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 1cfv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPPS LPVSLGDQVS IScRSSQSLV SNNRRNYLHW YLQKPGQSPK DATA SEQUENCE LVIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVAAEDLGL YFcSQSSHVP DATA SEQUENCE LTFGSGTKLE IKR 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 0.000 176.281 176.300 -0.032 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 2 I N 0.507 121.053 120.570 -0.040 0.000 2.379 2 I HA 0.217 4.387 4.170 0.000 0.000 0.290 2 I C -0.090 176.013 176.117 -0.024 0.000 1.063 2 I CA -0.146 61.124 61.300 -0.050 0.000 1.351 2 I CB 0.470 38.430 38.000 -0.068 0.000 1.410 2 I HN 0.184 nan 8.210 nan 0.000 0.505 3 E N 6.722 126.915 120.200 -0.011 0.000 2.283 3 E HA 0.432 4.782 4.350 0.000 0.000 0.278 3 E C -0.811 175.798 176.600 0.015 0.000 1.027 3 E CA -0.190 56.217 56.400 0.011 0.000 0.843 3 E CB 1.086 30.796 29.700 0.018 0.000 1.062 3 E HN 0.406 nan 8.360 nan 0.000 0.401 4 L N 3.188 124.427 121.223 0.027 0.000 2.318 4 L HA 0.370 4.710 4.340 0.000 0.000 0.277 4 L C -0.439 176.462 176.870 0.053 0.000 1.008 4 L CA -0.629 54.225 54.840 0.024 0.000 0.846 4 L CB 1.381 43.431 42.059 -0.015 0.000 1.220 4 L HN 0.380 nan 8.230 nan 0.000 0.423 5 T N 2.512 117.102 114.554 0.060 0.000 2.744 5 T HA 0.311 4.661 4.350 0.000 0.000 0.291 5 T C -0.129 174.622 174.700 0.086 0.000 0.957 5 T CA -0.439 61.703 62.100 0.069 0.000 1.002 5 T CB 0.965 69.868 68.868 0.058 0.000 0.919 5 T HN 0.453 nan 8.240 nan 0.000 0.468 6 Q N 1.938 121.794 119.800 0.094 0.000 2.290 6 Q HA 0.518 4.859 4.340 0.000 0.000 0.259 6 Q C -0.580 175.482 176.000 0.104 0.000 0.941 6 Q CA -0.521 55.355 55.803 0.123 0.000 0.912 6 Q CB 1.611 30.432 28.738 0.138 0.000 1.244 6 Q HN 0.466 nan 8.270 nan 0.000 0.441 7 S N 3.785 119.553 115.700 0.114 0.000 2.478 7 S HA 0.553 5.023 4.470 0.000 0.000 0.312 7 S C -2.352 172.294 174.600 0.078 0.000 1.094 7 S CA -1.238 57.011 58.200 0.082 0.000 1.081 7 S CB 1.283 64.525 63.200 0.070 0.000 1.007 7 S HN 0.430 nan 8.310 nan 0.000 0.475 8 P HA 0.391 nan 4.420 nan 0.000 0.282 8 P C -2.430 174.901 177.300 0.050 0.000 1.259 8 P CA -1.842 61.285 63.100 0.045 0.000 0.826 8 P CB 0.603 32.320 31.700 0.029 0.000 1.064 9 P HA -0.071 nan 4.420 nan 0.000 0.218 9 P C 0.565 177.886 177.300 0.035 0.000 1.148 9 P CA 1.534 64.657 63.100 0.040 0.000 0.822 9 P CB 0.188 31.909 31.700 0.036 0.000 0.784 10 S N -0.973 114.746 115.700 0.033 0.000 2.547 10 S HA 0.590 5.060 4.470 0.000 0.000 0.281 10 S C -1.635 172.981 174.600 0.028 0.000 1.118 10 S CA -0.737 57.482 58.200 0.031 0.000 0.947 10 S CB 0.616 63.832 63.200 0.026 0.000 1.053 10 S HN -0.110 nan 8.310 nan 0.000 0.482 11 L N 5.955 127.197 121.223 0.031 0.000 2.427 11 L HA 0.657 4.997 4.340 0.000 0.000 0.264 11 L C -2.792 174.090 176.870 0.019 0.000 0.989 11 L CA -1.778 53.073 54.840 0.019 0.000 0.865 11 L CB 1.635 43.700 42.059 0.009 0.000 1.209 11 L HN 0.410 nan 8.230 nan 0.000 0.430 12 P HA 0.333 nan 4.420 nan 0.000 0.276 12 P C -0.928 176.374 177.300 0.004 0.000 1.253 12 P CA -0.098 63.009 63.100 0.012 0.000 0.766 12 P CB 1.161 32.867 31.700 0.010 0.000 0.845 13 V N 0.547 120.465 119.914 0.006 0.000 3.141 13 V HA 0.783 4.903 4.120 0.000 0.000 0.312 13 V C -0.548 175.546 176.094 0.000 0.000 1.157 13 V CA -0.890 61.408 62.300 -0.003 0.000 1.041 13 V CB 2.190 34.008 31.823 -0.008 0.000 1.071 13 V HN 0.305 nan 8.190 nan 0.000 0.441 14 S N 1.638 117.334 115.700 -0.007 0.000 2.503 14 S HA 0.694 5.164 4.470 0.000 0.000 0.301 14 S C -0.356 174.238 174.600 -0.009 0.000 1.087 14 S CA -0.673 57.523 58.200 -0.006 0.000 1.042 14 S CB 1.368 64.563 63.200 -0.008 0.000 1.043 14 S HN 0.773 nan 8.310 nan 0.000 0.489 15 L N 2.284 123.505 121.223 -0.003 0.000 2.559 15 L HA 0.220 4.560 4.340 0.000 0.000 0.282 15 L C 1.540 178.400 176.870 -0.016 0.000 1.232 15 L CA 0.809 55.646 