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 2f56_1_C DATA FIRST_RESID 1 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.032 176.094 -0.104 0.000 1.182 1 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 1 V CB 0.000 31.736 31.823 -0.144 0.000 1.184 2 I N 5.613 126.115 120.570 -0.114 0.000 2.362 2 I HA 0.654 4.826 4.170 0.003 0.000 0.289 2 I C 0.150 176.254 176.117 -0.021 0.000 0.994 2 I CA -0.244 61.017 61.300 -0.065 0.000 1.158 2 I CB 2.042 39.990 38.000 -0.087 0.000 1.315 2 I HN 0.912 nan 8.210 nan 0.000 0.451 3 N N 2.925 121.613 118.700 -0.020 0.000 2.286 3 N HA 0.038 4.779 4.740 0.003 0.000 0.245 3 N C -0.350 175.131 175.510 -0.049 0.000 1.363 3 N CA -0.414 52.636 53.050 0.000 0.000 0.822 3 N CB 0.185 38.624 38.487 -0.080 0.000 1.345 3 N HN 0.532 nan 8.380 nan 0.000 0.494 4 T N -3.296 111.237 114.554 -0.036 0.000 2.944 4 T HA 0.490 4.842 4.350 0.003 0.000 0.284 4 T C 0.908 175.590 174.700 -0.030 0.000 1.010 4 T CA -0.590 61.471 62.100 -0.066 0.000 1.025 4 T CB 0.749 69.621 68.868 0.007 0.000 1.079 4 T HN -0.153 nan 8.240 nan 0.000 0.516 5 F N 0.826 120.807 119.950 0.053 0.000 2.069 5 F HA -0.073 4.456 4.527 0.003 0.000 0.298 5 F C 2.413 178.244 175.800 0.052 0.000 1.113 5 F CA 1.671 59.704 58.000 0.056 0.000 1.214 5 F CB -0.545 38.480 39.000 0.043 0.000 0.978 5 F HN 0.619 nan 8.300 nan 0.000 0.474 6 D N -0.411 120.129 120.400 0.233 0.000 2.097 6 D HA -0.102 4.539 4.640 0.003 0.000 0.197 6 D C 2.508 178.874 176.300 0.110 0.000 0.984 6 D CA 1.481 55.566 54.000 0.142 0.000 0.826 6 D CB -0.882 39.980 40.800 0.103 0.000 0.973 6 D HN 0.350 nan 8.370 nan 0.000 0.460 7 G N 1.078 109.937 108.800 0.098 0.000 2.459 7 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 7 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 7 G C 1.888 176.854 174.900 0.109 0.000 1.183 7 G CA 0.928 46.082 45.100 0.090 0.000 0.776 7 G HN 0.221 nan 8.290 nan 0.000 0.552 8 V N 1.546 121.514 119.914 0.089 0.000 2.358 8 V HA -0.065 4.057 4.120 0.003 0.000 0.246 8 V C 3.318 179.464 176.094 0.087 0.000 1.047 8 V CA 1.839 64.181 62.300 0.069 0.000 1.035 8 V CB -0.862 30.979 31.823 0.029 0.000 0.658 8 V HN 0.493 nan 8.190 nan 0.000 0.452 9 A N 0.143 123.031 122.820 0.114 0.000 1.883 9 A HA -0.283 4.039 4.320 0.003 0.000 0.217 9 A C 2.024 179.642 177.584 0.056 0.000 1.186 9 A CA 2.255 54.357 52.037 0.108 0.000 0.624 9 A CB -0.640 18.438 19.000 0.130 0.000 0.822 9 A HN 0.537 nan 8.150 nan 0.000 0.444 10 D N -2.129 118.302 120.400 0.053 0.000 2.149 10 D HA -0.098 4.544 4.640 0.003 0.000 0.201 10 D C 1.683 177.950 176.300 -0.055 0.000 0.972 10 D CA 1.167 55.160 54.000 -0.013 0.000 0.835 10 D CB -0.397 40.405 40.800 0.004 0.000 0.966 10 D HN 0.579 nan 8.370 nan 0.000 0.476 11 Y N 1.480 121.739 120.300 -0.067 0.000 2.128 11 Y HA -0.183 4.368 4.550 0.002 0.000 0.284 11 Y C 2.276 178.082 175.900 -0.158 0.000 1.154 11 Y CA 1.318 59.404 58.100 -0.023 0.000 1.149 11 Y CB -0.329 38.160 38.460 0.049 0.000 0.976 11 Y HN -0.102 nan 8.280 nan 0.000 0.505 12 L N -0.265 120.954 121.223 -0.006 0.000 2.017 12 L HA -0.296 4.046 4.340 0.003 0.000 0.208 12 L C 2.514 179.046 176.870 -0.562 0.000 1.073 12 L CA 1.728 56.434 54.840 -0.223 0.000 0.745 12 L CB -0.628 41.340 42.059 -0.151 0.000 0.894 12 L HN 0.282 nan 8.230 nan 0.000 0.432 13 Q N -1.014 118.548 119.800 -0.396 0.000 2.224 13 Q HA -0.144 4.198 4.340 0.003 0.000 0.203 13 Q C 2.074 177.635 176.000 -0.733 0.000 0.970 13 Q CA 1.805 57.318 55.803 -0.483 0.000 0.865 13 Q CB -0.049 28.577 28.738 -0.187 0.000 0.922 13 Q HN 0.542 nan 8.270 nan 0.000 0.445 14 T N -0.705 113.357 114.554 -0.819 0.000 2.901 14 T HA -0.037 4.315 4.350 0.003 0.000 0.252 14 T C 0.826 174.657 174.700 -1.449 