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 1b20_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGSTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.901 176.000 -0.165 0.000 1.003 2 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 2 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 3 V N 2.107 121.940 119.914 -0.135 0.000 2.417 3 V HA 0.777 4.896 4.120 -0.001 0.000 0.291 3 V C -0.938 175.073 176.094 -0.137 0.000 1.024 3 V CA -0.253 61.954 62.300 -0.155 0.000 0.861 3 V CB 1.218 32.965 31.823 -0.127 0.000 0.985 3 V HN 0.587 nan 8.190 nan 0.000 0.436 4 I N 4.582 125.067 120.570 -0.142 0.000 2.841 4 I HA 0.480 4.649 4.170 -0.001 0.000 0.298 4 I C -0.208 175.885 176.117 -0.041 0.000 1.304 4 I CA -0.402 60.848 61.300 -0.083 0.000 1.019 4 I CB 2.302 40.266 38.000 -0.059 0.000 1.282 4 I HN 0.575 nan 8.210 nan 0.000 0.432 5 N N 1.289 119.965 118.700 -0.040 0.000 2.387 5 N HA 0.103 4.843 4.740 -0.001 0.000 0.259 5 N C -0.558 174.915 175.510 -0.062 0.000 1.369 5 N CA -0.270 52.772 53.050 -0.015 0.000 0.867 5 N CB 0.392 38.828 38.487 -0.086 0.000 1.341 5 N HN 0.716 nan 8.380 nan 0.000 0.495 6 T N -3.279 111.244 114.554 -0.052 0.000 2.927 6 T HA 0.457 4.806 4.350 -0.001 0.000 0.281 6 T C 1.004 175.657 174.700 -0.077 0.000 0.998 6 T CA -0.584 61.462 62.100 -0.090 0.000 1.019 6 T CB 0.630 69.495 68.868 -0.005 0.000 1.061 6 T HN -0.136 nan 8.240 nan 0.000 0.518 7 F N 0.744 120.727 119.950 0.055 0.000 2.069 7 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 7 F C 2.466 178.298 175.800 0.053 0.000 1.113 7 F CA 1.686 59.721 58.000 0.058 0.000 1.214 7 F CB -0.559 38.469 39.000 0.047 0.000 0.978 7 F HN 0.616 nan 8.300 nan 0.000 0.474 8 D N -0.422 120.115 120.400 0.228 0.000 2.144 8 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 8 D C 2.486 178.849 176.300 0.106 0.000 0.978 8 D CA 1.408 55.492 54.000 0.141 0.000 0.833 8 D CB -0.718 40.143 40.800 0.102 0.000 0.961 8 D HN 0.364 nan 8.370 nan 0.000 0.470 9 G N 0.989 109.843 108.800 0.089 0.000 2.421 9 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 9 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 9 G C 1.877 176.837 174.900 0.101 0.000 1.171 9 G CA 0.632 45.779 45.100 0.080 0.000 0.775 9 G HN 0.206 nan 8.290 nan 0.000 0.543 10 V N 1.519 121.483 119.914 0.084 0.000 2.427 10 V HA -0.063 4.056 4.120 -0.001 0.000 0.248 10 V C 3.289 179.437 176.094 0.090 0.000 1.051 10 V CA 1.801 64.144 62.300 0.073 0.000 1.048 10 V CB -0.739 31.106 31.823 0.036 0.000 0.666 10 V HN 0.479 nan 8.190 nan 0.000 0.456 11 A N 0.145 123.034 122.820 0.116 0.000 1.877 11 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 11 A C 2.010 179.634 177.584 0.065 0.000 1.186 11 A CA 2.120 54.225 52.037 0.114 0.000 0.620 11 A CB -0.639 18.442 19.000 0.135 0.000 0.822 11 A HN 0.516 nan 8.150 nan 0.000 0.443 12 D N -1.824 118.614 120.400 0.064 0.000 2.117 12 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 12 D C 1.698 177.979 176.300 -0.031 0.000 0.987 12 D CA 1.423 55.427 54.000 0.008 0.000 0.829 12 D CB -0.457 40.359 40.800 0.027 0.000 0.961 12 D HN 0.596 nan 8.370 nan 0.000 0.460 13 Y N 1.202 121.467 120.300 -0.058 0.000 2.145 13 Y HA -0.165 4.384 4.550 -0.001 0.000 0.286 13 Y C 2.279 178.084 175.900 -0.159 0.000 1.145 13 Y CA 1.275 59.361 58.100 -0.023 0.000 1.148 13 Y CB -0.303 38.187 38.460 0.050 0.000 0.981 13 Y HN -0.091 nan 8.280 nan 0.000 0.507 14 L N -0.122 121.097 121.223 -0.006 0.000 1.989 14 L HA -0.328 4.011 4.340 -0.001 0.000 0.211 14 L C 2.517 179.044 176.870 -0.572 0.000 1.071 14 L CA 1.873 56.572 54.840 -0.236 0.000 0.749 14 L CB -0.665 41.332 42.059 -0.102 0.000 0.890 14 L HN 0.319 nan 8.230 nan 0.000 0.431 15 Q N -1.162 118.422 119.800 -0.360 0.000 2.224 15 Q HA -0.147 4.192 4.340 -0.001 0.000 0.203 15 Q C 2.095 177.729 