54.840 -0.005 0.000 0.885 15 L CB -0.304 41.757 42.059 0.002 0.000 1.131 15 L HN 1.129 nan 8.230 nan 0.000 0.498 16 G N 1.591 110.376 108.800 -0.026 0.000 2.195 16 G HA2 -0.223 3.738 3.960 0.000 0.000 0.246 16 G HA3 -0.223 3.738 3.960 0.000 0.000 0.246 16 G C 0.120 174.993 174.900 -0.045 0.000 0.984 16 G CA -0.148 44.931 45.100 -0.034 0.000 0.633 16 G HN 0.621 nan 8.290 nan 0.000 0.525 17 D N 0.437 120.810 120.400 -0.046 0.000 2.368 17 D HA 0.447 5.088 4.640 0.000 0.000 0.240 17 D C 0.630 176.881 176.300 -0.081 0.000 1.169 17 D CA 0.322 54.290 54.000 -0.054 0.000 0.906 17 D CB 0.702 41.473 40.800 -0.048 0.000 1.187 17 D HN 0.511 nan 8.370 nan 0.000 0.435 18 Q N 0.913 120.664 119.800 -0.082 0.000 2.333 18 Q HA 0.516 4.856 4.340 0.000 0.000 0.265 18 Q C -1.245 174.691 176.000 -0.107 0.000 0.989 18 Q CA -0.714 55.025 55.803 -0.106 0.000 0.842 18 Q CB 1.148 29.830 28.738 -0.093 0.000 1.262 18 Q HN 0.343 nan 8.270 nan 0.000 0.451 19 V N 0.482 120.311 119.914 -0.141 0.000 3.001 19 V HA 0.850 4.970 4.120 0.000 0.000 0.314 19 V C -0.931 175.062 176.094 -0.170 0.000 1.099 19 V CA -0.598 61.619 62.300 -0.137 0.000 0.989 19 V CB 2.337 34.078 31.823 -0.136 0.000 1.040 19 V HN 0.691 nan 8.190 nan 0.000 0.434 20 S N 4.017 119.632 115.700 -0.141 0.000 2.594 20 S HA 0.752 5.222 4.470 0.000 0.000 0.296 20 S C -0.469 174.059 174.600 -0.119 0.000 1.124 20 S CA -0.530 57.582 58.200 -0.147 0.000 1.011 20 S CB 1.233 64.373 63.200 -0.100 0.000 1.016 20 S HN 1.169 nan 8.310 nan 0.000 0.485 21 I N 0.190 120.664 120.570 -0.161 0.000 2.603 21 I HA 0.861 5.031 4.170 0.000 0.000 0.300 21 I C -0.318 175.846 176.117 0.079 0.000 1.017 21 I CA -0.535 60.730 61.300 -0.058 0.000 1.098 21 I CB 2.078 40.023 38.000 -0.092 0.000 1.279 21 I HN 0.531 nan 8.210 nan 0.000 0.437 22 S N 4.565 120.387 115.700 0.203 0.000 2.537 22 S HA 0.633 5.103 4.470 0.000 0.000 0.301 22 S C -1.003 173.818 174.600 0.368 0.000 1.092 22 S CA -0.495 57.879 58.200 0.289 0.000 1.048 22 S CB 1.523 64.812 63.200 0.149 0.000 1.053 22 S HN 0.904 nan 8.310 nan 0.000 0.501 23 c N 5.983 124.809 118.600 0.376 0.000 2.407 23 c HA 0.667 5.237 4.570 0.000 0.000 0.328 23 c C -0.441 173.784 174.090 0.225 0.000 1.137 23 c CA -0.634 55.821 56.329 0.211 0.000 1.390 23 c CB -0.306 42.172 42.510 -0.055 0.000 1.989 23 c HN 1.050 nan 8.230 nan 0.000 0.432 24 R N 4.369 124.958 120.500 0.149 0.000 2.294 24 R HA 0.568 4.908 4.340 0.000 0.000 0.319 24 R C -0.236 176.136 176.300 0.119 0.000 0.984 24 R CA 0.041 56.222 56.100 0.134 0.000 0.861 24 R CB 1.322 31.670 30.300 0.080 0.000 1.104 24 R HN 0.737 nan 8.270 nan 0.000 0.451 25 S N 1.582 117.378 115.700 0.160 0.000 2.545 25 S HA 0.042 4.512 4.470 0.000 0.000 0.275 25 S C 1.238 175.872 174.600 0.056 0.000 1.299 25 S CA -0.289 57.977 58.200 0.110 0.000 1.048 25 S CB 1.135 64.450 63.200 0.190 0.000 0.938 25 S HN 0.777 nan 8.310 nan 0.000 0.496 26 S N 3.714 119.425 115.700 0.019 0.000 2.453 26 S HA 0.083 4.554 4.470 0.000 0.000 0.231 26 S C 0.364 174.951 174.600 -0.023 0.000 1.005 26 S CA 0.265 58.464 58.200 -0.001 0.000 0.949 26 S CB -0.212 62.982 63.200 -0.010 0.000 0.774 26 S HN 0.789 nan 8.310 nan 0.000 0.510 27 Q N 0.793 120.568 119.800 -0.042 0.000 2.389 27 Q HA 0.536 4.877 4.340 0.000 0.000 0.277 27 Q C -1.008 174.966 176.000 -0.042 0.000 1.082 27 Q CA -0.570 55.182 55.803 -0.085 0.000 0.810 27 Q CB 2.006 30.622 28.738 -0.203 0.000 1.374 27 Q HN 0.204 nan 8.270 nan 0.000 0.422 28 S N 1.141 116.831 115.700 -0.018 0.000 2.558 28 S HA 0.085 4.555 4.470 0.000 0.000 0.288 28 S C 0.465 175.149 174.600 0.141 0.000 1.318 28 S CA -0.100 58.137 58.200 0.062 0.000 1.056 28 S CB 0.203 63.434 63.200 0.051 0.000 0.853 28 S HN 0.588 nan 8.310 nan 0.000 0.505 29 L N 4.751 126.102 121.223 0.215 0.000 2.741 29 L HA 0.184 4.525 4.340 0.000 0.000 0.237 29 L C 0.704 177.672 176.870 0.164 