0.000 1.035 14 T CA 0.868 62.328 62.100 -1.067 0.000 1.142 14 T CB -0.043 68.108 68.868 -1.195 0.000 0.869 14 T HN 0.258 nan 8.240 nan 0.000 0.442 15 Y N -0.096 119.607 120.300 -0.996 0.000 2.467 15 Y HA 0.301 4.853 4.550 0.002 0.000 0.250 15 Y C 0.527 176.019 175.900 -0.681 0.000 1.155 15 Y CA -0.977 56.621 58.100 -0.836 0.000 1.249 15 Y CB -0.457 37.528 38.460 -0.791 0.000 1.146 15 Y HN 0.402 nan 8.280 nan 0.000 0.524 16 H N -0.049 118.722 119.070 -0.498 0.000 2.899 16 H HA -0.198 4.360 4.556 0.003 0.000 0.282 16 H C 0.027 175.346 175.328 -0.015 0.000 1.198 16 H CA 0.881 56.566 56.048 -0.606 0.000 1.140 16 H CB -1.529 28.051 29.762 -0.303 0.000 1.317 16 H HN 0.433 nan 8.280 nan 0.000 0.375 17 K N -0.561 119.881 120.400 0.069 0.000 2.578 17 K HA 0.564 4.885 4.320 0.003 0.000 0.287 17 K C -1.083 175.625 176.600 0.180 0.000 1.010 17 K CA -1.109 55.289 56.287 0.184 0.000 0.889 17 K CB 1.764 34.383 32.500 0.198 0.000 1.514 17 K HN 0.022 nan 8.250 nan 0.000 0.424 18 L N 1.352 122.628 121.223 0.089 0.000 2.453 18 L HA 0.359 4.701 4.340 0.003 0.000 0.261 18 L C -2.007 174.857 176.870 -0.011 0.000 1.179 18 L CA -1.989 52.832 54.840 -0.032 0.000 0.813 18 L CB 0.422 42.384 42.059 -0.162 0.000 1.110 18 L HN 0.552 nan 8.230 nan 0.000 0.466 19 P HA 0.004 nan 4.420 nan 0.000 0.271 19 P C -0.334 176.919 177.300 -0.078 0.000 1.233 19 P CA -0.220 62.551 63.100 -0.548 0.000 0.789 19 P CB 0.452 31.775 31.700 -0.629 0.000 0.951 20 D N 0.082 120.420 120.400 -0.103 0.000 2.350 20 D HA -0.106 4.535 4.640 0.003 0.000 0.216 20 D C 1.121 177.390 176.300 -0.051 0.000 0.968 20 D CA 0.832 54.811 54.000 -0.035 0.000 0.894 20 D CB -0.476 40.300 40.800 -0.041 0.000 0.909 20 D HN 0.481 nan 8.370 nan 0.000 0.520 21 N N -0.045 118.586 118.700 -0.115 0.000 2.449 21 N HA -0.141 4.601 4.740 0.003 0.000 0.191 21 N C -0.232 175.077 175.510 -0.335 0.000 1.161 21 N CA 0.002 52.919 53.050 -0.222 0.000 0.863 21 N CB -0.173 38.133 38.487 -0.301 0.000 0.980 21 N HN 0.150 nan 8.380 nan 0.000 0.458 22 Y N 1.469 121.725 120.300 -0.074 0.000 2.342 22 Y HA 0.515 5.067 4.550 0.002 0.000 0.334 22 Y C 0.652 176.527 175.900 -0.042 0.000 1.067 22 Y CA -1.051 57.015 58.100 -0.057 0.000 1.128 22 Y CB 1.363 39.803 38.460 -0.034 0.000 1.200 22 Y HN -0.024 nan 8.280 nan 0.000 0.464 23 I N -0.476 120.147 120.570 0.089 0.000 2.686 23 I HA 0.636 4.807 4.170 0.003 0.000 0.295 23 I C -0.194 175.945 176.117 0.037 0.000 1.114 23 I CA -1.099 60.226 61.300 0.042 0.000 1.038 23 I CB 2.182 40.167 38.000 -0.024 0.000 1.238 23 I HN 0.558 nan 8.210 nan 0.000 0.420 24 T N 0.798 115.384 114.554 0.054 0.000 2.766 24 T HA 0.288 4.640 4.350 0.003 0.000 0.295 24 T C 0.816 175.538 174.700 0.037 0.000 1.024 24 T CA -0.431 61.704 62.100 0.059 0.000 1.018 24 T CB 1.281 70.197 68.868 0.080 0.000 1.002 24 T HN 0.791 nan 8.240 nan 0.000 0.532 25 K N 0.492 120.935 120.400 0.072 0.000 2.103 25 K HA -0.126 4.196 4.320 0.003 0.000 0.207 25 K C 2.777 179.503 176.600 0.209 0.000 1.048 25 K CA 1.655 58.038 56.287 0.159 0.000 0.930 25 K CB -0.362 32.297 32.500 0.265 0.000 0.716 25 K HN 0.795 nan 8.250 nan 0.000 0.444 26 S N 1.019 116.806 115.700 0.144 0.000 2.383 26 S HA -0.134 4.338 4.470 0.003 0.000 0.227 26 S C 1.764 176.432 174.600 0.113 0.000 1.026 26 S CA 0.902 59.178 58.200 0.127 0.000 0.981 26 S CB -0.184 63.071 63.200 0.091 0.000 0.818 26 S HN 0.302 nan 8.310 nan 0.000 0.472 27 E N 1.982 122.237 120.200 0.091 0.000 2.051 27 E HA -0.033 4.319 4.350 0.003 0.000 0.192 27 E C 2.480 179.129 176.600 0.082 0.000 0.991 27 E CA 1.079 57.522 56.400 0.071 0.000 0.799 27 E CB -0.442 29.288 29.700 0.050 0.000 0.748 27 E HN 0.704 nan 8.360 nan 0.000 0.449 28 A N 1.403 124.276 122.820 0.088 0.000 