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 3dji_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.334 177.300 0.056 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.021 0.000 0.726 2 M N 1.132 120.808 119.600 0.128 0.000 2.326 2 M HA 0.653 5.142 4.480 0.015 0.000 0.292 2 M C -2.158 174.312 176.300 0.283 0.000 1.081 2 M CA -0.675 54.727 55.300 0.169 0.000 0.919 2 M CB 2.121 34.799 32.600 0.130 0.000 1.634 2 M HN 0.397 nan 8.290 nan 0.000 0.451 3 F N 6.188 126.181 119.950 0.073 0.000 2.507 3 F HA 0.707 5.236 4.527 0.003 0.000 0.328 3 F C -1.873 173.967 175.800 0.066 0.000 1.136 3 F CA -0.826 57.202 58.000 0.047 0.000 0.930 3 F CB 1.176 40.161 39.000 -0.025 0.000 1.166 3 F HN 0.506 nan 8.300 nan 0.000 0.436 4 I N 6.215 126.479 120.570 -0.509 0.000 2.509 4 I HA 0.569 4.748 4.170 0.015 0.000 0.293 4 I C -1.122 174.561 176.117 -0.722 0.000 1.020 4 I CA -1.032 59.997 61.300 -0.451 0.000 1.088 4 I CB 2.107 39.997 38.000 -0.183 0.000 1.267 4 I HN 0.272 nan 8.210 nan 0.000 0.430 5 V N 5.356 124.957 119.914 -0.521 0.000 2.483 5 V HA 0.407 4.537 4.120 0.015 0.000 0.297 5 V C -0.544 175.423 176.094 -0.212 0.000 1.027 5 V CA -0.727 61.362 62.300 -0.351 0.000 0.855 5 V CB 1.665 33.383 31.823 -0.176 0.000 0.995 5 V HN 0.656 nan 8.190 nan 0.000 0.424 6 N N 2.588 121.202 118.700 -0.143 0.000 2.424 6 N HA 0.548 5.298 4.740 0.015 0.000 0.271 6 N C -0.575 174.919 175.510 -0.027 0.000 0.985 6 N CA -0.114 52.881 53.050 -0.093 0.000 0.921 6 N CB 2.380 40.823 38.487 -0.074 0.000 1.149 6 N HN 0.696 nan 8.380 nan 0.000 0.492 7 T N 0.152 114.696 114.554 -0.017 0.000 2.883 7 T HA 0.223 4.582 4.350 0.015 0.000 0.301 7 T C 0.464 175.165 174.700 0.002 0.000 1.158 7 T CA -0.696 61.406 62.100 0.003 0.000 1.007 7 T CB 0.822 69.691 68.868 0.002 0.000 1.186 7 T HN 0.544 nan 8.240 nan 0.000 0.499 8 N N 1.677 120.381 118.700 0.007 0.000 2.336 8 N HA 0.050 4.799 4.740 0.015 0.000 0.189 8 N C 0.811 176.318 175.510 -0.005 0.000 1.113 8 N CA 0.252 53.305 53.050 0.005 0.000 0.858 8 N CB -0.703 37.792 38.487 0.014 0.000 0.970 8 N HN 0.503 nan 8.380 nan 0.000 0.471 9 V N -1.801 118.104 119.914 -0.015 0.000 2.811 9 V HA 0.407 4.536 4.120 0.015 0.000 0.302 9 V C -2.448 173.633 176.094 -0.021 0.000 1.063 9 V CA -1.921 60.364 62.300 -0.025 0.000 1.088 9 V CB 0.078 31.873 31.823 -0.046 0.000 0.982 9 V HN -0.113 nan 8.190 nan 0.000 0.485 10 P HA 0.110 nan 4.420 nan 0.000 0.266 10 P C 0.453 177.744 177.300 -0.015 0.000 1.193 10 P CA -0.001 63.091 63.100 -0.014 0.000 0.770 10 P CB 0.426 32.117 31.700 -0.015 0.000 0.836 11 R N 4.430 124.928 120.500 -0.004 0.000 2.105 11 R HA -0.156 4.193 4.340 0.015 0.000 0.239 11 R C 1.772 178.069 176.300 -0.004 0.000 1.135 11 R CA 2.300 58.401 56.100 0.003 0.000 0.967 11 R CB -1.556 28.752 30.300 0.013 0.000 0.861 11 R HN 0.483 nan 8.270 nan 0.000 0.442 12 A N -0.619 122.197 122.820 -0.007 0.000 2.172 12 A HA -0.018 4.311 4.320 0.015 0.000 0.216 12 A C 1.862 179.432 177.584 -0.024 0.000 1.154 12 A CA 1.486 53.516 52.037 -0.010 0.000 0.701 12 A CB -0.363 18.632 19.000 -0.008 0.000 0.789 12 A HN 0.417 nan 8.150 nan 0.000 0.465 13 S N -0.787 114.891 115.700 -0.036 0.000 2.558 13 S HA 0.125 4.604 4.470 0.015 0.000 0.217 13 S C 0.457 174.999 174.600 -0.097 0.000 0.975 13 S CA -0.020 58.144 58.200 -0.060 0.000 0.912 13 S CB 0.073 63.235 63.200 -0.064 0.000 0.776 13 S HN 0.234 nan 8.310 nan 0.000 0.526 14 V N 5.498 125.364 119.914 -0.079 0.000 2.389 14 V HA 0.227 4.356 4.120 0.015 0.000 0.264 14 V C -2.065 173.993 176.094 -0.061 0.000 1.049 14 V CA -2.108 60.124 62.300 -0.113 0.000 0.932 14 V CB 0.414 32.221 31.823 -0.027 0.000 1.011 14 V HN 0.200 nan 8.190 nan 0.000 0.475 15 P HA 0.097 nan 4.420 nan 0.000 0.268 15 P C 0.128 177.477 177.300 0.081 0.000 1.204 15 P CA -0.139 62.960 63.100 -0.002 0.000 0.768 15 P CB 0.999 32.695 31.700 -0.007 0.000 0.842 