0.000 1.178 29 L CA -0.209 54.779 54.840 0.246 0.000 0.973 29 L CB 0.160 42.333 42.059 0.190 0.000 1.255 29 L HN 0.704 nan 8.230 nan 0.000 0.498 30 V N -5.218 114.785 119.914 0.149 0.000 3.159 30 V HA 0.155 4.276 4.120 0.000 0.000 0.333 30 V C 1.601 177.737 176.094 0.069 0.000 1.424 30 V CA 0.340 62.691 62.300 0.085 0.000 1.125 30 V CB 0.174 32.045 31.823 0.081 0.000 1.075 30 V HN 0.318 nan 8.190 nan 0.000 0.482 31 S N 1.056 116.826 115.700 0.118 0.000 2.562 31 S HA 0.097 4.568 4.470 0.000 0.000 0.221 31 S C 0.789 175.428 174.600 0.065 0.000 0.975 31 S CA 0.602 58.864 58.200 0.104 0.000 0.918 31 S CB -0.533 62.753 63.200 0.142 0.000 0.772 31 S HN 0.876 nan 8.310 nan 0.000 0.531 32 N N 0.684 119.381 118.700 -0.005 0.000 3.343 32 N HA 0.326 5.066 4.740 0.000 0.000 0.330 32 N C -0.299 175.143 175.510 -0.113 0.000 1.560 32 N CA -0.883 52.120 53.050 -0.078 0.000 0.752 32 N CB -0.357 38.044 38.487 -0.145 0.000 1.863 32 N HN -0.176 nan 8.380 nan 0.000 0.636 33 N N -0.767 117.851 118.700 -0.136 0.000 2.459 33 N HA 0.008 4.748 4.740 0.000 0.000 0.181 33 N C -0.371 175.017 175.510 -0.204 0.000 1.046 33 N CA 0.537 53.514 53.050 -0.121 0.000 0.904 33 N CB -0.205 38.226 38.487 -0.093 0.000 0.964 33 N HN 0.375 nan 8.380 nan 0.000 0.444 34 R N 1.346 121.607 120.500 -0.399 0.000 2.755 34 R HA 0.256 4.596 4.340 0.000 0.000 0.268 34 R C -0.362 175.590 176.300 -0.580 0.000 1.295 34 R CA -0.321 55.260 56.100 -0.865 0.000 1.379 34 R CB 0.618 30.137 30.300 -1.301 0.000 1.170 34 R HN -0.004 nan 8.270 nan 0.000 0.584 35 R N 1.411 121.803 120.500 -0.180 0.000 2.340 35 R HA 0.098 4.438 4.340 0.000 0.000 0.300 35 R C 0.061 176.473 176.300 0.186 0.000 1.069 35 R CA -0.402 55.708 56.100 0.018 0.000 0.984 35 R CB 0.410 30.753 30.300 0.071 0.000 1.003 35 R HN 0.596 nan 8.270 nan 0.000 0.459 36 N N 1.312 120.106 118.700 0.158 0.000 2.714 36 N HA -0.228 4.512 4.740 0.000 0.000 0.252 36 N C -1.121 174.465 175.510 0.128 0.000 1.014 36 N CA 0.226 53.372 53.050 0.161 0.000 0.735 36 N CB -0.654 37.991 38.487 0.265 0.000 0.924 36 N HN 0.493 nan 8.380 nan 0.000 0.540 37 Y N 0.619 120.810 120.300 -0.182 0.000 2.603 37 Y HA 0.309 4.859 4.550 0.000 0.000 0.341 37 Y C 0.318 175.787 175.900 -0.719 0.000 1.272 37 Y CA -0.506 57.443 58.100 -0.252 0.000 1.891 37 Y CB -0.126 38.287 38.460 -0.078 0.000 1.910 37 Y HN 0.289 nan 8.280 nan 0.000 0.432 38 L N 3.835 124.627 121.223 -0.718 0.000 2.319 38 L HA 0.480 4.821 4.340 0.000 0.000 0.281 38 L C -0.729 175.675 176.870 -0.777 0.000 1.005 38 L CA -0.299 53.986 54.840 -0.925 0.000 0.828 38 L CB 0.518 41.850 42.059 -1.211 0.000 1.227 38 L HN 0.323 nan 8.230 nan 0.000 0.415 39 H N 2.452 121.351 119.070 -0.285 0.000 2.710 39 H HA 0.451 5.007 4.556 0.000 0.000 0.361 39 H C -1.602 173.517 175.328 -0.349 0.000 1.175 39 H CA -0.720 55.202 56.048 -0.209 0.000 1.206 39 H CB 1.150 30.792 29.762 -0.200 0.000 1.750 39 H HN 0.554 nan 8.280 nan 0.000 0.553 40 W N 0.800 122.036 121.300 -0.107 0.000 2.839 40 W HA 0.409 5.070 4.660 0.000 0.000 0.334 40 W C -1.220 175.162 176.519 -0.227 0.000 1.064 40 W CA -0.560 56.777 57.345 -0.014 0.000 1.236 40 W CB 1.101 30.622 29.460 0.103 0.000 1.405 40 W HN 0.387 nan 8.180 nan 0.000 0.478 41 Y N 2.927 123.508 120.300 0.468 0.000 2.468 41 Y HA 0.643 5.194 4.550 0.000 0.000 0.342 41 Y C -0.422 175.623 175.900 0.242 0.000 1.021 41 Y CA -1.402 56.880 58.100 0.303 0.000 1.079 41 Y CB 1.740 40.362 38.460 0.270 0.000 1.226 41 Y HN 0.196 nan 8.280 nan 0.000 0.460 42 L N 3.050 124.381 121.223 0.180 0.000 2.305 42 L HA 0.476 4.817 4.340 0.000 0.000 0.284 42 L C -0.772 176.088 176.870 -0.018 0.000 1.013 42 L CA -0.564 54.166 54.840 -0.183 0.000 0.819 42 L CB 1.642 43.474 42.059 -0.378 0.000 1.227 42 L HN 0.724 nan 8.230 nan 0.000 0.417 43 Q N 4.817 124.609 119.800 -0.013 0.000 2.509 43 Q HA 0.318 4.658 4.340 0.000 0.000 0.236 43 