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 1fvc_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.026 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 2.378 122.966 120.570 0.029 0.000 2.581 2 I HA 0.029 4.157 4.170 -0.070 0.000 0.285 2 I C 0.705 176.828 176.117 0.009 0.000 1.129 2 I CA 0.165 61.477 61.300 0.019 0.000 1.397 2 I CB 0.431 38.444 38.000 0.021 0.000 1.399 2 I HN 0.251 nan 8.210 nan 0.000 0.537 3 Q N 6.716 126.525 119.800 0.015 0.000 2.288 3 Q HA 0.351 4.649 4.340 -0.070 0.000 0.254 3 Q C -0.535 175.475 176.000 0.017 0.000 0.932 3 Q CA -0.225 55.591 55.803 0.022 0.000 0.902 3 Q CB 1.616 30.372 28.738 0.030 0.000 1.203 3 Q HN 0.450 nan 8.270 nan 0.000 0.415 4 M N 2.594 122.205 119.600 0.020 0.000 2.149 4 M HA 0.274 4.712 4.480 -0.070 0.000 0.342 4 M C -0.484 175.848 176.300 0.053 0.000 1.068 4 M CA -0.446 54.863 55.300 0.016 0.000 0.991 4 M CB 1.125 33.708 32.600 -0.029 0.000 1.596 4 M HN 0.265 nan 8.290 nan 0.000 0.439 5 T N 3.123 117.717 114.554 0.068 0.000 2.753 5 T HA 0.400 4.708 4.350 -0.070 0.000 0.297 5 T C -0.041 174.720 174.700 0.101 0.000 0.981 5 T CA -0.473 61.674 62.100 0.078 0.000 0.956 5 T CB 0.965 69.874 68.868 0.067 0.000 0.936 5 T HN 0.547 nan 8.240 nan 0.000 0.463 6 Q N 2.208 122.074 119.800 0.110 0.000 2.271 6 Q HA 0.607 4.905 4.340 -0.070 0.000 0.258 6 Q C -0.863 175.208 176.000 0.119 0.000 0.936 6 Q CA -0.385 55.501 55.803 0.138 0.000 0.909 6 Q CB 0.983 29.810 28.738 0.150 0.000 1.253 6 Q HN 0.604 nan 8.270 nan 0.000 0.440 7 S N 4.289 120.066 115.700 0.129 0.000 2.547 7 S HA 0.642 5.070 4.470 -0.070 0.000 0.281 7 S C -2.660 171.994 174.600 0.090 0.000 1.118 7 S CA -1.283 56.973 58.200 0.094 0.000 0.947 7 S CB 1.530 64.775 63.200 0.074 0.000 1.053 7 S HN 0.599 nan 8.310 nan 0.000 0.482 8 P HA 0.301 nan 4.420 nan 0.000 0.293 8 P C 0.642 177.980 177.300 0.063 0.000 1.304 8 P CA -0.352 62.782 63.100 0.057 0.000 0.767 8 P CB 0.829 32.554 31.700 0.041 0.000 1.247 9 S N -0.621 115.111 115.700 0.054 0.000 2.357 9 S HA -0.002 4.427 4.470 -0.070 0.000 0.221 9 S C 0.940 175.570 174.600 0.050 0.000 1.031 9 S CA 1.363 59.593 58.200 0.051 0.000 0.982 9 S CB -0.672 62.555 63.200 0.045 0.000 0.853 9 S HN 0.762 nan 8.310 nan 0.000 0.458 10 S N 1.100 116.830 115.700 0.050 0.000 2.638 10 S HA 0.754 5.182 4.470 -0.070 0.000 0.274 10 S C -1.123 173.510 174.600 0.055 0.000 1.157 10 S CA -0.869 57.365 58.200 0.057 0.000 0.826 10 S CB 1.896 65.129 63.200 0.055 0.000 1.139 10 S HN 0.748 nan 8.310 nan 0.000 0.474 11 L N -1.247 120.016 121.223 0.067 0.000 2.545 11 L HA 0.760 5.058 4.340 -0.070 0.000 0.258 11 L C -1.333 175.588 176.870 0.085 0.000 0.942 11 L CA -0.623 54.253 54.840 0.060 0.000 0.855 11 L CB 1.142 43.225 42.059 0.040 0.000 1.374 11 L HN 0.747 nan 8.230 nan 0.000 0.411 12 S N 1.335 117.081 115.700 0.077 0.000 2.525 12 S HA 0.995 5.424 4.470 -0.070 0.000 0.290 12 S C 0.077 174.740 174.600 0.105 0.000 1.152 12 S CA -0.070 58.190 58.200 0.100 0.000 1.072 12 S CB 1.797 65.036 63.200 0.064 0.000 1.027 12 S HN 1.204 nan 8.310 nan 0.000 0.500 13 A N 1.707 124.628 122.820 0.168 0.000 2.581 13 A HA 0.830 5.108 4.320 -0.070 0.000 0.290 13 A C -0.725 176.988 177.584 0.216 0.000 1.119 13 A CA -0.786 51.339 52.037 0.146 0.000 0.670 13 A CB 0.941 20.005 19.000 0.108 0.000 1.280 13 A HN 0.622 nan 8.150 nan 0.000 0.425 14 S N -0.727 115.068 115.700 0.159 0.000 2.681 14 S HA 0.572 5.000 4.470 -0.070 0.000 0.299 14 S C -0.107 174.637 174.600 0.240 0.000 1.113 14 S CA -0.575 57.724 58.200 0.164 0.000 1.013 14 S CB 1.570 64.813 63.200 0.072 0.000 1.076 14 S HN 0.898 nan 8.310 nan 0.000 0.534 15 V N 2.149 122.211 119.914 