16 D N 2.688 123.128 120.400 0.065 0.000 2.271 16 D HA -0.100 4.549 4.640 0.015 0.000 0.207 16 D C 1.900 178.261 176.300 0.103 0.000 0.983 16 D CA 1.509 55.556 54.000 0.078 0.000 0.878 16 D CB -0.450 40.381 40.800 0.051 0.000 0.920 16 D HN 0.620 nan 8.370 nan 0.000 0.479 17 G N -1.009 107.862 108.800 0.117 0.000 3.141 17 G HA2 -0.087 3.883 3.960 0.015 0.000 0.218 17 G HA3 -0.087 3.883 3.960 0.015 0.000 0.218 17 G C 1.030 176.041 174.900 0.185 0.000 1.170 17 G CA -0.411 44.760 45.100 0.119 0.000 0.769 17 G HN 0.084 nan 8.290 nan 0.000 0.546 18 F N 1.481 121.452 119.950 0.034 0.000 2.102 18 F HA 0.027 4.563 4.527 0.014 0.000 0.298 18 F C 2.365 178.201 175.800 0.060 0.000 1.105 18 F CA 1.009 59.037 58.000 0.046 0.000 1.239 18 F CB -0.132 38.897 39.000 0.049 0.000 0.991 18 F HN 0.060 nan 8.300 nan 0.000 0.474 19 L N -1.073 120.184 121.223 0.057 0.000 2.083 19 L HA -0.238 4.111 4.340 0.015 0.000 0.209 19 L C 2.449 179.289 176.870 -0.050 0.000 1.083 19 L CA 1.448 56.266 54.840 -0.037 0.000 0.752 19 L CB -0.960 41.122 42.059 0.038 0.000 0.899 19 L HN 0.063 nan 8.230 nan 0.000 0.433 20 S N -0.580 115.117 115.700 -0.006 0.000 2.368 20 S HA -0.210 4.269 4.470 0.015 0.000 0.224 20 S C 1.873 176.455 174.600 -0.029 0.000 1.029 20 S CA 1.281 59.476 58.200 -0.008 0.000 0.988 20 S CB -0.100 63.110 63.200 0.017 0.000 0.838 20 S HN 0.431 nan 8.310 nan 0.000 0.462 21 E N 1.101 121.285 120.200 -0.027 0.000 2.072 21 E HA -0.095 4.264 4.350 0.015 0.000 0.191 21 E C 1.958 178.493 176.600 -0.109 0.000 0.985 21 E CA 0.784 57.164 56.400 -0.033 0.000 0.801 21 E CB -0.152 29.573 29.700 0.040 0.000 0.750 21 E HN 0.403 nan 8.360 nan 0.000 0.452 22 L N 0.418 121.505 121.223 -0.226 0.000 2.046 22 L HA -0.181 4.168 4.340 0.015 0.000 0.208 22 L C 2.638 179.414 176.870 -0.157 0.000 1.077 22 L CA 1.582 56.267 54.840 -0.258 0.000 0.747 22 L CB -0.540 41.324 42.059 -0.326 0.000 0.896 22 L HN 0.235 nan 8.230 nan 0.000 0.432 23 T N -1.272 113.220 114.554 -0.103 0.000 2.674 23 T HA -0.252 4.107 4.350 0.015 0.000 0.265 23 T C 1.871 176.532 174.700 -0.065 0.000 1.039 23 T CA 1.274 63.334 62.100 -0.066 0.000 1.150 23 T CB -0.198 68.646 68.868 -0.040 0.000 0.864 23 T HN 0.281 nan 8.240 nan 0.000 0.427 24 Q N 0.607 120.375 119.800 -0.054 0.000 2.050 24 Q HA -0.147 4.202 4.340 0.015 0.000 0.202 24 Q C 2.330 178.301 176.000 -0.048 0.000 0.980 24 Q CA 1.452 57.232 55.803 -0.040 0.000 0.840 24 Q CB -0.216 28.507 28.738 -0.024 0.000 0.898 24 Q HN 0.462 nan 8.270 nan 0.000 0.424 25 Q N 0.177 119.938 119.800 -0.065 0.000 2.119 25 Q HA -0.058 4.291 4.340 0.015 0.000 0.201 25 Q C 2.376 178.322 176.000 -0.089 0.000 0.972 25 Q CA 0.846 56.609 55.803 -0.066 0.000 0.847 25 Q CB -0.252 28.442 28.738 -0.073 0.000 0.903 25 Q HN 0.408 nan 8.270 nan 0.000 0.433 26 L N 0.070 121.210 121.223 -0.139 0.000 2.093 26 L HA -0.146 4.203 4.340 0.015 0.000 0.208 26 L C 2.431 179.233 176.870 -0.113 0.000 1.085 26 L CA 0.944 55.676 54.840 -0.179 0.000 0.755 26 L CB -0.558 41.366 42.059 -0.225 0.000 0.904 26 L HN 0.117 nan 8.230 nan 0.000 0.435 27 A N -0.354 122.421 122.820 -0.075 0.000 1.858 27 A HA -0.297 4.032 4.320 0.015 0.000 0.216 27 A C 2.232 179.799 177.584 -0.028 0.000 1.190 27 A CA 1.896 53.906 52.037 -0.045 0.000 0.617 27 A CB -0.621 18.361 19.000 -0.030 0.000 0.827 27 A HN 0.451 nan 8.150 nan 0.000 0.443 28 Q N -0.593 119.192 119.800 -0.024 0.000 2.061 28 Q HA -0.157 4.192 4.340 0.015 0.000 0.204 28 Q C 2.137 178.144 176.000 0.012 0.000 0.984 28 Q CA 2.121 57.920 55.803 -0.007 0.000 0.846 28 Q CB -0.364 28.370 28.738 -0.007 0.000 0.902 28 Q HN 0.606 nan 8.270 nan 0.000 0.421 29 A N -0.219 122.615 122.820 0.023 0.000 1.897 29 A HA -0.128 4.201 4.320 0.015 0.000 0.215 29 A C 2.225 179.925 177.584 0.193 0.000 1.181 29 A CA 1.783 53.889 52.037 0.117 0.000 0.620 29 A CB -0.886 18.219 19.000 0.176 0.000 0.821 29 A