Q C -0.866 175.122 176.000 -0.020 0.000 1.073 43 Q CA -0.490 55.346 55.803 0.054 0.000 0.867 43 Q CB 0.564 29.424 28.738 0.203 0.000 1.181 43 Q HN 0.614 nan 8.270 nan 0.000 0.526 44 K N 3.832 124.217 120.400 -0.024 0.000 2.326 44 K HA 0.227 4.548 4.320 0.000 0.000 0.275 44 K C -2.378 174.225 176.600 0.005 0.000 1.018 44 K CA -1.694 54.584 56.287 -0.015 0.000 0.962 44 K CB 0.322 32.822 32.500 0.001 0.000 0.953 44 K HN 0.407 nan 8.250 nan 0.000 0.475 45 P HA -0.088 nan 4.420 nan 0.000 0.260 45 P C 0.596 177.903 177.300 0.013 0.000 1.185 45 P CA 0.914 64.023 63.100 0.014 0.000 0.763 45 P CB 0.344 32.054 31.700 0.017 0.000 0.776 46 G N 2.135 110.942 108.800 0.011 0.000 2.179 46 G HA2 -0.238 3.723 3.960 0.000 0.000 0.260 46 G HA3 -0.238 3.723 3.960 0.000 0.000 0.260 46 G C 0.022 174.924 174.900 0.004 0.000 0.977 46 G CA -0.087 45.017 45.100 0.007 0.000 0.641 46 G HN 0.593 nan 8.290 nan 0.000 0.533 47 Q N 0.022 119.826 119.800 0.006 0.000 2.418 47 Q HA 0.691 5.031 4.340 0.000 0.000 0.276 47 Q C 0.385 176.384 176.000 -0.001 0.000 1.081 47 Q CA -0.296 55.509 55.803 0.004 0.000 0.864 47 Q CB 1.590 30.334 28.738 0.010 0.000 1.384 47 Q HN 0.595 nan 8.270 nan 0.000 0.467 48 S N -0.121 115.575 115.700 -0.006 0.000 2.632 48 S HA 0.477 4.948 4.470 0.000 0.000 0.267 48 S C -2.448 172.150 174.600 -0.004 0.000 1.276 48 S CA -1.181 57.006 58.200 -0.021 0.000 0.998 48 S CB 0.265 63.447 63.200 -0.030 0.000 0.953 48 S HN 0.271 nan 8.310 nan 0.000 0.547 49 P HA 0.327 nan 4.420 nan 0.000 0.271 49 P C -0.808 176.539 177.300 0.079 0.000 1.216 49 P CA -0.279 62.835 63.100 0.024 0.000 0.776 49 P CB 0.351 31.994 31.700 -0.096 0.000 0.881 50 K N 2.209 122.705 120.400 0.160 0.000 2.316 50 K HA 0.414 4.734 4.320 0.000 0.000 0.251 50 K C -0.713 176.036 176.600 0.247 0.000 0.934 50 K CA -1.150 55.239 56.287 0.171 0.000 0.802 50 K CB 2.003 34.567 32.500 0.107 0.000 1.171 50 K HN 0.305 nan 8.250 nan 0.000 0.426 51 L N 3.208 124.517 121.223 0.143 0.000 2.360 51 L HA 0.082 4.422 4.340 0.000 0.000 0.276 51 L C 0.513 177.385 176.870 0.003 0.000 1.121 51 L CA 0.506 55.263 54.840 -0.138 0.000 0.845 51 L CB 0.848 42.552 42.059 -0.591 0.000 1.143 51 L HN 0.517 nan 8.230 nan 0.000 0.452 52 V N 5.530 125.420 119.914 -0.040 0.000 2.599 52 V HA 0.290 4.410 4.120 0.000 0.000 0.237 52 V C 0.639 176.779 176.094 0.077 0.000 1.081 52 V CA 0.486 62.770 62.300 -0.027 0.000 1.107 52 V CB 0.136 31.899 31.823 -0.101 0.000 0.808 52 V HN 0.633 nan 8.190 nan 0.000 0.486 53 I N 0.090 120.729 120.570 0.116 0.000 2.619 53 I HA 0.439 4.610 4.170 0.000 0.000 0.292 53 I C -1.424 174.822 176.117 0.215 0.000 1.100 53 I CA -0.852 60.539 61.300 0.153 0.000 1.043 53 I CB 2.403 40.491 38.000 0.148 0.000 1.239 53 I HN 0.365 nan 8.210 nan 0.000 0.420 54 Y N 2.463 122.834 120.300 0.117 0.000 2.545 54 Y HA 0.576 5.126 4.550 0.000 0.000 0.348 54 Y C -0.186 175.835 175.900 0.201 0.000 1.002 54 Y CA -1.918 56.303 58.100 0.202 0.000 1.039 54 Y CB 1.151 39.575 38.460 -0.060 0.000 1.271 54 Y HN 0.499 nan 8.280 nan 0.000 0.467 55 K N 2.738 123.357 120.400 0.365 0.000 3.419 55 K HA -0.227 4.093 4.320 0.000 0.000 0.272 55 K C 0.277 176.867 176.600 -0.018 0.000 0.973 55 K CA 0.815 57.128 56.287 0.043 0.000 0.749 55 K CB -1.383 31.142 32.500 0.043 0.000 1.403 55 K HN 0.886 nan 8.250 nan 0.000 0.456 56 V N -2.896 117.030 119.914 0.021 0.000 0.489 56 V HA -0.476 3.644 4.120 0.000 0.000 0.092 56 V C 1.415 177.593 176.094 0.140 0.000 2.367 56 V CA 2.724 65.109 62.300 0.141 0.000 3.630 56 V CB -1.327 30.614 31.823 0.198 0.000 0.914 56 V HN 0.851 nan 8.190 nan 0.000 0.957 57 S N -1.634 114.078 115.700 0.020 0.000 2.687 57 S HA 0.239 4.709 4.470 0.000 0.000 0.247 57 S C 0.225 174.759 174.600 -0.111 0.000 1.050 57 S CA 0.062 58.253 58.200 -0.015 0.000 1.063 57 S CB 0.127 63.327 63.200 0.000 0.000 1.039 57 S HN 0.693 nan 8.310 nan 