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 1b2x_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.010 176.094 -0.140 0.000 1.182 3 V CA 0.000 62.212 62.300 -0.146 0.000 1.235 3 V CB 0.000 31.741 31.823 -0.136 0.000 1.184 4 I N 1.930 122.415 120.570 -0.141 0.000 2.758 4 I HA 0.637 4.806 4.170 -0.001 0.000 0.283 4 I C -1.168 174.920 176.117 -0.048 0.000 1.566 4 I CA 0.332 61.577 61.300 -0.092 0.000 1.084 4 I CB 2.176 40.116 38.000 -0.100 0.000 1.469 4 I HN 1.119 nan 8.210 nan 0.000 0.422 5 N N 3.825 122.498 118.700 -0.045 0.000 2.390 5 N HA 0.138 4.878 4.740 -0.001 0.000 0.259 5 N C -0.741 174.731 175.510 -0.064 0.000 1.395 5 N CA 0.144 53.180 53.050 -0.024 0.000 0.852 5 N CB 0.378 38.800 38.487 -0.108 0.000 1.371 5 N HN 0.565 nan 8.380 nan 0.000 0.491 6 T N -3.250 111.272 114.554 -0.053 0.000 2.944 6 T HA 0.473 4.823 4.350 -0.001 0.000 0.284 6 T C 0.968 175.627 174.700 -0.067 0.000 1.010 6 T CA -0.574 61.478 62.100 -0.080 0.000 1.025 6 T CB 0.719 69.588 68.868 0.002 0.000 1.079 6 T HN -0.139 nan 8.240 nan 0.000 0.516 7 F N 0.782 120.767 119.950 0.058 0.000 2.069 7 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 7 F C 2.435 178.270 175.800 0.059 0.000 1.113 7 F CA 1.673 59.711 58.000 0.064 0.000 1.214 7 F CB -0.524 38.507 39.000 0.051 0.000 0.978 7 F HN 0.630 nan 8.300 nan 0.000 0.474 8 D N -0.443 120.094 120.400 0.228 0.000 2.117 8 D HA -0.099 4.541 4.640 -0.001 0.000 0.198 8 D C 2.498 178.864 176.300 0.110 0.000 0.982 8 D CA 1.452 55.538 54.000 0.144 0.000 0.828 8 D CB -0.790 40.073 40.800 0.104 0.000 0.967 8 D HN 0.357 nan 8.370 nan 0.000 0.464 9 G N 1.062 109.916 108.800 0.091 0.000 2.459 9 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 9 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 9 G C 1.883 176.845 174.900 0.103 0.000 1.183 9 G CA 0.795 45.943 45.100 0.081 0.000 0.776 9 G HN 0.213 nan 8.290 nan 0.000 0.552 10 V N 1.525 121.492 119.914 0.087 0.000 2.427 10 V HA -0.064 4.055 4.120 -0.001 0.000 0.248 10 V C 3.300 179.454 176.094 0.099 0.000 1.051 10 V CA 1.818 64.166 62.300 0.081 0.000 1.048 10 V CB -0.819 31.030 31.823 0.044 0.000 0.666 10 V HN 0.489 nan 8.190 nan 0.000 0.456 11 A N 0.253 123.148 122.820 0.126 0.000 1.865 11 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 11 A C 2.018 179.646 177.584 0.074 0.000 1.191 11 A CA 2.215 54.327 52.037 0.126 0.000 0.623 11 A CB -0.709 18.379 19.000 0.147 0.000 0.826 11 A HN 0.520 nan 8.150 nan 0.000 0.444 12 D N -1.833 118.609 120.400 0.070 0.000 2.117 12 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 12 D C 1.717 178.001 176.300 -0.027 0.000 0.987 12 D CA 1.545 55.553 54.000 0.013 0.000 0.829 12 D CB -0.487 40.335 40.800 0.036 0.000 0.961 12 D HN 0.592 nan 8.370 nan 0.000 0.460 13 Y N 1.196 121.467 120.300 -0.049 0.000 2.181 13 Y HA -0.139 4.411 4.550 -0.001 0.000 0.288 13 Y C 2.246 178.056 175.900 -0.149 0.000 1.146 13 Y CA 1.175 59.269 58.100 -0.010 0.000 1.164 13 Y CB -0.308 38.188 38.460 0.059 0.000 0.982 13 Y HN -0.083 nan 8.280 nan 0.000 0.515 14 L N -0.203 121.017 121.223 -0.005 0.000 2.012 14 L HA -0.304 4.036 4.340 -0.001 0.000 0.210 14 L C 2.492 179.007 176.870 -0.591 0.000 1.073 14 L CA 1.794 56.495 54.840 -0.233 0.000 0.748 14 L CB -0.605 41.409 42.059 -0.075 0.000 0.891 14 L HN 0.292 nan 8.230 nan 0.000 0.431 15 Q N -1.166 118.411 119.800 -0.373 0.000 2.224 15 Q HA -0.136 4.204 4.340 -0.001 0.000 0.203 15 Q C 2.054 177.683 176.000 -0.619 0.000 0.970 15 Q CA 1.719 57.267 55.803 -0.425 0.000 0.865 15 Q CB -0.025 28.620 28.738 -0.155 0.000 0.922 15 Q HN 0.525 nan 8.270 nan 0.000 0.445 16 T N -0.633 113.464 114.554 -0.763 0.000 2.901 16 T HA -0.035 4.315 4.350 -0.001 0.000 0.252 16 T C 0.761 174.551 174.700 -1.516 0.000 1.035 16 T CA 0.872 