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 2f5m_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 0.000 176.040 176.094 -0.091 0.000 1.182 1 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 1 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 2 I N 4.672 125.188 120.570 -0.089 0.000 2.591 2 I HA 0.445 4.617 4.170 0.002 0.000 0.297 2 I C -0.698 175.418 176.117 -0.001 0.000 1.821 2 I CA 0.686 61.962 61.300 -0.040 0.000 0.984 2 I CB 1.971 39.965 38.000 -0.010 0.000 1.548 2 I HN 0.928 nan 8.210 nan 0.000 0.542 3 N N 2.720 121.416 118.700 -0.008 0.000 2.286 3 N HA 0.192 4.933 4.740 0.002 0.000 0.245 3 N C -0.881 174.596 175.510 -0.054 0.000 1.363 3 N CA -0.164 52.894 53.050 0.012 0.000 0.822 3 N CB 0.712 39.157 38.487 -0.070 0.000 1.345 3 N HN 0.581 nan 8.380 nan 0.000 0.494 4 T N -3.126 111.403 114.554 -0.043 0.000 2.934 4 T HA 0.360 4.712 4.350 0.002 0.000 0.283 4 T C 0.712 175.383 174.700 -0.047 0.000 1.005 4 T CA -0.650 61.403 62.100 -0.079 0.000 1.041 4 T CB 0.859 69.729 68.868 0.003 0.000 1.042 4 T HN -0.043 nan 8.240 nan 0.000 0.505 5 F N 0.799 120.782 119.950 0.056 0.000 2.091 5 F HA -0.093 4.435 4.527 0.002 0.000 0.299 5 F C 2.397 178.231 175.800 0.055 0.000 1.103 5 F CA 1.664 59.698 58.000 0.057 0.000 1.228 5 F CB -0.539 38.488 39.000 0.045 0.000 0.984 5 F HN 0.622 nan 8.300 nan 0.000 0.477 6 D N -0.501 120.039 120.400 0.233 0.000 2.123 6 D HA -0.078 4.563 4.640 0.002 0.000 0.200 6 D C 2.521 178.892 176.300 0.119 0.000 0.976 6 D CA 1.413 55.503 54.000 0.149 0.000 0.831 6 D CB -0.820 40.045 40.800 0.109 0.000 0.974 6 D HN 0.346 nan 8.370 nan 0.000 0.469 7 G N 1.100 109.964 108.800 0.107 0.000 2.446 7 G HA2 -0.222 3.740 3.960 0.002 0.000 0.217 7 G HA3 -0.222 3.740 3.960 0.002 0.000 0.217 7 G C 1.880 176.857 174.900 0.128 0.000 1.168 7 G CA 0.795 45.958 45.100 0.106 0.000 0.771 7 G HN 0.211 nan 8.290 nan 0.000 0.551 8 V N 1.455 121.429 119.914 0.100 0.000 2.358 8 V HA -0.062 4.059 4.120 0.002 0.000 0.246 8 V C 3.311 179.463 176.094 0.097 0.000 1.047 8 V CA 1.860 64.206 62.300 0.076 0.000 1.035 8 V CB -0.812 31.024 31.823 0.021 0.000 0.658 8 V HN 0.483 nan 8.190 nan 0.000 0.452 9 A N 0.061 122.954 122.820 0.121 0.000 1.908 9 A HA -0.269 4.052 4.320 0.002 0.000 0.218 9 A C 2.010 179.643 177.584 0.082 0.000 1.181 9 A CA 2.152 54.260 52.037 0.118 0.000 0.627 9 A CB -0.646 18.437 19.000 0.137 0.000 0.818 9 A HN 0.530 nan 8.150 nan 0.000 0.445 10 D N -1.765 118.685 120.400 0.083 0.000 2.097 10 D HA -0.150 4.491 4.640 0.002 0.000 0.195 10 D C 1.707 178.016 176.300 0.015 0.000 0.989 10 D CA 1.456 55.476 54.000 0.032 0.000 0.827 10 D CB -0.498 40.328 40.800 0.042 0.000 0.966 10 D HN 0.570 nan 8.370 nan 0.000 0.456 11 Y N 1.268 121.565 