176.000 -0.610 0.000 0.970 15 Q CA 1.779 57.336 55.803 -0.410 0.000 0.865 15 Q CB -0.124 28.528 28.738 -0.143 0.000 0.922 15 Q HN 0.537 nan 8.270 nan 0.000 0.445 16 T N -0.409 113.700 114.554 -0.742 0.000 2.814 16 T HA -0.053 4.296 4.350 -0.001 0.000 0.254 16 T C 0.882 174.726 174.700 -1.428 0.000 1.037 16 T CA 0.952 62.443 62.100 -1.015 0.000 1.143 16 T CB -0.073 68.074 68.868 -1.201 0.000 0.866 16 T HN 0.260 nan 8.240 nan 0.000 0.431 17 Y N -0.024 119.663 120.300 -1.022 0.000 2.467 17 Y HA 0.296 4.845 4.550 -0.002 0.000 0.250 17 Y C 0.526 175.951 175.900 -0.792 0.000 1.155 17 Y CA -0.947 56.594 58.100 -0.930 0.000 1.249 17 Y CB -0.610 37.305 38.460 -0.909 0.000 1.146 17 Y HN 0.429 nan 8.280 nan 0.000 0.524 18 H N 0.097 118.844 119.070 -0.539 0.000 2.839 18 H HA -0.203 4.352 4.556 -0.001 0.000 0.298 18 H C -0.005 175.298 175.328 -0.041 0.000 1.224 18 H CA 0.803 56.479 56.048 -0.620 0.000 1.144 18 H CB -1.594 28.019 29.762 -0.248 0.000 1.372 18 H HN 0.460 nan 8.280 nan 0.000 0.408 19 K N -0.858 119.570 120.400 0.046 0.000 2.658 19 K HA 0.557 4.877 4.320 -0.001 0.000 0.293 19 K C -1.256 175.461 176.600 0.194 0.000 1.026 19 K CA -1.115 55.291 56.287 0.199 0.000 0.871 19 K CB 1.543 34.160 32.500 0.195 0.000 1.524 19 K HN 0.023 nan 8.250 nan 0.000 0.400 20 L N 1.325 122.628 121.223 0.133 0.000 2.439 20 L HA 0.431 4.770 4.340 -0.001 0.000 0.261 20 L C -1.960 174.957 176.870 0.078 0.000 1.153 20 L CA -2.082 52.782 54.840 0.040 0.000 0.808 20 L CB 0.616 42.630 42.059 -0.075 0.000 1.126 20 L HN 0.598 nan 8.230 nan 0.000 0.460 21 P HA -0.013 nan 4.420 nan 0.000 0.271 21 P C -0.235 177.040 177.300 -0.041 0.000 1.233 21 P CA -0.184 62.673 63.100 -0.405 0.000 0.789 21 P CB 0.518 31.886 31.700 -0.553 0.000 0.951 22 D N 0.126 120.472 120.400 -0.089 0.000 2.350 22 D HA -0.137 4.502 4.640 -0.001 0.000 0.216 22 D C 1.183 177.444 176.300 -0.065 0.000 0.968 22 D CA 0.718 54.696 54.000 -0.036 0.000 0.894 22 D CB -0.386 40.386 40.800 -0.046 0.000 0.909 22 D HN 0.286 nan 8.370 nan 0.000 0.520 23 N N -0.505 118.107 118.700 -0.147 0.000 2.521 23 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 23 N C -0.409 174.867 175.510 -0.390 0.000 1.146 23 N CA 0.235 53.121 53.050 -0.272 0.000 0.893 23 N CB -0.316 37.951 38.487 -0.366 0.000 0.975 23 N HN 0.215 nan 8.380 nan 0.000 0.451 24 Y N 1.383 121.650 120.300 -0.055 0.000 2.342 24 Y HA 0.509 5.058 4.550 -0.001 0.000 0.334 24 Y C 0.710 176.596 175.900 -0.024 0.000 1.067 24 Y CA -1.092 56.985 58.100 -0.038 0.000 1.128 24 Y CB 1.278 39.734 38.460 -0.008 0.000 1.200 24 Y HN -0.049 nan 8.280 nan 0.000 0.464 25 I N -0.488 120.144 120.570 0.103 0.000 2.730 25 I HA 0.655 4.825 4.170 -0.001 0.000 0.298 25 I C -0.091 176.068 176.117 0.070 0.000 1.089 25 I CA -1.128 60.209 61.300 0.062 0.000 1.041 25 I CB 2.156 40.153 38.000 -0.005 0.000 1.235 25 I HN 0.555 nan 8.210 nan 0.000 0.423 26 T N 0.713 115.318 114.554 0.087 0.000 2.766 26 T HA 0.282 4.632 4.350 -0.001 0.000 0.295 26 T C 0.842 175.597 174.700 0.092 0.000 1.024 26 T CA -0.358 61.801 62.100 0.098 0.000 1.018 26 T CB 1.253 70.185 68.868 0.107 0.000 1.002 26 T HN 0.792 nan 8.240 nan 0.000 0.532 27 K N 0.124 120.607 120.400 0.139 0.000 2.032 27 K HA -0.132 4.188 4.320 -0.001 0.000 0.209 27 K C 2.715 179.462 176.600 0.246 0.000 1.048 27 K CA 1.558 57.995 56.287 0.250 0.000 0.927 27 K CB -0.526 32.149 32.500 0.291 0.000 0.712 27 K HN 0.612 nan 8.250 nan 0.000 0.441 28 S N 0.847 116.646 115.700 0.165 0.000 2.356 28 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 28 S C 1.750 176.424 174.600 0.124 0.000 1.032 28 S CA 1.445 59.724 58.200 0.132 0.000 1.005 28 S CB -0.104 63.154 63.200 0.096 0.000 0.867 28 S HN 0.264 nan 8.310 nan 0.000 0.449 29 E N 0.554 120.818 120.200 0.106 0.000 2.077 29 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 