0.247 0.000 2.539 15 V HA 0.306 4.384 4.120 -0.070 0.000 0.300 15 V C 1.469 177.614 176.094 0.085 0.000 1.019 15 V CA 1.773 64.194 62.300 0.202 0.000 1.160 15 V CB -0.411 31.504 31.823 0.153 0.000 0.901 15 V HN 1.307 nan 8.190 nan 0.000 0.481 16 G N 3.915 112.739 108.800 0.040 0.000 2.232 16 G HA2 -0.177 3.741 3.960 -0.070 0.000 0.226 16 G HA3 -0.177 3.741 3.960 -0.070 0.000 0.226 16 G C -0.099 174.786 174.900 -0.025 0.000 0.996 16 G CA -0.020 45.079 45.100 -0.003 0.000 0.626 16 G HN 0.681 nan 8.290 nan 0.000 0.509 17 D N 0.293 120.685 120.400 -0.014 0.000 2.362 17 D HA 0.514 5.113 4.640 -0.070 0.000 0.242 17 D C 0.786 177.035 176.300 -0.085 0.000 1.132 17 D CA -0.049 53.930 54.000 -0.036 0.000 0.907 17 D CB 0.687 41.480 40.800 -0.012 0.000 1.195 17 D HN 0.500 nan 8.370 nan 0.000 0.429 18 R N 0.737 121.185 120.500 -0.086 0.000 2.428 18 R HA 0.636 4.934 4.340 -0.070 0.000 0.294 18 R C -1.450 174.779 176.300 -0.119 0.000 1.000 18 R CA -0.577 55.451 56.100 -0.120 0.000 0.960 18 R CB 0.799 31.037 30.300 -0.103 0.000 1.076 18 R HN 0.226 nan 8.270 nan 0.000 0.475 19 V N 2.579 122.397 119.914 -0.160 0.000 2.971 19 V HA 0.448 4.526 4.120 -0.070 0.000 0.309 19 V C -1.064 174.920 176.094 -0.182 0.000 1.130 19 V CA -0.502 61.708 62.300 -0.151 0.000 0.964 19 V CB 2.867 34.593 31.823 -0.161 0.000 1.029 19 V HN 0.902 nan 8.190 nan 0.000 0.427 20 T N 5.488 119.954 114.554 -0.147 0.000 2.881 20 T HA 0.654 4.962 4.350 -0.070 0.000 0.291 20 T C -0.801 173.826 174.700 -0.121 0.000 0.990 20 T CA -0.111 61.895 62.100 -0.156 0.000 0.976 20 T CB 0.937 69.737 68.868 -0.114 0.000 0.970 20 T HN 0.383 nan 8.240 nan 0.000 0.438 21 I N 2.530 122.999 120.570 -0.169 0.000 2.493 21 I HA 0.547 4.675 4.170 -0.070 0.000 0.298 21 I C 0.279 176.412 176.117 0.028 0.000 0.998 21 I CA -0.527 60.733 61.300 -0.068 0.000 1.137 21 I CB 2.193 40.132 38.000 -0.102 0.000 1.310 21 I HN 0.474 nan 8.210 nan 0.000 0.445 22 T N 3.443 118.107 114.554 0.183 0.000 2.893 22 T HA 0.482 4.790 4.350 -0.070 0.000 0.291 22 T C -1.192 173.719 174.700 0.351 0.000 1.028 22 T CA -0.423 61.828 62.100 0.252 0.000 0.995 22 T CB 1.525 70.470 68.868 0.129 0.000 1.051 22 T HN 0.511 nan 8.240 nan 0.000 0.470 23 c N 2.497 121.321 118.600 0.373 0.000 2.381 23 c HA 0.582 5.110 4.570 -0.070 0.000 0.328 23 c C -0.056 174.179 174.090 0.241 0.000 1.190 23 c CA -1.079 55.405 56.329 0.258 0.000 1.369 23 c CB 0.535 43.136 42.510 0.152 0.000 2.029 23 c HN 0.831 nan 8.230 nan 0.000 0.448 24 R N 2.068 122.662 120.500 0.158 0.000 2.297 24 R HA 0.647 4.946 4.340 -0.070 0.000 0.308 24 R C 0.224 176.607 176.300 0.140 0.000 1.029 24 R CA 0.170 56.350 56.100 0.134 0.000 0.929 24 R CB 0.665 31.009 30.300 0.074 0.000 1.046 24 R HN 0.854 nan 8.270 nan 0.000 0.461 25 A N 1.261 124.191 122.820 0.183 0.000 2.322 25 A HA 0.266 4.544 4.320 -0.070 0.000 0.269 25 A C 0.852 178.468 177.584 0.053 0.000 1.094 25 A CA -0.247 51.852 52.037 0.102 0.000 0.807 25 A CB 0.550 19.627 19.000 0.130 0.000 1.047 25 A HN 0.884 nan 8.150 nan 0.000 0.487 26 S N 0.674 116.387 115.700 0.023 0.000 2.496 26 S HA 0.103 4.531 4.470 -0.070 0.000 0.224 26 S C 0.599 175.200 174.600 0.002 0.000 0.996 26 S CA 0.471 58.681 58.200 0.015 0.000 0.927 26 S CB -0.134 63.076 63.200 0.016 0.000 0.774 26 S HN 0.753 nan 8.310 nan 0.000 0.524 27 Q N 0.254 120.045 119.800 -0.016 0.000 2.587 27 Q HA 0.464 4.763 4.340 -0.070 0.000 0.293 27 Q C -1.871 174.078 176.000 -0.084 0.000 1.083 27 Q CA -0.964 54.816 55.803 -0.038 0.000 0.792 27 Q CB 1.002 29.721 28.738 -0.032 0.000 1.484 27 Q HN 0.106 nan 8.270 nan 0.000 0.446 28 D N 0.129 120.458 120.400 -0.119 0.000 2.358 28 D HA 0.083 4.681 