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 1vqy_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXIVEERIYR IRGGKXQEYL KLVREEGIAI QAPILGNLIG YFVTDIGPLS DATA SEQUENCE QVIHXWGYAS LDDRAERRGK LAEDQRWQAF IPRLSVLIES SENRILLPTD DATA SEQUENCE FSPLR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.339 175.328 0.018 0.000 0.993 0 H CA 0.000 56.052 56.048 0.007 0.000 1.023 0 H CB 0.000 29.767 29.762 0.009 0.000 1.292 3 V N 2.997 122.971 119.914 0.101 0.000 2.448 3 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 3 V C -0.263 175.914 176.094 0.137 0.000 1.025 3 V CA -0.363 61.999 62.300 0.104 0.000 0.859 3 V CB 1.518 33.367 31.823 0.043 0.000 0.988 3 V HN 0.851 nan 8.190 nan 0.000 0.431 4 E N 3.682 124.011 120.200 0.215 0.000 2.174 4 E HA 0.356 4.706 4.350 -0.000 0.000 0.282 4 E C -0.627 176.066 176.600 0.155 0.000 0.992 4 E CA -0.405 56.118 56.400 0.205 0.000 0.803 4 E CB 1.213 31.098 29.700 0.308 0.000 1.090 4 E HN 0.777 nan 8.360 nan 0.000 0.396 5 E N 4.767 125.010 120.200 0.073 0.000 2.151 5 E HA 0.269 4.619 4.350 -0.000 0.000 0.275 5 E C -0.928 175.651 176.600 -0.036 0.000 0.936 5 E CA -0.630 55.775 56.400 0.008 0.000 0.777 5 E CB 0.905 30.601 29.700 -0.007 0.000 1.108 5 E HN 0.406 nan 8.360 nan 0.000 0.401 6 R N 4.057 124.451 120.500 -0.177 0.000 2.514 6 R HA 0.554 4.894 4.340 -0.000 0.000 0.301 6 R C -0.682 175.404 176.300 -0.355 0.000 0.962 6 R CA -0.713 55.213 56.100 -0.291 0.000 0.882 6 R CB 1.391 31.342 30.300 -0.582 0.000 1.143 6 R HN 0.493 nan 8.270 nan 0.000 0.452 7 I N 3.487 123.990 120.570 -0.112 0.000 2.497 7 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 7 I C -1.197 175.061 176.117 0.235 0.000 1.060 7 I CA -0.773 60.517 61.300 -0.016 0.000 1.071 7 I CB 1.104 39.119 38.000 0.024 0.000 1.216 7 I HN 0.361 nan 8.210 nan 0.000 0.442 8 Y N 3.168 123.494 120.300 0.043 0.000 2.409 8 Y HA 0.616 5.166 4.550 -0.000 0.000 0.339 8 Y C 0.364 176.250 175.900 -0.024 0.000 1.033 8 Y CA -1.493 56.621 58.100 0.023 0.000 1.094 8 Y CB 1.640 40.121 38.460 0.035 0.000 1.210 8 Y HN 0.368 nan 8.280 nan 0.000 0.456 9 R N 4.138 124.716 120.500 0.130 0.000 2.229 9 R HA 0.592 4.932 4.340 -0.000 0.000 0.332 9 R C -0.826 175.477 176.300 0.006 0.000 0.989 9 R CA -0.461 55.667 56.100 0.047 0.000 0.842 9 R CB -0.504 29.816 30.300 0.033 0.000 1.119 9 R HN 0.582 nan 8.270 nan 0.000 0.456 10 I N 4.384 124.937 120.570 -0.028 0.000 2.440 10 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 10 I C 1.086 177.195 176.117 -0.014 0.000 0.995 10 I CA -0.864 60.401 61.300 -0.057 0.000 1.306 10 I CB 1.208 39.134 38.000 -0.122 0.000 1.407 10 I HN 0.641 nan 8.210 nan 0.000 0.501 11 R N 2.951 123.450 120.500 -0.002 0.000 2.640 11 R HA 0.157 4.497 4.340 -0.000 0.000 0.270 11 R C 0.605 176.914 176.300 0.014 0.000 1.024 11 R CA -0.086 56.019 56.100 0.008 0.000 1.085 11 R CB 0.072 30.379 30.300 0.011 0.000 0.963 11 R HN 0.857 nan 8.270 nan 0.000 0.426 12 G N 0.447 109.255 108.800 0.013 0.000 2.272 12 G HA2 0.280 4.240 3.960 -0.000 0.000 0.247 12 G HA3 0.280 4.240 3.960 -0.000 0.000 0.247 12 G C 1.023 175.935 174.900 0.020 0.000 1.272 12 G CA 0.263 45.372 45.100 0.016 0.000 0.921 12 G HN 0.810 nan 8.290 nan 0.000 0.495 13 G N 1.444 110.259 108.800 0.025 0.000 2.199 13 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 13 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 13 G C 0.690 175.613 174.900 0.038 0.000 0.982 