HN 0.640 nan 8.150 nan 0.000 0.443 30 T N -4.635 109.959 114.554 0.066 0.000 3.043 30 T HA 0.359 4.718 4.350 0.015 0.000 0.263 30 T C 1.563 176.284 174.700 0.034 0.000 1.094 30 T CA 1.244 63.377 62.100 0.055 0.000 1.127 30 T CB -0.032 68.774 68.868 -0.103 0.000 0.905 30 T HN 1.697 nan 8.240 nan 0.000 0.490 31 G N 1.447 110.254 108.800 0.011 0.000 2.179 31 G HA2 -0.231 3.738 3.960 0.015 0.000 0.260 31 G HA3 -0.231 3.738 3.960 0.015 0.000 0.260 31 G C 0.122 175.009 174.900 -0.020 0.000 0.977 31 G CA 0.118 45.217 45.100 -0.001 0.000 0.641 31 G HN 0.606 nan 8.290 nan 0.000 0.533 32 K N 1.018 121.397 120.400 -0.034 0.000 2.295 32 K HA 0.365 4.695 4.320 0.015 0.000 0.270 32 K C -2.384 174.202 176.600 -0.024 0.000 1.011 32 K CA -1.698 54.560 56.287 -0.048 0.000 0.953 32 K CB 0.551 33.010 32.500 -0.069 0.000 0.956 32 K HN 0.066 nan 8.250 nan 0.000 0.477 33 P HA 0.005 nan 4.420 nan 0.000 0.267 33 P C -1.740 175.592 177.300 0.052 0.000 1.205 33 P CA -0.936 62.188 63.100 0.040 0.000 0.765 33 P CB 0.296 32.050 31.700 0.091 0.000 0.828 34 P HA -0.192 nan 4.420 nan 0.000 0.219 34 P C 0.868 178.158 177.300 -0.017 0.000 1.146 34 P CA 1.513 64.612 63.100 -0.001 0.000 0.808 34 P CB 0.161 31.855 31.700 -0.010 0.000 0.779 35 Q N -1.367 118.426 119.800 -0.013 0.000 2.364 35 Q HA -0.108 4.242 4.340 0.015 0.000 0.209 35 Q C 1.062 176.841 176.000 -0.367 0.000 0.977 35 Q CA 1.241 56.957 55.803 -0.144 0.000 0.885 35 Q CB -0.742 27.921 28.738 -0.126 0.000 0.941 35 Q HN 0.451 nan 8.270 nan 0.000 0.464 36 Y N -0.937 119.315 120.300 -0.080 0.000 2.584 36 Y HA 0.327 4.893 4.550 0.027 0.000 0.254 36 Y C -0.060 175.775 175.900 -0.108 0.000 1.177 36 Y CA -0.521 57.502 58.100 -0.129 0.000 1.216 36 Y CB 0.801 39.128 38.460 -0.222 0.000 1.172 36 Y HN -0.039 nan 8.280 nan 0.000 0.529 37 I N 1.206 121.777 120.570 0.002 0.000 2.315 37 I HA 0.456 4.635 4.170 0.015 0.000 0.291 37 I C 0.040 176.161 176.117 0.006 0.000 1.006 37 I CA -0.715 60.587 61.300 0.003 0.000 1.265 37 I CB 1.033 39.025 38.000 -0.014 0.000 1.387 37 I HN 0.008 nan 8.210 nan 0.000 0.475 38 A N 6.894 129.735 122.820 0.036 0.000 2.317 38 A HA 0.800 5.129 4.320 0.015 0.000 0.327 38 A C -0.656 176.981 177.584 0.088 0.000 1.178 38 A CA -0.448 51.617 52.037 0.046 0.000 0.817 38 A CB 1.231 20.261 19.000 0.051 0.000 1.189 38 A HN 0.466 nan 8.150 nan 0.000 0.489 39 V N 2.589 122.553 119.914 0.083 0.000 2.735 39 V HA 0.495 4.624 4.120 0.015 0.000 0.310 39 V C -0.539 175.640 176.094 0.142 0.000 1.061 39 V CA -0.460 61.914 62.300 0.125 0.000 0.913 39 V CB 1.918 33.797 31.823 0.093 0.000 1.005 39 V HN 1.017 nan 8.190 nan 0.000 0.428 40 H N 2.524 121.590 119.070 -0.006 0.000 2.934 40 H HA 0.726 5.289 4.556 0.011 0.000 0.340 40 H C -2.031 173.275 175.328 -0.036 0.000 1.008 40 H CA -0.527 55.511 56.048 -0.017 0.000 1.317 40 H CB 2.100 31.847 29.762 -0.026 0.000 1.670 40 H HN 0.466 nan 8.280 nan 0.000 0.516 41 V N 6.068 126.075 119.914 0.156 0.000 2.495 41 V HA 0.253 4.383 4.120 0.015 0.000 0.298 41 V C -0.400 175.699 176.094 0.008 0.000 1.031 41 V CA -0.748 61.573 62.300 0.035 0.000 0.871 41 V CB 1.711 33.642 31.823 0.179 0.000 0.988 41 V HN 0.542 nan 8.190 nan 0.000 0.432 42 V N 7.168 127.017 119.914 -0.108 0.000 2.305 42 V HA 0.371 4.500 4.120 0.015 0.000 0.275 42 V C -2.050 174.028 176.094 -0.027 0.000 1.020 42 V CA -1.360 60.897 62.300 -0.072 0.000 0.811 42 V CB 1.301 33.023 31.823 -0.169 0.000 1.031 42 V HN 0.714 nan 8.190 nan 0.000 0.439 43 P HA 0.281 nan 4.420 nan 0.000 0.282 43 P C -0.165 177.138 177.300 0.005 0.000 1.287 43 P CA -0.025 63.079 63.100 0.006 0.000 0.792 43 P CB 0.736 32.445 31.700 0.014 0.000 1.163 44 D N -2.412 117.990 120.400 0.002 0.000 2.811 44 D HA -0.125 4.525 4.640 0.015 0.000 0.231 44 D C 0.016 176.319 176.300 0.005 0.000 1.157 44 D CA 1.092 55.094 54.000 0.003 0.000 0.716 44 D CB -0.664 40.140 40.800 