29 E C 2.371 179.028 176.600 0.095 0.000 0.989 29 E CA 1.103 57.554 56.400 0.085 0.000 0.800 29 E CB -0.304 29.436 29.700 0.067 0.000 0.746 29 E HN 0.627 nan 8.360 nan 0.000 0.452 30 A N 1.039 123.927 122.820 0.113 0.000 1.898 30 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 30 A C 2.035 179.787 177.584 0.279 0.000 1.181 30 A CA 1.308 53.425 52.037 0.133 0.000 0.620 30 A CB -0.410 18.582 19.000 -0.014 0.000 0.819 30 A HN 0.169 nan 8.150 nan 0.000 0.442 31 Q N -0.624 119.369 119.800 0.321 0.000 2.124 31 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 31 Q C 2.343 178.428 176.000 0.142 0.000 0.977 31 Q CA 1.370 57.314 55.803 0.235 0.000 0.850 31 Q CB -0.385 28.449 28.738 0.161 0.000 0.901 31 Q HN 0.693 nan 8.270 nan 0.000 0.429 32 A N 0.564 123.455 122.820 0.117 0.000 1.969 32 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 32 A C 1.878 179.507 177.584 0.075 0.000 1.169 32 A CA 0.927 53.013 52.037 0.080 0.000 0.635 32 A CB -0.374 18.666 19.000 0.068 0.000 0.810 32 A HN 0.295 nan 8.150 nan 0.000 0.445 33 L N -1.538 119.738 121.223 0.089 0.000 2.554 33 L HA 0.182 4.522 4.340 -0.001 0.000 0.226 33 L C 1.612 178.535 176.870 0.089 0.000 1.137 33 L CA 0.647 55.532 54.840 0.075 0.000 0.863 33 L CB 0.031 42.128 42.059 0.063 0.000 0.985 33 L HN 0.585 nan 8.230 nan 0.000 0.451 34 G N -1.728 107.140 108.800 0.114 0.000 2.168 34 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.197 34 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.197 34 G C -0.218 174.785 174.900 0.172 0.000 0.997 34 G CA -0.494 44.672 45.100 0.110 0.000 0.658 34 G HN 0.217 nan 8.290 nan 0.000 0.513 35 W N 1.711 123.013 121.300 0.003 0.000 2.308 35 W HA 0.518 5.177 4.660 -0.001 0.000 0.324 35 W C -0.164 176.358 176.519 0.004 0.000 1.387 35 W CA -0.478 56.866 57.345 -0.001 0.000 1.250 35 W CB 0.868 30.327 29.460 -0.000 0.000 1.257 35 W HN 0.289 nan 8.180 nan 0.000 0.554 36 V N 9.350 129.103 119.914 -0.268 0.000 2.305 36 V HA 0.280 4.400 4.120 -0.001 0.000 0.275 36 V C 1.075 176.821 176.094 -0.580 0.000 1.020 36 V CA -0.109 61.951 62.300 -0.401 0.000 0.811 36 V CB 0.177 31.910 31.823 -0.151 0.000 1.031 36 V HN 0.848 nan 8.190 nan 0.000 0.439 37 A N 3.396 125.610 122.820 -1.009 0.000 1.917 37 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 37 A C 2.256 179.791 177.584 -0.081 0.000 1.182 37 A CA 2.532 54.163 52.037 -0.676 0.000 0.633 37 A CB -0.313 18.266 19.000 -0.702 0.000 0.819 37 A HN 0.679 nan 8.150 nan 0.000 0.448 38 S N -0.536 115.124 115.700 -0.066 0.000 2.469 38 S HA -0.086 4.383 4.470 -0.001 0.000 0.238 38 S C 1.597 176.329 174.600 0.221 0.000 0.998 38 S CA 1.434 59.713 58.200 0.131 0.000 0.957 38 S CB -0.136 63.090 63.200 0.043 0.000 0.764 38 S HN 0.659 nan 8.310 nan 0.000 0.514 39 K N 0.481 120.897 120.400 0.027 0.000 2.404 39 K HA 0.197 4.516 4.320 -0.001 0.000 0.194 39 K C 1.058 177.451 176.600 -0.344 0.000 1.023 39 K CA 0.314 56.578 56.287 -0.039 0.000 1.094 39 K CB 0.159 32.634 32.500 -0.041 0.000 0.841 39 K HN 0.320 nan 8.250 nan 0.000 0.523 40 G N 3.553 111.995 108.800 -0.595 0.000 2.356 40 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.296 40 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.296 40 G C 0.050 174.757 174.900 -0.321 0.000 1.022 40 G CA 0.693 45.186 45.100 -1.012 0.000 0.961 40 G HN 0.528 nan 8.290 nan 0.000 0.510 41 N N -0.543 118.148 118.700 -0.015 0.000 2.273 41 N HA 0.214 4.953 4.740 -0.001 0.000 0.231 41 N C 1.592 177.210 175.510 0.181 0.000 1.134 41 N CA 0.046 53.135 53.050 0.065 0.000 0.856 41 N CB 0.231 38.749 38.487 0.051 0.000 1.068 41 N HN 0.377 nan 8.380 nan 0.000 0.510 42 L N 1.020 122.380 121.223 0.229 0.000 2.012 42 L HA 0.049 4.388 4.340 -0.001 0.000 0.210 42 L C 2.103 179.000 176.870 0.044 0.000 1.073 42 L CA 1.968 