0.000 0.580 58 N N 3.049 121.571 118.700 -0.297 0.000 2.411 58 N HA 0.194 4.934 4.740 0.000 0.000 0.259 58 N C -0.645 174.676 175.510 -0.316 0.000 1.103 58 N CA -0.031 52.723 53.050 -0.493 0.000 0.954 58 N CB 0.742 38.510 38.487 -1.199 0.000 1.085 58 N HN 0.327 nan 8.380 nan 0.000 0.485 59 R N 1.750 122.207 120.500 -0.072 0.000 2.347 59 R HA 0.130 4.471 4.340 0.000 0.000 0.304 59 R C 0.150 176.581 176.300 0.218 0.000 1.072 59 R CA -0.313 55.830 56.100 0.072 0.000 0.980 59 R CB 0.415 30.757 30.300 0.070 0.000 0.986 59 R HN 0.413 nan 8.270 nan 0.000 0.448 60 F N 1.446 121.475 119.950 0.132 0.000 2.440 60 F HA 0.025 4.552 4.527 0.000 0.000 0.323 60 F C 0.889 176.738 175.800 0.080 0.000 1.192 60 F CA -0.088 58.021 58.000 0.182 0.000 1.252 60 F CB 0.974 40.052 39.000 0.130 0.000 1.214 60 F HN 0.351 nan 8.300 nan 0.000 0.578 61 S N 2.009 117.226 115.700 -0.805 0.000 2.673 61 S HA 0.313 4.783 4.470 0.000 0.000 0.308 61 S C 0.911 175.294 174.600 -0.361 0.000 1.246 61 S CA 0.974 58.746 58.200 -0.712 0.000 1.077 61 S CB -0.841 61.649 63.200 -1.182 0.000 0.814 61 S HN 1.617 nan 8.310 nan 0.000 0.503 62 G N 2.975 111.674 108.800 -0.168 0.000 2.159 62 G HA2 -0.220 3.741 3.960 0.000 0.000 0.256 62 G HA3 -0.220 3.741 3.960 0.000 0.000 0.256 62 G C 0.036 174.930 174.900 -0.011 0.000 0.977 62 G CA 0.066 45.128 45.100 -0.063 0.000 0.652 62 G HN 0.997 nan 8.290 nan 0.000 0.531 63 V N 3.473 123.387 119.914 -0.001 0.000 2.385 63 V HA 0.413 4.533 4.120 0.000 0.000 0.269 63 V C -0.893 175.257 176.094 0.095 0.000 1.043 63 V CA -1.378 60.931 62.300 0.016 0.000 0.906 63 V CB 1.202 33.016 31.823 -0.016 0.000 0.995 63 V HN 0.275 nan 8.190 nan 0.000 0.467 64 P HA 0.059 nan 4.420 nan 0.000 0.267 64 P C 0.262 177.702 177.300 0.234 0.000 1.201 64 P CA -0.118 63.100 63.100 0.196 0.000 0.775 64 P CB 0.924 32.765 31.700 0.235 0.000 0.854 65 D N 1.318 121.795 120.400 0.129 0.000 2.172 65 D HA -0.202 4.438 4.640 0.000 0.000 0.196 65 D C 1.896 178.233 176.300 0.062 0.000 0.999 65 D CA 1.505 55.553 54.000 0.080 0.000 0.856 65 D CB -0.339 40.484 40.800 0.038 0.000 0.934 65 D HN 0.575 nan 8.370 nan 0.000 0.453 66 R N -0.300 120.218 120.500 0.029 0.000 2.328 66 R HA -0.012 4.328 4.340 0.000 0.000 0.207 66 R C 0.119 176.255 176.300 -0.273 0.000 1.056 66 R CA 0.249 56.268 56.100 -0.135 0.000 1.016 66 R CB -0.486 29.676 30.300 -0.229 0.000 0.872 66 R HN 0.066 nan 8.270 nan 0.000 0.471 67 F N 1.786 121.715 119.950 -0.034 0.000 2.394 67 F HA 0.325 4.852 4.527 0.000 0.000 0.340 67 F C 0.551 176.306 175.800 -0.074 0.000 1.105 67 F CA -0.256 57.706 58.000 -0.063 0.000 1.124 67 F CB 1.723 40.707 39.000 -0.027 0.000 1.145 67 F HN 0.075 nan 8.300 nan 0.000 0.505 68 S N 1.287 117.016 115.700 0.048 0.000 2.570 68 S HA 0.918 5.388 4.470 0.000 0.000 0.270 68 S C -0.861 173.698 174.600 -0.068 0.000 1.149 68 S CA -0.754 57.443 58.200 -0.005 0.000 0.837 68 S CB 1.720 64.904 63.200 -0.026 0.000 1.124 68 S HN 0.994 nan 8.310 nan 0.000 0.465 69 G N 0.278 109.060 108.800 -0.030 0.000 2.612 69 G HA2 0.767 4.727 3.960 0.000 0.000 0.298 69 G HA3 0.767 4.727 3.960 0.000 0.000 0.298 69 G C -0.860 174.083 174.900 0.071 0.000 1.336 69 G CA -0.363 44.734 45.100 -0.005 0.000 0.953 69 G HN 1.674 nan 8.290 nan 0.000 0.482 70 S N -0.933 114.845 115.700 0.130 0.000 2.607 70 S HA 0.973 5.443 4.470 0.000 0.000 0.273 70 S C -0.126 174.600 174.600 0.211 0.000 1.148 70 S CA -0.091 58.186 58.200 0.129 0.000 0.833 70 S CB 1.852 65.080 63.200 0.048 0.000 1.130 70 S HN 2.644 nan 8.310 nan 0.000 0.470 71 G N -0.287 108.578 108.800 0.109 0.000 2.357 71 G HA2 0.427 4.387 3.960 0.000 0.000 0.643 71 G HA3 0.427 4.387 3.960 0.000 0.000 0.643 71 G C -0.884 173.974 174.900 -0.070 0.000 1.358 71 G CA -0.169 44.860 45.100 -0.118 0.000 0.986 71 G HN 1.697 nan 8.290 nan 0.000 0.620 72 S N -0.625 114.853 115.700 -0.369 0.000 2.548 