0.006 0.000 1.077 44 D HN 0.393 nan 8.370 nan 0.000 0.428 45 Q N -0.069 119.734 119.800 0.004 0.000 2.312 45 Q HA 0.361 4.710 4.340 0.015 0.000 0.236 45 Q C 0.381 176.387 176.000 0.011 0.000 0.965 45 Q CA -0.606 55.200 55.803 0.006 0.000 0.894 45 Q CB 1.058 29.797 28.738 0.003 0.000 1.225 45 Q HN 0.199 nan 8.270 nan 0.000 0.478 46 L N 3.194 124.424 121.223 0.012 0.000 2.302 46 L HA 0.321 4.670 4.340 0.015 0.000 0.285 46 L C -0.780 176.101 176.870 0.020 0.000 1.090 46 L CA 0.674 55.523 54.840 0.014 0.000 0.866 46 L CB -0.386 41.679 42.059 0.011 0.000 1.244 46 L HN 0.570 nan 8.230 nan 0.000 0.435 47 M N 3.530 123.146 119.600 0.028 0.000 2.691 47 M HA 0.881 5.370 4.480 0.015 0.000 0.293 47 M C -0.730 175.601 176.300 0.052 0.000 1.259 47 M CA -0.788 54.537 55.300 0.042 0.000 0.827 47 M CB 2.248 34.884 32.600 0.061 0.000 1.753 47 M HN 0.456 nan 8.290 nan 0.000 0.465 48 A N 1.070 123.928 122.820 0.064 0.000 2.520 48 A HA 0.878 5.208 4.320 0.015 0.000 0.298 48 A C -2.227 175.420 177.584 0.106 0.000 1.051 48 A CA -0.455 51.627 52.037 0.074 0.000 0.690 48 A CB 1.567 20.588 19.000 0.035 0.000 1.281 48 A HN 0.703 nan 8.150 nan 0.000 0.402 49 F N 1.435 121.382 119.950 -0.006 0.000 2.579 49 F HA 0.551 5.087 4.527 0.015 0.000 0.325 49 F C 0.964 176.753 175.800 -0.019 0.000 1.162 49 F CA 0.425 58.413 58.000 -0.019 0.000 0.946 49 F CB 2.034 40.998 39.000 -0.060 0.000 1.211 49 F HN 1.579 nan 8.300 nan 0.000 0.447 50 G N 2.967 111.804 108.800 0.061 0.000 2.168 50 G HA2 0.023 3.992 3.960 0.015 0.000 0.257 50 G HA3 0.023 3.992 3.960 0.015 0.000 0.257 50 G C 1.164 176.100 174.900 0.060 0.000 0.997 50 G CA 0.806 45.962 45.100 0.094 0.000 0.708 50 G HN 2.197 nan 8.290 nan 0.000 0.520 51 G N -2.017 106.806 108.800 0.037 0.000 2.225 51 G HA2 0.067 4.036 3.960 0.015 0.000 0.254 51 G HA3 0.067 4.036 3.960 0.015 0.000 0.254 51 G C 0.762 175.686 174.900 0.040 0.000 0.988 51 G CA 1.455 46.572 45.100 0.029 0.000 0.625 51 G HN 2.445 nan 8.290 nan 0.000 0.527 52 S N -0.582 115.155 115.700 0.061 0.000 2.681 52 S HA 0.747 5.226 4.470 0.015 0.000 0.299 52 S C 0.710 175.347 174.600 0.060 0.000 1.113 52 S CA 0.565 58.796 58.200 0.051 0.000 1.013 52 S CB 1.982 65.210 63.200 0.045 0.000 1.076 52 S HN 1.452 nan 8.310 nan 0.000 0.534 53 S N -0.950 114.773 115.700 0.040 0.000 2.588 53 S HA 0.335 4.814 4.470 0.015 0.000 0.245 53 S C -0.324 174.289 174.600 0.022 0.000 1.021 53 S CA -0.629 57.593 58.200 0.037 0.000 1.006 53 S CB -0.483 62.733 63.200 0.026 0.000 0.830 53 S HN 0.670 nan 8.310 nan 0.000 0.468 54 E N 2.822 123.030 120.200 0.014 0.000 2.416 54 E HA 0.336 4.695 4.350 0.015 0.000 0.254 54 E C -2.623 173.968 176.600 -0.015 0.000 1.241 54 E CA -1.732 54.664 56.400 -0.008 0.000 0.969 54 E CB -0.378 29.309 29.700 -0.021 0.000 0.999 54 E HN 0.182 nan 8.360 nan 0.000 0.481 55 P HA -0.073 nan 4.420 nan 0.000 0.263 55 P C -0.800 176.462 177.300 -0.064 0.000 1.175 55 P CA 0.319 63.395 63.100 -0.040 0.000 0.761 55 P CB 0.203 31.872 31.700 -0.051 0.000 0.794 56 C N 1.360 120.635 119.300 -0.041 0.000 3.320 56 C HA 0.953 5.423 4.460 0.015 0.000 0.335 56 C C -1.311 173.680 174.990 0.001 0.000 1.430 56 C CA -0.900 58.080 59.018 -0.062 0.000 1.271 56 C CB 1.162 28.922 27.740 0.034 0.000 1.609 56 C HN 0.686 nan 8.230 nan 0.000 0.457 57 A N 0.822 123.658 122.820 0.026 0.000 2.566 57 A HA 0.792 5.121 4.320 0.015 0.000 0.297 57 A C -1.707 175.959 177.584 0.137 0.000 1.059 57 A CA -0.433 51.643 52.037 0.065 0.000 0.691 57 A CB 0.973 19.996 19.000 0.039 0.000 1.282 57 A HN 1.158 nan 8.150 nan 0.000 0.401 58 L N 1.497 122.788 121.223 0.114 0.000 2.325 58 L HA 0.609 4.958 4.340 0.015 0.000 0.281 58 L C -0.700 176.185 176.870 0.025 0.000 1.004 58 L CA -0.526 54.399 54.840 0.140 0.000 0.823 58 L CB 1.509 43.646 42.059 0.129 0.000 1.236 58 L HN 0.838 nan 8.230 nan 0.000 0.415 59 C N 0.819 120.127 119.300 0.014 