1.873 28 A HA -0.244 4.077 4.320 0.003 0.000 0.215 28 A C 2.106 179.854 177.584 0.272 0.000 1.186 28 A CA 1.412 53.513 52.037 0.106 0.000 0.616 28 A CB -0.492 18.454 19.000 -0.090 0.000 0.823 28 A HN 0.149 nan 8.150 nan 0.000 0.442 29 Q N -0.545 119.464 119.800 0.348 0.000 2.096 29 Q HA -0.155 4.187 4.340 0.003 0.000 0.204 29 Q C 2.365 178.452 176.000 0.145 0.000 0.982 29 Q CA 1.585 57.545 55.803 0.261 0.000 0.850 29 Q CB -0.440 28.410 28.738 0.187 0.000 0.901 29 Q HN 0.687 nan 8.270 nan 0.000 0.422 30 A N 0.932 123.822 122.820 0.117 0.000 1.978 30 A HA -0.152 4.170 4.320 0.003 0.000 0.220 30 A C 1.803 179.429 177.584 0.071 0.000 1.170 30 A CA 1.377 53.461 52.037 0.077 0.000 0.636 30 A CB -0.449 18.590 19.000 0.064 0.000 0.810 30 A HN 0.412 nan 8.150 nan 0.000 0.448 31 L N -4.461 116.814 121.223 0.086 0.000 2.700 31 L HA 0.679 5.021 4.340 0.003 0.000 0.234 31 L C 0.998 177.918 176.870 0.083 0.000 1.156 31 L CA 0.725 55.607 54.840 0.069 0.000 0.946 31 L CB -0.181 41.911 42.059 0.054 0.000 1.216 31 L HN 0.408 nan 8.230 nan 0.000 0.493 32 G N -2.213 106.651 108.800 0.106 0.000 2.205 32 G HA2 -0.279 3.683 3.960 0.003 0.000 0.180 32 G HA3 -0.279 3.683 3.960 0.003 0.000 0.180 32 G C -0.271 174.717 174.900 0.146 0.000 1.004 32 G CA -0.275 44.883 45.100 0.096 0.000 0.670 32 G HN 0.344 nan 8.290 nan 0.000 0.496 33 W N 2.239 123.534 121.300 -0.009 0.000 2.308 33 W HA 0.522 5.183 4.660 0.001 0.000 0.324 33 W C -0.163 176.350 176.519 -0.011 0.000 1.387 33 W CA -0.421 56.914 57.345 -0.017 0.000 1.250 33 W CB 0.862 30.311 29.460 -0.019 0.000 1.257 33 W HN 0.268 nan 8.180 nan 0.000 0.554 34 V N 9.259 128.918 119.914 -0.425 0.000 2.325 34 V HA 0.315 4.437 4.120 0.003 0.000 0.280 34 V C 1.035 176.673 176.094 -0.759 0.000 1.016 34 V CA -0.172 61.809 62.300 -0.533 0.000 0.818 34 V CB 0.277 31.963 31.823 -0.227 0.000 1.019 34 V HN 0.842 nan 8.190 nan 0.000 0.434 35 A N 3.541 125.692 122.820 -1.115 0.000 1.892 35 A HA -0.137 4.185 4.320 0.003 0.000 0.218 35 A C 2.242 179.741 177.584 -0.142 0.000 1.188 35 A CA 2.512 54.108 52.037 -0.734 0.000 0.631 35 A CB -0.380 18.220 19.000 -0.667 0.000 0.822 35 A HN 0.684 nan 8.150 nan 0.000 0.447 36 S N -0.769 114.873 115.700 -0.096 0.000 2.474 36 S HA -0.064 4.408 4.470 0.003 0.000 0.235 36 S C 1.626 176.313 174.600 0.145 0.000 0.997 36 S CA 1.369 59.635 58.200 0.109 0.000 0.949 36 S CB -0.125 63.090 63.200 0.025 0.000 0.766 36 S HN 0.622 nan 8.310 nan 0.000 0.517 37 K N 0.104 120.465 120.400 -0.065 0.000 2.367 37 K HA 0.200 4.521 4.320 0.003 0.000 0.194 37 K C 1.052 177.397 176.600 -0.425 0.000 1.027 37 K CA 0.333 56.547 56.287 -0.121 0.000 1.075 37 K CB 0.353 32.796 32.500 -0.095 0.000 0.845 37 K HN 0.309 nan 8.250 nan 0.000 0.529 38 G N 3.416 111.795 108.800 -0.701 0.000 2.305 38 G HA2 -0.263 3.699 3.960 0.003 0.000 0.287 38 G HA3 -0.263 3.699 3.960 0.003 0.000 0.287 38 G C 0.039 174.769 174.900 -0.283 0.000 1.036 38 G CA 0.707 45.237 45.100 -0.949 0.000 0.887 38 G HN 0.509 nan 8.290 nan 0.000 0.505 39 N N -0.523 118.160 118.700 -0.030 0.000 2.273 39 N HA 0.230 4.972 4.740 0.003 0.000 0.231 39 N C 1.588 177.209 175.510 0.185 0.000 1.134 39 N CA 0.094 53.179 53.050 0.058 0.000 0.856 39 N CB 0.221 38.726 38.487 0.030 0.000 1.068 39 N HN 0.389 nan 8.380 nan 0.000 0.510 40 L N 0.894 122.277 121.223 0.267 0.000 2.046 40 L HA 0.086 4.428 4.340 0.003 0.000 0.208 40 L C 2.150 179.081 176.870 0.102 0.000 1.077 40 L CA 1.782 56.696 54.840 0.124 0.000 0.747 40 L CB -0.810 41.103 42.059 -0.243 0.000 0.896 40 L HN 0.286 nan 8.230 nan 0.000 0.432 41 A N -1.253 121.661 122.820 0.156 0.000 2.121 41 A HA -0.139 4.182 4.320 0.003 0.000 0.218 41 A C 1.837 179.445 177.584 0.040 0.000 1.154 41 A CA 