13 G CA 0.847 45.964 45.100 0.028 0.000 0.632 13 G HN 0.766 nan 8.290 nan 0.000 0.529 17 E N 0.541 120.799 120.200 0.097 0.000 2.058 17 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 17 E C 1.767 178.433 176.600 0.110 0.000 0.997 17 E CA 1.529 57.980 56.400 0.084 0.000 0.801 17 E CB -0.069 29.676 29.700 0.076 0.000 0.746 17 E HN 0.284 nan 8.360 nan 0.000 0.450 18 Y N 0.810 121.139 120.300 0.049 0.000 2.181 18 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 18 Y C 1.867 177.816 175.900 0.082 0.000 1.146 18 Y CA 1.700 59.846 58.100 0.076 0.000 1.164 18 Y CB -0.099 38.426 38.460 0.108 0.000 0.982 18 Y HN 0.043 nan 8.280 nan 0.000 0.515 19 L N 0.159 121.494 121.223 0.187 0.000 2.109 19 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 19 L C 2.634 179.475 176.870 -0.047 0.000 1.086 19 L CA 1.527 56.404 54.840 0.062 0.000 0.760 19 L CB -0.566 41.556 42.059 0.105 0.000 0.910 19 L HN 0.143 nan 8.230 nan 0.000 0.437 20 K N 0.757 121.153 120.400 -0.007 0.000 2.032 20 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 20 K C 2.170 178.763 176.600 -0.012 0.000 1.048 20 K CA 1.480 57.760 56.287 -0.012 0.000 0.927 20 K CB -0.133 32.373 32.500 0.010 0.000 0.712 20 K HN 0.211 nan 8.250 nan 0.000 0.441 21 L N 0.487 121.713 121.223 0.005 0.000 2.012 21 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 21 L C 2.425 179.379 176.870 0.139 0.000 1.073 21 L CA 1.019 55.933 54.840 0.123 0.000 0.748 21 L CB -0.373 41.742 42.059 0.094 0.000 0.891 21 L HN 0.043 nan 8.230 nan 0.000 0.431 22 V N -0.379 119.521 119.914 -0.023 0.000 2.307 22 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 22 V C 2.634 178.623 176.094 -0.176 0.000 1.045 22 V CA 1.837 64.068 62.300 -0.114 0.000 1.024 22 V CB -0.651 30.995 31.823 -0.294 0.000 0.651 22 V HN 0.445 nan 8.190 nan 0.000 0.449 23 R N 0.190 120.590 120.500 -0.167 0.000 2.073 23 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 23 R C 2.161 178.394 176.300 -0.112 0.000 1.134 23 R CA 2.068 58.078 56.100 -0.149 0.000 0.952 23 R CB -0.110 30.121 30.300 -0.115 0.000 0.850 23 R HN 0.617 nan 8.270 nan 0.000 0.433 24 E N -1.173 118.977 120.200 -0.083 0.000 2.276 24 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 24 E C 1.197 177.745 176.600 -0.087 0.000 0.983 24 E CA 0.721 57.082 56.400 -0.064 0.000 0.861 24 E CB 0.510 30.192 29.700 -0.030 0.000 0.817 24 E HN 0.473 nan 8.360 nan 0.000 0.485 25 E N -0.630 119.481 120.200 -0.148 0.000 3.203 25 E HA 0.081 4.431 4.350 -0.000 0.000 0.200 25 E C 1.967 178.254 176.600 -0.522 0.000 1.089 25 E CA 0.373 56.610 56.400 -0.271 0.000 1.430 25 E CB -0.044 29.520 29.700 -0.226 0.000 1.328 25 E HN 0.133 nan 8.360 nan 0.000 0.580 26 G N 1.858 110.146 108.800 -0.854 0.000 2.446 26 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 26 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 26 G C 1.537 176.332 174.900 -0.174 0.000 1.168 26 G CA 0.801 45.355 45.100 -0.910 0.000 0.771 26 G HN 0.093 nan 8.290 nan 0.000 0.551 27 I N 1.569 122.073 120.570 -0.110 0.000 2.439 27 I HA 0.083 4.253 4.170 -0.000 0.000 0.251 27 I C 2.972 179.081 176.117 -0.012 0.000 1.139 27 I CA 0.959 62.259 61.300 -0.000 0.000 1.438 27 I CB -0.243 37.717 38.000 -0.067 0.000 1.085 27 I HN 0.188 nan 8.210 nan 0.000 0.427 28 A N 0.080 122.860 122.820 -0.067 0.000 1.972 28 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 28 A C 2.277 179.840 177.584 -0.035 