56.818 54.840 0.016 0.000 0.748 42 L CB -0.871 40.970 42.059 -0.363 0.000 0.891 42 L HN 0.304 nan 8.230 nan 0.000 0.431 43 A N -1.517 121.365 122.820 0.104 0.000 2.168 43 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 43 A C 1.777 179.370 177.584 0.016 0.000 1.152 43 A CA 1.238 53.303 52.037 0.048 0.000 0.716 43 A CB -0.583 18.415 19.000 -0.003 0.000 0.794 43 A HN 0.543 nan 8.150 nan 0.000 0.465 44 D N -0.295 120.122 120.400 0.029 0.000 2.183 44 D HA -0.070 4.570 4.640 -0.001 0.000 0.205 44 D C 2.050 178.366 176.300 0.026 0.000 0.962 44 D CA 1.782 55.794 54.000 0.020 0.000 0.849 44 D CB -0.078 40.735 40.800 0.022 0.000 0.978 44 D HN 0.478 nan 8.370 nan 0.000 0.488 45 V N -2.184 117.758 119.914 0.045 0.000 3.471 45 V HA 0.533 4.652 4.120 -0.001 0.000 0.258 45 V C 0.823 176.930 176.094 0.022 0.000 1.192 45 V CA 0.513 62.840 62.300 0.045 0.000 1.116 45 V CB 0.053 31.927 31.823 0.085 0.000 0.792 45 V HN 0.067 nan 8.190 nan 0.000 0.459 46 A N 0.735 123.557 122.820 0.004 0.000 3.307 46 A HA 0.702 5.021 4.320 -0.001 0.000 0.289 46 A C -3.020 174.548 177.584 -0.027 0.000 1.138 46 A CA -1.047 50.978 52.037 -0.021 0.000 0.860 46 A CB 0.184 19.156 19.000 -0.047 0.000 1.318 46 A HN 0.319 nan 8.150 nan 0.000 0.551 47 P HA 0.285 nan 4.420 nan 0.000 0.261 47 P C 1.281 178.549 177.300 -0.052 0.000 1.183 47 P CA 2.373 65.451 63.100 -0.035 0.000 0.761 47 P CB 0.804 32.483 31.700 -0.034 0.000 0.785 48 G N 1.981 110.741 108.800 -0.065 0.000 2.225 48 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 48 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 48 G C 0.207 175.042 174.900 -0.109 0.000 0.988 48 G CA -0.142 44.905 45.100 -0.089 0.000 0.625 48 G HN 0.510 nan 8.290 nan 0.000 0.527 49 K N 0.534 120.879 120.400 -0.091 0.000 2.106 49 K HA 0.759 5.079 4.320 -0.001 0.000 0.246 49 K C -0.322 176.200 176.600 -0.130 0.000 0.987 49 K CA -0.255 55.942 56.287 -0.150 0.000 0.904 49 K CB 1.719 34.140 32.500 -0.132 0.000 1.071 49 K HN 0.173 nan 8.250 nan 0.000 0.453 50 S N 0.671 116.203 115.700 -0.280 0.000 2.569 50 S HA 0.433 4.902 4.470 -0.001 0.000 0.280 50 S C -0.349 174.119 174.600 -0.220 0.000 1.111 50 S CA -0.847 57.184 58.200 -0.282 0.000 0.887 50 S CB 1.170 64.207 63.200 -0.271 0.000 1.095 50 S HN 0.328 nan 8.310 nan 0.000 0.476 51 I N 2.411 122.821 120.570 -0.266 0.000 2.556 51 I HA 0.508 4.678 4.170 -0.001 0.000 0.284 51 I C 0.915 177.137 176.117 0.176 0.000 1.114 51 I CA 0.658 61.879 61.300 -0.132 0.000 1.418 51 I CB -0.193 37.654 38.000 -0.254 0.000 1.394 51 I HN 0.832 nan 8.210 nan 0.000 0.552 52 G N 2.673 111.612 108.800 0.232 0.000 2.616 52 G HA2 0.518 4.478 3.960 -0.001 0.000 0.294 52 G HA3 0.518 4.478 3.960 -0.001 0.000 0.294 52 G C -0.045 174.957 174.900 0.169 0.000 1.489 52 G CA 0.101 45.329 45.100 0.214 0.000 0.836 52 G HN 0.954 nan 8.290 nan 0.000 0.527 53 G N 0.059 108.962 108.800 0.172 0.000 2.184 53 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.206 53 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.206 53 G C -0.115 174.876 174.900 0.151 0.000 0.995 53 G CA 0.284 45.509 45.100 0.207 0.000 0.651 53 G HN 0.779 nan 8.290 nan 0.000 0.511 54 D N 0.895 121.376 120.400 0.135 0.000 2.313 54 D HA 0.389 5.029 4.640 -0.001 0.000 0.247 54 D C 1.180 177.535 176.300 0.090 0.000 1.094 54 D CA -0.278 53.791 54.000 0.114 0.000 0.925 54 D CB 1.012 41.893 40.800 0.135 0.000 1.188 54 D HN 0.067 nan 8.370 nan 0.000 0.430 55 I N 1.433 122.044 120.570 0.068 0.000 2.752 55 I HA -0.041 4.129 4.170 -0.001 0.000 0.287 55 I C 0.204 176.391 176.117 0.115 0.000 1.188 55 I CA 0.258 61.591 61.300 0.056 0.000 1.427 55 I CB -0.151 37.862 38.000 0.021 0.000 1.365 55 I HN 0.224 nan 8.210 nan 0.000 0.585 56 F N 5.006 124.939 119.950 -0.028 0.000 2.427 56 F HA 0.274 4.801 4.527 -0.001 0.000 0.348 56 F C 