1.516 53.604 52.037 0.086 0.000 0.679 41 A CB -0.590 18.426 19.000 0.027 0.000 0.795 41 A HN 0.566 nan 8.150 nan 0.000 0.458 42 D N -0.311 120.117 120.400 0.047 0.000 2.213 42 D HA -0.063 4.578 4.640 0.003 0.000 0.205 42 D C 1.993 178.313 176.300 0.034 0.000 0.961 42 D CA 1.744 55.762 54.000 0.030 0.000 0.853 42 D CB -0.116 40.700 40.800 0.027 0.000 0.967 42 D HN 0.496 nan 8.370 nan 0.000 0.496 43 V N -2.208 117.738 119.914 0.053 0.000 3.590 43 V HA 0.555 4.677 4.120 0.003 0.000 0.265 43 V C 0.809 176.923 176.094 0.033 0.000 1.239 43 V CA 0.437 62.768 62.300 0.052 0.000 1.117 43 V CB 0.113 31.987 31.823 0.085 0.000 0.818 43 V HN 0.067 nan 8.190 nan 0.000 0.451 44 A N 0.730 123.563 122.820 0.020 0.000 3.307 44 A HA 0.704 5.026 4.320 0.003 0.000 0.289 44 A C -3.014 174.563 177.584 -0.012 0.000 1.138 44 A CA -1.014 51.020 52.037 -0.006 0.000 0.860 44 A CB 0.161 19.142 19.000 -0.032 0.000 1.318 44 A HN 0.333 nan 8.150 nan 0.000 0.551 45 P HA 0.302 nan 4.420 nan 0.000 0.262 45 P C 1.263 178.541 177.300 -0.037 0.000 1.182 45 P CA 2.284 65.373 63.100 -0.019 0.000 0.761 45 P CB 0.820 32.508 31.700 -0.021 0.000 0.795 46 G N 1.489 110.262 108.800 -0.045 0.000 2.199 46 G HA2 -0.208 3.754 3.960 0.003 0.000 0.254 46 G HA3 -0.208 3.754 3.960 0.003 0.000 0.254 46 G C 0.150 174.989 174.900 -0.101 0.000 0.982 46 G CA -0.119 44.938 45.100 -0.073 0.000 0.632 46 G HN 0.492 nan 8.290 nan 0.000 0.529 47 K N 0.619 120.966 120.400 -0.089 0.000 2.095 47 K HA 0.775 5.097 4.320 0.003 0.000 0.252 47 K C -0.161 176.340 176.600 -0.167 0.000 0.977 47 K CA -0.304 55.888 56.287 -0.158 0.000 0.900 47 K CB 1.684 34.102 32.500 -0.138 0.000 1.060 47 K HN 0.155 nan 8.250 nan 0.000 0.449 48 S N 0.876 116.376 115.700 -0.334 0.000 2.570 48 S HA 0.464 4.935 4.470 0.003 0.000 0.286 48 S C -0.204 174.242 174.600 -0.256 0.000 1.099 48 S CA -0.839 57.149 58.200 -0.353 0.000 0.913 48 S CB 1.202 64.145 63.200 -0.429 0.000 1.085 48 S HN 0.311 nan 8.310 nan 0.000 0.480 49 I N 2.554 122.961 120.570 -0.272 0.000 2.556 49 I HA 0.506 4.678 4.170 0.003 0.000 0.284 49 I C 0.929 177.139 176.117 0.156 0.000 1.114 49 I CA 0.610 61.816 61.300 -0.156 0.000 1.418 49 I CB -0.076 37.735 38.000 -0.316 0.000 1.394 49 I HN 0.820 nan 8.210 nan 0.000 0.552 50 G N 2.648 111.571 108.800 0.205 0.000 2.616 50 G HA2 0.528 4.490 3.960 0.003 0.000 0.294 50 G HA3 0.528 4.490 3.960 0.003 0.000 0.294 50 G C -0.054 174.933 174.900 0.144 0.000 1.489 50 G CA 0.110 45.320 45.100 0.183 0.000 0.836 50 G HN 0.939 nan 8.290 nan 0.000 0.527 51 G N -0.138 108.755 108.800 0.154 0.000 2.255 51 G HA2 -0.167 3.795 3.960 0.003 0.000 0.196 51 G HA3 -0.167 3.795 3.960 0.003 0.000 0.196 51 G C -0.129 174.847 174.900 0.126 0.000 0.998 51 G CA 0.265 45.472 45.100 0.178 0.000 0.656 51 G HN 0.767 nan 8.290 nan 0.000 0.490 52 D N 1.209 121.676 120.400 0.110 0.000 2.313 52 D HA 0.394 5.035 4.640 0.003 0.000 0.247 52 D C 0.989 177.336 176.300 0.079 0.000 1.094 52 D CA -0.267 53.790 54.000 0.095 0.000 0.925 52 D CB 1.084 41.952 40.800 0.113 0.000 1.188 52 D HN 0.037 nan 8.370 nan 0.000 0.430 53 I N 1.834 122.443 120.570 0.064 0.000 2.683 53 I HA -0.036 4.135 4.170 0.003 0.000 0.286 53 I C 0.263 176.450 176.117 0.117 0.000 1.175 53 I CA 0.204 61.540 61.300 0.060 0.000 1.429 53 I CB -0.603 37.412 38.000 0.026 0.000 1.371 53 I HN 0.214 nan 8.210 nan 0.000 0.569 54 F N 5.871 125.807 119.950 -0.024 0.000 2.427 54 F HA 0.234 4.763 4.527 0.003 0.000 0.346 54 F C 1.361 177.130 175.800 -0.051 0.000 1.120 54 F CA -0.448 57.519 58.000 -0.056 0.000 1.033 54 F CB 1.652 40.617 39.000 -0.059 0.000 1.126 54 F HN 0.560 nan 8.300 nan 0.000 0.462 55 S N 3.437 118.758 115.700 -0.633 0.000 2.461 55 S HA -0.056 4.416 4.470 