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 1bfv_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 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 0.469 121.023 120.570 -0.026 0.000 2.379 2 I HA 0.212 4.382 4.170 0.001 0.000 0.290 2 I C -0.096 176.010 176.117 -0.018 0.000 1.063 2 I CA -0.260 61.020 61.300 -0.033 0.000 1.351 2 I CB 0.478 38.455 38.000 -0.038 0.000 1.410 2 I HN 0.176 nan 8.210 nan 0.000 0.505 3 E N 6.854 127.050 120.200 -0.006 0.000 2.259 3 E HA 0.399 4.749 4.350 0.001 0.000 0.281 3 E C -0.728 175.882 176.600 0.018 0.000 1.027 3 E CA -0.132 56.276 56.400 0.013 0.000 0.838 3 E CB 1.013 30.725 29.700 0.019 0.000 1.066 3 E HN 0.422 nan 8.360 nan 0.000 0.401 4 L N 3.442 124.681 121.223 0.028 0.000 2.337 4 L HA 0.329 4.669 4.340 0.001 0.000 0.269 4 L C -0.384 176.520 176.870 0.057 0.000 1.018 4 L CA -0.581 54.275 54.840 0.026 0.000 0.876 4 L CB 1.139 43.190 42.059 -0.013 0.000 1.236 4 L HN 0.363 nan 8.230 nan 0.000 0.436 5 T N 2.368 116.959 114.554 0.062 0.000 2.723 5 T HA 0.259 4.609 4.350 0.001 0.000 0.297 5 T C 0.024 174.778 174.700 0.090 0.000 0.925 5 T CA -0.301 61.842 62.100 0.072 0.000 1.030 5 T CB 0.618 69.522 68.868 0.060 0.000 0.905 5 T HN 0.454 nan 8.240 nan 0.000 0.502 6 Q N 1.917 121.778 119.800 0.100 0.000 2.241 6 Q HA 0.551 4.891 4.340 0.001 0.000 0.254 6 Q C -0.412 175.655 176.000 0.112 0.000 0.917 6 Q CA -0.496 55.386 55.803 0.132 0.000 0.919 6 Q CB 1.463 30.294 28.738 0.156 0.000 1.237 6 Q HN 0.463 nan 8.270 nan 0.000 0.434 7 S N 3.025 118.799 115.700 0.122 0.000 2.502 7 S HA 0.571 5.041 4.470 0.001 0.000 0.304 7 S C -2.431 172.218 174.600 0.080 0.000 1.097 7 S CA -1.287 56.965 58.200 0.086 0.000 1.045 7 S CB 1.423 64.665 63.200 0.070 0.000 1.019 7 S HN 0.429 nan 8.310 nan 0.000 0.481 8 P HA 0.369 nan 4.420 nan 0.000 0.278 8 P C -2.434 174.898 177.300 0.053 0.000 1.258 8 P CA -1.707 61.421 63.100 0.046 0.000 0.811 8 P CB 0.451 32.169 31.700 0.029 0.000 1.063 9 P HA -0.073 nan 4.420 nan 0.000 0.216 9 P C 0.580 177.902 177.300 0.037 0.000 1.150 9 P CA 1.569 64.695 63.100 0.043 0.000 0.837 9 P CB 0.175 31.898 31.700 0.038 0.000 0.786 10 S N -1.015 114.706 115.700 0.034 0.000 2.538 10 S HA 0.606 5.076 4.470 0.001 0.000 0.288 10 S C -1.608 173.009 174.600 0.029 0.000 1.108 10 S CA -0.729 57.490 58.200 0.032 0.000 0.971 10 S CB 0.502 63.718 63.200 0.027 0.000 1.041 10 S HN -0.106 nan 8.310 nan 0.000 0.483 11 L N 6.197 127.439 121.223 0.031 0.000 2.427 11 L HA 0.651 4.991 4.340 0.001 0.000 0.264 11 L C -2.744 174.138 176.870 0.019 0.000 0.989 11 L CA -1.676 53.176 54.840 0.019 0.000 0.865 11 L CB 1.793 43.858 42.059 0.010 0.000 1.209 11 L HN 0.406 nan 8.230 nan 0.000 0.430 12 P HA 0.355 nan 4.420 nan 0.000 0.276 12 P C -1.005 176.298 177.300 0.005 0.000 1.235 12 P CA -0.114 62.994 63.100 0.012 0.000 0.772 12 P CB 1.291 32.997 31.700 0.010 0.000 0.871 13 V N 0.162 120.080 119.914 0.007 0.000 3.130 13 V HA 0.770 4.890 4.120 0.001 0.000 0.310 13 V C -0.545 175.549 176.094 -0.000 0.000 1.158 13 V CA -0.866 61.433 62.300 -0.003 0.000 1.029 13 V CB 2.113 33.932 31.823 -0.006 0.000 1.057 13 V HN 0.353 nan 8.190 nan 0.000 0.436 14 S N 1.882 117.578 115.700 -0.008 0.000 2.537 14 S HA 0.714 5.184 4.470 0.001 0.000 0.301 14 S C -0.320 174.274 174.600 -0.009 0.000 1.092 14 S CA -0.683 57.514 58.200 -0.006 0.000 1.048 14 S CB 1.380 64.575 63.200 -0.009 0.000 1.053 14 S HN 0.760 nan 8.310 nan 0.000 0.501 15 L N 2.198 123.419 121.223 -0.004 0.000 2.490 15 L HA 0.307 4.648 4.340 0.001 0.000 0.274 15 L C 1.499 178.360 176.870 -0.016 0.000 1.201 15 L CA 0.629 55.466 54.840 -0.006 0.000 0.869 15 L CB -0.194 41.866 42.059 0.003 0.000 1.123 15 L HN 1.108 nan 8.230 nan 0.000 0.484 16 G N 1.507 110.292 108.800 -0.026 0.000 2.175 16 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 16 