1.185 176.957 175.800 -0.045 0.000 1.125 56 F CA -0.237 57.730 58.000 -0.055 0.000 0.989 56 F CB 1.478 40.441 39.000 -0.061 0.000 1.165 56 F HN 0.459 nan 8.300 nan 0.000 0.442 57 S N 3.324 118.668 115.700 -0.593 0.000 2.428 57 S HA -0.147 4.323 4.470 -0.001 0.000 0.230 57 S C 0.756 175.120 174.600 -0.393 0.000 1.014 57 S CA 1.144 59.112 58.200 -0.386 0.000 0.957 57 S CB -0.494 62.507 63.200 -0.333 0.000 0.784 57 S HN 0.812 nan 8.310 nan 0.000 0.499 58 N N 0.555 118.810 118.700 -0.741 0.000 2.758 58 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 58 N C 0.538 175.909 175.510 -0.232 0.000 1.076 58 N CA 0.364 53.199 53.050 -0.357 0.000 0.696 58 N CB -1.183 37.192 38.487 -0.186 0.000 0.979 58 N HN 0.421 nan 8.380 nan 0.000 0.550 59 R N 0.053 120.390 120.500 -0.272 0.000 2.148 59 R HA -0.041 4.298 4.340 -0.001 0.000 0.227 59 R C 0.998 177.240 176.300 -0.096 0.000 1.103 59 R CA 1.308 57.311 56.100 -0.162 0.000 0.983 59 R CB -0.016 30.184 30.300 -0.166 0.000 0.874 59 R HN 0.551 nan 8.270 nan 0.000 0.451 60 E N -0.377 119.778 120.200 -0.075 0.000 2.502 60 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 60 E C 0.748 177.340 176.600 -0.013 0.000 1.062 60 E CA 0.297 56.686 56.400 -0.018 0.000 0.867 60 E CB 0.401 30.121 29.700 0.033 0.000 0.888 60 E HN 0.488 nan 8.360 nan 0.000 0.510 61 G N 2.070 110.844 108.800 -0.043 0.000 2.168 61 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.257 61 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.257 61 G C 0.794 175.660 174.900 -0.056 0.000 0.997 61 G CA 0.838 45.907 45.100 -0.051 0.000 0.708 61 G HN 0.271 nan 8.290 nan 0.000 0.520 62 K N -0.990 119.390 120.400 -0.034 0.000 2.288 62 K HA 0.231 4.550 4.320 -0.001 0.000 0.201 62 K C 1.223 177.681 176.600 -0.236 0.000 1.048 62 K CA 0.483 56.771 56.287 0.001 0.000 0.956 62 K CB 0.131 32.793 32.500 0.271 0.000 0.746 62 K HN 0.469 nan 8.250 nan 0.000 0.461 63 L N 1.813 122.731 121.223 -0.508 0.000 2.344 63 L HA 0.326 4.665 4.340 -0.001 0.000 0.272 63 L C -2.307 174.327 176.870 -0.393 0.000 1.035 63 L CA -2.675 51.657 54.840 -0.846 0.000 0.807 63 L CB 0.832 41.868 42.059 -1.706 0.000 1.237 63 L HN -0.136 nan 8.230 nan 0.000 0.442 64 P HA 0.132 nan 4.420 nan 0.000 0.271 64 P C -0.354 177.094 177.300 0.246 0.000 1.216 64 P CA -0.096 63.034 63.100 0.049 0.000 0.771 64 P CB 0.782 32.544 31.700 0.104 0.000 0.864 65 G N 1.877 110.768 108.800 0.152 0.000 2.509 65 G HA2 0.678 4.638 3.960 -0.001 0.000 0.328 65 G HA3 0.678 4.638 3.960 -0.001 0.000 0.328 65 G C -1.209 173.728 174.900 0.062 0.000 1.194 65 G CA -0.609 44.583 45.100 0.153 0.000 0.967 65 G HN 0.567 nan 8.290 nan 0.000 0.488 66 K N -0.383 120.026 120.400 0.014 0.000 2.572 66 K HA 0.333 4.653 4.320 -0.001 0.000 0.263 66 K C -0.654 175.921 176.600 -0.042 0.000 0.932 66 K CA -0.578 55.694 56.287 -0.025 0.000 0.838 66 K CB 1.637 34.103 32.500 -0.057 0.000 1.366 66 K HN 0.491 nan 8.250 nan 0.000 0.425 67 S N 1.097 116.776 115.700 -0.035 0.000 2.544 67 S HA 0.214 4.684 4.470 -0.001 0.000 0.290 67 S C 1.073 175.639 174.600 -0.056 0.000 1.276 67 S CA 1.377 59.554 58.200 -0.037 0.000 1.075 67 S CB 0.515 63.697 63.200 -0.030 0.000 0.849 67 S HN 0.940 nan 8.310 nan 0.000 0.494 68 G N 3.135 111.901 108.800 -0.058 0.000 2.189 68 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.267 68 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.267 68 G C 0.191 175.025 174.900 -0.109 0.000 0.975 68 G CA 0.327 45.384 45.100 -0.071 0.000 0.644 68 G HN 0.689 nan 8.290 nan 0.000 0.537 69 S N 0.509 116.129 115.700 -0.133 0.000 2.525 69 S HA 0.755 5.225 4.470 -0.001 0.000 0.290 69 S C 0.387 174.842 174.600 -0.242 0.000 1.152 69 S CA 0.267 58.332 58.200 -0.223 0.000 1.072 69 S CB 1.724 64.762 63.200 -0.271 0.000 1.027 69 S HN 0.993 nan 8.310 nan 0.000 0.500 70 T N -0.006 114.353 114.554 -0.325 0.000 2.908 70 T HA 0.663 5.012 4.350 -0.001 0.000 0.290 70 T C -1.123 173.326 174.700 -0.418 0.000 1.034 70 T CA -0.788 61.162 62.100 -0.251 0.000 1.010 70 T CB 0.761 69.529 68.868 -0.166 0.000 1.068 70 T HN 0.580 nan 8.240 nan 0.000 0.481 71 W N 0.759 121.963 121.300 -0.161 0.000 2.570 71 W HA 0.716 5.376 4.660 -0.001 0.000 0.337 71 W C 0.626 177.006 176.519 -0.231 0.000 1.067 71 W CA -0.906 56.321 57.345 -0.197 0.000 1.229 71 W CB 1.755 31.174 29.460 -0.068 0.000 1.355 71 W HN 0.520 nan 8.180 nan 0.000 0.555 72 R N 1.226 121.587 120.500 -0.231 0.000 2.867 72 R HA 0.487 4.826 4.340 -0.001 0.000 0.268 72 R C -0.794 175.301 176.300 -0.342 0.000 1.014 72 R CA -1.116 54.767 56.100 -0.362 0.000 0.946 72 R CB 2.565 32.474 30.300 -0.653 0.000 1.208 72 R HN 0.606 nan 8.270 nan 0.000 0.477 73 E N 0.310 120.488 120.200 -0.038 0.000 2.359 73 E HA 0.828 5.177 4.350 -0.001 0.000 0.266 73 E C -1.564 175.171 176.600 0.224 0.000 0.920 73 E CA -1.257 55.217 56.400 0.124 0.000 0.788 73 E CB 2.173 31.960 29.700 0.144 0.000 1.279 73 E HN 0.548 nan 8.360 nan 0.000 0.438 74 A N 1.302 124.247 122.820 0.208 0.000 2.572 74 A HA 0.510 4.829 4.320 -0.001 0.000 0.295 74 A C -1.611 176.054 177.584 0.135 0.000 1.072 74 A CA -0.931 51.157 52.037 0.084 0.000 0.691 74 A CB 1.507 20.333 19.000 -0.290 0.000 1.291 74 A HN 0.611 nan 8.150 nan 0.000 0.404 75 D N 0.850 121.377 120.400 0.212 0.000 2.304 75 D HA 0.556 5.196 4.640 -0.001 0.000 0.247 75 D C -0.195 176.191 176.300 0.144 0.000 1.089 75 D CA 0.374 54.455 54.000 0.134 0.000 0.910 75 D CB 0.857 41.687 40.800 0.050 0.000 1.199 75 D HN 0.297 nan 8.370 nan 0.000 0.426 76 I N 2.167 122.722 120.570 -0.026 0.000 2.608 76 I HA 0.203 4.373 4.170 -0.001 0.000 0.295 76 I C 0.224 176.236 176.117 -0.175 0.000 1.049 76 I CA -0.554 60.623 61.300 -0.206 0.000 1.063 76 I CB 1.720 39.280 38.000 -0.732 0.000 1.248 76 I HN 0.369 nan 8.210 nan 0.000 0.424 77 N N 2.637 121.246 118.700 -0.153 0.000 2.800 77 N HA -0.284 4.456 4.740 -0.001 0.000 0.250 77 N C -0.496 175.005 175.510 -0.016 0.000 1.078 77 N CA 0.784 53.777 53.050 -0.095 0.000 0.804 77 N CB -1.642 36.785 38.487 -0.102 0.000 1.135 77 N HN 0.660 nan 8.380 nan 0.000 0.565 78 Y N 0.710 120.949 120.300 -0.102 0.000 2.304 78 Y HA 0.418 4.967 4.550 -0.001 0.000 0.328 78 Y C 1.509 177.352 175.900 -0.094 0.000 1.123 78 Y CA 0.754 58.806 58.100 -0.081 0.000 1.218 78 Y CB 0.977 39.388 38.460 -0.082 0.000 1.207 78 Y HN 0.019 nan 8.280 nan 0.000 0.495 79 T N 2.218 116.252 114.554 -0.866 0.000 3.174 79 T HA 0.198 4.548 4.350 -0.001 0.000 0.252 79 T C -0.560 173.555 174.700 -0.974 0.000 0.984 79 T CA 0.587 62.273 62.100 -0.691 0.000 1.113 79 T CB -0.022 68.633 68.868 -0.355 0.000 1.088 79 T HN 0.630 nan 8.240 nan 0.000 0.442 80 S N -0.726 114.350 115.700 -1.041 0.000 2.595 80 S HA 0.647 5.116 4.470 -0.001 0.000 0.270 80 S C -0.050 174.426 174.600 -0.207 0.000 1.145 80 S CA -0.084 57.790 58.200 -0.542 0.000 0.825 80 S CB 1.336 64.393 63.200 -0.238 0.000 1.107 80 S HN 1.193 nan 8.310 nan 0.000 0.461 81 G N 0.525 109.342 108.800 0.028 0.000 2.568 81 G HA2 0.023 3.983 3.960 -0.001 0.000 0.222 81 G HA3 0.023 3.983 3.960 -0.001 0.000 0.222 81 G C -0.631 174.392 174.900 0.205 0.000 1.321 81 G CA -0.403 44.739 45.100 0.068 0.000 0.893 81 G HN 1.168 nan 8.290 nan 0.000 0.569 82 F N 1.649 121.751 119.950 0.255 0.000 2.539 82 F HA 0.442 4.968 4.527 -0.001 0.000 0.340 82 F C 1.913 177.907 175.800 0.325 0.000 1.185 82 F CA 0.323 58.484 58.000 0.269 0.000 1.333 82 F CB 0.404 39.517 39.000 0.189 0.000 1.152 82 F HN 0.483 nan 8.300 nan 0.000 0.602 83 R N 1.553 122.303 120.500 0.416 0.000 2.734 83 R HA 0.044 4.384 4.340 -0.001 0.000 0.266 83 R C 0.206 176.685 176.300 0.298 0.000 1.044 83 R CA -0.391 55.846 56.100 0.227 0.000 1.128 