0.000 3.044 59 C HA 0.901 5.370 4.460 0.015 0.000 0.315 59 C C -0.141 174.790 174.990 -0.099 0.000 1.320 59 C CA -0.831 58.110 59.018 -0.129 0.000 1.582 59 C CB 2.023 29.669 27.740 -0.157 0.000 2.039 59 C HN 0.840 nan 8.230 nan 0.000 0.466 60 S N 0.365 115.972 115.700 -0.155 0.000 2.533 60 S HA 0.707 5.186 4.470 0.015 0.000 0.271 60 S C -1.493 173.120 174.600 0.023 0.000 1.143 60 S CA -0.525 57.636 58.200 -0.065 0.000 0.891 60 S CB 1.454 64.701 63.200 0.078 0.000 1.105 60 S HN 0.853 nan 8.310 nan 0.000 0.468 61 L N 2.367 123.579 121.223 -0.019 0.000 2.343 61 L HA 0.659 5.009 4.340 0.015 0.000 0.278 61 L C -1.588 175.316 176.870 0.056 0.000 0.996 61 L CA -0.192 54.741 54.840 0.154 0.000 0.831 61 L CB 0.685 42.830 42.059 0.142 0.000 1.232 61 L HN 0.900 nan 8.230 nan 0.000 0.413 62 H N 2.735 121.937 119.070 0.219 0.000 2.476 62 H HA 0.781 5.345 4.556 0.013 0.000 0.328 62 H C -0.620 174.773 175.328 0.107 0.000 1.073 62 H CA -0.275 55.890 56.048 0.195 0.000 1.229 62 H CB 1.744 31.569 29.762 0.104 0.000 1.432 62 H HN 0.620 nan 8.280 nan 0.000 0.477 63 S N 2.567 118.383 115.700 0.194 0.000 2.536 63 S HA 0.413 4.892 4.470 0.015 0.000 0.271 63 S C -0.868 173.765 174.600 0.056 0.000 1.134 63 S CA -0.796 57.451 58.200 0.079 0.000 0.897 63 S CB 0.752 63.974 63.200 0.037 0.000 1.094 63 S HN 0.573 nan 8.310 nan 0.000 0.473 64 I N 4.528 125.085 120.570 -0.023 0.000 2.278 64 I HA 0.472 4.651 4.170 0.015 0.000 0.296 64 I C 1.049 177.151 176.117 -0.025 0.000 1.121 64 I CA 0.643 61.925 61.300 -0.031 0.000 1.267 64 I CB -0.281 37.650 38.000 -0.115 0.000 1.447 64 I HN 1.010 nan 8.210 nan 0.000 0.509 65 G N 5.468 114.277 108.800 0.016 0.000 2.796 65 G HA2 -0.209 3.760 3.960 0.015 0.000 0.571 65 G HA3 -0.209 3.760 3.960 0.015 0.000 0.571 65 G C 0.217 175.138 174.900 0.036 0.000 1.370 65 G CA -0.714 44.397 45.100 0.018 0.000 0.856 65 G HN 0.573 nan 8.290 nan 0.000 0.538 66 K N -2.140 118.287 120.400 0.044 0.000 3.230 66 K HA -0.162 4.167 4.320 0.015 0.000 0.285 66 K C 0.291 176.995 176.600 0.172 0.000 1.196 66 K CA 1.625 57.967 56.287 0.092 0.000 0.838 66 K CB -1.617 30.937 32.500 0.091 0.000 1.262 66 K HN 0.923 nan 8.250 nan 0.000 0.492 67 I N 0.256 120.890 120.570 0.106 0.000 2.465 67 I HA 0.693 4.872 4.170 0.015 0.000 0.291 67 I C 0.880 176.999 176.117 0.004 0.000 1.014 67 I CA -0.112 61.249 61.300 0.103 0.000 1.093 67 I CB 1.808 39.874 38.000 0.111 0.000 1.267 67 I HN 0.279 nan 8.210 nan 0.000 0.431 68 G N 2.922 111.675 108.800 -0.077 0.000 2.328 68 G HA2 0.406 4.375 3.960 0.015 0.000 0.295 68 G HA3 0.406 4.375 3.960 0.015 0.000 0.295 68 G C 0.412 175.211 174.900 -0.167 0.000 1.413 68 G CA -0.114 44.925 45.100 -0.101 0.000 0.817 68 G HN 0.739 nan 8.290 nan 0.000 0.546 69 G N 0.320 109.044 108.800 -0.126 0.000 2.672 69 G HA2 0.056 4.025 3.960 0.015 0.000 0.218 69 G HA3 0.056 4.025 3.960 0.015 0.000 0.218 69 G C 2.094 176.888 174.900 -0.176 0.000 1.238 69 G CA 3.148 48.170 45.100 -0.130 0.000 0.791 69 G HN 1.784 nan 8.290 nan 0.000 0.606 70 A N -0.175 122.543 122.820 -0.169 0.000 1.930 70 A HA -0.038 4.291 4.320 0.015 0.000 0.217 70 A C 2.397 179.794 177.584 -0.311 0.000 1.175 70 A CA 2.019 53.940 52.037 -0.193 0.000 0.627 70 A CB -0.417 18.494 19.000 -0.149 0.000 0.815 70 A HN 0.541 nan 8.150 nan 0.000 0.443 71 Q N -0.301 119.265 119.800 -0.390 0.000 2.050 71 Q HA -0.170 4.179 4.340 0.015 0.000 0.202 71 Q C 1.780 177.152 176.000 -1.048 0.000 0.980 71 Q CA 1.466 56.831 55.803 -0.731 0.000 0.840 71 Q CB -0.277 28.122 28.738 -0.565 0.000 0.898 71 Q HN 0.619 nan 8.270 nan 0.000 0.424 72 N N 0.632 118.918 118.700 -0.690 0.000 2.223 72 N HA -0.121 4.628 4.740 0.015 0.000 0.185 72 N C 1.516 176.744 175.510 -0.470 0.000 1.016 72 N CA 1.030 53.613 53.050 -0.777 0.000 0.863 72 N CB -0.152 37.853 38.487 -0.804 0.000 0.983 72 N HN 0.193 nan 8.380 nan 0.000 0.429 73 R N -0.094 