0.003 0.000 0.228 55 S C 0.933 175.251 174.600 -0.469 0.000 1.005 55 S CA 0.898 58.844 58.200 -0.424 0.000 0.942 55 S CB -0.563 62.424 63.200 -0.354 0.000 0.776 55 S HN 0.872 nan 8.310 nan 0.000 0.514 56 N N 1.396 119.562 118.700 -0.891 0.000 2.740 56 N HA -0.198 4.544 4.740 0.003 0.000 0.248 56 N C 0.675 176.010 175.510 -0.292 0.000 1.062 56 N CA 0.866 53.637 53.050 -0.464 0.000 0.704 56 N CB -1.609 36.720 38.487 -0.263 0.000 0.968 56 N HN 0.646 nan 8.380 nan 0.000 0.547 57 R N 0.136 120.443 120.500 -0.322 0.000 2.091 57 R HA -0.156 4.185 4.340 0.003 0.000 0.238 57 R C 0.689 176.924 176.300 -0.110 0.000 1.136 57 R CA 1.934 57.921 56.100 -0.187 0.000 0.959 57 R CB 0.001 30.193 30.300 -0.180 0.000 0.856 57 R HN 0.424 nan 8.270 nan 0.000 0.437 58 E N -1.168 118.983 120.200 -0.081 0.000 2.502 58 E HA 0.095 4.447 4.350 0.003 0.000 0.194 58 E C 0.711 177.295 176.600 -0.025 0.000 1.062 58 E CA 0.605 56.990 56.400 -0.025 0.000 0.867 58 E CB 0.414 30.131 29.700 0.029 0.000 0.888 58 E HN 0.588 nan 8.360 nan 0.000 0.510 59 G N 1.412 110.175 108.800 -0.062 0.000 2.225 59 G HA2 -0.411 3.551 3.960 0.003 0.000 0.267 59 G HA3 -0.411 3.551 3.960 0.003 0.000 0.267 59 G C 0.813 175.668 174.900 -0.075 0.000 1.024 59 G CA 0.896 45.954 45.100 -0.070 0.000 0.784 59 G HN 0.318 nan 8.290 nan 0.000 0.507 60 K N -1.141 119.216 120.400 -0.071 0.000 2.228 60 K HA 0.191 4.513 4.320 0.003 0.000 0.202 60 K C 1.247 177.695 176.600 -0.255 0.000 1.051 60 K CA 0.472 56.735 56.287 -0.040 0.000 0.960 60 K CB 0.137 32.748 32.500 0.186 0.000 0.743 60 K HN 0.478 nan 8.250 nan 0.000 0.458 61 L N 2.386 123.295 121.223 -0.524 0.000 2.343 61 L HA 0.282 4.624 4.340 0.003 0.000 0.275 61 L C -2.248 174.393 176.870 -0.381 0.000 1.056 61 L CA -2.562 51.775 54.840 -0.839 0.000 0.804 61 L CB 0.640 41.676 42.059 -1.705 0.000 1.203 61 L HN -0.121 nan 8.230 nan 0.000 0.440 62 P HA 0.072 nan 4.420 nan 0.000 0.267 62 P C -0.280 177.160 177.300 0.233 0.000 1.209 62 P CA -0.062 63.080 63.100 0.070 0.000 0.763 62 P CB 0.673 32.463 31.700 0.151 0.000 0.816 63 G N 2.544 111.424 108.800 0.133 0.000 2.389 63 G HA2 0.578 4.540 3.960 0.003 0.000 0.317 63 G HA3 0.578 4.540 3.960 0.003 0.000 0.317 63 G C -0.988 173.955 174.900 0.073 0.000 1.137 63 G CA -0.478 44.704 45.100 0.136 0.000 0.870 63 G HN 0.502 nan 8.290 nan 0.000 0.496 64 K N 0.194 120.616 120.400 0.037 0.000 2.542 64 K HA 0.401 4.722 4.320 0.003 0.000 0.259 64 K C -0.068 176.515 176.600 -0.028 0.000 0.932 64 K CA -0.625 55.657 56.287 -0.008 0.000 0.820 64 K CB 1.553 34.031 32.500 -0.036 0.000 1.345 64 K HN 0.635 nan 8.250 nan 0.000 0.432 65 S N 1.272 116.956 115.700 -0.027 0.000 2.537 65 S HA 0.367 4.839 4.470 0.003 0.000 0.286 65 S C 1.070 175.637 174.600 -0.055 0.000 1.299 65 S CA 0.409 58.589 58.200 -0.034 0.000 1.067 65 S CB 0.812 63.996 63.200 -0.027 0.000 0.864 65 S HN 1.073 nan 8.310 nan 0.000 0.494 66 G N 1.915 110.676 108.800 -0.064 0.000 2.199 66 G HA2 -0.294 3.668 3.960 0.003 0.000 0.254 66 G HA3 -0.294 3.668 3.960 0.003 0.000 0.254 66 G C 0.107 174.927 174.900 -0.133 0.000 0.982 66 G CA 0.164 45.213 45.100 -0.085 0.000 0.632 66 G HN 0.930 nan 8.290 nan 0.000 0.529 67 R N 1.195 121.604 120.500 -0.152 0.000 2.234 67 R HA 0.518 4.859 4.340 0.003 0.000 0.324 67 R C -0.692 175.456 176.300 -0.253 0.000 1.054 67 R CA 0.109 56.051 56.100 -0.264 0.000 0.912 67 R CB 0.405 30.530 30.300 -0.292 0.000 1.030 67 R HN 0.088 nan 8.270 nan 0.000 0.455 68 T N 4.737 119.102 114.554 -0.315 0.000 2.795 68 T HA 0.277 4.629 4.350 0.003 0.000 0.282 68 T C -1.099 173.386 174.700 -0.358 0.000 0.980 68 T CA -0.181 61.778 62.100 -0.234 0.000 1.012 68 T CB 0.455 69.215 68.868 -0.179 0.000 0.936 68 T HN 0.480 nan 8.240 