 0.000 0.532 58 V N -0.268 119.599 119.914 -0.078 0.000 2.789 58 V HA 0.585 4.713 4.120 0.013 0.000 0.311 58 V C -0.779 175.132 176.094 -0.304 0.000 1.073 58 V CA -0.749 61.448 62.300 -0.173 0.000 0.921 58 V CB 1.734 33.449 31.823 -0.180 0.000 1.009 58 V HN 0.614 nan 8.190 nan 0.000 0.426 59 K N 2.547 122.709 120.400 -0.395 0.000 2.259 59 K HA 0.626 4.953 4.320 0.013 0.000 0.249 59 K C -1.135 174.952 176.600 -0.855 0.000 0.942 59 K CA -0.689 55.283 56.287 -0.525 0.000 0.816 59 K CB 1.952 34.252 32.500 -0.333 0.000 1.155 59 K HN 0.745 nan 8.250 nan 0.000 0.428 60 H N 1.851 120.592 119.070 -0.548 0.000 2.529 60 H HA 0.356 4.919 4.556 0.012 0.000 0.348 60 H C -0.844 174.095 175.328 -0.649 0.000 1.079 60 H CA -0.431 55.361 56.048 -0.426 0.000 1.198 60 H CB 1.202 30.850 29.762 -0.190 0.000 1.521 60 H HN 0.456 nan 8.280 nan 0.000 0.514 61 Y N 0.916 121.276 120.300 0.101 0.000 2.446 61 Y HA 0.264 4.822 4.550 0.013 0.000 0.345 61 Y C 0.401 176.345 175.900 0.074 0.000 0.984 61 Y CA -1.024 57.106 58.100 0.050 0.000 1.058 61 Y CB 1.912 40.355 38.460 -0.028 0.000 1.220 61 Y HN 0.242 nan 8.280 nan 0.000 0.455 62 K N 3.946 124.468 120.400 0.202 0.000 2.201 62 K HA 0.454 4.781 4.320 0.013 0.000 0.278 62 K C -0.857 175.829 176.600 0.143 0.000 1.027 62 K CA -0.302 56.073 56.287 0.147 0.000 0.909 62 K CB 1.496 34.051 32.500 0.091 0.000 1.062 62 K HN 0.661 nan 8.250 nan 0.000 0.465 63 I N 4.882 125.552 120.570 0.166 0.000 2.328 63 I HA 0.189 4.367 4.170 0.013 0.000 0.287 63 I C 0.334 176.492 176.117 0.068 0.000 1.012 63 I CA -0.798 60.603 61.300 0.169 0.000 1.195 63 I CB 0.805 38.997 38.000 0.320 0.000 1.350 63 I HN 0.199 nan 8.210 nan 0.000 0.464 64 R N 4.517 124.891 120.500 -0.210 0.000 2.459 64 R HA 0.435 4.783 4.340 0.013 0.000 0.281 64 R C -0.342 175.701 176.300 -0.430 0.000 1.050 64 R CA -0.859 54.999 56.100 -0.403 0.000 1.055 64 R CB 1.058 30.914 30.300 -0.740 0.000 1.045 64 R HN 0.355 nan 8.270 nan 0.000 0.495 65 K N 2.590 122.779 120.400 -0.352 0.000 2.545 65 K HA 0.347 4.675 4.320 0.013 0.000 0.252 65 K C -0.979 175.433 176.600 -0.313 0.000 0.948 65 K CA -0.298 55.710 56.287 -0.464 0.000 0.827 65 K CB 0.731 32.980 32.500 -0.418 0.000 1.128 65 K HN 0.473 nan 8.250 nan 0.000 0.429 66 L N 3.528 124.594 121.223 -0.262 0.000 2.421 66 L HA 0.314 4.662 4.340 0.013 0.000 0.263 66 L C 0.442 177.240 176.870 -0.119 0.000 1.122 66 L CA -0.444 54.329 54.840 -0.112 0.000 0.804 66 L CB 1.009 43.062 42.059 -0.009 0.000 1.150 66 L HN 0.762 nan 8.230 nan 0.000 0.457 67 D N -0.895 119.466 120.400 -0.064 0.000 2.183 67 D HA -0.120 4.528 4.640 0.013 0.000 0.203 67 D C 1.818 178.100 176.300 -0.030 0.000 0.969 67 D CA 0.903 54.876 54.000 -0.046 0.000 0.842 