120.300 -0.005 0.000 2.165 11 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 11 Y C 2.302 178.179 175.900 -0.039 0.000 1.155 11 Y CA 1.308 59.444 58.100 0.059 0.000 1.164 11 Y CB -0.342 38.172 38.460 0.090 0.000 0.978 11 Y HN -0.072 nan 8.280 nan 0.000 0.513 12 L N -0.402 120.887 121.223 0.110 0.000 2.083 12 L HA -0.268 4.074 4.340 0.002 0.000 0.209 12 L C 2.493 179.162 176.870 -0.335 0.000 1.083 12 L CA 1.538 56.338 54.840 -0.067 0.000 0.752 12 L CB -0.498 41.522 42.059 -0.065 0.000 0.899 12 L HN 0.304 nan 8.230 nan 0.000 0.433 13 Q N -1.091 118.554 119.800 -0.259 0.000 2.137 13 Q HA -0.125 4.216 4.340 0.002 0.000 0.198 13 Q C 2.155 177.876 176.000 -0.465 0.000 0.960 13 Q CA 1.725 57.314 55.803 -0.356 0.000 0.847 13 Q CB 0.005 28.650 28.738 -0.155 0.000 0.915 13 Q HN 0.497 nan 8.270 nan 0.000 0.448 14 T N -0.016 114.194 114.554 -0.573 0.000 2.668 14 T HA -0.123 4.228 4.350 0.002 0.000 0.262 14 T C 1.122 175.141 174.700 -1.134 0.000 1.045 14 T CA 1.302 62.866 62.100 -0.894 0.000 1.152 14 T CB -0.228 67.898 68.868 -1.236 0.000 0.864 14 T HN 0.284 nan 8.240 nan 0.000 0.419 15 Y N -0.225 119.685 120.300 -0.651 0.000 2.478 15 Y HA 0.300 4.851 4.550 0.002 0.000 0.261 15 Y C 0.763 176.398 175.900 -0.442 0.000 1.127 15 Y CA -0.628 57.107 58.100 -0.608 0.000 1.288 15 Y CB -0.599 37.460 38.460 -0.669 0.000 1.084 15 Y HN 0.463 nan 8.280 nan 0.000 0.530 16 H N 0.308 119.139 119.070 -0.398 0.000 2.839 16 H HA -0.186 4.371 4.556 0.002 0.000 0.298 16 H C -0.218 175.158 175.328 0.080 0.000 1.224 16 H CA 0.623 56.408 56.048 -0.438 0.000 1.144 16 H CB -1.543 28.095 29.762 -0.208 0.000 1.372 16 H HN 0.434 nan 8.280 nan 0.000 0.408 17 K N -0.694 119.831 120.400 0.208 0.000 2.625 17 K HA 0.494 4.816 4.320 0.002 0.000 0.284 17 K C -1.011 175.730 176.600 0.235 0.000 0.984 17 K CA -1.096 55.342 56.287 0.253 0.000 0.865 17 K CB 1.576 34.222 32.500 0.243 0.000 1.468 17 K HN -0.006 nan 8.250 nan 0.000 0.407 18 L N 1.453 122.730 121.223 0.089 0.000 2.467 18 L HA 0.282 4.623 4.340 0.002 0.000 0.270 18 L C -1.960 174.866 176.870 -0.072 0.000 1.205 18 L CA -1.756 53.043 54.840 -0.069 0.000 0.828 18 L CB 0.144 42.089 42.059 -0.189 0.000 1.101 18 L HN 0.518 nan 8.230 nan 0.000 0.479 19 P HA -0.026 nan 4.420 nan 0.000 0.271 19 P C -0.205 177.044 177.300 -0.084 0.000 1.238 19 P CA -0.184 62.560 63.100 -0.593 0.000 0.794 19 P CB 0.444 31.785 31.700 -0.598 0.000 0.959 20 D N 0.025 120.365 120.400 -0.099 0.000 2.350 20 D HA -0.108 4.533 4.640 0.002 0.000 0.216 20 D C 1.151 177.427 176.300 -0.041 0.000 0.968 20 D CA 0.845 54.828 54.000 -0.028 0.000 0.894 20 D CB -0.469 40.311 40.800 -0.033 0.000 0.909 20 D HN 0.463 nan 8.370 nan 0.000 0.520 21 N N -0.208 118.434 118.700 -0.097 