62.343 62.100 -1.048 0.000 1.142 16 T CB -0.019 68.153 68.868 -1.160 0.000 0.869 16 T HN 0.254 nan 8.240 nan 0.000 0.442 17 Y N -0.088 119.561 120.300 -1.085 0.000 2.481 17 Y HA 0.305 4.854 4.550 -0.001 0.000 0.247 17 Y C 0.472 175.883 175.900 -0.816 0.000 1.151 17 Y CA -1.077 56.440 58.100 -0.973 0.000 1.238 17 Y CB -0.611 37.269 38.460 -0.966 0.000 1.179 17 Y HN 0.407 nan 8.280 nan 0.000 0.524 18 H N 0.246 118.988 119.070 -0.547 0.000 2.791 18 H HA -0.216 4.339 4.556 -0.001 0.000 0.302 18 H C -0.180 175.117 175.328 -0.051 0.000 1.198 18 H CA 0.852 56.530 56.048 -0.617 0.000 1.145 18 H CB -1.703 27.884 29.762 -0.291 0.000 1.385 18 H HN 0.463 nan 8.280 nan 0.000 0.409 19 K N -0.942 119.483 120.400 0.042 0.000 2.597 19 K HA 0.544 4.863 4.320 -0.001 0.000 0.282 19 K C -1.036 175.688 176.600 0.207 0.000 0.975 19 K CA -1.125 55.280 56.287 0.197 0.000 0.867 19 K CB 1.688 34.305 32.500 0.194 0.000 1.465 19 K HN 0.012 nan 8.250 nan 0.000 0.417 20 L N 1.594 122.891 121.223 0.124 0.000 2.472 20 L HA 0.336 4.676 4.340 -0.001 0.000 0.260 20 L C -1.835 175.092 176.870 0.095 0.000 1.209 20 L CA -1.781 53.080 54.840 0.035 0.000 0.817 20 L CB 0.258 42.265 42.059 -0.087 0.000 1.106 20 L HN 0.598 nan 8.230 nan 0.000 0.479 21 P HA -0.015 nan 4.420 nan 0.000 0.272 21 P C -0.252 177.026 177.300 -0.038 0.000 1.240 21 P CA -0.203 62.663 63.100 -0.390 0.000 0.791 21 P CB 0.507 31.894 31.700 -0.522 0.000 0.978 22 D N 0.112 120.458 120.400 -0.090 0.000 2.351 22 D HA -0.140 4.500 4.640 -0.001 0.000 0.216 22 D C 1.212 177.478 176.300 -0.057 0.000 0.968 22 D CA 0.784 54.763 54.000 -0.035 0.000 0.899 22 D CB -0.372 40.398 40.800 -0.050 0.000 0.907 22 D HN 0.315 nan 8.370 nan 0.000 0.514 23 N N -0.671 117.950 118.700 -0.130 0.000 2.398 23 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 23 N C -0.421 174.872 175.510 -0.361 0.000 1.122 23 N CA 0.043 52.945 53.050 -0.247 0.000 0.866 23 N CB -0.187 38.106 38.487 -0.324 0.000 0.970 23 N HN 0.175 nan 8.380 nan 0.000 0.462 24 Y N 1.666 121.932 120.300 -0.057 0.000 2.323 24 Y HA 0.487 5.036 4.550 -0.001 0.000 0.331 24 Y C 0.776 176.661 175.900 -0.025 0.000 1.092 24 Y CA -1.011 57.065 58.100 -0.040 0.000 1.150 24 Y CB 1.250 39.704 38.460 -0.010 0.000 1.200 24 Y HN -0.032 nan 8.280 nan 0.000 0.472 25 I N -0.493 120.139 120.570 0.105 0.000 2.785 25 I HA 0.684 4.854 4.170 -0.001 0.000 0.302 25 I C -0.164 175.992 176.117 0.065 0.000 1.069 25 I CA -1.095 60.241 61.300 0.061 0.000 1.045 25 I CB 2.201 40.197 38.000 -0.006 0.000 1.236 25 I HN 0.547 nan 8.210 nan 0.000 0.429 26 T N 0.534 115.133 114.554 0.075 0.000 2.849 26 T HA 0.325 4.675 4.350 -0.001 0.000 0.284 26 T C 0.798 175.543 174.700 0.076 0.000 1.004 26 T CA -0.503 61.649 62.100 0.086 0.000 1.021 26 T CB 1.534 70.460 68.868 0.097 0.000 1.013 26 T HN 0.777 nan 8.240 nan 0.000 0.527 27 K N 0.559 121.027 120.400 0.114 0.000 2.063 27 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 27 K C 2.793 179.532 176.600 0.232 0.000 1.048 27 K CA 1.799 58.214 56.287 0.214 0.000 0.928 27 K CB -0.416 32.253 32.500 0.281 0.000 0.713 27 K HN 0.782 nan 8.250 nan 0.000 0.442 28 S N 1.003 116.797 115.700 0.157 0.000 2.368 28 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 28 S C 1.857 176.529 174.600 0.120 0.000 1.030 28 S CA 1.156 59.434 58.200 0.130 0.000 0.999 28 S CB -0.231 63.026 63.200 0.094 0.000 0.844 28 S HN 0.288 nan 8.310 nan 0.000 0.459 29 E N 1.768 122.029 120.200 0.102 0.000 2.051 29 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 29 E C 2.533 179.190 176.600 0.095 0.000 0.991 29 E CA 1.080 57.530 56.400 0.083 0.000 0.799 29 E CB -0.481 29.257 29.700 0.063 0.000 0.748 29 E HN 0.704 nan 8.360 nan 0.000 0.449 30 A N 1.271 124.152 122.820 0.103 0.000 1.883 30 