nan 0.000 0.457 69 W N 2.621 123.837 121.300 -0.140 0.000 2.551 69 W HA 0.634 5.295 4.660 0.002 0.000 0.330 69 W C 0.612 177.013 176.519 -0.196 0.000 1.063 69 W CA -0.891 56.355 57.345 -0.164 0.000 1.222 69 W CB 1.156 30.583 29.460 -0.056 0.000 1.349 69 W HN 0.347 nan 8.180 nan 0.000 0.536 70 R N 1.401 121.789 120.500 -0.185 0.000 2.888 70 R HA 0.486 4.828 4.340 0.003 0.000 0.266 70 R C -0.741 175.371 176.300 -0.314 0.000 1.020 70 R CA -1.141 54.755 56.100 -0.340 0.000 0.963 70 R CB 2.455 32.366 30.300 -0.649 0.000 1.197 70 R HN 0.590 nan 8.270 nan 0.000 0.481 71 E N 0.407 120.578 120.200 -0.049 0.000 2.336 71 E HA 0.798 5.150 4.350 0.003 0.000 0.267 71 E C -1.565 175.145 176.600 0.184 0.000 0.906 71 E CA -1.254 55.209 56.400 0.105 0.000 0.781 71 E CB 2.207 32.014 29.700 0.179 0.000 1.261 71 E HN 0.542 nan 8.360 nan 0.000 0.436 72 A N 1.822 124.754 122.820 0.187 0.000 2.486 72 A HA 0.466 4.788 4.320 0.003 0.000 0.300 72 A C -1.510 176.152 177.584 0.129 0.000 1.048 72 A CA -0.967 51.123 52.037 0.088 0.000 0.696 72 A CB 1.374 20.242 19.000 -0.219 0.000 1.278 72 A HN 0.634 nan 8.150 nan 0.000 0.405 73 D N 1.346 121.858 120.400 0.188 0.000 2.389 73 D HA 0.448 5.089 4.640 0.003 0.000 0.247 73 D C 0.024 176.408 176.300 0.139 0.000 1.128 73 D CA 0.532 54.607 54.000 0.126 0.000 0.884 73 D CB 0.653 41.486 40.800 0.055 0.000 1.194 73 D HN 0.281 nan 8.370 nan 0.000 0.441 74 I N 2.363 122.911 120.570 -0.036 0.000 2.603 74 I HA 0.209 4.380 4.170 0.003 0.000 0.300 74 I C 0.566 176.580 176.117 -0.171 0.000 1.017 74 I CA -0.594 60.585 61.300 -0.202 0.000 1.098 74 I CB 1.495 39.075 38.000 -0.701 0.000 1.279 74 I HN 0.369 nan 8.210 nan 0.000 0.437 75 N N 2.406 121.015 118.700 -0.151 0.000 2.800 75 N HA -0.292 4.450 4.740 0.003 0.000 0.250 75 N C -0.413 175.079 175.510 -0.031 0.000 1.078 75 N CA 0.734 53.723 53.050 -0.102 0.000 0.804 75 N CB -1.685 36.733 38.487 -0.115 0.000 1.135 75 N HN 0.638 nan 8.380 nan 0.000 0.565 76 Y N 1.508 121.745 120.300 -0.105 0.000 2.377 76 Y HA 0.295 4.847 4.550 0.004 0.000 0.330 76 Y C 1.882 177.725 175.900 -0.095 0.000 1.108 76 Y CA 1.150 59.198 58.100 -0.086 0.000 1.308 76 Y CB 0.699 39.103 38.460 -0.092 0.000 1.216 76 Y HN 0.193 nan 8.280 nan 0.000 0.518 77 T N -0.197 113.855 114.554 -0.837 0.000 3.182 77 T HA 0.346 4.698 4.350 0.003 0.000 0.244 77 T C 0.104 174.278 174.700 -0.876 0.000 0.981 77 T CA 0.441 62.159 62.100 -0.638 0.000 1.182 77 T CB -0.282 68.386 68.868 -0.333 0.000 1.043 77 T HN 0.643 nan 8.240 nan 0.000 0.424 78 S N -0.717 114.419 115.700 -0.942 0.000 2.611 78 S HA 0.670 5.142 4.470 0.003 0.000 0.268 78 S C 0.187 174.663 174.600 -0.207 0.000 1.156 78 S CA -0.126 57.765 58.200 -0.515 0.000 0.817 78 S CB 1.195 64.269 63.200 -0.209 0.000 1.122 78 S HN 1.766 nan 8.310 nan 0.000 0.466 79 G N 0.559 109.387 108.800 0.046 0.000 2.508 79 G HA2 -0.008 3.954 3.960 0.003 0.000 0.220 79 G HA3 -0.008 3.954 3.960 0.003 0.000 0.220 79 G C -0.647 174.371 174.900 0.197 0.000 1.287 79 G CA -0.369 44.784 45.100 0.088 0.000 0.916 79 G HN 1.157 nan 8.290 nan 0.000 0.574 80 F N 2.028 122.127 119.950 0.248 0.000 2.496 80 F HA 0.460 4.989 4.527 0.003 0.000 0.344 80 F C 1.884 177.880 175.800 0.327 0.000 1.155 80 F CA 0.150 58.309 58.000 0.265 0.000 1.302 80 F CB 0.470 39.582 39.000 0.186 0.000 1.159 80 F HN 0.446 nan 8.300 nan 0.000 0.595 81 R N 1.871 122.642 120.500 0.451 0.000 2.698 81 R HA 0.012 4.353 4.340 0.003 0.000 0.266 81 R C 0.181 176.665 176.300 0.307 0.000 1.026 81 R CA -0.306 55.974 56.100 0.299 0.000 1.102 81 R CB 0.096 30.516 30.300 0.200 0.000 0.978 81 R HN 0.697 nan 8.270 nan 0.000 0.436 82 N N -0.414 118.418 118.700 0.220 0.000 2.531 82 N HA 0.015 4.757 4.740 0.003 0.000 0.301 