4.640 -0.070 0.000 0.258 28 D C -0.221 175.794 176.300 -0.474 0.000 1.223 28 D CA 0.339 54.233 54.000 -0.177 0.000 0.886 28 D CB 1.070 41.793 40.800 -0.127 0.000 1.120 28 D HN 0.206 nan 8.370 nan 0.000 0.482 29 V N 4.171 123.846 119.914 -0.399 0.000 3.621 29 V HA 0.057 4.135 4.120 -0.070 0.000 0.285 29 V C 0.995 176.829 176.094 -0.433 0.000 1.346 29 V CA 0.561 62.467 62.300 -0.656 0.000 1.104 29 V CB -1.399 30.243 31.823 -0.302 0.000 0.913 29 V HN 0.878 nan 8.190 nan 0.000 0.432 30 N N 1.170 119.752 118.700 -0.196 0.000 1.258 30 N HA -0.313 4.385 4.740 -0.070 0.000 0.141 30 N C 1.069 176.662 175.510 0.139 0.000 0.811 30 N CA 2.725 55.775 53.050 -0.001 0.000 0.960 30 N CB -1.169 37.345 38.487 0.045 0.000 1.205 30 N HN 0.439 nan 8.380 nan 0.000 0.527 31 T N -2.754 111.876 114.554 0.127 0.000 3.182 31 T HA 0.670 4.978 4.350 -0.070 0.000 0.277 31 T C 0.449 175.142 174.700 -0.012 0.000 1.013 31 T CA 0.447 62.649 62.100 0.171 0.000 0.900 31 T CB -0.188 68.807 68.868 0.211 0.000 1.098 31 T HN 0.829 nan 8.240 nan 0.000 0.543 32 A N 1.543 124.273 122.820 -0.151 0.000 3.076 32 A HA 0.555 4.833 4.320 -0.070 0.000 0.269 32 A C 0.078 177.203 177.584 -0.764 0.000 1.916 32 A CA -0.188 51.548 52.037 -0.502 0.000 1.492 32 A CB -1.013 17.757 19.000 -0.384 0.000 1.000 32 A HN 0.472 nan 8.150 nan 0.000 0.615 33 V N 0.383 120.027 119.914 -0.450 0.000 2.709 33 V HA 0.750 4.828 4.120 -0.070 0.000 0.308 33 V C 0.216 176.235 176.094 -0.124 0.000 1.062 33 V CA -0.166 61.866 62.300 -0.447 0.000 0.901 33 V CB 1.752 33.053 31.823 -0.870 0.000 1.003 33 V HN 0.831 nan 8.190 nan 0.000 0.425 34 A N 3.420 126.153 122.820 -0.146 0.000 2.423 34 A HA 0.927 5.205 4.320 -0.070 0.000 0.304 34 A C -1.915 175.405 177.584 -0.440 0.000 1.104 34 A CA -0.583 51.354 52.037 -0.167 0.000 0.757 34 A CB 1.332 20.250 19.000 -0.138 0.000 1.313 34 A HN 0.786 nan 8.150 nan 0.000 0.423 35 W N -0.029 121.072 121.300 -0.332 0.000 2.632 35 W HA 0.670 5.300 4.660 -0.049 0.000 0.328 35 W C -1.331 174.921 176.519 -0.445 0.000 1.044 35 W CA 0.198 57.429 57.345 -0.190 0.000 1.225 35 W CB 1.709 31.157 29.460 -0.020 0.000 1.396 35 W HN 0.594 nan 8.180 nan 0.000 0.499 36 Y N 1.474 122.022 120.300 0.415 0.000 2.425 36 Y HA 0.327 4.838 4.550 -0.066 0.000 0.344 36 Y C 0.139 176.214 175.900 0.292 0.000 0.969 36 Y CA -1.306 56.977 58.100 0.305 0.000 1.052 36 Y CB 1.904 40.529 38.460 0.275 0.000 1.215 36 Y HN 0.305 nan 8.280 nan 0.000 0.451 37 Q N 2.389 122.339 119.800 0.250 0.000 2.227 37 Q HA 0.428 4.726 4.340 -0.070 0.000 0.245 37 Q C -1.256 174.755 176.000 0.019 0.000 0.926 37 Q CA -0.755 55.010 55.803 -0.065 0.000 0.895 37 Q CB 1.510 30.179 28.738 -0.116 0.000 1.230 37 Q HN 0.791 nan 8.270 nan 0.000 0.450 38 Q N 2.792 122.547 119.800 -0.074 0.000 2.374 38 Q HA 0.266 4.564 4.340 -0.070 0.000 0.250 38 Q C -1.557 174.432 176.000 -0.019 0.000 0.918 38 Q CA -0.530 55.290 55.803 0.028 0.000 0.778 38 Q CB 1.237 30.079 28.738 0.174 0.000 1.328 38 Q HN 0.492 nan 8.270 nan 0.000 0.445 39 K N 3.853 124.250 120.400 -0.005 0.000 2.144 39 K HA 0.431 4.709 4.320 -0.070 0.000 0.270 39 K C -2.343 174.271 176.600 0.022 0.000 1.005 39 K CA -1.697 54.596 56.287 0.011 0.000 0.932 39 K CB 1.008 33.523 32.500 0.025 0.000 1.021 39 K HN 0.469 nan 8.250 nan 0.000 0.462 40 P HA -0.032 nan 4.420 nan 0.000 0.271 40 P C 0.519 177.829 177.300 0.017 0.000 1.216 40 P CA 0.418 63.532 63.100 0.024 0.000 0.771 40 P CB 0.564 32.281 31.700 0.027 0.000 0.864 41 G N 1.653 110.459 108.800 0.010 0.000 2.162 41 G HA2 -0.200 3.718 3.960 -0.070 0.000 0.260 41 G HA3 -0.200 3.718 3.960 -0.070 0.000 0.260 41 G C 0.167 175.067 174.900 -0.001 0.000 0.976 41 