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 30 A C 2.088 179.840 177.584 0.279 0.000 1.186 30 A CA 1.684 53.800 52.037 0.132 0.000 0.624 30 A CB -0.587 18.394 19.000 -0.032 0.000 0.822 30 A HN 0.182 nan 8.150 nan 0.000 0.444 31 Q N -0.670 119.329 119.800 0.331 0.000 2.030 31 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 31 Q C 2.401 178.486 176.000 0.142 0.000 0.986 31 Q CA 1.671 57.620 55.803 0.243 0.000 0.843 31 Q CB -0.454 28.380 28.738 0.160 0.000 0.904 31 Q HN 0.685 nan 8.270 nan 0.000 0.420 32 A N 0.962 123.851 122.820 0.114 0.000 2.024 32 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 32 A C 1.828 179.456 177.584 0.074 0.000 1.164 32 A CA 1.416 53.499 52.037 0.077 0.000 0.643 32 A CB -0.527 18.512 19.000 0.065 0.000 0.806 32 A HN 0.421 nan 8.150 nan 0.000 0.451 33 L N -4.176 117.100 121.223 0.089 0.000 2.629 33 L HA 0.641 4.981 4.340 -0.001 0.000 0.230 33 L C 1.040 177.963 176.870 0.087 0.000 1.151 33 L CA 0.733 55.617 54.840 0.074 0.000 0.924 33 L CB -0.416 41.679 42.059 0.060 0.000 1.137 33 L HN 0.482 nan 8.230 nan 0.000 0.457 34 G N -2.335 106.529 108.800 0.107 0.000 2.192 34 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.193 34 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.193 34 G C -0.216 174.782 174.900 0.162 0.000 0.999 34 G CA -0.211 44.950 45.100 0.102 0.000 0.659 34 G HN 0.384 nan 8.290 nan 0.000 0.503 35 W N 2.263 123.563 121.300 -0.000 0.000 2.308 35 W HA 0.509 5.169 4.660 -0.000 0.000 0.324 35 W C -0.066 176.452 176.519 -0.001 0.000 1.387 35 W CA -0.404 56.937 57.345 -0.007 0.000 1.250 35 W CB 0.790 30.245 29.460 -0.008 0.000 1.257 35 W HN 0.281 nan 8.180 nan 0.000 0.554 36 V N 9.430 129.148 119.914 -0.327 0.000 2.304 36 V HA 0.293 4.412 4.120 -0.001 0.000 0.278 36 V C 1.118 176.800 176.094 -0.687 0.000 1.018 36 V CA -0.145 61.874 62.300 -0.468 0.000 0.814 36 V CB 0.109 31.820 31.823 -0.187 0.000 1.021 36 V HN 0.843 nan 8.190 nan 0.000 0.440 37 A N 3.575 125.728 122.820 -1.111 0.000 1.903 37 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 37 A C 2.264 179.783 177.584 -0.109 0.000 1.191 37 A CA 2.622 54.229 52.037 -0.716 0.000 0.638 37 A CB -0.386 18.218 19.000 -0.659 0.000 0.823 37 A HN 0.682 nan 8.150 nan 0.000 0.451 38 S N -0.551 115.103 115.700 -0.077 0.000 2.474 38 S HA -0.066 4.404 4.470 -0.001 0.000 0.235 38 S C 1.615 176.342 174.600 0.210 0.000 0.997 38 S CA 1.256 59.535 58.200 0.132 0.000 0.949 38 S CB -0.120 63.108 63.200 0.048 0.000 0.766 38 S HN 0.643 nan 8.310 nan 0.000 0.517 39 K N 0.414 120.817 120.400 0.006 0.000 2.393 39 K HA 0.175 4.494 4.320 -0.001 0.000 0.193 39 K C 1.154 177.545 176.600 -0.348 0.000 1.026 39 K CA 0.439 56.698 56.287 -0.048 0.000 1.064 39 K CB 0.105 32.575 32.500 -0.050 0.000 0.833 39 K HN 0.348 nan 8.250 nan 0.000 0.521 40 G N 3.665 112.090 108.800 -0.625 0.000 2.273 40 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.280 40 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.280 40 G C 0.201 174.900 174.900 -0.335 0.000 1.047 40 G CA 0.694 45.141 45.100 -1.089 0.000 0.869 40 G HN 0.519 nan 8.290 nan 0.000 0.502 41 N N -0.414 118.260 118.700 -0.043 0.000 2.235 41 N HA 0.212 4.951 4.740 -0.001 0.000 0.209 41 N C 1.696 177.316 175.510 0.184 0.000 1.122 41 N CA 0.294 53.376 53.050 0.054 0.000 0.845 41 N CB 0.101 38.609 38.487 0.035 0.000 1.004 41 N HN 0.437 nan 8.380 nan 0.000 0.499 42 L N 1.132 122.521 121.223 0.277 0.000 2.013 42 L HA -0.027 4.312 4.340 -0.001 0.000 0.212 42 L C 2.092 179.012 176.870 0.084 0.000 1.073 42 L CA 2.127 57.028 54.840 0.102 0.000 0.753 42 L CB -0.982 40.895 42.059 -0.304 0.000 0.890 42 L HN 0.288 nan 8.230 nan 0.000 0.432 43 A N -1.572 121.332 122.820 0.140 0.000 2.209 43 A HA -0.100 4.220 4.320 -0.001 0.000 0.212 43 A C 1.779 