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 16 G C 0.082 174.955 174.900 -0.045 0.000 0.982 16 G CA -0.241 44.839 45.100 -0.034 0.000 0.641 16 G HN 0.612 nan 8.290 nan 0.000 0.527 17 D N 0.393 120.765 120.400 -0.047 0.000 2.357 17 D HA 0.463 5.103 4.640 0.001 0.000 0.242 17 D C 0.638 176.888 176.300 -0.083 0.000 1.153 17 D CA 0.291 54.258 54.000 -0.055 0.000 0.918 17 D CB 0.781 41.552 40.800 -0.048 0.000 1.181 17 D HN 0.540 nan 8.370 nan 0.000 0.435 18 Q N 0.777 120.526 119.800 -0.085 0.000 2.322 18 Q HA 0.530 4.870 4.340 0.001 0.000 0.265 18 Q C -1.276 174.655 176.000 -0.115 0.000 0.985 18 Q CA -0.751 54.984 55.803 -0.113 0.000 0.849 18 Q CB 1.311 29.990 28.738 -0.100 0.000 1.274 18 Q HN 0.332 nan 8.270 nan 0.000 0.449 19 V N 0.401 120.223 119.914 -0.154 0.000 3.001 19 V HA 0.840 4.960 4.120 0.001 0.000 0.314 19 V C -0.895 175.089 176.094 -0.183 0.000 1.099 19 V CA -0.618 61.593 62.300 -0.148 0.000 0.989 19 V CB 2.272 34.009 31.823 -0.144 0.000 1.040 19 V HN 0.717 nan 8.190 nan 0.000 0.434 20 S N 3.675 119.284 115.700 -0.151 0.000 2.594 20 S HA 0.766 5.236 4.470 0.001 0.000 0.296 20 S C -0.464 174.056 174.600 -0.135 0.000 1.124 20 S CA -0.537 57.568 58.200 -0.158 0.000 1.011 20 S CB 1.205 64.340 63.200 -0.108 0.000 1.016 20 S HN 1.137 nan 8.310 nan 0.000 0.485 21 I N 0.212 120.675 120.570 -0.178 0.000 2.693 21 I HA 0.874 5.045 4.170 0.001 0.000 0.303 21 I C -0.314 175.844 176.117 0.068 0.000 1.025 21 I CA -0.567 60.692 61.300 -0.068 0.000 1.086 21 I CB 2.118 40.055 38.000 -0.105 0.000 1.268 21 I HN 0.530 nan 8.210 nan 0.000 0.440 22 S N 4.094 119.906 115.700 0.186 0.000 2.532 22 S HA 0.619 5.089 4.470 0.001 0.000 0.301 22 S C -1.015 173.811 174.600 0.375 0.000 1.083 22 S CA -0.519 57.850 58.200 0.282 0.000 1.025 22 S CB 1.615 64.902 63.200 0.146 0.000 1.056 22 S HN 0.908 nan 8.310 nan 0.000 0.494 23 c N 5.651 124.493 118.600 0.404 0.000 2.356 23 c HA 0.672 5.242 4.570 0.001 0.000 0.324 23 c C -0.345 173.885 174.090 0.234 0.000 1.167 23 c CA -0.629 55.840 56.329 0.233 0.000 1.420 23 c CB -0.502 41.979 42.510 -0.048 0.000 2.036 23 c HN 1.023 nan 8.230 nan 0.000 0.435 24 R N 4.394 124.986 120.500 0.154 0.000 2.295 24 R HA 0.537 4.877 4.340 0.001 0.000 0.324 24 R C -0.213 176.157 176.300 0.117 0.000 0.968 24 R CA 0.049 56.228 56.100 0.132 0.000 0.837 24 R CB 1.293 31.639 30.300 0.077 0.000 1.133 24 R HN 0.747 nan 8.270 nan 0.000 0.450 25 S N 1.668 117.463 115.700 0.158 0.000 2.545 25 S HA 0.036 4.506 4.470 0.001 0.000 0.275 25 S C 1.286 175.921 174.600 0.058 0.000 1.299 25 S CA -0.256 58.013 58.200 0.114 0.000 1.048 25 S CB 1.202 64.515 63.200 0.188 0.000 0.938 25 S HN 0.775 nan 8.310 nan 0.000 0.496 26 S N 3.710 119.424 115.700 0.024 0.000 2.453 26 S HA 0.089 4.560 4.470 0.001 0.000 0.231 26 S C 0.423 175.011 174.600 -0.020 0.000 1.005 26 S CA 0.281 58.482 58.200 0.002 0.000 0.949 26 S CB -0.223 62.973 63.200 -0.006 0.000 0.774 26 S HN 0.796 nan 8.310 nan 0.000 0.510 27 Q N 0.495 120.274 119.800 -0.035 0.000 2.456 27 Q HA 0.529 4.870 4.340 0.001 0.000 0.283 27 Q C -1.108 174.867 176.000 -0.042 0.000 1.084 27 Q CA -0.646 55.108 55.803 -0.081 0.000 0.801 27 Q CB 1.950 30.575 28.738 -0.188 0.000 1.434 27 Q HN 0.193 nan 8.270 nan 0.000 0.419 28 S N 0.706 116.386 115.700 -0.034 0.000 2.549 28 S HA 0.119 4.590 4.470 0.001 0.000 0.286 28 S C 0.487 175.161 174.600 0.124 0.000 1.314 28 S CA -0.168 58.060 58.200 0.045 0.000 1.062 28 S CB 0.163 63.383 63.200 0.033 0.000 0.865 28 S HN 0.560 nan 8.310 nan 0.000 0.498 29 L N 4.864 126.214 121.223 0.212 0.000 2.653 29 L HA 0.166 4.506 4.340 0.001 0.000 0.231 29 L C 0.840 177.815 176.870 0.175 0.000 1.153 29 L CA -0.167 54.824 54.840 0.251 0.000 0.933 29 L CB 0.090 42.266 42.059 0.194 0.000 1.175 29 L HN 0.713 nan 8.230 nan 0.000 0.473 30 V N -5.076 114.930 119.914 