0.000 1.169 28 A CA 1.808 53.815 52.037 -0.051 0.000 0.635 28 A CB -0.781 18.179 19.000 -0.067 0.000 0.810 28 A HN 0.477 nan 8.150 nan 0.000 0.446 29 I N -1.488 119.058 120.570 -0.039 0.000 2.296 29 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 29 I C 2.727 178.812 176.117 -0.054 0.000 1.087 29 I CA 1.347 62.641 61.300 -0.010 0.000 1.393 29 I CB -0.335 37.709 38.000 0.072 0.000 1.093 29 I HN 0.423 nan 8.210 nan 0.000 0.421 30 Q N 1.175 120.927 119.800 -0.081 0.000 2.079 30 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 30 Q C 2.313 178.266 176.000 -0.079 0.000 0.974 30 Q CA 1.798 57.449 55.803 -0.253 0.000 0.840 30 Q CB -0.044 28.552 28.738 -0.237 0.000 0.898 30 Q HN 0.527 nan 8.270 nan 0.000 0.430 31 A N 1.297 124.183 122.820 0.109 0.000 1.858 31 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 31 A C -0.447 177.195 177.584 0.097 0.000 1.190 31 A CA 1.276 53.442 52.037 0.215 0.000 0.617 31 A CB -1.630 17.461 19.000 0.152 0.000 0.827 31 A HN 0.380 nan 8.150 nan 0.000 0.443 32 P HA -0.182 nan 4.420 nan 0.000 0.216 32 P C 1.383 178.682 177.300 -0.002 0.000 1.157 32 P CA 1.230 64.337 63.100 0.011 0.000 0.880 32 P CB -0.145 31.552 31.700 -0.005 0.000 0.791 33 I N -2.074 118.472 120.570 -0.041 0.000 2.163 33 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 33 I C 1.999 178.089 176.117 -0.046 0.000 1.081 33 I CA 1.240 62.500 61.300 -0.067 0.000 1.353 33 I CB -0.627 37.290 38.000 -0.138 0.000 1.054 33 I HN -0.114 nan 8.210 nan 0.000 0.407 34 L N 0.172 121.350 121.223 -0.076 0.000 2.179 34 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 34 L C 1.907 178.820 176.870 0.073 0.000 1.096 34 L CA 1.799 56.625 54.840 -0.024 0.000 0.779 34 L CB -0.923 40.937 42.059 -0.333 0.000 0.922 34 L HN 0.491 nan 8.230 nan 0.000 0.443 35 G N -1.004 107.850 108.800 0.090 0.000 2.308 35 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 35 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 35 G C 0.524 175.449 174.900 0.041 0.000 1.032 35 G CA 0.241 45.375 45.100 0.058 0.000 0.623 35 G HN 0.344 nan 8.290 nan 0.000 0.506 36 N N -0.043 118.687 118.700 0.049 0.000 2.716 36 N HA 0.386 5.126 4.740 -0.000 0.000 0.245 36 N C -0.541 174.936 175.510 -0.054 0.000 1.495 36 N CA -0.528 52.508 53.050 -0.022 0.000 0.759 36 N CB 0.329 38.763 38.487 -0.087 0.000 1.261 36 N HN 0.469 nan 8.380 nan 0.000 0.515 37 L N 2.678 123.821 121.223 -0.133 0.000 2.534 37 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 37 L C 0.896 177.537 176.870 -0.380 0.000 1.178 37 L CA 0.716 55.193 54.840 -0.605 0.000 0.907 37 L CB 0.114 41.800 42.059 -0.620 0.000 1.164 37 L HN 0.505 nan 8.230 nan 0.000 0.482 38 I N 3.550 123.882 120.570 -0.396 0.000 2.556 38 I HA 0.266 4.436 4.170 -0.000 0.000 0.251 38 I C 1.149 177.137 176.117 -0.216 0.000 1.105 38 I CA 0.684 61.852 61.300 -0.220 0.000 1.436 38 I CB -0.102 37.815 38.000 -0.140 0.000 1.139 38 I HN 0.748 nan 8.210 nan 0.000 0.438 39 G N -0.991 107.624 108.800 -0.307 0.000 2.646 39 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 39 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 39 G C -2.320 172.192 174.900 -0.647 0.000 1.445 39 G CA -0.201 44.619 45.100 -0.465 0.000 0.814 39 G HN -0.130 nan 8.290 nan 0.000 0.495 40 Y N 0.128 119.732 120.300 -1.159 0.000 2.362 40 Y HA 0.694 5.244 4.550 -0.000 0.000 0.326 40 Y C -1.493 173.940 175.900 -0.779 0.000 1.083 40 Y CA -1.540 56.146 58.100 -0.690 0.000 1.073 40 Y CB 1.563 39.783 38.460 -0.399 0.000 1.211 40 Y HN 0.502 nan 8.280 nan 0.000 0.433 41 F N 3.663 123.738 119.950 0.207 0.000 2.599 41 F HA 0.756 5.283 4.527 -0.000 0.000 0.311 41 F C -0.943 174.941 175.800 0.140 0.000 1.076 41 F CA -1.397 56.682 58.000 0.132 0.000 0.937 41 F CB 1.766 40.792 39.000 0.044 0.000 1.282 41 F HN 0.040 nan 8.300 nan 0.000 0.460 42 V N 1.029 121.123 119.914 0.299 0.000 2.409 42 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 42 V C -0.289 175.891 176.094 0.143 0.000 1.020 42 V CA -0.852 61.563 62.300 0.191 0.000 0.848 42 V CB 1.654 33.569 31.823 0.152 0.000 0.990 42 V HN 0.823 nan 8.190 nan 0.000 0.430 43 T N 3.166 117.778 114.554 0.098 0.000 2.888 43 T HA 0.046 4.396 4.350 -0.000 0.000 0.301 43 T C 0.844 175.573 174.700 0.048 0.000 1.001 43 T CA 0.284 62.418 62.100 0.056 0.000 1.147 43 T CB 0.984 69.873 68.868 0.034 0.000 0.931 43 T HN 0.917 nan 8.240 nan 0.000 0.541 44 D N 2.225 122.648 120.400 0.038 0.000 2.323 44 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 44 D C 0.095 176.406 176.300 0.019 0.000 0.973 44 D CA 0.391 54.410 54.000 0.031 0.000 0.890 44 D CB 0.331 41.150 40.800 0.031 0.000 1.011 44 D HN 0.565 nan 8.370 nan 0.000 0.499 45 I N -0.113 120.463 120.570 0.011 0.000 2.512 45 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 45 I C 0.449 176.565 176.117 -0.001 0.000 1.069 45 I CA -0.567 60.736 61.300 0.005 0.000 1.056 45 I CB 1.991 39.992 38.000 0.002 0.000 1.229 45 I HN 0.177 nan 8.210 nan 0.000 0.429 46 G N 6.635 115.436 108.800 0.002 0.000 2.250 46 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.196 46 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.196 46 G C -3.146 171.757 174.900 0.005 0.000 1.308 46 G CA -0.949 44.151 45.100 -0.000 0.000 1.207 46 G HN 0.390 nan 8.290 nan 0.000 0.505 47 P HA 0.557 nan 4.420 nan 0.000 0.271 47 P C -0.119 177.190 177.300 0.016 0.000 1.226 47 P CA -0.039 63.067 63.100 0.011 0.000 0.765 47 P CB 0.586 32.293 31.700 0.012 0.000 0.835 48 L N 1.309 122.541 121.223 0.017 0.000 2.358 48 L HA 0.393 4.732 4.340 -0.000 0.000 0.268 48 L C 1.088 177.971 176.870 0.021 0.000 1.032 48 L CA -0.924 53.928 54.840 0.020 0.000 0.805 48 L CB 0.933 43.003 42.059 0.018 0.000 1.253 48 L HN 0.388 nan 8.230 nan 0.000 0.452 49 S N 0.718 116.432 115.700 0.024 0.000 3.631 49 S HA -0.224 4.246 4.470 -0.000 0.000 0.366 49 S C -0.264 174.344 174.600 0.014 0.000 0.993 49 S CA 0.802 59.013 58.200 0.019 0.000 1.167 49 S CB -0.826 62.382 63.200 0.014 0.000 0.909 49 S HN 0.671 nan 8.310 nan 0.000 0.478 50 Q N 0.961 120.778 119.800 0.027 0.000 2.330 50 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 50 Q C -0.420 175.613 176.000 0.054 0.000 1.022 50 Q CA -0.658 55.166 55.803 0.035 0.000 0.796 50 Q CB 1.888 30.648 28.738 0.036 0.000 1.271 50 Q HN 0.489 nan 8.270 nan 0.000 0.450 51 V N 1.867 121.811 119.914 0.049 0.000 2.483 51 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 51 V C -0.453 175.675 176.094 0.056 0.000 1.035 51 V CA -0.713 61.647 62.300 0.099 0.000 0.896 51 V CB 1.398 33.311 31.823 0.150 0.000 0.986 51 V HN 0.763 nan 8.190 nan 0.000 0.447 52 I N 4.832 125.459 120.570 0.095 0.000 2.436 52 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 52 I C -0.083 176.028 176.117 -0.009 0.000 1.010 52 I CA -0.353 60.965 61.300 0.029 0.000 1.098 52 I CB 1.734 39.782 38.000 0.080 0.000 1.266 52 I HN 1.037 