179.381 177.584 0.030 0.000 1.158 43 A CA 1.257 53.336 52.037 0.069 0.000 0.742 43 A CB -0.615 18.391 19.000 0.009 0.000 0.790 43 A HN 0.564 nan 8.150 nan 0.000 0.472 44 D N -0.316 120.108 120.400 0.042 0.000 2.183 44 D HA -0.070 4.569 4.640 -0.001 0.000 0.205 44 D C 2.108 178.427 176.300 0.032 0.000 0.962 44 D CA 1.807 55.823 54.000 0.027 0.000 0.849 44 D CB -0.140 40.676 40.800 0.026 0.000 0.978 44 D HN 0.459 nan 8.370 nan 0.000 0.488 45 V N -2.044 117.903 119.914 0.054 0.000 3.354 45 V HA 0.506 4.626 4.120 -0.001 0.000 0.258 45 V C 0.818 176.931 176.094 0.032 0.000 1.159 45 V CA 0.594 62.926 62.300 0.053 0.000 1.125 45 V CB -0.082 31.796 31.823 0.092 0.000 0.774 45 V HN 0.082 nan 8.190 nan 0.000 0.464 46 A N 0.705 123.536 122.820 0.017 0.000 3.158 46 A HA 0.696 5.015 4.320 -0.001 0.000 0.302 46 A C -3.058 174.517 177.584 -0.015 0.000 1.162 46 A CA -1.034 50.998 52.037 -0.009 0.000 0.824 46 A CB 0.229 19.210 19.000 -0.031 0.000 1.322 46 A HN 0.310 nan 8.150 nan 0.000 0.510 47 P HA 0.285 nan 4.420 nan 0.000 0.261 47 P C 1.264 178.535 177.300 -0.048 0.000 1.183 47 P CA 2.264 65.346 63.100 -0.029 0.000 0.761 47 P CB 0.772 32.454 31.700 -0.031 0.000 0.785 48 G N 1.859 110.622 108.800 -0.062 0.000 2.184 48 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.264 48 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.264 48 G C 0.208 175.044 174.900 -0.106 0.000 0.975 48 G CA -0.040 45.007 45.100 -0.087 0.000 0.642 48 G HN 0.519 nan 8.290 nan 0.000 0.536 49 K N 0.237 120.586 120.400 -0.085 0.000 2.106 49 K HA 0.738 5.058 4.320 -0.001 0.000 0.246 49 K C -0.301 176.221 176.600 -0.130 0.000 0.987 49 K CA -0.322 55.880 56.287 -0.142 0.000 0.904 49 K CB 1.724 34.150 32.500 -0.123 0.000 1.071 49 K HN 0.132 nan 8.250 nan 0.000 0.453 50 S N 0.738 116.270 115.700 -0.281 0.000 2.564 50 S HA 0.414 4.883 4.470 -0.001 0.000 0.274 50 S C -0.485 173.976 174.600 -0.231 0.000 1.124 50 S CA -0.825 57.197 58.200 -0.297 0.000 0.869 50 S CB 1.152 64.139 63.200 -0.355 0.000 1.105 50 S HN 0.326 nan 8.310 nan 0.000 0.472 51 I N 2.440 122.841 120.570 -0.281 0.000 2.556 51 I HA 0.532 4.702 4.170 -0.001 0.000 0.284 51 I C 0.934 177.148 176.117 0.162 0.000 1.114 51 I CA 0.606 61.810 61.300 -0.160 0.000 1.418 51 I CB 0.019 37.834 38.000 -0.309 0.000 1.394 51 I HN 0.824 nan 8.210 nan 0.000 0.552 52 G N 2.598 111.525 108.800 0.211 0.000 2.655 52 G HA2 0.517 4.477 3.960 -0.001 0.000 0.296 52 G HA3 0.517 4.477 3.960 -0.001 0.000 0.296 52 G C -0.048 174.949 174.900 0.160 0.000 1.485 52 G CA 0.120 45.351 45.100 0.219 0.000 0.869 52 G HN 0.966 nan 8.290 nan 0.000 0.540 53 G N 0.106 109.005 108.800 0.165 0.000 2.201 53 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.212 53 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.212 53 G C -0.112 174.872 174.900 0.140 0.000 0.994 53 G CA 0.281 45.500 45.100 0.199 0.000 0.644 53 G HN 0.799 nan 8.290 nan 0.000 0.508 54 D N 1.206 121.679 120.400 0.121 0.000 2.304 54 D HA 0.366 5.006 4.640 -0.001 0.000 0.247 54 D C 1.145 177.493 176.300 0.080 0.000 1.089 54 D CA -0.261 53.800 54.000 0.103 0.000 0.910 54 D CB 1.132 42.006 40.800 0.123 0.000 1.199 54 D HN 0.082 nan 8.370 nan 0.000 0.426 55 I N 1.678 122.284 120.570 0.060 0.000 2.752 55 I HA -0.056 4.113 4.170 -0.001 0.000 0.287 55 I C 0.219 176.404 176.117 0.114 0.000 1.188 55 I CA 0.319 61.649 61.300 0.049 0.000 1.427 55 I CB -0.134 37.878 38.000 0.019 0.000 1.365 55 I HN 0.249 nan 8.210 nan 0.000 0.585 56 F N 5.373 125.301 119.950 -0.036 0.000 2.467 56 F HA 0.212 4.739 4.527 -0.001 0.000 0.336 56 F C 1.269 177.036 175.800 -0.055 0.000 1.123 56 F CA -0.561 57.401 58.000 -0.064 0.000 0.964 56 F CB 1.620 40.576 39.000 -0.074 0.000 1.136 56 F HN 0.541 nan 8.300 nan 0.000 0.447 57 S N 3.129 