0.000 2.398 21 N HA -0.140 4.601 4.740 0.002 0.000 0.188 21 N C -0.260 175.056 175.510 -0.324 0.000 1.122 21 N CA -0.016 52.907 53.050 -0.211 0.000 0.866 21 N CB -0.168 38.142 38.487 -0.294 0.000 0.970 21 N HN 0.141 nan 8.380 nan 0.000 0.462 22 Y N 1.451 121.705 120.300 -0.075 0.000 2.342 22 Y HA 0.505 5.056 4.550 0.002 0.000 0.334 22 Y C 0.572 176.446 175.900 -0.043 0.000 1.067 22 Y CA -1.071 56.993 58.100 -0.060 0.000 1.128 22 Y CB 1.362 39.799 38.460 -0.038 0.000 1.200 22 Y HN -0.028 nan 8.280 nan 0.000 0.464 23 I N -0.237 120.381 120.570 0.080 0.000 2.647 23 I HA 0.661 4.832 4.170 0.002 0.000 0.295 23 I C -0.083 176.055 176.117 0.035 0.000 1.078 23 I CA -1.037 60.284 61.300 0.034 0.000 1.048 23 I CB 2.136 40.115 38.000 -0.033 0.000 1.239 23 I HN 0.553 nan 8.210 nan 0.000 0.421 24 T N 0.944 115.531 114.554 0.054 0.000 2.766 24 T HA 0.312 4.664 4.350 0.002 0.000 0.295 24 T C 0.831 175.553 174.700 0.037 0.000 1.024 24 T CA -0.482 61.655 62.100 0.061 0.000 1.018 24 T CB 1.121 70.038 68.868 0.081 0.000 1.002 24 T HN 0.777 nan 8.240 nan 0.000 0.532 25 K N 0.453 120.897 120.400 0.074 0.000 2.147 25 K HA -0.089 4.232 4.320 0.002 0.000 0.205 25 K C 2.710 179.437 176.600 0.212 0.000 1.049 25 K CA 1.359 57.745 56.287 0.165 0.000 0.936 25 K CB -0.361 32.302 32.500 0.272 0.000 0.722 25 K HN 0.521 nan 8.250 nan 0.000 0.446 26 S N 1.476 117.261 115.700 0.141 0.000 2.356 26 S HA -0.144 4.328 4.470 0.002 0.000 0.223 26 S C 1.811 176.477 174.600 0.109 0.000 1.032 26 S CA 1.306 59.578 58.200 0.119 0.000 1.005 26 S CB -0.137 63.115 63.200 0.086 0.000 0.867 26 S HN 0.359 nan 8.310 nan 0.000 0.449 27 E N 1.456 121.707 120.200 0.086 0.000 2.051 27 E HA -0.109 4.243 4.350 0.002 0.000 0.192 27 E C 2.368 179.015 176.600 0.079 0.000 0.991 27 E CA 1.063 57.504 56.400 0.067 0.000 0.799 27 E CB -0.287 29.442 29.700 0.048 0.000 0.748 27 E HN 0.500 nan 8.360 nan 0.000 0.449 28 A N 1.336 124.205 122.820 0.082 0.000 1.902 28 A HA -0.264 4.058 4.320 0.002 0.000 0.217 28 A C 2.100 179.846 177.584 0.270 0.000 1.181 28 A CA 1.447 53.544 52.037 0.099 0.000 0.623 28 A CB -0.464 18.477 19.000 -0.100 0.000 0.818 28 A HN 0.175 nan 8.150 nan 0.000 0.443 29 Q N -0.742 119.255 119.800 0.327 0.000 2.061 29 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 29 Q C 2.443 178.527 176.000 0.140 0.000 0.984 29 Q CA 1.543 57.498 55.803 0.252 0.000 0.846 29 Q CB -0.415 28.435 28.738 0.186 0.000 0.902 29 Q HN 0.688 nan 8.270 nan 0.000 0.421 30 A N 0.601 123.487 122.820 0.111 0.000 1.978 30 A HA -0.151 4.170 4.320 0.002 0.000 0.220 30 A C 1.889 179.515 177.584 0.069 0.000 1.170 30 A CA 1.141 53.222 52.037 0.073 0.000 0.636 30 A CB -0.481 18.555 19.000 0.061 0.000 0.810 30 A HN 0.317 nan 8.150 