72 S HA 0.797 5.267 4.470 0.000 0.000 0.278 72 S C 0.842 175.319 174.600 -0.204 0.000 1.150 72 S CA 1.423 59.572 58.200 -0.085 0.000 0.907 72 S CB 0.953 64.149 63.200 -0.007 0.000 1.108 72 S HN 2.941 nan 8.310 nan 0.000 0.459 73 G N 3.208 112.050 108.800 0.070 0.000 3.594 73 G HA2 -0.312 3.649 3.960 0.000 0.000 0.285 73 G HA3 -0.312 3.649 3.960 0.000 0.000 0.285 73 G C 0.901 175.867 174.900 0.110 0.000 1.551 73 G CA 1.226 46.361 45.100 0.058 0.000 1.061 73 G HN 1.916 nan 8.290 nan 0.000 0.624 74 T N -2.298 112.200 114.554 -0.093 0.000 2.986 74 T HA 0.398 4.748 4.350 0.000 0.000 0.264 74 T C -0.139 174.486 174.700 -0.125 0.000 0.964 74 T CA 1.091 63.208 62.100 0.028 0.000 0.895 74 T CB 0.724 69.609 68.868 0.028 0.000 1.163 74 T HN 0.478 nan 8.240 nan 0.000 0.517 75 D N 1.256 121.349 120.400 -0.511 0.000 2.425 75 D HA 0.524 5.165 4.640 0.000 0.000 0.240 75 D C -1.303 174.566 176.300 -0.718 0.000 1.080 75 D CA -0.292 53.485 54.000 -0.371 0.000 0.836 75 D CB 1.394 42.088 40.800 -0.177 0.000 1.125 75 D HN 0.260 nan 8.370 nan 0.000 0.525 76 F N 0.283 120.311 119.950 0.130 0.000 2.546 76 F HA 0.488 5.015 4.527 0.000 0.000 0.320 76 F C 0.702 176.704 175.800 0.336 0.000 1.076 76 F CA -0.573 57.563 58.000 0.226 0.000 0.928 76 F CB 2.268 41.408 39.000 0.234 0.000 1.189 76 F HN -0.081 nan 8.300 nan 0.000 0.465 77 T N 2.984 117.797 114.554 0.431 0.000 2.893 77 T HA 0.553 4.903 4.350 0.000 0.000 0.293 77 T C -1.608 173.038 174.700 -0.089 0.000 1.027 77 T CA -0.520 61.696 62.100 0.194 0.000 0.988 77 T CB 1.938 70.832 68.868 0.044 0.000 1.043 77 T HN 0.437 nan 8.240 nan 0.000 0.461 78 L N 2.807 123.701 121.223 -0.548 0.000 2.313 78 L HA 0.680 5.020 4.340 0.000 0.000 0.283 78 L C -0.395 176.193 176.870 -0.471 0.000 1.013 78 L CA -0.334 53.987 54.840 -0.865 0.000 0.816 78 L CB 1.053 42.083 42.059 -1.714 0.000 1.236 78 L HN 0.493 nan 8.230 nan 0.000 0.419 79 K N 5.668 125.873 120.400 -0.325 0.000 2.270 79 K HA 0.601 4.921 4.320 0.000 0.000 0.255 79 K C -1.464 174.939 176.600 -0.328 0.000 0.936 79 K CA -0.614 55.513 56.287 -0.268 0.000 0.809 79 K CB 1.252 33.644 32.500 -0.179 0.000 1.131 79 K HN 0.686 nan 8.250 nan 0.000 0.427 80 I N 3.973 124.318 120.570 -0.375 0.000 2.437 80 I HA 0.053 4.223 4.170 0.000 0.000 0.279 80 I C 1.257 177.170 176.117 -0.339 0.000 1.028 80 I CA -0.490 60.494 61.300 -0.525 0.000 1.142 80 I CB 1.731 39.370 38.000 -0.601 0.000 1.266 80 I HN 0.744 nan 8.210 nan 0.000 0.461 81 S N 5.262 120.785 115.700 -0.294 0.000 2.419 81 S HA -0.142 4.329 4.470 0.000 0.000 0.233 81 S C 1.057 175.562 174.600 -0.158 0.000 1.016 81 S CA 0.752 58.841 58.200 -0.186 0.000 0.974 81 S CB -0.002 63.112 63.200 -0.144 0.000 0.786 81 S HN 0.771 nan 8.310 nan 0.000 0.492 82 R N 0.490 120.882 120.500 -0.180 0.000 2.912 82 R HA 0.406 4.746 4.340 0.000 0.000 0.278 82 R C -1.754 174.473 176.300 -0.121 0.000 1.533 82 R CA -0.435 55.593 56.100 -0.121 0.000 1.061 82 R CB 1.043 31.293 30.300 -0.084 0.000 1.313 82 R HN 0.109 nan 8.270 nan 0.000 0.443 83 V N 3.583 123.432 119.914 -0.109 0.000 2.617 83 V HA 0.255 4.375 4.120 0.000 0.000 0.304 83 V C 0.813 176.892 176.094 -0.026 0.000 1.040 83 V CA 0.940 63.195 62.300 -0.075 0.000 1.149 83 V CB 0.738 32.529 31.823 -0.053 0.000 0.914 83 V HN 0.834 nan 8.190 nan 0.000 0.487 84 A N 4.481 127.306 122.820 0.009 0.000 2.322 84 A HA 0.829 5.149 4.320 0.000 0.000 0.327 84 A C 1.228 178.848 177.584 0.059 0.000 1.134 84 A CA -0.020 52.038 52.037 0.035 0.000 0.831 84 A CB 1.269 20.299 19.000 0.051 0.000 1.288 84 A HN 1.104 nan 8.150 nan 0.000 0.472 85 A N 0.064 122.915 122.820 0.052 0.000 1.908 85 A HA -0.162 4.158 4.320 0.000 0.000 0.218 85 A C 1.674 179.302 177.584 0.074 0.000 1.181 85 A CA 1.967 54.037 52.037 0.055 0.000 0.627 85 A CB -0.853 18.171 19.000 0.040 0.000 0.818 85 A HN 0.980 nan 8.150 nan 0.000 0.445 86 E N -0.508 