83 R CB 0.150 30.532 30.300 0.136 0.000 1.010 83 R HN 0.705 nan 8.270 nan 0.000 0.461 84 N N -0.618 118.219 118.700 0.228 0.000 2.531 84 N HA 0.007 4.747 4.740 -0.001 0.000 0.301 84 N C 0.240 175.699 175.510 -0.085 0.000 1.310 84 N CA -0.373 52.754 53.050 0.129 0.000 0.949 84 N CB 0.152 38.708 38.487 0.115 0.000 1.111 84 N HN 0.459 nan 8.380 nan 0.000 0.565 85 S N -3.187 112.363 115.700 -0.249 0.000 2.540 85 S HA 0.203 4.673 4.470 -0.001 0.000 0.218 85 S C -0.720 173.603 174.600 -0.462 0.000 0.977 85 S CA -0.531 57.224 58.200 -0.741 0.000 0.918 85 S CB -0.435 62.472 63.200 -0.487 0.000 0.806 85 S HN 0.468 nan 8.310 nan 0.000 0.496 86 D N 2.627 122.903 120.400 -0.206 0.000 2.198 86 D HA 0.524 5.163 4.640 -0.001 0.000 0.245 86 D C 0.031 176.309 176.300 -0.037 0.000 1.079 86 D CA -0.197 53.780 54.000 -0.038 0.000 0.854 86 D CB 0.936 41.746 40.800 0.018 0.000 1.148 86 D HN 0.135 nan 8.370 nan 0.000 0.456 87 R N 1.560 122.108 120.500 0.080 0.000 2.698 87 R HA 0.541 4.880 4.340 -0.001 0.000 0.275 87 R C -0.743 175.769 176.300 0.353 0.000 1.001 87 R CA -0.830 55.341 56.100 0.119 0.000 0.896 87 R CB 2.163 32.473 30.300 0.015 0.000 1.218 87 R HN 0.454 nan 8.270 nan 0.000 0.462 88 I N 2.509 123.268 120.570 0.315 0.000 2.377 88 I HA 0.338 4.507 4.170 -0.001 0.000 0.293 88 I C -0.967 175.374 176.117 0.373 0.000 0.987 88 I CA -0.895 60.647 61.300 0.404 0.000 1.185 88 I CB 0.959 39.169 38.000 0.350 0.000 1.341 88 I HN 0.248 nan 8.210 nan 0.000 0.455 89 L N 8.707 130.161 121.223 0.385 0.000 2.313 89 L HA 0.472 4.811 4.340 -0.001 0.000 0.283 89 L C -1.210 176.042 176.870 0.636 0.000 1.013 89 L CA -0.669 54.368 54.840 0.328 0.000 0.816 89 L CB 1.304 43.332 42.059 -0.053 0.000 1.236 89 L HN 0.592 nan 8.230 nan 0.000 0.419 90 Y N 0.601 121.189 120.300 0.480 0.000 2.421 90 Y HA 0.662 5.211 4.550 -0.001 0.000 0.339 90 Y C -0.049 175.793 175.900 -0.096 0.000 0.996 90 Y CA -1.297 56.985 58.100 0.303 0.000 1.046 90 Y CB 1.199 39.825 38.460 0.276 0.000 1.226 90 Y HN 0.548 nan 8.280 nan 0.000 0.445 91 S N 0.710 116.077 115.700 -0.554 0.000 2.730 91 S HA 0.359 4.828 4.470 -0.001 0.000 0.284 91 S C 0.787 174.839 174.600 -0.913 0.000 1.153 91 S CA -0.127 57.389 58.200 -1.140 0.000 0.995 91 S CB 1.148 63.364 63.200 -1.640 0.000 1.058 91 S HN 1.010 nan 8.310 nan 0.000 0.552 92 S N -0.353 114.843 115.700 -0.840 0.000 2.515 92 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 92 S C 0.405 174.490 174.600 -0.859 0.000 0.987 92 S CA 0.547 58.262 58.200 -0.808 0.000 0.936 92 S CB -0.478 62.429 63.200 -0.488 0.000 0.766 92 S HN 0.755 nan 8.310 nan 0.000 0.528 93 D N -0.080 119.916 120.400 -0.673 0.000 2.340 93 D HA 0.119 4.758 4.640 -0.001 0.000 0.217 93 D C -0.452 175.712 176.300 -0.225 0.000 1.081 93 D CA -0.106 53.664 54.000 -0.384 0.000 0.842 93 D CB -0.278 40.388 40.800 -0.224 0.000 0.934 93 D HN 0.595 nan 8.370 nan 0.000 0.511 94 W N 0.793 122.061 121.300 -0.054 0.000 3.750 94 W HA -0.228 4.432 4.660 -0.000 0.000 0.329 94 W C -0.222 176.326 176.519 0.050 0.000 1.247 94 W CA -0.428 56.936 57.345 0.031 0.000 0.698 94 W CB -2.414 27.076 29.460 0.051 0.000 2.324 94 W HN -0.001 nan 8.180 nan 0.000 1.357 95 L N 1.954 123.235 121.223 0.096 0.000 2.426 95 L HA 0.335 4.674 4.340 -0.001 0.000 0.271 95 L C 0.934 178.029 176.870 0.377 0.000 1.169 95 L CA -0.331 54.640 54.840 0.218 0.000 0.836 95 L CB 0.178 42.400 42.059 0.271 0.000 1.112 95 L HN -0.110 nan 8.230 nan 0.000 0.465 96 I N 2.881 123.670 120.570 0.365 0.000 2.498 96 I HA 0.381 4.551 4.170 -0.001 0.000 0.290 96 I C -0.742 175.526 176.117 0.251 0.000 1.032 96 I CA -0.515 61.027 61.300 0.403 0.000 1.073 96 I CB 1.619 39.788 38.000 0.281 0.000 1.251 96 I HN 0.410 nan 8.210 nan 0.000 0.426 97 Y N 4.218 124.674 120.300 0.261 0.000 2.536 97 Y HA 0.517 5.066 4.550 -0.001 