G CA 0.162 45.263 45.100 0.002 0.000 0.655 41 G HN 0.590 nan 8.290 nan 0.000 0.533 42 K N -0.087 120.314 120.400 0.002 0.000 2.306 42 K HA 0.811 5.089 4.320 -0.070 0.000 0.236 42 K C 0.354 176.948 176.600 -0.011 0.000 1.013 42 K CA -0.117 56.170 56.287 0.000 0.000 0.857 42 K CB 1.863 34.370 32.500 0.012 0.000 1.214 42 K HN 0.578 nan 8.250 nan 0.000 0.449 43 A N 1.930 124.740 122.820 -0.016 0.000 2.340 43 A HA 0.459 4.737 4.320 -0.070 0.000 0.268 43 A C -2.167 175.405 177.584 -0.019 0.000 1.100 43 A CA -1.116 50.900 52.037 -0.036 0.000 0.803 43 A CB -0.577 18.402 19.000 -0.035 0.000 1.043 43 A HN 0.360 nan 8.150 nan 0.000 0.488 44 P HA 0.142 nan 4.420 nan 0.000 0.266 44 P C -0.684 176.677 177.300 0.102 0.000 1.186 44 P CA 0.381 63.492 63.100 0.019 0.000 0.767 44 P CB 0.293 31.918 31.700 -0.125 0.000 0.820 45 K N 2.418 122.939 120.400 0.202 0.000 2.397 45 K HA 0.479 4.758 4.320 -0.070 0.000 0.253 45 K C -1.058 175.712 176.600 0.284 0.000 0.932 45 K CA -1.097 55.310 56.287 0.200 0.000 0.795 45 K CB 0.954 33.525 32.500 0.118 0.000 1.159 45 K HN 0.138 nan 8.250 nan 0.000 0.424 46 L N 5.402 126.758 121.223 0.222 0.000 2.500 46 L HA 0.115 4.413 4.340 -0.070 0.000 0.272 46 L C -0.143 176.740 176.870 0.021 0.000 1.149 46 L CA 0.408 55.249 54.840 0.002 0.000 0.897 46 L CB -0.014 41.909 42.059 -0.227 0.000 1.178 46 L HN 0.979 nan 8.230 nan 0.000 0.473 47 L N 5.248 126.443 121.223 -0.048 0.000 2.349 47 L HA 0.317 4.615 4.340 -0.070 0.000 0.200 47 L C 0.333 177.249 176.870 0.076 0.000 1.064 47 L CA 0.280 55.110 54.840 -0.016 0.000 0.821 47 L CB 0.155 42.142 42.059 -0.119 0.000 1.027 47 L HN 0.469 nan 8.230 nan 0.000 0.476 48 I N -0.944 119.682 120.570 0.093 0.000 2.686 48 I HA 0.237 4.365 4.170 -0.070 0.000 0.295 48 I C -1.331 174.883 176.117 0.162 0.000 1.114 48 I CA -0.819 60.565 61.300 0.140 0.000 1.038 48 I CB 2.408 40.511 38.000 0.171 0.000 1.238 48 I HN -0.065 nan 8.210 nan 0.000 0.420 49 Y N 2.272 122.675 120.300 0.172 0.000 2.509 49 Y HA 0.679 5.191 4.550 -0.063 0.000 0.341 49 Y C 0.415 176.487 175.900 0.287 0.000 1.038 49 Y CA -1.759 56.433 58.100 0.153 0.000 1.089 49 Y CB 1.501 40.008 38.460 0.078 0.000 1.241 49 Y HN 0.521 nan 8.280 nan 0.000 0.468 50 S N 1.244 117.158 115.700 0.357 0.000 3.797 50 S HA -0.068 4.360 4.470 -0.070 0.000 0.374 50 S C 1.034 175.794 174.600 0.266 0.000 0.970 50 S CA 0.953 59.347 58.200 0.322 0.000 1.177 50 S CB -1.754 61.704 63.200 0.429 0.000 0.891 50 S HN 2.192 nan 8.310 nan 0.000 0.491 51 A N -0.588 122.351 122.820 0.197 0.000 4.696 51 A HA -0.375 3.903 4.320 -0.070 0.000 0.255 51 A C 1.538 179.231 177.584 0.182 0.000 0.668 51 A CA 2.856 55.052 52.037 0.265 0.000 1.085 51 A CB -2.137 17.111 19.000 0.413 0.000 1.078 51 A HN 2.171 nan 8.150 nan 0.000 0.672 52 S N -3.431 112.271 115.700 0.003 0.000 2.976 52 S HA 0.569 4.998 4.470 -0.070 0.000 0.252 52 S C -0.172 174.137 174.600 -0.485 0.000 0.940 52 S CA -0.102 57.973 58.200 -0.209 0.000 1.283 52 S CB -0.290 62.750 63.200 -0.267 0.000 1.194 52 S HN 0.584 nan 8.310 nan 0.000 0.662 53 F N 1.741 121.503 119.950 -0.313 0.000 2.399 53 F HA 0.663 5.156 4.527 -0.058 0.000 0.334 53 F C 0.102 175.687 175.800 -0.358 0.000 1.097 53 F CA -1.164 56.556 58.000 -0.467 0.000 1.076 53 F CB 0.809 39.207 39.000 -1.004 0.000 1.162 53 F HN 0.030 nan 8.300 nan 0.000 0.495 54 L N 3.536 124.794 121.223 0.058 0.000 2.326 54 L HA 0.213 4.511 4.340 -0.070 0.000 0.278 54 L C -0.490 176.582 176.870 0.336 0.000 1.092 54 L CA -0.428 54.504 54.840 0.153 0.000 0.810 54 L CB 0.152 42.288 42.059 0.128 0.000 1.153 54 L HN 0.440 nan 8.230 nan 0.000 0.439 55 Y N 2.352 122.800 120.300 0.247 0.000 2.301 55 