nan 8.210 nan 0.000 0.434 56 G N 1.109 109.784 108.800 -0.208 0.000 2.400 56 G HA2 0.784 4.744 3.960 -0.000 0.000 0.333 56 G HA3 0.784 4.744 3.960 -0.000 0.000 0.333 56 G C -2.106 172.517 174.900 -0.462 0.000 1.143 56 G CA -0.539 44.441 45.100 -0.201 0.000 0.914 56 G HN 0.342 nan 8.290 nan 0.000 0.480 57 Y N -0.501 119.840 120.300 0.068 0.000 2.534 57 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 57 Y C 1.041 176.956 175.900 0.025 0.000 1.031 57 Y CA -0.282 57.845 58.100 0.045 0.000 1.022 57 Y CB 2.225 40.705 38.460 0.033 0.000 1.292 57 Y HN 0.647 nan 8.280 nan 0.000 0.459 58 A N 1.249 124.182 122.820 0.189 0.000 1.930 58 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 58 A C 0.690 178.326 177.584 0.087 0.000 1.175 58 A CA 1.829 53.928 52.037 0.103 0.000 0.627 58 A CB -0.415 18.630 19.000 0.076 0.000 0.815 58 A HN 0.740 nan 8.150 nan 0.000 0.443 59 S N -3.562 112.193 115.700 0.093 0.000 2.643 59 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 59 S C 0.273 174.873 174.600 0.001 0.000 1.166 59 S CA -0.384 57.841 58.200 0.042 0.000 0.815 59 S CB 0.510 63.721 63.200 0.018 0.000 1.139 59 S HN 0.070 nan 8.310 nan 0.000 0.472 60 L N 1.040 122.247 121.223 -0.026 0.000 2.217 60 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 60 L C 2.089 178.895 176.870 -0.107 0.000 1.107 60 L CA 1.661 56.454 54.840 -0.078 0.000 0.783 60 L CB -0.417 41.611 42.059 -0.051 0.000 0.919 60 L HN 0.913 nan 8.230 nan 0.000 0.442 61 D N -1.507 118.852 120.400 -0.069 0.000 2.305 61 D HA -0.196 4.444 4.640 -0.000 0.000 0.206 61 D C 1.609 177.864 176.300 -0.075 0.000 0.974 61 D CA 0.723 54.681 54.000 -0.070 0.000 0.871 61 D CB -0.166 40.609 40.800 -0.042 0.000 0.947 61 D HN 0.215 nan 8.370 nan 0.000 0.516 62 D N 0.922 121.287 120.400 -0.058 0.000 2.117 62 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 62 D C 2.176 178.402 176.300 -0.123 0.000 0.987 62 D CA 1.345 55.323 54.000 -0.037 0.000 0.829 62 D CB -0.063 40.759 40.800 0.036 0.000 0.961 62 D HN 0.145 nan 8.370 nan 0.000 0.460 63 R N -0.040 120.277 120.500 -0.306 0.000 2.083 63 R HA -0.158 4.181 4.340 -0.000 0.000 0.237 63 R C 2.138 178.160 176.300 -0.464 0.000 1.137 63 R CA 1.682 57.304 56.100 -0.798 0.000 0.951 63 R CB -0.422 29.282 30.300 -0.993 0.000 0.851 63 R HN 0.209 nan 8.270 nan 0.000 0.434 64 A N 0.278 122.931 122.820 -0.277 0.000 1.930 64 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 64 A C 2.059 179.564 177.584 -0.133 0.000 1.175 64 A CA 1.730 53.658 52.037 -0.181 0.000 0.627 64 A CB -0.689 18.237 19.000 -0.123 0.000 0.815 64 A HN 0.506 nan 8.150 nan 0.000 0.443 65 E N -0.121 120.012 120.200 -0.110 0.000 2.077 65 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 65 E C 2.315 178.872 176.600 -0.072 0.000 0.989 65 E CA 1.631 57.988 56.400 -0.071 0.000 0.800 65 E CB -0.412 29.260 29.700 -0.048 0.000 0.746 65 E HN 0.746 nan 8.360 nan 0.000 0.452 66 R N -0.637 119.813 120.500 -0.083 0.000 2.062 66 R HA 0.134 4.474 4.340 -0.000 0.000 0.229 66 R C 2.955 179.187 176.300 -0.114 0.000 1.128 66 R CA 1.517 57.581 56.100 -0.060 0.000 0.960 66 R CB -0.292 30.031 30.300 0.039 0.000 0.855 66 R HN 0.183 nan 8.270 nan 0.000 0.432 67 R N -0.198 120.203 120.500 -0.164 0.000 2.120 67 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 67 R C 2.279 178.505 176.300 -0.124 0.000 1.123 67 R CA 1.276 57.270 56.100 -0.177 0.000 0.975 67 R CB -0.370 29.814 30.300 -0.193 0.000 0.866 67 R HN 0.353 nan 8.270 nan 0.000 0.446 68 G N 0.731 109.473 108.800 -0.095 0.000 2.421 68 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 68 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 68 G C 1.606 176.478 174.900 -0.048 0.000 1.171 68 G CA 0.453 45.519 45.100 -0.057 0.000 0.775 68 G HN 0.137 nan 8.290 nan 0.000 0.543 69 K N -0.182 120.182 120.400 -0.059 0.000 2.103 69 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 69 K C 2.477 179.036 176.600 -0.067 0.000 1.048 69 K CA 1.131 57.388 56.287 -0.050 0.000 0.930 69 K CB -0.729 31.742 32.500 -0.048 0.000 0.716 69 K HN 0.331 nan 8.250 nan 0.000 0.444 70 L N 0.747 121.888 121.223 -0.137 0.000 2.027 70 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 70 L C 2.364 179.178 176.870 -0.094 0.000 1.074 70 L CA 2.240 56.928 54.840 -0.254 0.000 0.745 70 L CB -1.042 40.716 42.059 -0.501 0.000 0.898 70 L HN 0.247 nan 8.230 nan 0.000 0.433 71 A N -0.298 122.519 122.820 -0.005 0.000 2.024 71 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 71 A C 2.023 179.697 177.584 0.150 0.000 1.164 71 A CA 1.834 53.957 52.037 0.143 0.000 0.643 71 A CB -0.703 18.345 19.000 0.081 0.000 0.806 71 A HN 0.767 nan 8.150 nan 0.000 0.451 72 E N -0.334 119.917 120.200 0.086 0.000 2.481 72 E HA 0.118 4.468 4.350 -0.000 0.000 0.198 72 E C -0.265 176.385 176.600 0.084 0.000 1.027 72 E CA -0.087 56.358 56.400 0.075 0.000 0.900 72 E CB -0.346 29.378 29.700 0.039 0.000 0.993 72 E HN 0.492 nan 8.360 nan 0.000 0.482 73 D N 1.528 121.993 120.400 0.107 0.000 2.417 73 D HA -0.028 4.612 4.640 -0.000 0.000 0.250 73 D C 0.929 177.326 176.300 0.162 0.000 1.166 73 D CA 0.170 54.240 54.000 0.117 0.000 0.881 73 D CB 1.126 41.995 40.800 0.114 0.000 1.164 73 D HN 0.028 nan 8.370 nan 0.000 0.467 74 Q N 2.435 122.302 119.800 0.111 0.000 2.124 74 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 74 Q C 1.797 177.867 176.000 0.117 0.000 0.977 74 Q CA 1.062 56.923 55.803 0.098 0.000 0.850 74 Q CB 0.181 28.957 28.738 0.064 0.000 0.901 74 Q HN 0.508 nan 8.270 nan 0.000 0.429 75 R N -0.350 120.232 120.500 0.136 0.000 2.090 75 R HA -0.110 4.230 4.340 -0.000 0.000 0.228 75 R C 2.016 178.452 176.300 0.227 0.000 1.110 75 R CA 1.096 57.283 56.100 0.144 0.000 0.973 75 R CB -0.309 30.060 30.300 0.114 0.000 0.869 75 R HN 0.453 nan 8.270 nan 0.000 0.440 76 W N 2.221 123.566 121.300 0.075 0.000 2.388 76 W HA -0.186 4.474 4.660 -0.000 0.000 0.294 76 W C 1.417 178.022 176.519 0.142 0.000 1.212 76 W CA 1.325 58.748 57.345 0.131 0.000 1.271 76 W CB 0.025 29.535 29.460 0.083 0.000 1.126 76 W HN 0.209 nan 8.180 nan 0.000 0.535 77 Q N 0.069 119.968 119.800 0.166 0.000 2.181 77 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 77 Q C 2.418 178.397 176.000 -0.035 0.000 0.980 77 Q CA 1.907 57.732 55.803 0.037 0.000 0.862 77 Q CB -0.403 28.383 28.738 0.081 0.000 0.905 77 Q HN 0.256 nan 8.270 nan 0.000 0.429 78 A N -0.211 122.616 122.820 0.011 0.000 1.970 78 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 78 A C 1.706 179.268 177.584 -0.036 0.000 1.170 78 A CA 0.571 52.606 52.037 -0.002 0.000 0.645 78 A CB -0.362 18.662 19.000 0.040 0.000 0.816 78 A HN 0.429 nan 8.150 nan 0.000 0.447 79 F N -0.183 119.641 119.950 -0.211 0.000 2.179 79 F HA 0.042 4.569 4.527 -0.000 0.000 0.292 79 F C 1.721 177.272 175.800 -0.416 0.000 1.089 79 F CA 1.106 58.939 58.000 -0.279 0.000 1.295 79 F CB -0.171 