67 D CB 0.127 40.911 40.800 -0.027 0.000 0.957 67 D HN 0.496 nan 8.370 nan 0.000 0.484 68 S N -0.524 115.163 115.700 -0.021 0.000 2.537 68 S HA 0.058 4.536 4.470 0.013 0.000 0.240 68 S C 1.943 176.541 174.600 -0.003 0.000 0.981 68 S CA 0.760 58.956 58.200 -0.006 0.000 0.948 68 S CB -0.137 63.065 63.200 0.003 0.000 0.759 68 S HN 0.526 nan 8.310 nan 0.000 0.531 69 G N 0.861 109.642 108.800 -0.032 0.000 2.313 69 G HA2 -0.148 3.819 3.960 0.013 0.000 0.215 69 G HA3 -0.148 3.819 3.960 0.013 0.000 0.215 69 G C 0.375 175.250 174.900 -0.041 0.000 1.023 69 G CA -0.310 44.777 45.100 -0.020 0.000 0.626 69 G HN 0.909 nan 8.290 nan 0.000 0.503 70 G N 0.138 108.940 108.800 0.004 0.000 2.554 70 G HA2 0.483 4.450 3.960 0.013 0.000 0.238 70 G HA3 0.483 4.450 3.960 0.013 0.000 0.238 70 G C -0.534 174.351 174.900 -0.025 0.000 1.259 70 G CA 0.020 45.178 45.100 0.096 0.000 0.843 70 G HN 0.409 nan 8.290 nan 0.000 0.582 71 F N 0.681 120.758 119.950 0.213 0.000 2.495 71 F HA 0.623 5.157 4.527 0.011 0.000 0.327 71 F C -0.136 175.862 175.800 0.331 0.000 1.103 71 F CA -0.440 57.675 58.000 0.192 0.000 0.949 71 F CB 2.207 41.338 39.000 0.219 0.000 1.142 71 F HN 0.655 nan 8.300 nan 0.000 0.457 72 Y N 0.466 120.981 120.300 0.359 0.000 2.662 72 Y HA 0.597 5.154 4.550 0.011 0.000 0.334 72 Y C -0.932 175.109 175.900 0.234 0.000 1.185 72 Y CA -1.452 56.830 58.100 0.302 0.000 1.074 72 Y CB 0.522 39.069 38.460 0.144 0.000 1.330 72 Y HN 0.428 nan 8.280 nan 0.000 0.458 73 I N 0.437 121.272 120.570 0.443 0.000 2.947 73 I HA 0.067 4.245 4.170 0.013 0.000 0.263 73 I C 0.684 177.043 176.117 0.404 0.000 1.130 73 I CA 0.833 62.300 61.300 0.278 0.000 1.448 73 I CB 0.602 38.648 38.000 0.078 0.000 1.222 73 I HN 0.752 nan 8.210 nan 0.000 0.453 74 T N -0.244 114.534 114.554 0.372 0.000 2.779 74 T HA 0.164 4.521 4.350 0.013 0.000 0.280 74 T C 1.178 175.854 174.700 -0.041 0.000 0.987 74 T CA -0.210 62.010 62.100 0.199 0.000 0.966 74 T CB 1.263 70.193 68.868 0.103 0.000 0.933 74 T HN 0.281 nan 8.240 nan 0.000 0.442 75 S N 4.985 120.448 115.700 -0.395 0.000 2.440 75 S HA -0.129 4.348 4.470 0.013 0.000 0.238 75 S C 1.698 176.005 174.600 -0.487 0.000 1.010 75 S CA 0.666 58.302 58.200 -0.941 0.000 0.972 75 S CB -0.341 62.457 63.200 -0.669 0.000 0.774 75 S HN 0.828 nan 8.310 nan 0.000 0.501 76 R N 0.834 121.178 120.500 -0.259 0.000 2.276 76 R HA 0.101 4.449 4.340 0.013 0.000 0.203 76 R C -0.019 176.151 176.300 -0.217 0.000 1.017 76 R CA 0.877 56.860 56.100 -0.195 0.000 1.010 76 R CB -0.181 30.049 30.300 -0.116 0.000 0.900 76 R HN 0.332 nan 8.270 nan 0.000 0.469 77 T N 1.667 116.084 114.554 -0.230 0.000 3.068 77 T HA 0.240 4.598 4.350 0.013 0.000 0.364 77 T C -0.623 173.805 174.700 -0.454 0.000 1.161 77 T CA -0.524 61.369 62.100 -0.344 0.000 1.155 77 T CB 1.390 70.128 68.868 -0.217 0.000 1.060 77 T HN 0.046 nan 8.240 nan 0.000 0.513 78 Q N 1.831 121.260 119.800 -0.618 0.000 2.248 78 Q HA 0.763 5.111 4.340 0.013 0.000 0.263 78 Q C -1.107 174.284 176.000 -1.014 0.000 1.007 78 Q CA -0.900 54.602 55.803 -0.501 0.000 0.877 78 Q CB 1.962 30.595 28.738 -0.175 0.000 1.315 78 Q HN 0.483 nan 8.270 nan 0.000 0.454 79 F N -0.035 119.982 119.950 0.112 0.000 2.588 79 F HA 0.334 4.867 4.527 0.009 0.000 0.314 79 F C 0.922 176.844 175.800 0.203 0.000 1.069 79 F CA -0.982 57.074 58.000 0.094 0.000 0.931 79 F CB 1.243 40.273 39.000 0.049 0.000 1.260 79 F HN 0.403 nan 8.300 nan 0.000 0.465 80 N N 0.222 119.104 118.700 0.303 0.000 2.494 80 N HA -0.023 4.724 4.740 0.013 0.000 0.182 80 N C -0.139 175.570 175.510 0.332 0.000 1.076 80 N CA 0.581 53.792 53.050 0.268 0.000 0.908 80 N CB 0.143 38.727 38.487 0.162 0.000 0.967 80 N HN 0.607 nan 8.380 nan 0.000 0.449 81 S N -1.455 114.384 115.700 0.233 0.000 2.588 81 S HA 0.300 4.778 4.470 0.013 0.000 0.269 81 S C 0.423 174.733 174.600 -0.483 0.000 1.157 81 S CA -0.808 57.321 58.200 -0.120 0.000 0.824 81 S CB 1.211 64.386 63.200 -0.043 0.000 1.126 81 S HN -0.106 nan 8.310 nan 0.000 0.464 82 L N 1.313 121.930 121.223 -1.009 0.000 2.093 82 L HA 0.060 4.407 4.340 0.013 0.000 0.208 82 L C 2.465 179.161 176.870 -0.290 0.000 1.085 82 L CA 2.066 56.470 54.840 -0.726 0.000 0.755 82 L CB -1.211 40.481 42.059 -0.612 0.000 0.904 82 L HN 0.873 nan 8.230 nan 0.000 0.435 83 Q N -0.643 119.099 119.800 -0.097 0.000 2.096 83 Q HA -0.235 4.113 4.340 0.013 0.000 0.204 83 Q C 2.254 178.204 176.000 -0.084 0.000 0.982 83 Q CA 2.069 57.907 55.803 0.058 0.000 0.850 83 Q CB -0.320 28.498 28.738 0.133 0.000 0.901 83 Q HN 0.603 nan 8.270 nan 0.000 0.422 84 Q N -0.198 119.544 119.800 -0.096 0.000 2.167 84 Q HA -0.073 4.274 4.340 0.013 0.000 0.202 84 Q C 2.068 177.799 176.000 -0.450 0.000 0.970 84 Q CA 0.858 56.596 55.803 -0.109 0.000 0.855 84 Q CB -0.134 28.655 28.738 0.084 0.000 0.911 84 Q HN 0.388 nan 8.270 nan 0.000 0.438 85 L N 0.027 120.894 121.223 -0.592 0.000 2.027 85 L HA -0.172 4.175 4.340 0.013 0.000 0.206 85 L C 2.130 178.674 176.870 -0.543 0.000 1.074 85 L CA 0.947 55.189 54.840 -0.996 0.000 0.745 85 L CB -0.150 41.675 42.059 -0.391 0.000 0.898 85 L HN 0.028 nan 8.230 nan 0.000 0.433 86 V N 0.335 119.984 119.914 -0.442 0.000 2.343 86 V HA -0.302 3.826 4.120 0.013 0.000 0.247 86 V C 2.821 178.703 176.094 -0.353 0.000 1.051 86 V CA 1.729 63.738 62.300 -0.486 0.000 1.036 86 V CB -1.017 30.329 31.823 -0.795 0.000 0.654 86 V HN 0.620 nan 8.190 nan 0.000 0.451 87 A N -1.111 121.556 122.820 -0.256 0.000 