118.473 115.700 -0.592 0.000 2.453 57 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 57 S C 0.938 175.312 174.600 -0.377 0.000 1.005 57 S CA 0.932 58.904 58.200 -0.379 0.000 0.949 57 S CB -0.596 62.402 63.200 -0.336 0.000 0.774 57 S HN 0.870 nan 8.310 nan 0.000 0.510 58 N N 1.324 119.623 118.700 -0.669 0.000 2.740 58 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 58 N C 0.508 175.880 175.510 -0.230 0.000 1.062 58 N CA 0.754 53.615 53.050 -0.314 0.000 0.704 58 N CB -1.517 36.844 38.487 -0.209 0.000 0.968 58 N HN 0.626 nan 8.380 nan 0.000 0.547 59 R N -0.043 120.290 120.500 -0.278 0.000 2.189 59 R HA -0.006 4.334 4.340 -0.001 0.000 0.218 59 R C 1.040 177.278 176.300 -0.102 0.000 1.074 59 R CA 1.249 57.249 56.100 -0.167 0.000 0.991 59 R CB 0.033 30.228 30.300 -0.175 0.000 0.883 59 R HN 0.545 nan 8.270 nan 0.000 0.457 60 E N -0.574 119.577 120.200 -0.081 0.000 2.481 60 E HA 0.033 4.383 4.350 -0.001 0.000 0.195 60 E C 0.766 177.354 176.600 -0.021 0.000 1.047 60 E CA 0.364 56.750 56.400 -0.023 0.000 0.867 60 E CB 0.479 30.198 29.700 0.031 0.000 0.858 60 E HN 0.477 nan 8.360 nan 0.000 0.513 61 G N 1.993 110.760 108.800 -0.056 0.000 2.143 61 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.248 61 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.248 61 G C 0.812 175.664 174.900 -0.080 0.000 0.991 61 G CA 0.725 45.784 45.100 -0.068 0.000 0.689 61 G HN 0.246 nan 8.290 nan 0.000 0.522 62 K N -0.908 119.453 120.400 -0.065 0.000 2.228 62 K HA 0.246 4.566 4.320 -0.001 0.000 0.202 62 K C 1.172 177.609 176.600 -0.271 0.000 1.051 62 K CA 0.475 56.748 56.287 -0.023 0.000 0.960 62 K CB 0.127 32.782 32.500 0.259 0.000 0.743 62 K HN 0.454 nan 8.250 nan 0.000 0.458 63 L N 2.270 123.150 121.223 -0.570 0.000 2.334 63 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 63 L C -2.258 174.314 176.870 -0.497 0.000 1.036 63 L CA -2.628 51.639 54.840 -0.956 0.000 0.807 63 L CB 0.894 41.833 42.059 -1.867 0.000 1.231 63 L HN -0.110 nan 8.230 nan 0.000 0.438 64 P HA 0.056 nan 4.420 nan 0.000 0.263 64 P C -0.292 177.123 177.300 0.191 0.000 1.195 64 P CA 0.023 63.125 63.100 0.003 0.000 0.762 64 P CB 0.631 32.387 31.700 0.092 0.000 0.799 65 G N 2.342 111.214 108.800 0.120 0.000 2.471 65 G HA2 0.647 4.607 3.960 -0.001 0.000 0.332 65 G HA3 0.647 4.607 3.960 -0.001 0.000 0.332 65 G C -1.120 173.829 174.900 0.081 0.000 1.176 65 G CA -0.573 44.620 45.100 0.155 0.000 0.949 65 G HN 0.581 nan 8.290 nan 0.000 0.488 66 K N -0.325 120.100 120.400 0.043 0.000 2.578 66 K HA 0.352 4.672 4.320 -0.001 0.000 0.269 66 K C -0.532 176.054 176.600 -0.023 0.000 0.941 66 K CA -0.604 55.683 56.287 -0.000 0.000 0.847 66 K CB 1.523 34.012 32.500 -0.020 0.000 1.397 66 K HN 0.521 nan 8.250 nan 0.000 0.422 67 S N 0.978 116.665 115.700 -0.023 0.000 2.546 67 S HA 0.257 4.727 4.470 -0.001 0.000 0.290 67 S C 1.117 175.687 174.600 -0.050 0.000 1.290 67 S CA 0.872 59.054 58.200 -0.030 0.000 1.069 67 S CB 0.641 63.826 63.200 -0.024 0.000 0.846 67 S HN 1.000 nan 8.310 nan 0.000 0.495 68 G N 2.212 110.979 108.800 -0.055 0.000 2.205 68 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.261 68 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.261 68 G C 0.150 174.979 174.900 -0.117 0.000 0.980 68 G CA 0.376 45.432 45.100 -0.075 0.000 0.632 68 G HN 0.789 nan 8.290 nan 0.000 0.533 69 R N 1.502 121.921 120.500 -0.135 0.000 2.265 69 R HA 0.525 4.865 4.340 -0.001 0.000 0.314 69 R C 0.321 176.468 176.300 -0.254 0.000 1.053 69 R CA 0.566 56.522 56.100 -0.240 0.000 0.931 69 R CB 0.402 30.548 30.300 -0.256 0.000 1.024 69 R HN 0.340 nan 8.270 nan 0.000 0.457 70 T N 0.669 115.014 114.554 -0.348 0.000 2.912 70 T HA 0.481 4.831 4.350 -0.001 0.000 0.288 70 T C -0.761 173.686 174.700 -0.422 0.000 1.030 70 T CA -0.782 61.168 62.100 -0.250 0.000 1.020 70 T CB 1.094 69.864 68.868 -0.164 0.000 1.056 70 T HN 0.572 nan 8.240 nan 0.000 0.480 71 W N 0.650 121.856 121.300 -0.157 0.000 2.627 71 W HA 0.733 5.392 4.660 -0.001 0.000 0.339 71 W C 0.557 176.937 176.519 -0.231 0.000 1.058 71 W CA -0.935 56.291 57.345 -0.198 0.000 1.223 71 W CB 1.859 31.264 29.460 -0.093 0.000 1.389 71 W HN 0.554 nan 8.180 nan 0.000 0.541 72 R N 1.115 121.482 120.500 -0.220 0.000 2.808 72 R HA 0.460 4.799 4.340 -0.001 0.000 0.272 72 R C -0.871 175.181 176.300 -0.414 0.000 0.995 72 R CA -1.126 54.734 56.100 -0.401 0.000 0.917 72 R CB 2.670 32.532 30.300 -0.729 0.000 1.217 72 R HN 0.615 nan 8.270 nan 0.000 0.471 73 E N 0.467 120.604 120.200 -0.106 0.000 2.359 73 E HA 0.819 5.169 4.350 -0.001 0.000 0.266 73 E C -1.540 175.186 176.600 0.209 0.000 0.920 73 E CA -1.249 55.200 56.400 0.082 0.000 0.788 73 E CB 2.226 32.011 29.700 0.142 0.000 1.279 73 E HN 0.542 nan 8.360 nan 0.000 0.438 74 A N 1.572 124.523 122.820 0.219 0.000 2.515 74 A HA 0.479 4.798 4.320 -0.001 0.000 0.298 74 A C -1.550 176.123 177.584 0.147 0.000 1.059 74 A CA -0.940 51.153 52.037 0.094 0.000 0.698 74 A CB 1.467 20.318 19.000 -0.249 0.000 1.289 74 A HN 0.626 nan 8.150 nan 0.000 0.404 75 D N 1.097 121.630 120.400 0.220 0.000 2.345 75 D HA 0.490 5.129 4.640 -0.001 0.000 0.247 75 D C -0.131 176.257 176.300 0.145 0.000 1.108 75 D CA 0.544 54.629 54.000 0.141 0.000 0.894 75 D CB 0.689 41.521 40.800 0.052 0.000 1.203 75 D HN 0.288 nan 8.370 nan 0.000 0.430 76 I N 2.552 123.099 120.570 -0.038 0.000 2.509 76 I HA 0.208 4.377 4.170 -0.001 0.000 0.293 76 I C 0.345 176.351 176.117 -0.186 0.000 1.020 76 I CA -0.563 60.602 61.300 -0.226 0.000 1.088 76 I CB 1.648 39.158 38.000 -0.817 0.000 1.267 76 I HN 0.379 nan 8.210 nan 0.000 0.430 77 N N 2.723 121.331 118.700 -0.153 0.000 2.828 77 N HA -0.287 4.452 4.740 -0.001 0.000 0.248 77 N C -0.354 175.141 175.510 -0.025 0.000 1.044 77 N CA 0.773 53.767 53.050 -0.093 0.000 0.851 77 N CB -1.632 36.798 38.487 -0.095 0.000 1.136 77 N HN 0.678 nan 8.380 nan 0.000 0.572 78 Y N 1.125 121.361 120.300 -0.106 0.000 2.359 78 Y HA 0.312 4.861 4.550 -0.001 0.000 0.330 78 Y C 1.564 177.405 175.900 -0.097 0.000 1.143 78 Y CA 0.980 59.029 58.100 -0.086 0.000 1.318 78 Y CB 0.801 39.206 38.460 -0.092 0.000 1.234 78 Y HN 0.036 nan 8.280 nan 0.000 0.522 79 T N 2.399 116.453 114.554 -0.833 0.000 3.138 79 T HA 0.200 4.549 4.350 -0.001 0.000 0.245 79 T C -0.478 173.668 174.700 -0.923 0.000 0.982 79 T CA 0.567 62.273 62.100 -0.656 0.000 1.134 79 T CB -0.045 68.617 68.868 -0.343 0.000 1.032 79 T HN 0.628 nan 8.240 nan 0.000 0.442 80 S N -0.750 114.354 115.700 -0.993 0.000 2.615 80 S HA 0.639 5.109 4.470 -0.001 0.000 0.268 80 S C -0.049 174.419 174.600 -0.221 0.000 1.146 80 S CA -0.144 57.718 58.200 -0.564 0.000 0.818 80 S CB 1.290 64.344 63.200 -0.242 0.000 1.111 80 S HN 1.214 nan 8.310 nan 0.000 0.465 81 G N 0.412 109.223 108.800 0.018 0.000 2.615 81 G HA2 0.023 3.983 3.960 -0.001 0.000 0.218 81 G HA3 0.023 3.983 3.960 -0.001 0.000 0.218 81 G C -0.631 174.391 174.900 0.204 0.000 1.339 81 G CA -0.411 44.728 45.100 0.066 0.000 0.884 81 G HN 1.191 nan 8.290 nan 0.000 0.559 82 F N 1.764 121.872 119.950 0.263 0.000 2.589 82 F HA 0.369 4.895 4.527 -0.001 0.000 0.352 82 F C 1.965 177.970 175.800 0.341 0.000 1.168 82 F CA 0.485 58.651 58.000 0.276 0.000 1.353 82 F CB 0.387 39.502 39.000 0.192 0.000 1.116 82 F HN 0.502 nan 8.300 nan 0.000 0.608 83 R N 1.848 122.601 120.500 0.421 0.000 2.697 83 R HA -0.020 4.319 4.340 -0.001 0.000 0.265 83 R C 0.169 176.655 176.300 0.309 0.000 1.009 83 R CA -0.148 56.104 56.100 0.253 0.000 1.099 83 R CB 0.039 30.432 30.300 0.155 0.000 0.965 83 R HN 0.703 nan 8.270 nan 0.000 0.428 84 N N -0.610 