38.670 39.000 -0.264 0.000 1.041 79 F HN 0.169 nan 8.300 nan 0.000 0.487 80 I N 1.553 121.699 120.570 -0.707 0.000 2.286 80 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 80 I C -1.077 174.740 176.117 -0.501 0.000 1.115 80 I CA 1.293 62.112 61.300 -0.801 0.000 1.392 80 I CB -1.388 36.080 38.000 -0.887 0.000 1.065 80 I HN 0.007 nan 8.210 nan 0.000 0.418 81 P HA -0.140 nan 4.420 nan 0.000 0.218 81 P C 1.512 178.654 177.300 -0.263 0.000 1.148 81 P CA 1.558 64.511 63.100 -0.244 0.000 0.822 81 P CB -0.125 31.471 31.700 -0.173 0.000 0.784 82 R N -1.407 118.873 120.500 -0.367 0.000 2.153 82 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 82 R C 2.066 178.150 176.300 -0.361 0.000 1.072 82 R CA 0.640 56.538 56.100 -0.336 0.000 0.990 82 R CB -0.817 29.271 30.300 -0.353 0.000 0.889 82 R HN 0.186 nan 8.270 nan 0.000 0.452 83 L N 0.205 121.111 121.223 -0.529 0.000 2.127 83 L HA 0.004 4.344 4.340 -0.000 0.000 0.203 83 L C 1.957 178.757 176.870 -0.115 0.000 1.080 83 L CA 1.490 56.120 54.840 -0.350 0.000 0.768 83 L CB -0.100 41.668 42.059 -0.486 0.000 0.924 83 L HN -0.040 nan 8.230 nan 0.000 0.444 84 S N -1.265 114.337 115.700 -0.163 0.000 2.400 84 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 84 S C 1.906 176.466 174.600 -0.067 0.000 1.025 84 S CA 1.361 59.502 58.200 -0.099 0.000 0.993 84 S CB -0.469 62.660 63.200 -0.119 0.000 0.808 84 S HN 0.359 nan 8.310 nan 0.000 0.478 85 V N 1.579 121.448 119.914 -0.075 0.000 2.913 85 V HA 0.034 4.154 4.120 -0.000 0.000 0.260 85 V C 1.316 177.400 176.094 -0.018 0.000 1.098 85 V CA 1.218 63.488 62.300 -0.050 0.000 1.121 85 V CB -0.410 31.377 31.823 -0.060 0.000 0.714 85 V HN 0.480 nan 8.190 nan 0.000 0.487 86 L N -0.601 120.631 121.223 0.014 0.000 2.585 86 L HA 0.325 4.665 4.340 -0.000 0.000 0.226 86 L C 0.555 177.454 176.870 0.048 0.000 1.113 86 L CA 0.157 55.032 54.840 0.059 0.000 0.876 86 L CB 0.063 42.209 42.059 0.144 0.000 1.072 86 L HN 0.116 nan 8.230 nan 0.000 0.468 87 I N 0.226 120.807 120.570 0.018 0.000 2.325 87 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 87 I C 1.089 177.179 176.117 -0.044 0.000 1.019 87 I CA -0.069 61.212 61.300 -0.033 0.000 1.302 87 I CB 1.786 39.722 38.000 -0.106 0.000 1.401 87 I HN -0.041 nan 8.210 nan 0.000 0.485 88 E N 3.843 124.024 120.200 -0.032 0.000 2.140 88 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 88 E C 0.087 176.671 176.600 -0.027 0.000 0.973 88 E CA 0.518 56.904 56.400 -0.023 0.000 0.829 88 E CB 0.453 30.147 29.700 -0.010 0.000 0.781 88 E HN 0.722 nan 8.360 nan 0.000 0.466 89 S N -1.501 114.183 115.700 -0.028 0.000 2.565 89 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 89 S C -0.879 173.713 174.600 -0.014 0.000 1.153 89 S CA -0.409 57.778 58.200 -0.022 0.000 0.835 89 S CB 1.480 64.681 63.200 0.002 0.000 1.122 89 S HN 0.172 nan 8.310 nan 0.000 0.462 90 S N -0.083 115.612 115.700 -0.008 0.000 2.556 90 S HA 0.883 5.353 4.470 -0.000 0.000 0.271 90 S C -1.350 173.303 174.600 0.088 0.000 1.135 90 S CA -0.788 57.447 58.200 0.058 0.000 0.858 90 S CB 1.784 64.889 63.200 -0.158 0.000 1.114 90 S HN 1.222 nan 8.310 nan 0.000 0.468 91 E N 0.438 120.731 120.200 0.154 0.000 2.430 91 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 91 E C -1.707 174.962 176.600 0.114 0.000 1.003 91 E CA -1.044 55.418 56.400 0.103 0.000 0.801 91 E CB 1.411 31.150 29.700 0.066 0.000 1.313 91 E HN 0.696 nan 8.360 nan 0.000 