82 N C 0.244 175.680 175.510 -0.122 0.000 1.310 82 N CA -0.448 52.661 53.050 0.098 0.000 0.949 82 N CB 0.237 38.770 38.487 0.078 0.000 1.111 82 N HN 0.455 nan 8.380 nan 0.000 0.565 83 S N -3.116 112.397 115.700 -0.312 0.000 2.557 83 S HA 0.208 4.680 4.470 0.003 0.000 0.223 83 S C -0.758 173.578 174.600 -0.439 0.000 0.969 83 S CA -0.589 57.148 58.200 -0.773 0.000 0.927 83 S CB -0.461 62.373 63.200 -0.610 0.000 0.806 83 S HN 0.462 nan 8.310 nan 0.000 0.489 84 D N 2.659 122.936 120.400 -0.206 0.000 2.232 84 D HA 0.506 5.148 4.640 0.003 0.000 0.242 84 D C 0.013 176.274 176.300 -0.064 0.000 1.093 84 D CA -0.168 53.799 54.000 -0.055 0.000 0.845 84 D CB 0.943 41.736 40.800 -0.011 0.000 1.124 84 D HN 0.162 nan 8.370 nan 0.000 0.467 85 R N 1.638 122.163 120.500 0.042 0.000 2.698 85 R HA 0.516 4.858 4.340 0.003 0.000 0.275 85 R C -0.616 175.864 176.300 0.300 0.000 1.001 85 R CA -0.816 55.331 56.100 0.078 0.000 0.896 85 R CB 2.229 32.508 30.300 -0.034 0.000 1.218 85 R HN 0.431 nan 8.270 nan 0.000 0.462 86 I N 2.678 123.415 120.570 0.278 0.000 2.392 86 I HA 0.296 4.468 4.170 0.003 0.000 0.295 86 I C -0.708 175.607 176.117 0.330 0.000 0.985 86 I CA -0.843 60.680 61.300 0.372 0.000 1.221 86 I CB 0.911 39.123 38.000 0.353 0.000 1.366 86 I HN 0.229 nan 8.210 nan 0.000 0.467 87 L N 8.499 129.926 121.223 0.340 0.000 2.313 87 L HA 0.419 4.761 4.340 0.003 0.000 0.283 87 L C -1.068 176.135 176.870 0.554 0.000 1.013 87 L CA -0.662 54.338 54.840 0.267 0.000 0.816 87 L CB 1.207 43.220 42.059 -0.076 0.000 1.236 87 L HN 0.545 nan 8.230 nan 0.000 0.419 88 Y N 0.846 121.409 120.300 0.439 0.000 2.442 88 Y HA 0.701 5.253 4.550 0.003 0.000 0.344 88 Y C 0.013 175.931 175.900 0.031 0.000 0.976 88 Y CA -1.188 57.111 58.100 0.332 0.000 1.040 88 Y CB 1.385 40.016 38.460 0.286 0.000 1.228 88 Y HN 0.557 nan 8.280 nan 0.000 0.451 89 S N 0.550 116.034 115.700 -0.360 0.000 2.745 89 S HA 0.333 4.805 4.470 0.003 0.000 0.292 89 S C 0.901 175.035 174.600 -0.777 0.000 1.133 89 S CA -0.178 57.461 58.200 -0.936 0.000 0.998 89 S CB 1.167 63.375 63.200 -1.654 0.000 1.087 89 S HN 1.096 nan 8.310 nan 0.000 0.551 90 S N -0.163 115.054 115.700 -0.806 0.000 2.474 90 S HA -0.109 4.363 4.470 0.003 0.000 0.235 90 S C 0.636 174.595 174.600 -1.068 0.000 0.997 90 S CA 0.956 58.641 58.200 -0.859 0.000 0.949 90 S CB -0.814 62.080 63.200 -0.509 0.000 0.766 90 S HN 0.870 nan 8.310 nan 0.000 0.517 91 D N -1.009 118.896 120.400 -0.826 0.000 2.463 91 D HA 0.099 4.740 4.640 0.003 0.000 0.224 91 D C -0.242 175.869 176.300 -0.315 0.000 1.174 91 D CA -0.771 52.891 54.000 -0.563 0.000 0.829 91 D CB -1.411 39.223 40.800 -0.276 0.000 0.993 91 D HN 0.623 nan 8.370 nan 0.000 0.497 92 W N 0.284 121.566 121.300 -0.030 0.000 4.034 92 W HA -0.233 4.429 4.660 0.003 0.000 0.345 92 W C -0.501 176.056 176.519 0.062 0.000 1.308 92 W CA -0.592 56.782 57.345 0.047 0.000 0.740 92 W CB -2.352 27.148 29.460 0.068 0.000 2.404 92 W HN 0.042 nan 8.180 nan 0.000 1.353 93 L N 2.233 123.541 121.223 0.142 0.000 2.410 93 L HA 0.277 4.619 4.340 0.003 0.000 0.273 93 L C 0.939 178.057 176.870 0.414 0.000 1.152 93 L CA -0.266 54.727 54.840 0.255 0.000 0.855 93 L CB 0.095 42.328 42.059 0.291 0.000 1.129 93 L HN -0.079 nan 8.230 nan 0.000 0.463 94 I N 3.364 124.171 120.570 0.395 0.000 2.436 94 I HA 0.379 4.551 4.170 0.003 0.000 0.289 94 I C -0.599 175.696 176.117 0.297 0.000 1.010 94 I CA -0.496 61.053 61.300 0.414 0.000 1.098 94 I CB 1.290 39.457 38.000 0.278 0.000 1.266 94 I HN 0.414 nan 8.210 nan 0.000 0.434 95 Y N 4.655 125.119 120.300 0.273 0.000 2.562 95 Y HA 0.559 5.111 4.550 0.003 0.000 0.343 95 Y C 0.213 176.223 175.900 0.184 0.000 1.025 95 Y CA -0.846 57.358 58.100 0.173 0.000 1.082 95 Y CB 