120.211 120.500 -0.326 0.000 2.075 73 R HA 0.031 4.380 4.340 0.015 0.000 0.232 73 R C 2.236 178.448 176.300 -0.147 0.000 1.126 73 R CA 1.068 57.067 56.100 -0.168 0.000 0.963 73 R CB -0.330 29.891 30.300 -0.132 0.000 0.858 73 R HN 0.140 nan 8.270 nan 0.000 0.435 74 S N -0.232 115.314 115.700 -0.256 0.000 2.368 74 S HA -0.129 4.351 4.470 0.015 0.000 0.224 74 S C 1.713 176.271 174.600 -0.070 0.000 1.029 74 S CA 1.016 59.102 58.200 -0.191 0.000 0.988 74 S CB -0.150 62.886 63.200 -0.273 0.000 0.838 74 S HN 0.271 nan 8.310 nan 0.000 0.462 75 Y N 2.077 122.337 120.300 -0.066 0.000 2.181 75 Y HA -0.017 4.545 4.550 0.020 0.000 0.288 75 Y C 3.027 178.970 175.900 0.073 0.000 1.146 75 Y CA 0.856 58.952 58.100 -0.008 0.000 1.164 75 Y CB -1.289 37.194 38.460 0.037 0.000 0.982 75 Y HN 0.217 nan 8.280 nan 0.000 0.515 76 S N -0.091 115.773 115.700 0.273 0.000 2.370 76 S HA -0.241 4.238 4.470 0.015 0.000 0.226 76 S C 2.064 176.747 174.600 0.138 0.000 1.033 76 S CA 1.688 60.039 58.200 0.252 0.000 1.011 76 S CB -0.284 63.052 63.200 0.226 0.000 0.852 76 S HN 0.455 nan 8.310 nan 0.000 0.457 77 K N 0.707 121.157 120.400 0.083 0.000 2.057 77 K HA -0.058 4.271 4.320 0.015 0.000 0.206 77 K C 2.174 178.807 176.600 0.055 0.000 1.050 77 K CA 0.978 57.295 56.287 0.051 0.000 0.935 77 K CB -0.246 32.266 32.500 0.019 0.000 0.715 77 K HN 0.243 nan 8.250 nan 0.000 0.439 78 L N 1.431 122.692 121.223 0.064 0.000 2.017 78 L HA -0.115 4.234 4.340 0.015 0.000 0.208 78 L C 1.900 178.798 176.870 0.046 0.000 1.073 78 L CA 1.599 56.470 54.840 0.051 0.000 0.745 78 L CB -0.379 41.717 42.059 0.060 0.000 0.894 78 L HN 0.213 nan 8.230 nan 0.000 0.432 79 L N -1.593 119.663 121.223 0.055 0.000 2.072 79 L HA -0.207 4.142 4.340 0.015 0.000 0.205 79 L C 2.617 179.557 176.870 0.116 0.000 1.079 79 L CA 1.107 55.977 54.840 0.050 0.000 0.752 79 L CB -0.826 41.246 42.059 0.022 0.000 0.906 79 L HN 0.356 nan 8.230 nan 0.000 0.436 80 C N 0.270 119.635 119.300 0.108 0.000 2.425 80 C HA -0.105 4.364 4.460 0.015 0.000 0.277 80 C C 2.921 177.952 174.990 0.069 0.000 1.280 80 C CA 0.909 59.978 59.018 0.085 0.000 1.744 80 C CB -1.500 26.277 27.740 0.061 0.000 1.989 80 C HN 0.709 nan 8.230 nan 0.000 0.491 81 G N 0.367 109.205 108.800 0.063 0.000 2.421 81 G HA2 -0.182 3.788 3.960 0.015 0.000 0.216 81 G HA3 -0.182 3.788 3.960 0.015 0.000 0.216 81 G C 1.549 176.494 174.900 0.075 0.000 1.171 81 G CA 0.696 45.827 45.100 0.052 0.000 0.775 81 G HN 0.518 nan 8.290 nan 0.000 0.543 82 L N -0.110 121.179 121.223 0.110 0.000 2.046 82 L HA -0.013 4.337 4.340 0.015 0.000 0.208 82 L C 2.921 179.930 176.870 0.232 0.000 1.077 82 L CA 0.604 55.556 54.840 0.186 0.000 0.747 82 L CB -0.375 41.809 42.059 0.209 0.000 0.896 82 L HN 0.179 nan 8.230 nan 0.000 0.432 83 L N -0.683 120.671 121.223 0.218 0.000 2.083 83 L HA -0.189 4.160 4.340 0.015 0.000 0.209 83 L C 2.838 179.729 176.870 0.034 0.000 1.083 83 L CA 1.103 56.039 54.840 0.161 0.000 0.752 83 L CB -0.715 41.440 42.059 0.160 0.000 0.899 83 L HN 0.247 nan 8.230 nan 0.000 0.433 84 A N -0.272 122.566 122.820 0.031 0.000 1.855 84 A HA -0.242 4.088 4.320 0.015 0.000 0.215 84 A C 2.281 179.857 177.584 -0.014 0.000 1.191 84 A CA 1.716 53.749 52.037 -0.006 0.000 0.613 84 A CB -0.523 18.475 19.000 -0.004 0.000 0.829 84 A HN 0.427 nan 8.150 nan 0.000 0.442 85 E N -0.848 119.358 120.200 0.010 0.000 2.077 85 E HA -0.210 4.149 4.350 0.015 0.000 0.193 85 E C 2.125 178.710 176.600 -0.026 0.000 0.989 85 E CA 1.069 57.472 56.400 0.004 0.000 0.800 85 E CB 0.025 29.745 29.700 0.033 0.000 0.746 85 E HN 0.349 nan 8.360 nan 0.000 0.452 86 R N -0.415 120.052 120.500 -0.055 0.000 2.156 86 R HA 0.124 4.473 4.340 0.015 0.000 0.207 86 R C 2.018 178.156 176.300 -0.270 0.000 1.040 86 R CA 0.487 56.480 56.100 -0.177 0.000 1.013 86 R CB 0.005 30.117 30.300 -0.313 0.000 0.931 86 R HN 0.275 nan 8.270 nan 0.000 0.465 