119.743 120.200 0.084 0.000 2.463 86 E HA -0.176 4.174 4.350 0.000 0.000 0.201 86 E C 0.229 176.919 176.600 0.149 0.000 1.045 86 E CA 1.154 57.614 56.400 0.100 0.000 0.872 86 E CB -0.258 29.501 29.700 0.098 0.000 0.797 86 E HN 0.514 nan 8.360 nan 0.000 0.538 87 D N 0.845 121.360 120.400 0.191 0.000 2.354 87 D HA 0.111 4.751 4.640 0.000 0.000 0.209 87 D C 0.576 177.048 176.300 0.287 0.000 1.015 87 D CA 0.154 54.346 54.000 0.319 0.000 0.867 87 D CB 0.161 41.153 40.800 0.320 0.000 0.933 87 D HN 0.219 nan 8.370 nan 0.000 0.520 88 L N 0.357 121.684 121.223 0.174 0.000 2.439 88 L HA 0.464 4.805 4.340 0.000 0.000 0.269 88 L C 1.283 178.200 176.870 0.077 0.000 1.179 88 L CA 0.167 55.092 54.840 0.141 0.000 0.828 88 L CB 0.728 42.840 42.059 0.089 0.000 1.106 88 L HN 0.091 nan 8.230 nan 0.000 0.467 89 G N 1.824 110.662 108.800 0.064 0.000 2.320 89 G HA2 0.147 4.108 3.960 0.000 0.000 0.274 89 G HA3 0.147 4.108 3.960 0.000 0.000 0.274 89 G C -2.147 172.724 174.900 -0.049 0.000 1.324 89 G CA -0.953 44.135 45.100 -0.020 0.000 0.957 89 G HN 0.409 nan 8.290 nan 0.000 0.481 90 L N 0.591 121.737 121.223 -0.129 0.000 2.272 90 L HA 0.789 5.130 4.340 0.000 0.000 0.289 90 L C -1.032 175.638 176.870 -0.334 0.000 1.032 90 L CA -1.112 53.612 54.840 -0.194 0.000 0.810 90 L CB 0.635 42.578 42.059 -0.194 0.000 1.205 90 L HN 0.501 nan 8.230 nan 0.000 0.422 91 Y N 5.117 125.328 120.300 -0.149 0.000 2.326 91 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 91 Y C -0.646 175.177 175.900 -0.129 0.000 1.023 91 Y CA 0.137 58.261 58.100 0.040 0.000 1.143 91 Y CB 1.079 39.662 38.460 0.205 0.000 1.183 91 Y HN 0.420 nan 8.280 nan 0.000 0.485 92 F N 2.569 122.787 119.950 0.447 0.000 2.507 92 F HA 0.502 5.029 4.527 0.000 0.000 0.325 92 F C -0.004 175.969 175.800 0.290 0.000 1.116 92 F CA -1.220 56.985 58.000 0.343 0.000 0.930 92 F CB 0.972 40.163 39.000 0.320 0.000 1.146 92 F HN 0.504 nan 8.300 nan 0.000 0.447 93 c N 0.583 119.266 118.600 0.139 0.000 2.335 93 c HA 0.914 5.484 4.570 0.000 0.000 0.363 93 c C 0.155 174.223 174.090 -0.036 0.000 1.198 93 c CA -0.841 55.231 56.329 -0.428 0.000 2.279 93 c CB 1.098 42.944 42.510 -1.106 0.000 2.334 93 c HN 0.876 nan 8.230 nan 0.000 0.559 94 S N 0.754 116.349 115.700 -0.176 0.000 2.537 94 S HA 0.666 5.137 4.470 0.000 0.000 0.270 94 S C -1.518 172.917 174.600 -0.276 0.000 1.142 94 S CA -0.397 57.707 58.200 -0.159 0.000 0.870 94 S CB 1.627 64.828 63.200 0.002 0.000 1.112 94 S HN 1.113 nan 8.310 nan 0.000 0.466 95 Q N 1.453 121.093 119.800 -0.267 0.000 2.365 95 Q HA 0.741 5.081 4.340 0.000 0.000 0.269 95 Q C -0.219 175.723 176.000 -0.095 0.000 1.061 95 Q CA -0.602 55.057 55.803 -0.239 0.000 0.816 95 Q CB 1.681 30.304 28.738 -0.191 0.000 1.325 95 Q HN 0.545 nan 8.270 nan 0.000 0.446 96 S N 0.335 116.059 115.700 0.040 0.000 2.749 96 S HA 0.212 4.682 4.470 0.000 0.000 0.246 96 S C 0.517 175.156 174.600 0.066 0.000 1.023 96 S CA -0.053 58.226 58.200 0.132 0.000 1.012 96 S CB 0.152 63.526 63.200 0.290 0.000 0.942 96 S HN 0.448 nan 8.310 nan 0.000 0.531 97 S N 1.788 117.444 115.700 -0.073 0.000 2.371 97 S HA 0.082 4.552 4.470 0.000 0.000 0.224 97 S C 0.508 174.791 174.600 -0.528 0.000 1.029 97 S CA 0.636 58.590 58.200 -0.409 0.000 0.978 97 S CB -0.212 62.752 63.200 -0.392 0.000 0.833 97 S HN 0.712 nan 8.310 nan 0.000 0.466 98 H N -0.501 118.506 119.070 -0.105 0.000 2.670 98 H HA 0.459 5.016 4.556 0.000 0.000 0.361 98 H C -0.778 174.513 175.328 -0.062 0.000 1.169 98 H CA -0.681 55.319 56.048 -0.079 0.000 1.198 98 H CB 1.297 31.018 29.762 -0.067 0.000 1.700 98 H HN -0.053 nan 8.280 nan 0.000 0.542 99 V N 4.347 124.297 119.914 0.060 0.000 2.465 99 V HA 0.167 4.287 4.120 0.000 0.000 0.279 99 V C -1.404 174.703 176.094 0.022 0.000 1.045 99 V CA -1.050 61.261 62.300 0.020 0.000 0.938 99 V CB 1.010 32.836 31.823 0.005 0.000 0.986 99 V HN 0.668 nan 8.190 