0.154 0.000 3.159 30 V HA 0.156 4.277 4.120 0.001 0.000 0.333 30 V C 1.644 177.783 176.094 0.075 0.000 1.424 30 V CA 0.400 62.755 62.300 0.092 0.000 1.125 30 V CB 0.221 32.095 31.823 0.085 0.000 1.075 30 V HN 0.324 nan 8.190 nan 0.000 0.482 31 S N 0.917 116.691 115.700 0.124 0.000 2.562 31 S HA 0.093 4.563 4.470 0.001 0.000 0.221 31 S C 0.786 175.435 174.600 0.081 0.000 0.975 31 S CA 0.599 58.862 58.200 0.104 0.000 0.918 31 S CB -0.535 62.734 63.200 0.114 0.000 0.772 31 S HN 0.879 nan 8.310 nan 0.000 0.531 32 N N 0.692 119.409 118.700 0.029 0.000 3.343 32 N HA 0.357 5.098 4.740 0.001 0.000 0.330 32 N C -0.239 175.216 175.510 -0.091 0.000 1.560 32 N CA -0.854 52.167 53.050 -0.048 0.000 0.752 32 N CB -0.397 38.025 38.487 -0.108 0.000 1.863 32 N HN -0.142 nan 8.380 nan 0.000 0.636 33 N N -0.853 117.775 118.700 -0.120 0.000 2.459 33 N HA 0.010 4.750 4.740 0.001 0.000 0.181 33 N C -0.395 175.000 175.510 -0.192 0.000 1.046 33 N CA 0.604 53.588 53.050 -0.110 0.000 0.904 33 N CB -0.189 38.247 38.487 -0.086 0.000 0.964 33 N HN 0.381 nan 8.380 nan 0.000 0.444 34 R N 1.066 121.334 120.500 -0.386 0.000 2.471 34 R HA 0.282 4.622 4.340 0.001 0.000 0.292 34 R C -0.449 175.482 176.300 -0.615 0.000 1.192 34 R CA -0.373 55.205 56.100 -0.869 0.000 1.257 34 R CB 0.827 30.319 30.300 -1.347 0.000 1.130 34 R HN -0.045 nan 8.270 nan 0.000 0.558 35 R N 1.653 122.025 120.500 -0.214 0.000 2.267 35 R HA 0.080 4.420 4.340 0.001 0.000 0.319 35 R C -0.119 176.284 176.300 0.171 0.000 1.067 35 R CA -0.280 55.827 56.100 0.012 0.000 0.936 35 R CB 0.330 30.677 30.300 0.077 0.000 1.006 35 R HN 0.617 nan 8.270 nan 0.000 0.452 36 N N 1.777 120.558 118.700 0.134 0.000 2.688 36 N HA -0.232 4.508 4.740 0.001 0.000 0.258 36 N C -1.195 174.385 175.510 0.116 0.000 1.016 36 N CA 0.244 53.370 53.050 0.126 0.000 0.747 36 N CB -0.572 38.066 38.487 0.253 0.000 0.895 36 N HN 0.495 nan 8.380 nan 0.000 0.543 37 Y N 0.667 120.852 120.300 -0.192 0.000 2.667 37 Y HA 0.357 4.907 4.550 0.000 0.000 0.340 37 Y C 0.270 175.731 175.900 -0.732 0.000 1.303 37 Y CA -0.674 57.283 58.100 -0.239 0.000 1.769 37 Y CB 0.016 38.437 38.460 -0.065 0.000 1.804 37 Y HN 0.332 nan 8.280 nan 0.000 0.451 38 L N 3.937 124.723 121.223 -0.727 0.000 2.319 38 L HA 0.496 4.836 4.340 0.001 0.000 0.281 38 L C -0.830 175.575 176.870 -0.775 0.000 1.005 38 L CA -0.314 53.964 54.840 -0.938 0.000 0.828 38 L CB 0.553 41.910 42.059 -1.170 0.000 1.227 38 L HN 0.317 nan 8.230 nan 0.000 0.415 39 H N 2.517 121.419 119.070 -0.280 0.000 2.616 39 H HA 0.433 4.990 4.556 0.000 0.000 0.353 39 H C -1.605 173.504 175.328 -0.364 0.000 1.170 39 H CA -0.702 55.216 56.048 -0.216 0.000 1.212 39 H CB 1.155 30.810 29.762 -0.178 0.000 1.653 39 H HN 0.569 nan 8.280 nan 0.000 0.537 40 W N 0.947 122.173 121.300 -0.124 0.000 2.839 40 W HA 0.402 5.062 4.660 0.000 0.000 0.334 40 W C -1.160 175.200 176.519 -0.265 0.000 1.064 40 W CA -0.558 56.767 57.345 -0.033 0.000 1.236 40 W CB 1.132 30.646 29.460 0.090 0.000 1.405 40 W HN 0.397 nan 8.180 nan 0.000 0.478 41 Y N 2.927 123.514 120.300 0.478 0.000 2.468 41 Y HA 0.647 5.197 4.550 0.000 0.000 0.342 41 Y C -0.434 175.625 175.900 0.265 0.000 1.021 41 Y CA -1.399 56.893 58.100 0.321 0.000 1.079 41 Y CB 1.657 40.289 38.460 0.287 0.000 1.226 41 Y HN 0.169 nan 8.280 nan 0.000 0.460 42 L N 2.966 124.305 121.223 0.194 0.000 2.325 42 L HA 0.465 4.805 4.340 0.001 0.000 0.281 42 L C -0.766 176.095 176.870 -0.014 0.000 1.004 42 L CA -0.639 54.096 54.840 -0.175 0.000 0.823 42 L CB 1.663 43.508 42.059 -0.357 0.000 1.236 42 L HN 0.733 nan 8.230 nan 0.000 0.415 43 Q N 4.734 124.523 119.800 -0.018 0.000 2.509 43 Q HA 0.319 4.660 4.340 0.001 0.000 0.236 43 Q C -0.798 175.188 176.000 -0.023 0.000 1.073 43 Q CA -0.499 55.338 55.803 0.057 0.000 0.867 43 Q CB 0.505 29.367 28.738 0.207 0.000 1.181 43 