87 L N 0.058 121.131 121.223 -0.250 0.000 2.766 87 L HA 0.317 4.666 4.340 0.015 0.000 0.242 87 L C 0.138 176.937 176.870 -0.117 0.000 1.136 87 L CA -0.139 54.574 54.840 -0.212 0.000 0.933 87 L CB 0.240 42.161 42.059 -0.231 0.000 1.241 87 L HN 0.052 nan 8.230 nan 0.000 0.522 88 R N 0.185 120.632 120.500 -0.089 0.000 3.875 88 R HA -0.157 4.192 4.340 0.015 0.000 0.321 88 R C -0.060 176.202 176.300 -0.063 0.000 1.196 88 R CA 0.582 56.644 56.100 -0.064 0.000 0.868 88 R CB -2.139 28.126 30.300 -0.059 0.000 1.333 88 R HN 0.304 nan 8.270 nan 0.000 0.522 89 I N 1.154 121.686 120.570 -0.064 0.000 2.396 89 I HA 0.037 4.216 4.170 0.015 0.000 0.289 89 I C 1.188 177.256 176.117 -0.081 0.000 1.056 89 I CA 0.033 61.289 61.300 -0.073 0.000 1.365 89 I CB 1.477 39.441 38.000 -0.061 0.000 1.407 89 I HN 0.038 nan 8.210 nan 0.000 0.509 90 S N 7.626 123.261 115.700 -0.108 0.000 2.549 90 S HA 0.129 4.608 4.470 0.015 0.000 0.286 90 S C -1.398 173.116 174.600 -0.143 0.000 1.314 90 S CA -0.997 57.135 58.200 -0.113 0.000 1.062 90 S CB 0.878 64.002 63.200 -0.126 0.000 0.865 90 S HN 0.379 nan 8.310 nan 0.000 0.498 91 P HA -0.107 nan 4.420 nan 0.000 0.219 91 P C 0.830 178.032 177.300 -0.164 0.000 1.146 91 P CA 0.991 64.036 63.100 -0.093 0.000 0.808 91 P CB -0.018 31.657 31.700 -0.042 0.000 0.779 92 D N -0.995 119.292 120.400 -0.189 0.000 2.363 92 D HA -0.115 4.534 4.640 0.015 0.000 0.226 92 D C 0.897 176.870 176.300 -0.545 0.000 1.020 92 D CA 0.552 54.406 54.000 -0.244 0.000 0.892 92 D CB -0.421 40.292 40.800 -0.145 0.000 0.900 92 D HN 0.181 nan 8.370 nan 0.000 0.531 93 R N 0.043 120.131 120.500 -0.685 0.000 2.748 93 R HA 0.349 4.699 4.340 0.015 0.000 0.395 93 R C -0.931 174.727 176.300 -1.070 0.000 1.128 93 R CA -0.253 55.044 56.100 -1.339 0.000 1.042 93 R CB 1.465 31.311 30.300 -0.757 0.000 1.392 93 R HN -0.033 nan 8.270 nan 0.000 0.582 94 V N 0.984 120.484 119.914 -0.691 0.000 2.638 94 V HA 0.393 4.522 4.120 0.015 0.000 0.306 94 V C -1.174 174.904 176.094 -0.026 0.000 1.052 94 V CA -0.931 61.240 62.300 -0.216 0.000 0.885 94 V CB 2.119 33.901 31.823 -0.068 0.000 0.999 94 V HN 0.091 nan 8.190 nan 0.000 0.424 95 Y N 4.206 124.632 120.300 0.209 0.000 2.409 95 Y HA 0.709 5.267 4.550 0.014 0.000 0.343 95 Y C -0.088 175.850 175.900 0.064 0.000 0.973 95 Y CA -1.534 56.672 58.100 0.176 0.000 1.064 95 Y CB 2.051 40.629 38.460 0.198 0.000 1.207 95 Y HN 0.456 nan 8.280 nan 0.000 0.452 96 I N 3.835 124.520 120.570 0.192 0.000 2.468 96 I HA 0.304 4.483 4.170 0.015 0.000 0.284 96 I C -0.825 175.098 176.117 -0.322 0.000 1.038 96 I CA -0.507 60.745 61.300 -0.081 0.000 1.083 96 I CB 1.323 39.236 38.000 -0.145 0.000 1.223 96 I HN 0.548 nan 8.210 nan 0.000 0.443 97 N N 5.492 123.997 118.700 -0.323 0.000 2.434 97 N HA 0.397 5.146 4.740 0.015 0.000 0.272 97 N C -1.370 173.721 175.510 -0.698 0.000 1.040 97 N CA -0.471 52.312 53.050 -0.444 0.000 0.956 97 N CB 0.975 39.270 38.487 -0.320 0.000 1.108 97 N HN 0.377 nan 8.380 nan 0.000 0.481 98 Y N 1.808 121.846 120.300 -0.436 0.000 2.361 98 Y HA 0.345 4.903 4.550 0.014 0.000 0.332 98 Y C -0.667 174.889 175.900 -0.575 0.000 1.101 98 Y CA -0.481 57.424 58.100 -0.325 0.000 1.137 98 Y CB 0.855 39.255 38.460 -0.100 0.000 1.207 98 Y HN 0.425 nan 8.280 nan 0.000 0.463 99 Y N 1.091 121.416 120.300 0.042 0.000 2.346 99 Y HA 0.208 4.766 4.550 0.014 0.000 0.332 99 Y C -0.715 175.242 175.900 0.094 0.000 0.985 99 Y CA -1.419 56.705 58.100 0.040 0.000 1.112 99 Y CB 1.478 39.931 38.460 -0.011 0.000 1.170 99 Y HN 0.501 nan 8.280 nan 0.000 0.447 100 D N 4.445 124.974 120.400 0.216 0.000 2.411 100 D HA 0.202 4.851 4.640 0.015 0.000 0.225 100 D C -0.532 175.863 176.300 0.157 0.000 1.156 100 D CA -0.213 53.879 54.000 0.153 0.000 0.874 100 D CB 0.525 41.385 40.800 0.100 0.000 1.034 100 D HN 0.297 nan 8.370 nan 0.000 0.502 101 M N 2.466 122.160 119.600 0.157 0.000 2.211 