nan 0.000 0.467 100 P HA 0.388 nan 4.420 nan 0.000 0.281 100 P C -0.593 176.687 177.300 -0.033 0.000 1.281 100 P CA -0.817 62.277 63.100 -0.009 0.000 0.811 100 P CB 1.267 32.963 31.700 -0.006 0.000 1.154 101 L N 1.126 122.312 121.223 -0.062 0.000 2.455 101 L HA 0.277 4.617 4.340 0.000 0.000 0.272 101 L C 0.089 176.820 176.870 -0.232 0.000 1.174 101 L CA 0.224 54.975 54.840 -0.148 0.000 0.869 101 L CB 0.262 42.239 42.059 -0.137 0.000 1.130 101 L HN 0.681 nan 8.230 nan 0.000 0.474 102 T N 0.849 115.216 114.554 -0.312 0.000 2.916 102 T HA 0.637 4.988 4.350 0.000 0.000 0.292 102 T C -0.662 173.762 174.700 -0.461 0.000 1.064 102 T CA -0.693 61.253 62.100 -0.256 0.000 1.011 102 T CB 1.467 70.288 68.868 -0.077 0.000 1.152 102 T HN 0.346 nan 8.240 nan 0.000 0.510 103 F N -0.228 119.712 119.950 -0.017 0.000 2.546 103 F HA 0.703 5.230 4.527 0.001 0.000 0.320 103 F C 1.091 176.935 175.800 0.073 0.000 1.076 103 F CA -0.792 57.211 58.000 0.006 0.000 0.928 103 F CB 1.842 40.780 39.000 -0.104 0.000 1.189 103 F HN 1.020 nan 8.300 nan 0.000 0.465 104 G N -0.159 108.849 108.800 0.347 0.000 2.599 104 G HA2 0.329 4.289 3.960 0.000 0.000 0.264 104 G HA3 0.329 4.289 3.960 0.000 0.000 0.264 104 G C 0.697 175.794 174.900 0.328 0.000 1.200 104 G CA -0.100 45.151 45.100 0.253 0.000 0.896 104 G HN 0.768 nan 8.290 nan 0.000 0.536 105 S N -0.883 114.935 115.700 0.197 0.000 2.515 105 S HA 0.333 4.804 4.470 0.000 0.000 0.231 105 S C 1.322 175.992 174.600 0.117 0.000 0.987 105 S CA 0.632 58.929 58.200 0.162 0.000 0.936 105 S CB -0.688 62.576 63.200 0.105 0.000 0.766 105 S HN 2.392 nan 8.310 nan 0.000 0.528 106 G N -0.306 108.526 108.800 0.053 0.000 2.722 106 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 106 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 106 G C -0.602 174.267 174.900 -0.051 0.000 1.282 106 G CA -0.456 44.534 45.100 -0.184 0.000 0.817 106 G HN 0.524 nan 8.290 nan 0.000 0.605 107 T N 2.294 116.832 114.554 -0.026 0.000 2.847 107 T HA 0.483 4.833 4.350 0.000 0.000 0.291 107 T C 0.176 174.927 174.700 0.086 0.000 0.998 107 T CA -0.612 61.532 62.100 0.072 0.000 0.967 107 T CB 1.500 70.447 68.868 0.132 0.000 0.954 107 T HN 0.697 nan 8.240 nan 0.000 0.441 108 K N 3.816 124.247 120.400 0.052 0.000 2.262 108 K HA 0.400 4.721 4.320 0.000 0.000 0.282 108 K C -0.765 175.894 176.600 0.099 0.000 1.066 108 K CA -0.744 55.580 56.287 0.061 0.000 0.901 108 K CB 0.478 32.994 32.500 0.026 0.000 1.089 108 K HN 0.341 nan 8.250 nan 0.000 0.476 109 L N 5.797 127.116 121.223 0.161 0.000 2.260 109 L HA 0.231 4.571 4.340 0.000 0.000 0.289 109 L C -0.790 176.140 176.870 0.099 0.000 1.057 109 L CA 0.444 55.370 54.840 0.144 0.000 0.811 109 L CB 0.612 42.817 42.059 0.244 0.000 1.184 109 L HN 0.706 nan 8.230 nan 0.000 0.429 110 E N 4.739 124.977 120.200 0.063 0.000 2.383 110 E HA 0.430 4.780 4.350 0.000 0.000 0.275 110 E C -1.003 175.617 176.600 0.034 0.000 0.918 110 E CA -1.097 55.331 56.400 0.047 0.000 0.764 110 E CB 1.548 31.270 29.700 0.037 0.000 1.252 110 E HN 0.199 nan 8.360 nan 0.000 0.449 111 I N 1.769 122.357 120.570 0.030 0.000 2.710 111 I HA -0.014 4.157 4.170 0.000 0.000 0.286 111 I C 0.729 176.855 176.117 0.016 0.000 1.181 111 I CA 0.238 61.550 61.300 0.021 0.000 1.430 111 I CB 0.084 38.096 38.000 0.020 0.000 1.367 111 I HN 0.644 nan 8.210 nan 0.000 0.577 112 K N 7.005 127.411 120.400 0.011 0.000 2.368 112 K HA 0.148 4.468 4.320 0.000 0.000 0.282 112 K C 0.196 176.801 176.600 0.008 0.000 1.035 112 K CA -0.315 55.976 56.287 0.008 0.000 0.973 112 K CB 0.742 33.245 32.500 0.004 0.000 0.957 112 K HN 0.539 nan 8.250 nan 0.000 0.474 113 R N 0.000 120.505 120.500 0.008 0.000 2.786 113 R HA 0.000 4.340 4.340 0.000 0.000 0.208 113 R CA 0.000 56.105 56.100 0.007 0.000 0.921 113 R CB 0.000 30.305 30.300 0.008 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535