0.459 92 N N 0.178 118.922 118.700 0.075 0.000 2.774 92 N HA 0.598 5.338 4.740 -0.000 0.000 0.264 92 N C -1.268 174.265 175.510 0.038 0.000 1.415 92 N CA -0.940 52.143 53.050 0.056 0.000 0.815 92 N CB 1.807 40.336 38.487 0.069 0.000 1.514 92 N HN 0.795 nan 8.380 nan 0.000 0.523 93 R N -0.834 119.686 120.500 0.034 0.000 2.663 93 R HA 0.543 4.883 4.340 -0.000 0.000 0.267 93 R C -1.362 174.959 176.300 0.035 0.000 1.038 93 R CA -0.954 55.163 56.100 0.027 0.000 0.886 93 R CB 0.888 31.199 30.300 0.019 0.000 1.249 93 R HN 0.353 nan 8.270 nan 0.000 0.463 94 I N 3.229 123.817 120.570 0.029 0.000 2.315 94 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 94 I C -0.042 176.091 176.117 0.025 0.000 1.006 94 I CA -0.863 60.459 61.300 0.036 0.000 1.265 94 I CB 1.124 39.141 38.000 0.027 0.000 1.387 94 I HN 0.517 nan 8.210 nan 0.000 0.475 95 L N 6.776 128.017 121.223 0.030 0.000 2.307 95 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 95 L C -0.429 176.446 176.870 0.007 0.000 1.023 95 L CA -0.707 54.140 54.840 0.012 0.000 0.810 95 L CB 1.817 43.881 42.059 0.007 0.000 1.231 95 L HN 0.316 nan 8.230 nan 0.000 0.423 96 L N 4.225 125.442 121.223 -0.011 0.000 2.276 96 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 96 L C -2.008 174.827 176.870 -0.058 0.000 1.024 96 L CA -1.819 53.007 54.840 -0.024 0.000 0.826 96 L CB 1.109 43.153 42.059 -0.024 0.000 1.211 96 L HN 0.349 nan 8.230 nan 0.000 0.422 97 P HA 0.080 nan 4.420 nan 0.000 0.267 97 P C 0.137 177.326 177.300 -0.185 0.000 1.200 97 P CA -0.246 62.785 63.100 -0.116 0.000 0.772 97 P CB 0.517 32.165 31.700 -0.087 0.000 0.855 98 T N -1.675 112.679 114.554 -0.335 0.000 2.788 98 T HA 0.087 4.437 4.350 -0.000 0.000 0.287 98 T C 0.902 175.347 174.700 -0.426 0.000 1.007 98 T CA -0.372 61.414 62.100 -0.523 0.000 1.005 98 T CB 0.379 68.537 68.868 -1.183 0.000 1.012 98 T HN 0.466 nan 8.240 nan 0.000 0.530 99 D N -0.399 119.808 120.400 -0.322 0.000 2.378 99 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 99 D C 0.734 177.025 176.300 -0.014 0.000 1.012 99 D CA 0.192 54.127 54.000 -0.109 0.000 0.905 99 D CB -0.710 40.091 40.800 0.001 0.000 0.895 99 D HN 0.688 nan 8.370 nan 0.000 0.532 100 F N -1.599 118.352 119.950 0.002 0.000 2.698 100 F HA 0.446 4.973 4.527 -0.000 0.000 0.304 100 F C 0.383 176.183 175.800 -0.000 0.000 1.108 100 F CA -1.365 56.635 58.000 0.001 0.000 1.263 100 F CB -0.349 38.651 39.000 -0.000 0.000 1.013 100 F HN -0.111 nan 8.300 nan 0.000 0.532 101 S N 2.149 117.769 115.700 -0.132 0.000 2.489 101 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 101 S C -1.383 173.213 174.600 -0.007 0.000 1.230 101 S CA -1.131 57.028 58.200 -0.070 0.000 1.053 101 S CB 1.059 64.167 63.200 -0.153 0.000 0.955 101 S HN -0.014 nan 8.310 nan 0.000 0.488 102 P HA -0.005 nan 4.420 nan 0.000 0.218 102 P C -0.201 177.100 177.300 0.001 0.000 1.148 102 P CA 0.898 64.009 63.100 0.019 0.000 0.822 102 P CB 0.100 31.815 31.700 0.026 0.000 0.784 103 L N 0.634 121.852 121.223 -0.008 0.000 2.268 103 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 103 L C 0.920 177.774 176.870 -0.027 0.000 1.064 103 L CA -0.288 54.543 54.840 -0.015 0.000 0.824 103 L CB 0.065 42.115 42.059 -0.014 0.000 1.202 103 L HN 0.063 nan 8.230 nan 0.000 0.433 104 R N 0.000 120.486 120.500 -0.023 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 104 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535