1.933 87 A HA -0.271 4.057 4.320 0.013 0.000 0.218 87 A C 2.144 179.642 177.584 -0.143 0.000 1.175 87 A CA 2.081 54.027 52.037 -0.151 0.000 0.628 87 A CB -0.735 18.224 19.000 -0.068 0.000 0.814 87 A HN 0.681 nan 8.150 nan 0.000 0.444 88 Y N -1.112 118.965 120.300 -0.372 0.000 2.163 88 Y HA -0.230 4.326 4.550 0.011 0.000 0.288 88 Y C 1.989 177.703 175.900 -0.309 0.000 1.136 88 Y CA 1.953 59.842 58.100 -0.353 0.000 1.147 88 Y CB -0.365 37.685 38.460 -0.683 0.000 0.987 88 Y HN 0.364 nan 8.280 nan 0.000 0.509 89 Y N -0.488 119.771 120.300 -0.069 0.000 2.616 89 Y HA -0.094 4.464 4.550 0.013 0.000 0.296 89 Y C 2.329 178.078 175.900 -0.251 0.000 1.154 89 Y CA 0.830 58.843 58.100 -0.143 0.000 1.325 89 Y CB -0.013 38.344 38.460 -0.171 0.000 1.007 89 Y HN 0.092 nan 8.280 nan 0.000 0.542 90 S N -0.746 114.852 115.700 -0.170 0.000 2.527 90 S HA -0.025 4.453 4.470 0.013 0.000 0.222 90 S C 1.734 176.230 174.600 -0.174 0.000 0.985 90 S CA 0.566 58.658 58.200 -0.179 0.000 0.921 90 S CB 0.097 63.195 63.200 -0.169 0.000 0.772 90 S HN 0.321 nan 8.310 nan 0.000 0.529 91 K N 0.371 120.626 120.400 -0.243 0.000 2.350 91 K HA 0.209 4.537 4.320 0.013 0.000 0.196 91 K C -0.006 176.259 176.600 -0.558 0.000 1.084 91 K CA 0.491 56.552 56.287 -0.376 0.000 0.967 91 K CB 0.273 32.518 32.500 -0.425 0.000 0.950 91 K HN 0.413 nan 8.250 nan 0.000 0.512 92 H N -0.529 118.287 119.070 -0.424 0.000 2.505 92 H HA 0.357 4.920 4.556 0.012 0.000 0.338 92 H C 0.433 175.673 175.328 -0.147 0.000 1.057 92 H CA -0.215 55.620 56.048 -0.356 0.000 1.202 92 H CB 2.240 31.631 29.762 -0.619 0.000 1.466 92 H HN -0.003 nan 8.280 nan 0.000 0.499 93 A N 2.988 125.801 122.820 -0.010 0.000 1.930 93 A HA -0.096 4.231 4.320 0.013 0.000 0.215 93 A C 0.748 178.390 177.584 0.095 0.000 1.176 93 A CA 1.099 53.133 52.037 -0.006 0.000 0.632 93 A CB -0.031 18.913 19.000 -0.093 0.000 0.819 93 A HN 0.898 nan 8.150 nan 0.000 0.445 94 D N -2.070 118.403 120.400 0.122 0.000 3.771 94 D HA -0.218 4.430 4.640 0.013 0.000 0.145 94 D C 1.196 177.546 176.300 0.082 0.000 0.892 94 D CA 2.259 56.351 54.000 0.154 0.000 1.080 94 D CB -1.471 39.520 40.800 0.318 0.000 0.498 94 D HN 0.520 nan 8.370 nan 0.000 0.499 95 G N 0.065 108.906 108.800 0.068 0.000 3.042 95 G HA2 0.397 4.364 3.960 0.013 0.000 0.212 95 G HA3 0.397 4.364 3.960 0.013 0.000 0.212 95 G C 0.668 175.528 174.900 -0.066 0.000 1.166 95 G CA -0.091 45.018 45.100 0.014 0.000 0.767 95 G HN 0.294 nan 8.290 nan 0.000 0.546 96 L N 0.493 121.613 121.223 -0.172 0.000 2.453 96 L HA 0.112 4.460 4.340 0.013 0.000 0.261 96 L C 2.357 179.202 176.870 -0.043 0.000 1.179 96 L CA -0.910 53.735 54.840 -0.325 0.000 0.813 96 L CB 1.001 42.777 42.059 -0.473 0.000 1.110 96 