Q HN 0.620 nan 8.270 nan 0.000 0.526 44 K N 3.459 123.840 120.400 -0.030 0.000 2.355 44 K HA 0.193 4.514 4.320 0.001 0.000 0.270 44 K C -2.365 174.235 176.600 0.001 0.000 1.003 44 K CA -1.631 54.643 56.287 -0.022 0.000 0.957 44 K CB 0.138 32.635 32.500 -0.005 0.000 0.939 44 K HN 0.396 nan 8.250 nan 0.000 0.482 45 P HA -0.068 nan 4.420 nan 0.000 0.258 45 P C 0.505 177.812 177.300 0.011 0.000 1.187 45 P CA 0.865 63.972 63.100 0.012 0.000 0.767 45 P CB 0.290 31.998 31.700 0.014 0.000 0.770 46 G N 2.129 110.935 108.800 0.010 0.000 2.159 46 G HA2 -0.239 3.721 3.960 0.001 0.000 0.256 46 G HA3 -0.239 3.721 3.960 0.001 0.000 0.256 46 G C -0.029 174.873 174.900 0.004 0.000 0.977 46 G CA -0.178 44.925 45.100 0.006 0.000 0.652 46 G HN 0.574 nan 8.290 nan 0.000 0.531 47 Q N -0.141 119.662 119.800 0.005 0.000 2.445 47 Q HA 0.669 5.009 4.340 0.001 0.000 0.281 47 Q C 0.262 176.262 176.000 -0.000 0.000 1.101 47 Q CA -0.309 55.496 55.803 0.004 0.000 0.833 47 Q CB 1.752 30.495 28.738 0.009 0.000 1.416 47 Q HN 0.522 nan 8.270 nan 0.000 0.451 48 S N 0.170 115.867 115.700 -0.005 0.000 2.617 48 S HA 0.443 4.913 4.470 0.001 0.000 0.269 48 S C -2.453 172.145 174.600 -0.002 0.000 1.292 48 S CA -1.271 56.916 58.200 -0.020 0.000 1.010 48 S CB 0.195 63.378 63.200 -0.029 0.000 0.944 48 S HN 0.270 nan 8.310 nan 0.000 0.536 49 P HA 0.215 nan 4.420 nan 0.000 0.266 49 P C -0.700 176.647 177.300 0.079 0.000 1.195 49 P CA -0.076 63.041 63.100 0.028 0.000 0.768 49 P CB 0.294 31.936 31.700 -0.096 0.000 0.838 50 K N 2.219 122.716 120.400 0.162 0.000 2.316 50 K HA 0.413 4.733 4.320 0.001 0.000 0.251 50 K C -0.670 176.082 176.600 0.254 0.000 0.934 50 K CA -1.175 55.212 56.287 0.166 0.000 0.802 50 K CB 1.923 34.486 32.500 0.105 0.000 1.171 50 K HN 0.291 nan 8.250 nan 0.000 0.426 51 L N 3.075 124.389 121.223 0.151 0.000 2.360 51 L HA 0.079 4.419 4.340 0.001 0.000 0.276 51 L C 0.516 177.394 176.870 0.013 0.000 1.121 51 L CA 0.469 55.241 54.840 -0.114 0.000 0.845 51 L CB 0.860 42.582 42.059 -0.561 0.000 1.143 51 L HN 0.523 nan 8.230 nan 0.000 0.452 52 V N 5.607 125.502 119.914 -0.032 0.000 2.627 52 V HA 0.283 4.404 4.120 0.001 0.000 0.239 52 V C 0.746 176.888 176.094 0.081 0.000 1.077 52 V CA 0.565 62.859 62.300 -0.011 0.000 1.103 52 V CB 0.108 31.893 31.823 -0.062 0.000 0.802 52 V HN 0.652 nan 8.190 nan 0.000 0.482 53 I N -0.384 120.257 120.570 0.119 0.000 2.802 53 I HA 0.436 4.607 4.170 0.001 0.000 0.298 53 I C -1.552 174.678 176.117 0.187 0.000 1.176 53 I CA -0.887 60.489 61.300 0.127 0.000 1.025 53 I CB 2.604 40.683 38.000 0.131 0.000 1.243 53 I HN 0.358 nan 8.210 nan 0.000 0.424 54 Y N 1.760 122.137 120.300 0.128 0.000 2.553 54 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 54 Y C -0.318 175.715 175.900 0.221 0.000 1.019 54 Y CA -1.778 56.462 58.100 0.233 0.000 1.032 54 Y CB 1.255 39.678 38.460 -0.062 0.000 1.284 54 Y HN 0.521 nan 8.280 nan 0.000 0.466 55 K N 2.730 123.352 120.400 0.370 0.000 3.244 55 K HA -0.216 4.104 4.320 0.001 0.000 0.270 55 K C 0.234 176.828 176.600 -0.011 0.000 1.016 55 K CA 0.793 57.121 56.287 0.068 0.000 0.754 55 K CB -1.430 31.119 32.500 0.082 0.000 1.326 55 K HN 0.908 nan 8.250 nan 0.000 0.465 56 V N -3.129 116.788 119.914 0.006 0.000 0.489 56 V HA -0.474 3.647 4.120 0.001 0.000 0.092 56 V C 1.370 177.542 176.094 0.130 0.000 2.367 56 V CA 2.692 65.063 62.300 0.118 0.000 3.630 56 V CB -1.390 30.540 31.823 0.178 0.000 0.914 56 V HN 0.839 nan 8.190 nan 0.000 0.957 57 S N -1.305 114.405 115.700 0.016 0.000 2.666 57 S HA 0.245 4.715 4.470 0.001 0.000 0.239 57 S C 0.227 174.760 174.600 -0.111 0.000 1.031 57 S CA 0.078 58.268 58.200 -0.017 0.000 1.015 57 S CB 0.101 63.305 63.200 0.007 0.000 0.981 57 S HN 0.713 nan 8.310 nan 0.000 0.547 58 N N 2.874 121.395 118.700 -0.299 0.000 2.401 58 N HA 0.216 4.957 4.740 0.001 