0.000 0.347 97 Y C 0.140 176.141 175.900 0.168 0.000 1.000 97 Y CA -0.840 57.349 58.100 0.148 0.000 1.051 97 Y CB 2.306 40.765 38.460 -0.002 0.000 1.259 97 Y HN 0.487 nan 8.280 nan 0.000 0.468 98 K N -0.387 120.132 120.400 0.198 0.000 2.281 98 K HA 0.852 5.171 4.320 -0.001 0.000 0.242 98 K C -1.205 175.470 176.600 0.125 0.000 0.971 98 K CA -0.853 55.478 56.287 0.073 0.000 0.834 98 K CB 2.361 34.509 32.500 -0.587 0.000 1.181 98 K HN 0.550 nan 8.250 nan 0.000 0.435 99 T N -0.103 114.495 114.554 0.074 0.000 2.952 99 T HA 0.307 4.657 4.350 -0.001 0.000 0.305 99 T C -0.434 174.219 174.700 -0.080 0.000 1.064 99 T CA -0.473 61.544 62.100 -0.139 0.000 1.008 99 T CB 1.439 70.038 68.868 -0.448 0.000 1.078 99 T HN 0.791 nan 8.240 nan 0.000 0.459 100 T N 0.145 114.623 114.554 -0.126 0.000 3.252 100 T HA 0.321 4.670 4.350 -0.001 0.000 0.286 100 T C -0.227 174.393 174.700 -0.133 0.000 1.013 100 T CA -0.205 61.857 62.100 -0.063 0.000 0.914 100 T CB -0.224 68.639 68.868 -0.007 0.000 1.131 100 T HN 0.644 nan 8.240 nan 0.000 0.529 101 D N -0.596 119.680 120.400 -0.206 0.000 3.078 101 D HA 0.123 4.762 4.640 -0.001 0.000 0.363 101 D C -0.286 175.939 176.300 -0.124 0.000 1.391 101 D CA -0.708 53.207 54.000 -0.142 0.000 0.754 101 D CB -1.482 39.264 40.800 -0.090 0.000 1.238 101 D HN 0.392 nan 8.370 nan 0.000 0.500 102 H N 0.264 119.168 119.070 -0.276 0.000 2.592 102 H HA -0.245 4.310 4.556 -0.001 0.000 0.323 102 H C -0.425 174.728 175.328 -0.291 0.000 1.117 102 H CA 1.137 56.953 56.048 -0.386 0.000 1.120 102 H CB -1.908 27.796 29.762 -0.097 0.000 1.561 102 H HN 0.357 nan 8.280 nan 0.000 0.409 103 Y N -3.783 116.417 120.300 -0.168 0.000 4.729 103 Y HA -0.388 4.162 4.550 -0.001 0.000 0.239 103 Y C 1.583 177.278 175.900 -0.341 0.000 1.043 103 Y CA 1.104 59.008 58.100 -0.327 0.000 2.045 103 Y CB -2.162 36.393 38.460 0.159 0.000 1.599 103 Y HN 0.603 nan 8.280 nan 0.000 0.655 104 Q N 0.094 119.771 119.800 -0.206 0.000 2.165 104 Q HA 0.066 4.406 4.340 -0.001 0.000 0.197 104 Q C 1.087 176.964 176.000 -0.205 0.000 0.952 104 Q CA 1.467 57.202 55.803 -0.114 0.000 0.848 104 Q CB 0.423 29.133 28.738 -0.047 0.000 0.931 104 Q HN 0.605 nan 8.270 nan 0.000 0.470 105 T N -2.048 112.298 114.554 -0.346 0.000 2.916 105 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 105 T C -0.840 173.575 174.700 -0.476 0.000 1.055 105 T CA -0.758 61.183 62.100 -0.264 0.000 1.009 105 T CB 1.423 70.223 68.868 -0.114 0.000 1.118 105 T HN -0.071 nan 8.240 nan 0.000 0.497 106 F N -0.034 119.928 119.950 0.019 0.000 2.576 106 F HA 0.677 5.203 4.527 -0.001 0.000 0.313 106 F C 0.229 176.097 175.800 0.113 0.000 1.078 106 F CA -0.675 57.359 58.000 0.056 0.000 0.921 106 F CB 2.935 41.955 39.000 0.033 0.000 1.232 106 F HN 0.658 nan 8.300 nan 0.000 0.459 107 T N 1.803 116.535 114.554 0.297 0.000 2.848 107 T HA 0.267 4.616 4.350 -0.001 0.000 0.285 107 T C -0.717 173.939 174.700 -0.074 0.000 0.995 107 T CA -0.945 61.219 62.100 0.106 0.000 0.970 107 T CB 1.625 70.472 68.868 -0.035 0.000 0.976 107 T HN 0.476 nan 8.240 nan 0.000 0.441 108 K N 3.095 123.300 120.400 -0.325 0.000 2.401 108 K HA 0.289 4.608 4.320 -0.001 0.000 0.278 108 K C 0.830 177.203 176.600 -0.379 0.000 1.018 108 K CA -0.099 55.673 56.287 -0.858 0.000 0.981 108 K CB 0.240 32.346 32.500 -0.656 0.000 0.933 108 K HN 0.733 nan 8.250 nan 0.000 0.477 109 I N -0.024 120.360 120.570 -0.310 0.000 4.456 109 I HA 0.272 4.441 4.170 -0.001 0.000 0.329 109 I C 0.142 176.217 176.117 -0.070 0.000 1.313 109 I CA -0.630 60.589 61.300 -0.135 0.000 1.205 109 I CB 0.435 38.386 38.000 -0.082 0.000 1.179 109 I HN 0.305 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.461 120.500 -0.065 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.104 56.100 0.006 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535