118.227 118.700 0.229 0.000 2.514 84 N HA 0.085 4.824 4.740 -0.001 0.000 0.299 84 N C -0.108 175.338 175.510 -0.106 0.000 1.292 84 N CA -0.686 52.438 53.050 0.123 0.000 0.963 84 N CB 0.317 38.865 38.487 0.101 0.000 1.124 84 N HN 0.289 nan 8.380 nan 0.000 0.580 85 S N -1.807 113.743 115.700 -0.250 0.000 2.575 85 S HA 0.137 4.606 4.470 -0.001 0.000 0.215 85 S C -0.816 173.505 174.600 -0.464 0.000 0.966 85 S CA -0.078 57.691 58.200 -0.717 0.000 0.911 85 S CB -0.403 62.567 63.200 -0.384 0.000 0.780 85 S HN 0.490 nan 8.310 nan 0.000 0.514 86 D N 2.699 122.975 120.400 -0.207 0.000 2.232 86 D HA 0.440 5.080 4.640 -0.001 0.000 0.242 86 D C 0.194 176.472 176.300 -0.036 0.000 1.093 86 D CA -0.129 53.849 54.000 -0.036 0.000 0.845 86 D CB 0.794 41.608 40.800 0.024 0.000 1.124 86 D HN 0.022 nan 8.370 nan 0.000 0.467 87 R N 1.746 122.297 120.500 0.086 0.000 2.651 87 R HA 0.513 4.853 4.340 -0.001 0.000 0.278 87 R C -0.714 175.806 176.300 0.367 0.000 1.010 87 R CA -0.823 55.349 56.100 0.121 0.000 0.896 87 R CB 2.183 32.504 30.300 0.034 0.000 1.211 87 R HN 0.447 nan 8.270 nan 0.000 0.456 88 I N 2.731 123.494 120.570 0.322 0.000 2.392 88 I HA 0.324 4.493 4.170 -0.001 0.000 0.295 88 I C -0.868 175.487 176.117 0.397 0.000 0.985 88 I CA -0.890 60.675 61.300 0.441 0.000 1.221 88 I CB 0.907 39.132 38.000 0.375 0.000 1.366 88 I HN 0.283 nan 8.210 nan 0.000 0.467 89 L N 8.541 130.011 121.223 0.412 0.000 2.322 89 L HA 0.460 4.800 4.340 -0.001 0.000 0.281 89 L C -1.181 176.048 176.870 0.598 0.000 1.014 89 L CA -0.670 54.369 54.840 0.331 0.000 0.815 89 L CB 1.344 43.401 42.059 -0.003 0.000 1.247 89 L HN 0.608 nan 8.230 nan 0.000 0.421 90 Y N 0.549 121.104 120.300 0.425 0.000 2.421 90 Y HA 0.638 5.188 4.550 -0.001 0.000 0.339 90 Y C -0.028 175.787 175.900 -0.142 0.000 0.996 90 Y CA -1.203 57.044 58.100 0.246 0.000 1.046 90 Y CB 1.165 39.768 38.460 0.238 0.000 1.226 90 Y HN 0.562 nan 8.280 nan 0.000 0.445 91 S N 0.837 116.210 115.700 -0.545 0.000 2.707 91 S HA 0.301 4.770 4.470 -0.001 0.000 0.276 91 S C 0.925 174.981 174.600 -0.907 0.000 1.179 91 S CA -0.118 57.386 58.200 -1.160 0.000 0.992 91 S CB 1.180 63.429 63.200 -1.585 0.000 1.030 91 S HN 1.026 nan 8.310 nan 0.000 0.554 92 S N 0.030 115.226 115.700 -0.840 0.000 2.447 92 S HA -0.105 4.365 4.470 -0.001 0.000 0.233 92 S C 0.807 174.854 174.600 -0.920 0.000 1.006 92 S CA 0.839 58.559 58.200 -0.801 0.000 0.957 92 S CB -0.752 62.162 63.200 -0.478 0.000 0.773 92 S HN 0.892 nan 8.310 nan 0.000 0.507 93 D N -0.674 119.308 120.400 -0.696 0.000 2.427 93 D HA 0.043 4.682 4.640 -0.001 0.000 0.224 93 D C -0.394 175.760 176.300 -0.242 0.000 1.157 93 D CA -0.709 53.041 54.000 -0.416 0.000 0.828 93 D CB -1.302 39.368 40.800 -0.216 0.000 0.974 93 D HN 0.606 nan 8.370 nan 0.000 0.498 94 W N 0.258 121.519 121.300 -0.065 0.000 4.706 94 W HA -0.231 4.429 4.660 -0.000 0.000 0.366 94 W C -0.379 176.164 176.519 0.040 0.000 1.382 94 W CA -0.440 56.915 57.345 0.016 0.000 0.832 94 W CB -2.367 27.117 29.460 0.040 0.000 2.504 94 W HN 0.055 nan 8.180 nan 0.000 1.403 95 L N 1.825 123.104 121.223 0.094 0.000 2.417 95 L HA 0.409 4.749 4.340 -0.001 0.000 0.268 95 L C 0.945 178.039 176.870 0.374 0.000 1.158 95 L CA -0.553 54.426 54.840 0.233 0.000 0.819 95 L CB 0.253 42.505 42.059 0.322 0.000 1.112 95 L HN -0.102 nan 8.230 nan 0.000 0.458 96 I N 2.384 123.178 120.570 0.373 0.000 2.499 96 I HA 0.363 4.532 4.170 -0.001 0.000 0.288 96 I C -0.763 175.523 176.117 0.280 0.000 1.048 96 I CA -0.477 61.067 61.300 0.407 0.000 1.062 96 I CB 1.536 39.708 38.000 0.286 0.000 1.238 96 I HN 0.400 nan 8.210 nan 0.000 0.426 97 Y N 4.637 125.108 120.300 0.284 0.000 2.562 97 Y HA 0.554 5.104 4.550 -0.001 0.000 0.343 97 Y C 0.241 176.270 175.900 0.216 0.000 1.025 97 Y CA -0.863 