Y HA 0.228 4.734 4.550 -0.072 0.000 0.328 55 Y C 0.773 176.769 175.900 0.160 0.000 1.242 55 Y CA -0.665 57.605 58.100 0.283 0.000 1.323 55 Y CB 0.842 39.424 38.460 0.204 0.000 1.266 55 Y HN 0.676 nan 8.280 nan 0.000 0.527 56 S N 3.126 118.470 115.700 -0.594 0.000 2.599 56 S HA 0.202 4.630 4.470 -0.070 0.000 0.303 56 S C 1.103 175.517 174.600 -0.311 0.000 1.267 56 S CA 1.188 59.113 58.200 -0.457 0.000 1.055 56 S CB -0.394 62.467 63.200 -0.565 0.000 0.790 56 S HN 1.349 nan 8.310 nan 0.000 0.500 57 G N 1.172 109.898 108.800 -0.124 0.000 2.205 57 G HA2 -0.276 3.643 3.960 -0.070 0.000 0.269 57 G HA3 -0.276 3.643 3.960 -0.070 0.000 0.269 57 G C 0.294 175.205 174.900 0.018 0.000 0.977 57 G CA 0.489 45.565 45.100 -0.040 0.000 0.652 57 G HN 1.520 nan 8.290 nan 0.000 0.539 58 V N -1.068 118.874 119.914 0.046 0.000 2.686 58 V HA 0.769 4.847 4.120 -0.070 0.000 0.295 58 V C -1.525 174.654 176.094 0.142 0.000 1.057 58 V CA -2.127 60.215 62.300 0.070 0.000 1.012 58 V CB 1.220 33.045 31.823 0.003 0.000 1.006 58 V HN 0.061 nan 8.190 nan 0.000 0.477 59 P HA 0.183 nan 4.420 nan 0.000 0.268 59 P C 0.885 178.344 177.300 0.264 0.000 1.205 59 P CA 0.350 63.609 63.100 0.264 0.000 0.771 59 P CB 0.777 32.660 31.700 0.306 0.000 0.858 60 S N 2.855 118.628 115.700 0.121 0.000 2.493 60 S HA -0.211 4.217 4.470 -0.070 0.000 0.243 60 S C 1.335 175.937 174.600 0.004 0.000 0.991 60 S CA 0.626 58.864 58.200 0.063 0.000 0.957 60 S CB -0.756 62.461 63.200 0.029 0.000 0.756 60 S HN 0.569 nan 8.310 nan 0.000 0.521 61 R N -0.285 120.177 120.500 -0.063 0.000 2.307 61 R HA 0.228 4.526 4.340 -0.070 0.000 0.199 61 R C -0.556 175.519 176.300 -0.375 0.000 1.000 61 R CA 0.112 56.073 56.100 -0.233 0.000 1.023 61 R CB -0.461 29.641 30.300 -0.329 0.000 0.908 61 R HN 0.406 nan 8.270 nan 0.000 0.473 62 F N 1.696 121.597 119.950 -0.081 0.000 2.422 62 F HA 0.388 4.872 4.527 -0.072 0.000 0.333 62 F C 0.360 176.089 175.800 -0.118 0.000 1.095 62 F CA -0.461 57.469 58.000 -0.117 0.000 1.038 62 F CB 1.895 40.851 39.000 -0.074 0.000 1.156 62 F HN 0.038 nan 8.300 nan 0.000 0.483 63 S N 0.800 116.504 115.700 0.006 0.000 2.537 63 S HA 0.829 5.257 4.470 -0.070 0.000 0.271 63 S C -0.855 173.665 174.600 -0.133 0.000 1.148 63 S CA -0.909 57.254 58.200 -0.061 0.000 0.868 63 S CB 1.390 64.537 63.200 -0.087 0.000 1.115 63 S HN 0.968 nan 8.310 nan 0.000 0.461 64 G N 0.329 109.064 108.800 -0.108 0.000 2.473 64 G HA2 0.802 4.720 3.960 -0.070 0.000 0.321 64 G HA3 0.802 4.720 3.960 -0.070 0.000 0.321 64 G C -0.629 174.246 174.900 -0.041 0.000 1.200 64 G CA -0.416 44.635 45.100 -0.083 0.000 0.963 64 G HN 1.720 nan 8.290 nan 0.000 0.483 65 S N 0.012 115.725 115.700 0.021 0.000 2.596 65 S HA 0.760 5.188 4.470 -0.070 0.000 0.270 65 S C -1.063 173.552 174.600 0.026 0.000 1.155 65 S CA -0.934 57.265 58.200 -0.001 0.000 0.827 65 S CB 2.370 65.535 63.200 -0.059 0.000 1.130 65 S HN 0.861 nan 8.310 nan 0.000 0.467 66 R N 0.273 120.736 120.500 -0.061 0.000 2.750 66 R HA 0.717 5.016 4.340 -0.070 0.000 0.281 66 R C -1.506 174.653 176.300 -0.233 0.000 0.972 66 R CA -0.496 55.456 56.100 -0.247 0.000 0.912 66 R CB 2.080 32.275 30.300 -0.175 0.000 1.187 66 R HN 0.718 nan 8.270 nan 0.000 0.464 67 S N 1.963 117.466 115.700 -0.328 0.000 2.381 67 S HA 0.438 4.866 4.470 -0.070 0.000 0.193 67 S C 0.049 174.501 174.600 -0.247 0.000 1.287 67 S CA 0.426 58.496 58.200 -0.218 0.000 1.199 67 S CB 0.435 63.546 63.200 -0.149 0.000 1.214 67 S HN 1.109 nan 8.310 nan 0.000 0.444 68 G N 3.151 111.813 108.800 -0.230 0.000 2.543 68 G HA2 -0.317 3.601 3.960 -0.070 0.000 0.286 68 G HA3 -0.317 3.601 3.960 -0.070 0.000 0.286 68 G C 0.942 175.678 174.900 -0.273 0.000 1.153 68 G CA 0.638 45.627 45.100 -0.185 0.000 0.968 68 G HN 0.683 nan 8.290 nan 0.000 0.544 69 T N 1.805 116.246 114.554 -0.188 0.000 3.067 69 T HA 0.188 4.496 4.350 -0.070 0.000 0.261 69 T C 0.585 175.174 174.700 -0.185 0.000 1.110 69 T CA 1.268 63.303 62.100 -0.107 0.000 1.113 69 T CB -0.252 68.596 68.868 -0.033 0.000 0.917 69 T HN 0.432 nan 8.240 nan 0.000 0.499 70 D N 0.416 120.622 120.400 -0.323 0.000 2.198 70 D HA 0.335 4.933 4.640 -0.070 0.000 0.245 70 D C -1.110 174.894 176.300 -0.492 0.000 1.079 70 D CA -0.093 53.769 54.000 -0.230 0.000 0.854 70 D CB 1.079 41.814 40.800 -0.109 0.000 1.148 70 D HN 0.154 nan 8.370 nan 0.000 0.456 71 F N 0.535 120.554 119.950 0.116 0.000 2.520 71 F HA 0.313 4.802 4.527 -0.063 0.000 0.322 71 F C 0.611 176.600 175.800 0.315 0.000 1.103 71 F CA -0.469 57.659 58.000 0.213 0.000 0.926 71 F CB 2.280 41.420 39.000 0.233 0.000 1.154 71 F HN -0.046 nan 8.300 nan 0.000 0.453 72 T N 3.963 118.711 114.554 0.324 0.000 2.893 72 T HA 0.582 4.891 4.350 -0.070 0.000 0.293 72 T C -1.643 172.926 174.700 -0.218 0.000 1.027 72 T CA -0.535 61.614 62.100 0.082 0.000 0.988 72 T CB 1.875 70.728 68.868 -0.025 0.000 1.043 72 T HN 0.406 nan 8.240 nan 0.000 0.461 73 L N 2.494 123.310 121.223 -0.678 0.000 2.322 73 L HA 0.793 5.091 4.340 -0.070 0.000 0.281 73 L C -0.584 175.973 176.870 -0.522 0.000 1.014 73 L CA 0.167 54.450 54.840 -0.928 0.000 0.815 73 L CB 1.852 42.839 42.059 -1.786 0.000 1.247 73 L HN 0.621 nan 8.230 nan 0.000 0.421 74 T N 6.118 120.452 114.554 -0.366 0.000 2.861 74 T HA 0.634 4.943 4.350 -0.070 0.000 0.287 74 T C -0.557 173.954 174.700 -0.316 0.000 1.003 74 T CA -0.154 61.772 62.100 -0.290 0.000 0.977 74 T CB 1.065 69.807 68.868 -0.210 0.000 0.996 74 T HN 0.455 nan 8.240 nan 0.000 0.448 75 I N 2.866 123.219 120.570 -0.363 0.000 2.390 75 I HA 0.217 4.346 4.170 -0.070 0.000 0.283 75 I C 1.473 177.373 176.117 -0.362 0.000 1.016 75 I CA -0.567 60.435 61.300 -0.496 0.000 1.151 75 I CB 1.795 39.436 38.000 -0.598 0.000 1.293 75 I HN 0.748 nan 8.210 nan 0.000 0.458 76 S N 2.827 118.339 115.700 -0.313 0.000 2.447 76 S HA -0.038 4.390 4.470 -0.070 0.000 0.233 76 S C 0.830 175.320 174.600 -0.183 0.000 1.006 76 S CA 0.439 58.511 58.200 -0.213 0.000 0.957 76 S CB 0.081 63.177 63.200 -0.173 0.000 0.773 76 S HN 0.603 nan 8.310 nan 0.000 0.507 77 S N 0.334 115.905 115.700 -0.215 0.000 2.614 77 S HA 0.416 4.844 4.470 -0.070 0.000 0.259 77 S C -1.156 173.331 174.600 -0.189 0.000 1.118 77 S CA -0.783 57.323 58.200 -0.156 0.000 1.065 77 S CB 0.560 63.693 63.200 -0.111 0.000 1.121 77 S HN 0.292 nan 8.310 nan 0.000 0.458 78 L N 5.138 126.252 121.223 -0.181 0.000 2.597 78 L HA 0.329 4.627 4.340 -0.070 0.000 0.271 78 L C 0.388 177.197 176.870 -0.101 0.000 1.157 78 L CA 1.091 55.796 54.840 -0.224 0.000 0.928 78 L CB 0.244 42.159 42.059 -0.240 0.000 1.216 78 L HN 0.675 nan 8.230 nan 0.000 0.481 79 Q N 7.197 126.940 119.800 -0.096 0.000 2.221 79 Q HA 0.355 4.653 4.340 -0.070 0.000 0.242 79 Q C -1.574 174.504 176.000 0.131 0.000 0.940 79 Q CA -1.825 53.995 55.803 0.028 0.000 0.896 79 Q CB 0.773 29.521 28.738 0.018 0.000 1.226 79 Q HN 0.399 nan 8.270 nan 0.000 0.463 80 P HA -0.134 nan 4.420 nan 0.000 0.226 80 P C 0.535 178.053 177.300 0.362 0.000 1.153 80 P CA 1.085 64.438 63.100 0.421 0.000 0.777 80 P CB 0.390 32.228 31.700 0.230 0.000 0.794 81 E N -0.136 120.191 120.200 0.212 0.000 2.511 81 E HA -0.077 4.231 4.350 -0.070 0.000 0.196 81 E C 0.341 177.048 176.600 0.177 0.000 1.066 81 E CA 0.547 57.055 56.400 0.179 0.000 0.871 81 E CB -0.595 29.190 29.700 0.142 0.000 0.863 81 E HN 0.253 nan 8.360 nan 0.000 0.520 82 D N 0.371 120.838 