101 M HA 0.213 4.702 4.480 0.015 0.000 0.356 101 M C 0.213 176.567 176.300 0.090 0.000 1.216 101 M CA -0.570 54.811 55.300 0.134 0.000 1.134 101 M CB 0.266 32.946 32.600 0.132 0.000 1.564 101 M HN 0.144 nan 8.290 nan 0.000 0.463 102 N N 1.687 120.438 118.700 0.086 0.000 2.513 102 N HA 0.219 4.969 4.740 0.015 0.000 0.268 102 N C 0.956 176.516 175.510 0.084 0.000 1.180 102 N CA 0.013 53.106 53.050 0.072 0.000 0.948 102 N CB 0.848 39.374 38.487 0.066 0.000 1.083 102 N HN 0.752 nan 8.380 nan 0.000 0.455 103 A N 2.264 125.135 122.820 0.084 0.000 1.978 103 A HA -0.147 4.182 4.320 0.015 0.000 0.220 103 A C 1.958 179.641 177.584 0.165 0.000 1.170 103 A CA 1.889 54.007 52.037 0.135 0.000 0.636 103 A CB -0.703 18.375 19.000 0.130 0.000 0.810 103 A HN 0.721 nan 8.150 nan 0.000 0.448 104 A N -0.315 122.572 122.820 0.111 0.000 2.125 104 A HA -0.100 4.229 4.320 0.015 0.000 0.219 104 A C 1.391 179.027 177.584 0.088 0.000 1.156 104 A CA 1.379 53.471 52.037 0.092 0.000 0.671 104 A CB -0.340 18.698 19.000 0.064 0.000 0.794 104 A HN 0.499 nan 8.150 nan 0.000 0.459 105 N N -0.302 118.455 118.700 0.095 0.000 2.273 105 N HA 0.204 4.954 4.740 0.015 0.000 0.231 105 N C -0.904 174.666 175.510 0.099 0.000 1.134 105 N CA 0.255 53.353 53.050 0.080 0.000 0.856 105 N CB 1.109 39.634 38.487 0.064 0.000 1.068 105 N HN 0.130 nan 8.380 nan 0.000 0.510 106 V N 0.390 120.401 119.914 0.162 0.000 2.357 106 V HA 0.516 4.645 4.120 0.015 0.000 0.281 106 V C 0.714 176.959 176.094 0.252 0.000 1.015 106 V CA -1.132 61.307 62.300 0.232 0.000 0.827 106 V CB 1.221 33.249 31.823 0.342 0.000 1.018 106 V HN 0.121 nan 8.190 nan 0.000 0.432 107 G N 3.027 111.921 108.800 0.158 0.000 2.476 107 G HA2 0.500 4.469 3.960 0.015 0.000 0.269 107 G HA3 0.500 4.469 3.960 0.015 0.000 0.269 107 G C -1.299 173.714 174.900 0.188 0.000 1.195 107 G CA -0.250 44.912 45.100 0.102 0.000 0.843 107 G HN 0.896 nan 8.290 nan 0.000 0.545 108 W N 1.968 123.164 121.300 -0.173 0.000 3.736 108 W HA 0.357 5.025 4.660 0.012 0.000 0.276 108 W C -0.435 175.962 176.519 -0.204 0.000 1.268 108 W CA -0.828 56.408 57.345 -0.182 0.000 1.216 108 W CB 0.509 29.787 29.460 -0.303 0.000 1.284 108 W HN 0.821 nan 8.180 nan 0.000 0.562 109 N N 4.816 122.817 118.700 -1.164 0.000 2.688 109 N HA -0.284 4.465 4.740 0.015 0.000 0.258 109 N C 0.319 175.465 175.510 -0.607 0.000 1.016 109 N CA 2.008 54.368 53.050 -1.149 0.000 0.747 109 N CB -1.058 36.156 38.487 -2.120 0.000 0.895 109 N HN 0.694 nan 8.380 nan 0.000 0.543 110 N N -2.438 116.045 118.700 -0.362 0.000 2.713 110 N HA -0.237 4.512 4.740 0.015 0.000 0.251 110 N C -0.222 175.177 175.510 -0.185 0.000 1.117 110 N CA 1.447 54.362 53.050 -0.224 0.000 0.770 110 N CB -1.251 37.118 38.487 -0.197 0.000 1.137 110 N HN 0.657 nan 8.380 nan 0.000 0.566 111 S N -1.796 113.784 115.700 -0.201 0.000 3.497 111 S HA 0.665 5.144 4.470 0.015 0.000 0.319 111 S C -0.612 173.928 174.600 -0.099 0.000 1.195 111 S CA 0.397 58.518 58.200 -0.130 0.000 1.118 111 S CB 1.434 64.554 63.200 -0.132 0.000 1.495 111 S HN 0.367 nan 8.310 nan 0.000 0.655 112 T N -0.990 113.518 114.554 -0.075 0.000 2.742 112 T HA 0.664 5.023 4.350 0.015 0.000 0.282 112 T C -0.550 174.100 174.700 -0.083 0.000 1.025 112 T CA -0.405 61.671 62.100 -0.040 0.000 1.020 112 T CB 0.530 69.425 68.868 0.045 0.000 1.317 112 T HN 0.296 nan 8.240 nan 0.000 0.538 113 F N 1.025 121.054 119.950 0.131 0.000 2.692 113 F HA 0.692 5.226 4.527 0.012 0.000 0.303 113 F C 1.170 177.001 175.800 0.051 0.000 1.114 113 F CA -0.107 57.947 58.000 0.090 0.000 1.361 113 F CB -0.236 38.778 39.000 0.022 0.000 1.063 113 F HN 0.903 nan 8.300 nan 0.000 0.550 114 A N 0.000 122.921 122.820 0.168 0.000 2.254 114 A HA 0.000 4.329 4.320 0.015 0.000 0.244 114 A CA 0.000 52.103 52.037 0.110 0.000 0.836 114 A CB 0.000 19.059 19.000 0.098 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486