2.267 40.766 38.460 0.066 0.000 1.264 95 Y HN 0.501 nan 8.280 nan 0.000 0.478 96 K N -0.544 120.003 120.400 0.244 0.000 2.400 96 K HA 0.855 5.177 4.320 0.003 0.000 0.246 96 K C -1.326 175.363 176.600 0.148 0.000 0.995 96 K CA -0.902 55.482 56.287 0.162 0.000 0.840 96 K CB 2.433 34.751 32.500 -0.304 0.000 1.293 96 K HN 0.549 nan 8.250 nan 0.000 0.445 97 T N -0.131 114.475 114.554 0.087 0.000 2.952 97 T HA 0.313 4.665 4.350 0.003 0.000 0.305 97 T C -0.286 174.372 174.700 -0.070 0.000 1.064 97 T CA -0.420 61.601 62.100 -0.132 0.000 1.008 97 T CB 1.476 70.094 68.868 -0.415 0.000 1.078 97 T HN 0.788 nan 8.240 nan 0.000 0.459 98 T N -0.126 114.357 114.554 -0.118 0.000 3.145 98 T HA 0.277 4.629 4.350 0.003 0.000 0.281 98 T C 0.018 174.635 174.700 -0.137 0.000 1.003 98 T CA -0.080 61.980 62.100 -0.067 0.000 0.901 98 T CB -0.137 68.723 68.868 -0.013 0.000 1.112 98 T HN 0.633 nan 8.240 nan 0.000 0.535 99 D N -0.382 119.902 120.400 -0.194 0.000 2.837 99 D HA 0.144 4.785 4.640 0.003 0.000 0.340 99 D C -0.182 176.065 176.300 -0.087 0.000 1.451 99 D CA -0.763 53.161 54.000 -0.127 0.000 0.798 99 D CB -1.348 39.398 40.800 -0.089 0.000 1.169 99 D HN 0.448 nan 8.370 nan 0.000 0.449 100 H N -0.099 118.822 119.070 -0.248 0.000 2.748 100 H HA -0.249 4.308 4.556 0.003 0.000 0.322 100 H C -0.470 174.752 175.328 -0.177 0.000 1.208 100 H CA 0.782 56.645 56.048 -0.307 0.000 1.151 100 H CB -1.887 27.846 29.762 -0.049 0.000 1.505 100 H HN 0.278 nan 8.280 nan 0.000 0.429 101 Y N -3.862 116.374 120.300 -0.107 0.000 4.798 101 Y HA -0.408 4.144 4.550 0.004 0.000 0.237 101 Y C 1.727 177.461 175.900 -0.278 0.000 1.017 101 Y CA 1.224 59.194 58.100 -0.217 0.000 2.010 101 Y CB -2.060 36.545 38.460 0.242 0.000 1.582 101 Y HN 0.593 nan 8.280 nan 0.000 0.621 102 Q N 0.188 119.897 119.800 -0.152 0.000 2.062 102 Q HA 0.003 4.344 4.340 0.003 0.000 0.196 102 Q C 1.149 177.017 176.000 -0.221 0.000 0.967 102 Q CA 1.624 57.367 55.803 -0.101 0.000 0.832 102 Q CB 0.228 28.941 28.738 -0.042 0.000 0.899 102 Q HN 0.616 nan 8.270 nan 0.000 0.442 103 T N -2.070 112.251 114.554 -0.387 0.000 2.907 103 T HA 0.645 4.997 4.350 0.003 0.000 0.292 103 T C -0.798 173.533 174.700 -0.615 0.000 1.043 103 T CA -0.803 61.104 62.100 -0.322 0.000 1.003 103 T CB 1.323 70.115 68.868 -0.127 0.000 1.084 103 T HN -0.050 nan 8.240 nan 0.000 0.483 104 F N 0.042 120.008 119.950 0.027 0.000 2.565 104 F HA 0.660 5.189 4.527 0.003 0.000 0.313 104 F C 0.263 176.134 175.800 0.119 0.000 1.091 104 F CA -0.738 57.300 58.000 0.064 0.000 0.915 104 F CB 2.869 41.897 39.000 0.047 0.000 1.208 104 F HN 0.639 nan 8.300 nan 0.000 0.453 105 T N 1.698 116.420 114.554 0.280 0.000 2.848 105 T HA 0.263 4.615 4.350 0.003 0.000 0.285 105 T C -0.679 173.966 174.700 -0.091 0.000 0.995 105 T CA -0.993 61.168 62.100 0.103 0.000 0.970 105 T CB 1.650 70.501 68.868 -0.030 0.000 0.976 105 T HN 0.491 nan 8.240 nan 0.000 0.441 106 K N 3.097 123.257 120.400 -0.400 0.000 2.412 106 K HA 0.226 4.548 4.320 0.003 0.000 0.281 106 K C 0.766 177.150 176.600 -0.360 0.000 1.027 106 K CA -0.019 55.758 56.287 -0.851 0.000 0.989 106 K CB 0.179 32.234 32.500 -0.741 0.000 0.935 106 K HN 0.748 nan 8.250 nan 0.000 0.475 107 I N 0.287 120.691 120.570 -0.277 0.000 4.403 107 I HA 0.274 4.445 4.170 0.003 0.000 0.331 107 I C 0.079 176.160 176.117 -0.060 0.000 1.327 107 I CA -0.638 60.586 61.300 -0.127 0.000 1.175 107 I CB 0.443 38.390 38.000 -0.088 0.000 1.165 107 I HN 0.307 nan 8.210 nan 0.000 0.413 108 R N 0.000 120.472 120.500 -0.046 0.000 2.786 108 R HA 0.000 4.342 4.340 0.003 0.000 0.208 108 R CA 0.000 56.107 56.100 0.012 0.000 0.921 108 R CB 0.000 30.340 30.300 0.066 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535