120.400 0.112 0.000 2.360 82 D HA 0.066 4.664 4.640 -0.070 0.000 0.210 82 D C -0.347 175.946 176.300 -0.013 0.000 1.047 82 D CA -0.029 54.026 54.000 0.091 0.000 0.854 82 D CB -0.162 40.612 40.800 -0.043 0.000 0.936 82 D HN 0.106 nan 8.370 nan 0.000 0.514 83 F N 1.622 121.667 119.950 0.159 0.000 2.462 83 F HA 0.423 4.912 4.527 -0.064 0.000 0.360 83 F C 0.944 176.798 175.800 0.090 0.000 1.134 83 F CA -0.240 57.838 58.000 0.129 0.000 1.148 83 F CB 0.436 39.483 39.000 0.079 0.000 1.147 83 F HN -0.149 nan 8.300 nan 0.000 0.550 84 A N 1.893 124.799 122.820 0.143 0.000 2.573 84 A HA 0.782 5.060 4.320 -0.070 0.000 0.310 84 A C -0.802 176.715 177.584 -0.111 0.000 1.142 84 A CA -0.799 51.221 52.037 -0.029 0.000 0.620 84 A CB 0.748 19.632 19.000 -0.192 0.000 1.382 84 A HN 0.313 nan 8.150 nan 0.000 0.545 85 T N 0.270 114.683 114.554 -0.236 0.000 2.925 85 T HA 0.688 4.996 4.350 -0.070 0.000 0.285 85 T C -1.582 172.851 174.700 -0.444 0.000 1.021 85 T CA 0.223 62.189 62.100 -0.225 0.000 1.042 85 T CB 0.635 69.401 68.868 -0.169 0.000 1.037 85 T HN 0.367 nan 8.240 nan 0.000 0.481 86 Y N 0.661 120.899 120.300 -0.102 0.000 2.462 86 Y HA 0.603 5.120 4.550 -0.054 0.000 0.346 86 Y C -0.923 174.984 175.900 0.011 0.000 0.976 86 Y CA -0.998 57.157 58.100 0.092 0.000 1.044 86 Y CB 1.623 40.211 38.460 0.214 0.000 1.230 86 Y HN 0.572 nan 8.280 nan 0.000 0.455 87 Y N 1.103 121.697 120.300 0.490 0.000 2.477 87 Y HA 0.557 5.066 4.550 -0.068 0.000 0.347 87 Y C -0.014 176.005 175.900 0.199 0.000 0.981 87 Y CA -1.479 56.832 58.100 0.353 0.000 1.033 87 Y CB 1.505 40.172 38.460 0.346 0.000 1.245 87 Y HN 0.804 nan 8.280 nan 0.000 0.455 88 c N 1.366 119.937 118.600 -0.048 0.000 2.335 88 c HA 0.850 5.379 4.570 -0.070 0.000 0.363 88 c C -0.529 173.432 174.090 -0.216 0.000 1.198 88 c CA -0.540 55.420 56.329 -0.615 0.000 2.279 88 c CB 1.335 43.118 42.510 -1.213 0.000 2.334 88 c HN 0.922 nan 8.230 nan 0.000 0.559 89 Q N 1.059 120.646 119.800 -0.355 0.000 2.345 89 Q HA 0.522 4.820 4.340 -0.070 0.000 0.275 89 Q C -1.641 174.144 176.000 -0.359 0.000 1.063 89 Q CA -0.176 55.376 55.803 -0.419 0.000 0.819 89 Q CB 2.157 30.576 28.738 -0.532 0.000 1.356 89 Q HN 0.925 nan 8.270 nan 0.000 0.418 90 Q N 1.383 120.988 119.800 -0.326 0.000 2.282 90 Q HA 0.372 4.670 4.340 -0.070 0.000 0.260 90 Q C -1.094 174.811 176.000 -0.160 0.000 0.964 90 Q CA -0.382 55.245 55.803 -0.294 0.000 0.880 90 Q CB 1.023 29.615 28.738 -0.243 0.000 1.286 90 Q HN 0.751 nan 8.270 nan 0.000 0.445 91 H N 0.430 119.435 119.070 -0.108 0.000 2.534 91 H HA 0.278 4.792 4.556 -0.070 0.000 0.250 91 H C -0.541 174.786 175.328 -0.001 0.000 1.256 91 H CA -0.710 55.293 56.048 -0.075 0.000 1.000 91 H CB -0.207 29.504 29.762 -0.085 0.000 1.801 91 H HN 0.699 nan 8.280 nan 0.000 0.569 92 Y N 2.141 122.341 120.300 -0.167 0.000 2.177 92 Y HA 0.083 4.593 4.550 -0.067 0.000 0.291 92 Y C 0.612 176.482 175.900 -0.050 0.000 1.117 92 Y CA 1.316 59.342 58.100 -0.123 0.000 1.114 92 Y CB 0.352 38.727 38.460 -0.142 0.000 1.017 92 Y HN 0.420 nan 8.280 nan 0.000 0.505 93 T N -1.911 112.602 114.554 -0.068 0.000 2.905 93 T HA 0.401 4.709 4.350 -0.070 0.000 0.283 93 T C -0.319 174.360 174.700 -0.035 0.000 1.031 93 T CA -0.800 61.241 62.100 -0.099 0.000 1.002 93 T CB 1.397 70.239 68.868 -0.043 0.000 1.200 93 T HN -0.029 nan 8.240 nan 0.000 0.560 94 T N 3.430 117.962 114.554 -0.037 0.000 2.856 94 T HA 0.444 4.752 4.350 -0.070 0.000 0.292 94 T C -2.024 172.671 174.700 -0.009 0.000 0.980 94 T CA -0.734 61.353 62.100 -0.021 0.000 1.091 94 T CB 0.354 69.207 68.868 -0.025 0.000 0.936 94 T HN 0.547 nan 8.240 nan 0.000 0.503 95 P HA 0.185 nan 4.420 nan 0.000 0.268 