0.000 0.255 58 N C -0.684 174.619 175.510 -0.345 0.000 1.110 58 N CA -0.109 52.664 53.050 -0.461 0.000 0.949 58 N CB 0.856 38.766 38.487 -0.961 0.000 1.110 58 N HN 0.312 nan 8.380 nan 0.000 0.490 59 R N 1.651 122.098 120.500 -0.089 0.000 2.401 59 R HA 0.100 4.440 4.340 0.001 0.000 0.299 59 R C 0.153 176.561 176.300 0.180 0.000 1.064 59 R CA -0.234 55.892 56.100 0.044 0.000 1.000 59 R CB 0.347 30.677 30.300 0.049 0.000 0.973 59 R HN 0.418 nan 8.270 nan 0.000 0.438 60 F N 1.780 121.791 119.950 0.102 0.000 2.440 60 F HA 0.012 4.539 4.527 0.000 0.000 0.323 60 F C 0.803 176.647 175.800 0.074 0.000 1.192 60 F CA -0.106 57.998 58.000 0.173 0.000 1.252 60 F CB 0.906 39.995 39.000 0.148 0.000 1.214 60 F HN 0.410 nan 8.300 nan 0.000 0.578 61 S N 2.517 117.768 115.700 -0.747 0.000 2.811 61 S HA 0.310 4.781 4.470 0.001 0.000 0.325 61 S C 0.928 175.346 174.600 -0.304 0.000 1.224 61 S CA 0.850 58.690 58.200 -0.599 0.000 1.125 61 S CB -0.985 61.691 63.200 -0.874 0.000 0.867 61 S HN 1.719 nan 8.310 nan 0.000 0.512 62 G N 2.968 111.683 108.800 -0.142 0.000 2.234 62 G HA2 -0.236 3.724 3.960 0.001 0.000 0.235 62 G HA3 -0.236 3.724 3.960 0.001 0.000 0.235 62 G C 0.106 174.998 174.900 -0.014 0.000 0.997 62 G CA -0.091 44.974 45.100 -0.058 0.000 0.623 62 G HN 1.167 nan 8.290 nan 0.000 0.514 63 V N 4.503 124.411 119.914 -0.011 0.000 2.439 63 V HA 0.374 4.494 4.120 0.001 0.000 0.271 63 V C -0.804 175.333 176.094 0.072 0.000 1.040 63 V CA -0.878 61.413 62.300 -0.015 0.000 1.002 63 V CB 0.930 32.719 31.823 -0.056 0.000 1.000 63 V HN 0.340 nan 8.190 nan 0.000 0.477 64 P HA 0.022 nan 4.420 nan 0.000 0.269 64 P C 0.645 178.084 177.300 0.232 0.000 1.215 64 P CA -0.134 63.080 63.100 0.191 0.000 0.780 64 P CB 0.830 32.669 31.700 0.231 0.000 0.898 65 D N 2.485 122.961 120.400 0.125 0.000 2.271 65 D HA -0.194 4.447 4.640 0.001 0.000 0.207 65 D C 1.514 177.849 176.300 0.058 0.000 0.983 65 D CA 1.144 55.191 54.000 0.077 0.000 0.878 65 D CB 0.118 40.943 40.800 0.041 0.000 0.920 65 D HN 0.471 nan 8.370 nan 0.000 0.479 66 R N -1.078 119.455 120.500 0.055 0.000 2.237 66 R HA 0.008 4.348 4.340 0.001 0.000 0.219 66 R C 0.373 176.528 176.300 -0.241 0.000 1.080 66 R CA 0.353 56.387 56.100 -0.110 0.000 0.995 66 R CB -0.542 29.652 30.300 -0.176 0.000 0.875 66 R HN 0.027 nan 8.270 nan 0.000 0.462 67 F N 1.542 121.469 119.950 -0.038 0.000 2.404 67 F HA 0.410 4.938 4.527 0.000 0.000 0.339 67 F C 0.383 176.136 175.800 -0.078 0.000 1.105 67 F CA -0.551 57.408 58.000 -0.069 0.000 1.087 67 F CB 1.791 40.769 39.000 -0.037 0.000 1.143 67 F HN 0.066 nan 8.300 nan 0.000 0.491 68 S N 1.094 116.817 115.700 0.039 0.000 2.556 68 S HA 0.923 5.393 4.470 0.001 0.000 0.271 68 S C -0.822 173.736 174.600 -0.069 0.000 1.135 68 S CA -0.816 57.379 58.200 -0.008 0.000 0.858 68 S CB 1.747 64.930 63.200 -0.028 0.000 1.114 68 S HN 0.981 nan 8.310 nan 0.000 0.468 69 G N 0.348 109.131 108.800 -0.028 0.000 2.571 69 G HA2 0.753 4.713 3.960 0.001 0.000 0.304 69 G HA3 0.753 4.713 3.960 0.001 0.000 0.304 69 G C -0.796 174.151 174.900 0.077 0.000 1.314 69 G CA -0.432 44.669 45.100 0.000 0.000 0.975 69 G HN 1.607 nan 8.290 nan 0.000 0.485 70 S N -0.715 115.067 115.700 0.138 0.000 2.638 70 S HA 0.970 5.440 4.470 0.001 0.000 0.274 70 S C -0.139 174.604 174.600 0.237 0.000 1.157 70 S CA -0.109 58.178 58.200 0.146 0.000 0.826 70 S CB 1.851 65.086 63.200 0.058 0.000 1.139 70 S HN 2.623 nan 8.310 nan 0.000 0.474 71 G N -0.289 108.593 108.800 0.137 0.000 2.362 71 G HA2 0.416 4.376 3.960 0.001 0.000 0.656 71 G HA3 0.416 4.376 3.960 0.001 0.000 0.656 71 G C -0.872 174.010 174.900 -0.031 0.000 1.376 71 G CA -0.195 44.853 45.100 -0.086 0.000 0.971 71 G HN 1.669 nan 8.290 nan 0.000 0.636 72 S N -0.379 115.134 115.700 -0.312 0.000 2.562 72 S HA 0.823 5.293 4.470 0.001 0.000 0.274 72 S C 0.851 175.339 