57.349 58.100 0.186 0.000 1.082 97 Y CB 2.163 40.659 38.460 0.060 0.000 1.264 97 Y HN 0.448 nan 8.280 nan 0.000 0.478 98 K N -0.334 120.211 120.400 0.242 0.000 2.328 98 K HA 0.826 5.145 4.320 -0.001 0.000 0.246 98 K C -1.245 175.415 176.600 0.100 0.000 0.955 98 K CA -0.874 55.463 56.287 0.084 0.000 0.817 98 K CB 2.431 34.567 32.500 -0.608 0.000 1.208 98 K HN 0.578 nan 8.250 nan 0.000 0.432 99 T N -0.280 114.303 114.554 0.048 0.000 2.912 99 T HA 0.322 4.672 4.350 -0.001 0.000 0.299 99 T C -0.364 174.280 174.700 -0.093 0.000 1.052 99 T CA -0.431 61.556 62.100 -0.189 0.000 0.996 99 T CB 1.512 70.051 68.868 -0.549 0.000 1.070 99 T HN 0.780 nan 8.240 nan 0.000 0.465 100 T N 0.027 114.498 114.554 -0.138 0.000 3.288 100 T HA 0.318 4.667 4.350 -0.001 0.000 0.293 100 T C -0.249 174.371 174.700 -0.133 0.000 1.008 100 T CA -0.202 61.855 62.100 -0.071 0.000 0.929 100 T CB -0.236 68.621 68.868 -0.019 0.000 1.152 100 T HN 0.650 nan 8.240 nan 0.000 0.517 101 D N -0.579 119.700 120.400 -0.202 0.000 3.007 101 D HA 0.130 4.770 4.640 -0.001 0.000 0.363 101 D C -0.261 175.979 176.300 -0.099 0.000 1.474 101 D CA -0.699 53.226 54.000 -0.125 0.000 0.767 101 D CB -1.430 39.321 40.800 -0.082 0.000 1.227 101 D HN 0.410 nan 8.370 nan 0.000 0.471 102 H N 0.149 119.050 119.070 -0.283 0.000 2.672 102 H HA -0.237 4.319 4.556 -0.001 0.000 0.325 102 H C -0.417 174.742 175.328 -0.281 0.000 1.158 102 H CA 0.952 56.765 56.048 -0.392 0.000 1.134 102 H CB -2.034 27.665 29.762 -0.105 0.000 1.553 102 H HN 0.311 nan 8.280 nan 0.000 0.419 103 Y N -3.709 116.496 120.300 -0.159 0.000 4.668 103 Y HA -0.404 4.145 4.550 -0.001 0.000 0.234 103 Y C 1.662 177.389 175.900 -0.287 0.000 1.056 103 Y CA 1.194 59.115 58.100 -0.298 0.000 2.025 103 Y CB -2.122 36.460 38.460 0.203 0.000 1.613 103 Y HN 0.619 nan 8.280 nan 0.000 0.653 104 Q N 0.118 119.823 119.800 -0.158 0.000 2.123 104 Q HA 0.034 4.373 4.340 -0.001 0.000 0.196 104 Q C 1.145 177.050 176.000 -0.158 0.000 0.958 104 Q CA 1.502 57.260 55.803 -0.076 0.000 0.841 104 Q CB 0.342 29.061 28.738 -0.031 0.000 0.915 104 Q HN 0.616 nan 8.270 nan 0.000 0.455 105 T N -2.107 112.269 114.554 -0.298 0.000 2.907 105 T HA 0.643 4.993 4.350 -0.001 0.000 0.292 105 T C -0.805 173.613 174.700 -0.470 0.000 1.043 105 T CA -0.767 61.188 62.100 -0.242 0.000 1.003 105 T CB 1.352 70.159 68.868 -0.102 0.000 1.084 105 T HN -0.070 nan 8.240 nan 0.000 0.483 106 F N 0.100 120.067 119.950 0.029 0.000 2.576 106 F HA 0.661 5.187 4.527 -0.001 0.000 0.313 106 F C 0.273 176.149 175.800 0.126 0.000 1.078 106 F CA -0.688 57.355 58.000 0.072 0.000 0.921 106 F CB 2.940 41.973 39.000 0.055 0.000 1.232 106 F HN 0.644 nan 8.300 nan 0.000 0.459 107 T N 1.987 116.715 114.554 0.289 0.000 2.841 107 T HA 0.243 4.592 4.350 -0.001 0.000 0.285 107 T C -0.683 173.962 174.700 -0.093 0.000 0.991 107 T CA -0.946 61.212 62.100 0.098 0.000 0.966 107 T CB 1.477 70.321 68.868 -0.039 0.000 0.962 107 T HN 0.489 nan 8.240 nan 0.000 0.438 108 K N 3.478 123.667 120.400 -0.352 0.000 2.412 108 K HA 0.219 4.538 4.320 -0.001 0.000 0.281 108 K C 0.818 177.188 176.600 -0.384 0.000 1.027 108 K CA -0.005 55.766 56.287 -0.859 0.000 0.989 108 K CB 0.184 32.268 32.500 -0.692 0.000 0.935 108 K HN 0.741 nan 8.250 nan 0.000 0.475 109 I N 0.278 120.667 120.570 -0.302 0.000 4.403 109 I HA 0.267 4.437 4.170 -0.001 0.000 0.331 109 I C 0.119 176.200 176.117 -0.060 0.000 1.327 109 I CA -0.675 60.547 61.300 -0.129 0.000 1.175 109 I CB 0.389 38.344 38.000 -0.075 0.000 1.165 109 I HN 0.306 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.470 120.500 -0.050 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.108 56.100 0.014 0.000 0.921 110 R CB 0.000 30.343 30.300 0.071 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535