95 P C -2.731 174.562 177.300 -0.012 0.000 1.205 95 P CA -1.365 61.735 63.100 0.001 0.000 0.771 95 P CB -0.180 31.529 31.700 0.014 0.000 0.858 96 P HA 0.024 nan 4.420 nan 0.000 0.267 96 P C -0.129 177.089 177.300 -0.136 0.000 1.205 96 P CA 0.431 63.475 63.100 -0.095 0.000 0.765 96 P CB 0.295 31.926 31.700 -0.116 0.000 0.828 97 T N 0.363 114.803 114.554 -0.190 0.000 2.887 97 T HA 0.685 4.993 4.350 -0.070 0.000 0.288 97 T C -0.600 173.938 174.700 -0.269 0.000 1.021 97 T CA -0.637 61.401 62.100 -0.103 0.000 1.000 97 T CB 0.789 69.647 68.868 -0.015 0.000 1.034 97 T HN 0.060 nan 8.240 nan 0.000 0.467 98 F N 0.568 120.503 119.950 -0.025 0.000 2.458 98 F HA 0.689 5.173 4.527 -0.071 0.000 0.330 98 F C 1.242 177.064 175.800 0.036 0.000 1.082 98 F CA -0.555 57.442 58.000 -0.004 0.000 0.995 98 F CB 1.561 40.539 39.000 -0.037 0.000 1.170 98 F HN 1.004 nan 8.300 nan 0.000 0.478 99 G N 0.553 109.509 108.800 0.259 0.000 2.616 99 G HA2 0.307 4.225 3.960 -0.070 0.000 0.268 99 G HA3 0.307 4.225 3.960 -0.070 0.000 0.268 99 G C 0.046 175.136 174.900 0.317 0.000 1.213 99 G CA -0.428 44.796 45.100 0.207 0.000 0.926 99 G HN 0.640 nan 8.290 nan 0.000 0.523 100 Q N -0.516 119.419 119.800 0.224 0.000 2.451 100 Q HA 0.355 4.653 4.340 -0.070 0.000 0.206 100 Q C 1.172 177.280 176.000 0.179 0.000 0.947 100 Q CA 0.748 56.680 55.803 0.215 0.000 0.937 100 Q CB 0.126 28.943 28.738 0.132 0.000 1.025 100 Q HN 1.248 nan 8.270 nan 0.000 0.511 101 G N -0.560 108.271 108.800 0.053 0.000 2.675 101 G HA2 -0.092 3.826 3.960 -0.070 0.000 0.686 101 G HA3 -0.092 3.826 3.960 -0.070 0.000 0.686 101 G C -0.695 174.153 174.900 -0.087 0.000 1.215 101 G CA -0.599 44.307 45.100 -0.323 0.000 0.777 101 G HN 0.008 nan 8.290 nan 0.000 0.638 102 T N 2.795 117.316 114.554 -0.054 0.000 2.840 102 T HA 0.519 4.827 4.350 -0.070 0.000 0.287 102 T C 0.023 174.758 174.700 0.057 0.000 0.991 102 T CA -0.745 61.387 62.100 0.053 0.000 0.964 102 T CB 1.675 70.619 68.868 0.128 0.000 0.954 102 T HN 0.547 nan 8.240 nan 0.000 0.438 103 K N 3.018 123.449 120.400 0.051 0.000 2.297 103 K HA 0.356 4.634 4.320 -0.070 0.000 0.286 103 K C -0.625 176.053 176.600 0.130 0.000 1.053 103 K CA -0.416 55.917 56.287 0.075 0.000 0.940 103 K CB 0.881 33.419 32.500 0.063 0.000 1.019 103 K HN 0.396 nan 8.250 nan 0.000 0.475 104 V N 5.962 125.990 119.914 0.190 0.000 2.348 104 V HA 0.168 4.246 4.120 -0.070 0.000 0.270 104 V C 0.353 176.634 176.094 0.311 0.000 1.037 104 V CA -0.536 61.886 62.300 0.204 0.000 0.872 104 V CB 0.713 32.638 31.823 0.170 0.000 1.002 104 V HN 0.711 nan 8.190 nan 0.000 0.464 105 E N 4.941 125.323 120.200 0.303 0.000 2.244 105 E HA 0.638 4.946 4.350 -0.070 0.000 0.266 105 E C -0.656 176.120 176.600 0.293 0.000 0.914 105 E CA -0.994 55.590 56.400 0.308 0.000 0.794 105 E CB 2.880 32.662 29.700 0.138 0.000 1.210 105 E HN 0.500 nan 8.360 nan 0.000 0.414 106 I N 2.123 122.667 120.570 -0.045 0.000 2.474 106 I HA -0.005 4.123 4.170 -0.070 0.000 0.287 106 I C 1.311 177.388 176.117 -0.067 0.000 1.048 106 I CA -0.246 60.919 61.300 -0.225 0.000 1.383 106 I CB 0.808 38.289 38.000 -0.864 0.000 1.412 106 I HN 0.695 nan 8.210 nan 0.000 0.531 107 K N 6.101 126.498 120.400 -0.006 0.000 2.098 107 K HA 0.269 4.547 4.320 -0.070 0.000 0.203 107 K C 0.619 177.198 176.600 -0.035 0.000 1.051 107 K CA 0.557 56.841 56.287 -0.005 0.000 0.957 107 K CB -0.019 32.491 32.500 0.016 0.000 0.738 107 K HN 0.627 nan 8.250 nan 0.000 0.447 108 R N 0.000 120.471 120.500 -0.049 0.000 2.786 108 R HA 0.000 4.298 4.340 -0.070 0.000 0.208 108 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 108 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535