174.600 -0.187 0.000 1.160 72 S CA 1.430 59.598 58.200 -0.054 0.000 0.933 72 S CB 0.977 64.184 63.200 0.012 0.000 1.100 72 S HN 2.918 nan 8.310 nan 0.000 0.468 73 G N 3.296 112.133 108.800 0.062 0.000 4.315 73 G HA2 -0.299 3.661 3.960 0.001 0.000 0.280 73 G HA3 -0.299 3.661 3.960 0.001 0.000 0.280 73 G C 0.874 175.830 174.900 0.092 0.000 1.649 73 G CA 1.165 46.291 45.100 0.043 0.000 1.108 73 G HN 1.869 nan 8.290 nan 0.000 0.667 74 T N -2.482 111.997 114.554 -0.125 0.000 2.969 74 T HA 0.388 4.738 4.350 0.001 0.000 0.258 74 T C -0.201 174.396 174.700 -0.172 0.000 0.962 74 T CA 1.106 63.204 62.100 -0.003 0.000 0.903 74 T CB 0.787 69.661 68.868 0.009 0.000 1.177 74 T HN 0.438 nan 8.240 nan 0.000 0.511 75 D N 1.428 121.500 120.400 -0.547 0.000 2.414 75 D HA 0.547 5.187 4.640 0.001 0.000 0.232 75 D C -1.289 174.579 176.300 -0.720 0.000 1.070 75 D CA -0.293 53.467 54.000 -0.401 0.000 0.839 75 D CB 1.082 41.764 40.800 -0.197 0.000 1.079 75 D HN 0.291 nan 8.370 nan 0.000 0.521 76 F N 0.304 120.330 119.950 0.127 0.000 2.546 76 F HA 0.488 5.015 4.527 0.000 0.000 0.320 76 F C 0.724 176.720 175.800 0.328 0.000 1.076 76 F CA -0.646 57.485 58.000 0.219 0.000 0.928 76 F CB 2.214 41.354 39.000 0.234 0.000 1.189 76 F HN -0.109 nan 8.300 nan 0.000 0.465 77 T N 3.259 118.067 114.554 0.423 0.000 2.876 77 T HA 0.579 4.929 4.350 0.001 0.000 0.289 77 T C -1.589 173.071 174.700 -0.065 0.000 1.014 77 T CA -0.517 61.697 62.100 0.189 0.000 0.986 77 T CB 1.861 70.755 68.868 0.043 0.000 1.021 77 T HN 0.445 nan 8.240 nan 0.000 0.458 78 L N 2.836 123.758 121.223 -0.501 0.000 2.313 78 L HA 0.689 5.030 4.340 0.001 0.000 0.283 78 L C -0.503 176.080 176.870 -0.479 0.000 1.013 78 L CA -0.365 53.965 54.840 -0.849 0.000 0.816 78 L CB 1.154 42.169 42.059 -1.741 0.000 1.236 78 L HN 0.487 nan 8.230 nan 0.000 0.419 79 K N 5.622 125.819 120.400 -0.339 0.000 2.270 79 K HA 0.635 4.956 4.320 0.001 0.000 0.255 79 K C -1.475 174.919 176.600 -0.342 0.000 0.936 79 K CA -0.606 55.513 56.287 -0.280 0.000 0.809 79 K CB 1.232 33.622 32.500 -0.185 0.000 1.131 79 K HN 0.686 nan 8.250 nan 0.000 0.427 80 I N 3.520 123.853 120.570 -0.395 0.000 2.411 80 I HA 0.093 4.264 4.170 0.001 0.000 0.284 80 I C 1.075 176.980 176.117 -0.352 0.000 1.012 80 I CA -0.514 60.454 61.300 -0.553 0.000 1.119 80 I CB 1.887 39.485 38.000 -0.671 0.000 1.261 80 I HN 0.698 nan 8.210 nan 0.000 0.448 81 S N 5.164 120.680 115.700 -0.307 0.000 2.496 81 S HA 0.145 4.616 4.470 0.001 0.000 0.224 81 S C 0.879 175.386 174.600 -0.155 0.000 0.996 81 S CA 0.233 58.319 58.200 -0.190 0.000 0.927 81 S CB 0.071 63.185 63.200 -0.143 0.000 0.774 81 S HN 0.707 nan 8.310 nan 0.000 0.524 82 R N 0.956 121.353 120.500 -0.172 0.000 2.921 82 R HA 0.397 4.737 4.340 0.001 0.000 0.269 82 R C -1.665 174.566 176.300 -0.115 0.000 1.696 82 R CA -0.226 55.807 56.100 -0.112 0.000 1.161 82 R CB 1.733 31.988 30.300 -0.074 0.000 1.337 82 R HN 0.097 nan 8.270 nan 0.000 0.496 83 V N 2.444 122.293 119.914 -0.109 0.000 2.557 83 V HA 0.243 4.363 4.120 0.001 0.000 0.301 83 V C 0.685 176.765 176.094 -0.024 0.000 1.026 83 V CA 0.412 62.666 62.300 -0.077 0.000 1.137 83 V CB 0.860 32.647 31.823 -0.060 0.000 0.917 83 V HN 0.773 nan 8.190 nan 0.000 0.484 84 A N 4.448 127.275 122.820 0.012 0.000 2.322 84 A HA 0.819 5.140 4.320 0.001 0.000 0.327 84 A C 1.224 178.844 177.584 0.060 0.000 1.134 84 A CA -0.040 52.019 52.037 0.037 0.000 0.831 84 A CB 1.336 20.367 19.000 0.053 0.000 1.288 84 A HN 1.129 nan 8.150 nan 0.000 0.472 85 A N 0.191 123.042 122.820 0.052 0.000 1.948 85 A HA -0.188 4.132 4.320 0.001 0.000 0.220 85 A C 1.664 179.292 177.584 0.073 0.000 1.177 85 A CA 2.059 54.128 52.037 0.054 0.000 0.636 85 A CB -0.833 18.191 19.000 0.040 0.000 0.815 85 A HN 0.981 nan 8.150 nan 0.000 0.449 86 E N -0.561 119.690 120.200 0.084 0.000 2.409 86 E HA -0.168 4.182 4.350 0.001 0.000 0.198 86 E C 0.238 176.928 176.600 0.149 0.000 1.024 86 E CA 1.126 57.586 56.400 0.099 0.000 0.861 86 E CB -0.247 29.511 29.700 0.096 0.000 0.788 86 E HN 0.534 nan 8.360 nan 0.000 0.521 87 D N 0.846 121.364 120.400 0.196 0.000 2.354 87 D HA 0.114 4.754 4.640 0.001 0.000 0.209 87 D C 0.565 177.039 176.300 0.289 0.000 1.015 87 D CA 0.130 54.329 54.000 0.332 0.000 0.867 87 D CB 0.200 41.210 40.800 0.349 0.000 0.933 87 D HN 0.209 nan 8.370 nan 0.000 0.520 88 L N 0.460 121.783 121.223 0.167 0.000 2.426 88 L HA 0.459 4.799 4.340 0.001 0.000 0.271 88 L C 1.277 178.182 176.870 0.058 0.000 1.169 88 L CA 0.230 55.149 54.840 0.131 0.000 0.836 88 L CB 0.804 42.914 42.059 0.085 0.000 1.112 88 L HN 0.101 nan 8.230 nan 0.000 0.465 89 G N 1.955 110.781 108.800 0.044 0.000 2.320 89 G HA2 0.132 4.093 3.960 0.001 0.000 0.274 89 G HA3 0.132 4.093 3.960 0.001 0.000 0.274 89 G C -2.133 172.724 174.900 -0.071 0.000 1.324 89 G CA -0.965 44.112 45.100 -0.038 0.000 0.957 89 G HN 0.417 nan 8.290 nan 0.000 0.481 90 L N 0.579 121.718 121.223 -0.141 0.000 2.272 90 L HA 0.784 5.124 4.340 0.001 0.000 0.289 90 L C -1.017 175.654 176.870 -0.332 0.000 1.032 90 L CA -1.052 53.663 54.840 -0.208 0.000 0.810 90 L CB 0.608 42.536 42.059 -0.218 0.000 1.205 90 L HN 0.497 nan 8.230 nan 0.000 0.422 91 Y N 5.293 125.508 120.300 -0.142 0.000 2.326 91 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 91 Y C -0.641 175.198 175.900 -0.101 0.000 1.023 91 Y CA 0.104 58.236 58.100 0.053 0.000 1.143 91 Y CB 0.942 39.534 38.460 0.220 0.000 1.183 91 Y HN 0.417 nan 8.280 nan 0.000 0.485 92 F N 2.512 122.728 119.950 0.444 0.000 2.507 92 F HA 0.523 5.050 4.527 0.000 0.000 0.325 92 F C 0.062 176.034 175.800 0.287 0.000 1.116 92 F CA -1.294 56.907 58.000 0.335 0.000 0.930 92 F CB 0.917 40.103 39.000 0.311 0.000 1.146 92 F HN 0.488 nan 8.300 nan 0.000 0.447 93 c N 0.403 119.083 118.600 0.134 0.000 2.362 93 c HA 0.901 5.471 4.570 0.001 0.000 0.363 93 c C 0.151 174.221 174.090 -0.032 0.000 1.220 93 c CA -0.793 55.285 56.329 -0.417 0.000 2.379 93 c CB 1.102 42.944 42.510 -1.112 0.000 2.351 93 c HN 0.867 nan 8.230 nan 0.000 0.582 94 S N 0.738 116.342 115.700 -0.161 0.000 2.541 94 S HA 0.696 5.166 4.470 0.001 0.000 0.271 94 S C -1.464 172.970 174.600 -0.277 0.000 1.133 94 S CA -0.376 57.733 58.200 -0.151 0.000 0.876 94 S CB 1.632 64.889 63.200 0.094 0.000 1.105 94 S HN 1.083 nan 8.310 nan 0.000 0.470 95 Q N 1.341 120.976 119.800 -0.274 0.000 2.375 95 Q HA 0.726 5.066 4.340 0.001 0.000 0.271 95 Q C -0.412 175.525 176.000 -0.104 0.000 1.074 95 Q CA -0.662 54.999 55.803 -0.237 0.000 0.808 95 Q CB 1.620 30.242 28.738 -0.193 0.000 1.327 95 Q HN 0.471 nan 8.270 nan 0.000 0.441 96 S N 0.305 116.022 115.700 0.028 0.000 2.855 96 S HA 0.247 4.717 4.470 0.001 0.000 0.249 96 S C 0.391 175.019 174.600 0.047 0.000 1.033 96 S CA -0.172 58.096 58.200 0.113 0.000 1.038 96 S CB 0.216 63.574 63.200 0.262 0.000 0.960 96 S HN 0.448 nan 8.310 nan 0.000 0.548 97 S N 1.698 117.339 115.700 -0.098 0.000 2.406 97 S HA 0.154 4.624 4.470 0.001 0.000 0.224 97 S C 0.324 174.544 174.600 -0.633 0.000 1.030 97 S CA 0.407 58.352 58.200 -0.424 0.000 0.958 97 S CB -0.090 62.890 63.200 -0.366 0.000 0.811 97 S HN 0.707 nan 8.310 nan 0.000 0.489 98 H N -0.226 118.786 119.070 -0.097 0.000 2.637 98 H HA 0.403 4.959 4.556 0.000 0.000 0.363 98 H C -0.921 174.371 175.328 -0.060 0.000 1.131 98 H CA -0.676 55.327 56.048 -0.075 0.000 1.183 98 H CB 1.404 31.128 29.762 -0.063 0.000 1.637 98 H HN -0.079 nan 8.280 nan 0.000 0.531 99 V N 4.948 124.892 119.914 0.051 0.000 2.530 99 V HA 0.130 4.251 4.120 0.001 0.000 0.282 99 V C -1.389 174.718 176.094 0.021 0.000 1.048 99 V CA -0.931 61.379 62.300 0.016 0.000 0.997 99 V CB 0.695 32.520 31.823 0.003 0.000 0.987 99 V HN 0.653 nan 8.190 nan 