L HN 0.273 nan 8.230 nan 0.000 0.466 97 C N -1.230 118.134 119.300 0.106 0.000 2.419 97 C HA -0.018 4.450 4.460 0.013 0.000 0.283 97 C C 0.878 175.967 174.990 0.164 0.000 1.373 97 C CA 0.234 59.345 59.018 0.154 0.000 1.781 97 C CB -1.250 26.611 27.740 0.202 0.000 1.886 97 C HN 0.844 nan 8.230 nan 0.000 0.520 98 H N 0.319 119.397 119.070 0.013 0.000 3.024 98 H HA 0.327 4.890 4.556 0.012 0.000 0.324 98 H C -0.842 174.469 175.328 -0.029 0.000 1.347 98 H CA -0.433 55.619 56.048 0.006 0.000 1.182 98 H CB 1.342 31.122 29.762 0.031 0.000 1.889 98 H HN 0.489 nan 8.280 nan 0.000 0.528 99 R N 3.043 123.388 120.500 -0.258 0.000 2.694 99 R HA 0.320 4.668 4.340 0.013 0.000 0.268 99 R C -0.367 175.981 176.300 0.080 0.000 1.061 99 R CA -0.524 55.517 56.100 -0.098 0.000 1.133 99 R CB 0.549 30.739 30.300 -0.183 0.000 1.020 99 R HN 0.264 nan 8.270 nan 0.000 0.475 100 L N 3.024 124.193 121.223 -0.089 0.000 2.455 100 L HA 0.081 4.429 4.340 0.013 0.000 0.272 100 L C 1.291 178.143 176.870 -0.030 0.000 1.174 100 L CA 0.002 54.711 54.840 -0.218 0.000 0.869 100 L CB 1.010 42.568 42.059 -0.834 0.000 1.130 100 L HN 1.062 nan 8.230 nan 0.000 0.474 101 T N -2.091 112.553 114.554 0.150 0.000 3.238 101 T HA 0.065 4.423 4.350 0.013 0.000 0.242 101 T C 0.712 175.561 174.700 0.248 0.000 0.980 101 T CA 0.291 62.493 62.100 0.170 0.000 1.235 101 T CB 0.598 69.546 68.868 0.134 0.000 1.069 101 T HN 0.504 nan 8.240 nan 0.000 0.407 102 T N 2.057 116.781 114.554 0.283 0.000 2.861 102 T HA 0.607 4.965 4.350 0.013 0.000 0.287 102 T C -0.770 173.983 174.700 0.088 0.000 1.003 102 T CA -0.639 61.574 62.100 0.189 0.000 0.977 102 T CB 1.578 70.499 68.868 0.087 0.000 0.996 102 T HN 0.244 nan 8.240 nan 0.000 0.448 103 V N 4.319 124.207 119.914 -0.043 0.000 2.572 103 V HA 0.152 4.280 4.120 0.013 0.000 0.291 103 V C 1.395 177.408 176.094 -0.136 0.000 1.039 103 V CA -0.713 61.401 62.300 -0.310 0.000 1.055 103 V CB 0.431 32.207 31.823 -0.078 0.000 0.969 103 V HN 1.137 nan 8.190 nan 0.000 0.482 104 C N 8.920 128.098 119.300 -0.205 0.000 2.590 104 C HA 0.204 4.672 4.460 0.013 0.000 0.411 104 C C -1.656 173.392 174.990 0.096 0.000 1.420 104 C CA -1.042 57.920 59.018 -0.093 0.000 1.643 104 C CB -0.441 27.136 27.740 -0.272 0.000 2.528 104 C HN 0.766 nan 8.230 nan 0.000 0.606 105 P HA 0.245 nan 4.420 nan 0.000 0.271 105 P C -0.058 177.325 177.300 0.138 0.000 1.218 105 P CA 0.094 63.248 63.100 0.090 0.000 0.780 105 P CB 0.617 32.342 31.700 0.042 0.000 0.901 106 T N 0.000 114.631 114.554 0.129 0.000 3.816 106 T HA 0.000 4.358 4.350 0.013 0.000 0.228 106 T CA 0.000 62.178 62.100 0.131 0.000 1.349 106 T CB 0.000 68.902 68.868 0.057 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658