0.000 0.477 100 P HA 0.387 nan 4.420 nan 0.000 0.283 100 P C -0.576 176.700 177.300 -0.040 0.000 1.278 100 P CA -0.900 62.192 63.100 -0.013 0.000 0.834 100 P CB 1.280 32.975 31.700 -0.008 0.000 1.150 101 L N 1.385 122.567 121.223 -0.068 0.000 2.513 101 L HA 0.204 4.544 4.340 0.001 0.000 0.272 101 L C 0.200 176.916 176.870 -0.256 0.000 1.187 101 L CA 0.411 55.155 54.840 -0.159 0.000 0.895 101 L CB 0.016 41.992 42.059 -0.137 0.000 1.147 101 L HN 0.654 nan 8.230 nan 0.000 0.483 102 T N 0.987 115.342 114.554 -0.332 0.000 2.930 102 T HA 0.626 4.976 4.350 0.001 0.000 0.290 102 T C -0.619 173.761 174.700 -0.533 0.000 1.052 102 T CA -0.707 61.219 62.100 -0.290 0.000 1.017 102 T CB 1.429 70.241 68.868 -0.094 0.000 1.137 102 T HN 0.296 nan 8.240 nan 0.000 0.511 103 F N -0.061 119.878 119.950 -0.018 0.000 2.532 103 F HA 0.683 5.210 4.527 0.001 0.000 0.321 103 F C 1.102 176.943 175.800 0.069 0.000 1.089 103 F CA -0.716 57.284 58.000 -0.001 0.000 0.926 103 F CB 1.851 40.778 39.000 -0.122 0.000 1.168 103 F HN 1.022 nan 8.300 nan 0.000 0.459 104 G N -0.007 108.983 108.800 0.316 0.000 2.651 104 G HA2 0.316 4.277 3.960 0.001 0.000 0.260 104 G HA3 0.316 4.277 3.960 0.001 0.000 0.260 104 G C 0.678 175.773 174.900 0.326 0.000 1.216 104 G CA -0.146 45.098 45.100 0.239 0.000 0.913 104 G HN 0.754 nan 8.290 nan 0.000 0.535 105 S N -0.908 114.913 115.700 0.202 0.000 2.555 105 S HA 0.337 4.807 4.470 0.001 0.000 0.230 105 S C 1.329 176.008 174.600 0.133 0.000 0.978 105 S CA 0.571 58.874 58.200 0.171 0.000 0.934 105 S CB -0.695 62.572 63.200 0.111 0.000 0.766 105 S HN 2.349 nan 8.310 nan 0.000 0.533 106 G N -0.190 108.663 108.800 0.088 0.000 2.728 106 G HA2 -0.025 3.936 3.960 0.001 0.000 0.686 106 G HA3 -0.025 3.936 3.960 0.001 0.000 0.686 106 G C -0.598 174.287 174.900 -0.025 0.000 1.337 106 G CA -0.449 44.570 45.100 -0.135 0.000 0.861 106 G HN 0.537 nan 8.290 nan 0.000 0.597 107 T N 2.297 116.845 114.554 -0.010 0.000 2.890 107 T HA 0.472 4.822 4.350 0.001 0.000 0.295 107 T C 0.097 174.848 174.700 0.086 0.000 0.993 107 T CA -0.646 61.499 62.100 0.076 0.000 0.979 107 T CB 1.539 70.490 68.868 0.138 0.000 0.967 107 T HN 0.704 nan 8.240 nan 0.000 0.441 108 K N 3.779 124.209 120.400 0.051 0.000 2.262 108 K HA 0.392 4.713 4.320 0.001 0.000 0.282 108 K C -0.801 175.858 176.600 0.098 0.000 1.066 108 K CA -0.753 55.569 56.287 0.058 0.000 0.901 108 K CB 0.515 33.029 32.500 0.023 0.000 1.089 108 K HN 0.336 nan 8.250 nan 0.000 0.476 109 L N 5.700 127.020 121.223 0.161 0.000 2.260 109 L HA 0.226 4.566 4.340 0.001 0.000 0.289 109 L C -0.830 176.100 176.870 0.100 0.000 1.057 109 L CA 0.400 55.330 54.840 0.151 0.000 0.811 109 L CB 0.612 42.831 42.059 0.266 0.000 1.184 109 L HN 0.700 nan 8.230 nan 0.000 0.429 110 E N 4.657 124.896 120.200 0.064 0.000 2.356 110 E HA 0.442 4.792 4.350 0.001 0.000 0.275 110 E C -0.996 175.624 176.600 0.034 0.000 0.904 110 E CA -1.069 55.359 56.400 0.047 0.000 0.757 110 E CB 1.472 31.194 29.700 0.037 0.000 1.232 110 E HN 0.172 nan 8.360 nan 0.000 0.442 111 I N 2.040 122.628 120.570 0.030 0.000 2.752 111 I HA -0.011 4.159 4.170 0.001 0.000 0.287 111 I C 0.708 176.835 176.117 0.016 0.000 1.188 111 I CA 0.215 61.527 61.300 0.021 0.000 1.427 111 I CB 0.048 38.059 38.000 0.019 0.000 1.365 111 I HN 0.705 nan 8.210 nan 0.000 0.585 112 K N 5.789 126.196 120.400 0.011 0.000 2.202 112 K HA 0.461 4.781 4.320 0.001 0.000 0.264 112 K C 0.544 177.149 176.600 0.007 0.000 1.010 112 K CA -0.436 55.856 56.287 0.008 0.000 0.940 112 K CB 0.646 33.148 32.500 0.004 0.000 0.983 112 K HN 0.683 nan 8.250 nan 0.000 0.475 113 R N 0.000 120.504 120.500 0.007 0.000 2.786 113 R HA 0.000 4.340 4.340 0.001 0.000 0.208 113 R CA 0.000 56.104 56.100 0.006 0.000 0.921 113 R CB 0.000 30.303 30.300 0.006 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535