nan 0.000 0.448 31 L N -1.842 119.432 121.223 0.085 0.000 2.591 31 L HA 0.215 4.556 4.340 0.002 0.000 0.228 31 L C 1.602 178.521 176.870 0.083 0.000 1.133 31 L CA 0.611 55.494 54.840 0.071 0.000 0.880 31 L CB 0.134 42.229 42.059 0.061 0.000 1.033 31 L HN 0.594 nan 8.230 nan 0.000 0.450 32 G N -1.779 107.084 108.800 0.105 0.000 2.205 32 G HA2 -0.264 3.697 3.960 0.002 0.000 0.180 32 G HA3 -0.264 3.697 3.960 0.002 0.000 0.180 32 G C -0.264 174.720 174.900 0.140 0.000 1.004 32 G CA -0.594 44.561 45.100 0.092 0.000 0.670 32 G HN 0.197 nan 8.290 nan 0.000 0.496 33 W N 2.266 123.558 121.300 -0.013 0.000 2.381 33 W HA 0.514 5.174 4.660 0.001 0.000 0.321 33 W C 0.060 176.571 176.519 -0.013 0.000 1.407 33 W CA -0.344 56.988 57.345 -0.022 0.000 1.274 33 W CB 0.850 30.293 29.460 -0.028 0.000 1.310 33 W HN 0.263 nan 8.180 nan 0.000 0.551 34 V N 9.337 128.964 119.914 -0.478 0.000 2.275 34 V HA 0.277 4.399 4.120 0.002 0.000 0.272 34 V C 1.138 176.788 176.094 -0.741 0.000 1.028 34 V CA -0.108 61.863 62.300 -0.548 0.000 0.810 34 V CB -0.022 31.663 31.823 -0.229 0.000 1.043 34 V HN 0.842 nan 8.190 nan 0.000 0.453 35 A N 3.446 125.612 122.820 -1.090 0.000 1.927 35 A HA -0.161 4.161 4.320 0.002 0.000 0.220 35 A C 2.250 179.761 177.584 -0.121 0.000 1.185 35 A CA 2.563 54.201 52.037 -0.665 0.000 0.639 35 A CB -0.366 18.293 19.000 -0.569 0.000 0.820 35 A HN 0.677 nan 8.150 nan 0.000 0.451 36 S N -0.847 114.803 115.700 -0.084 0.000 2.507 36 S HA -0.036 4.435 4.470 0.002 0.000 0.235 36 S C 1.575 176.277 174.600 0.171 0.000 0.988 36 S CA 1.299 59.574 58.200 0.124 0.000 0.944 36 S CB -0.073 63.149 63.200 0.037 0.000 0.762 36 S HN 0.637 nan 8.310 nan 0.000 0.526 37 K N 0.246 120.616 120.400 -0.051 0.000 2.358 37 K HA 0.213 4.534 4.320 0.002 0.000 0.197 37 K C 1.077 177.444 176.600 -0.389 0.000 1.025 37 K CA 0.287 56.518 56.287 -0.094 0.000 1.104 37 K CB 0.373 32.829 32.500 -0.074 0.000 0.855 37 K HN 0.307 nan 8.250 nan 0.000 0.531 38 G N 2.997 111.347 108.800 -0.750 0.000 2.283 38 G HA2 -0.333 3.629 3.960 0.002 0.000 0.280 38 G HA3 -0.333 3.629 3.960 0.002 0.000 0.280 38 G C 0.078 174.770 174.900 -0.347 0.000 1.029 38 G CA 0.892 45.313 45.100 -1.131 0.000 0.840 38 G HN 0.705 nan 8.290 nan 0.000 0.505 39 N N -0.949 117.704 118.700 -0.077 0.000 2.235 39 N HA 0.277 5.019 4.740 0.002 0.000 0.209 39 N C 1.871 177.475 175.510 0.156 0.000 1.122 39 N CA -0.292 52.783 53.050 0.041 0.000 0.845 39 N CB 0.203 38.706 38.487 0.027 0.000 1.004 39 N HN 0.376 nan 8.380 nan 0.000 0.499 40 L N 0.666 122.021 121.223 0.220 0.000 2.043 40 L HA -0.181 4.161 4.340 0.002 0.000 0.212 40 L C 2.473 179.391 176.870 0.080 0.000 1.075 40 L CA 1.859 56.745 54.840 0.076 0.000 0.752 40 L CB -0.466 41.424 42.059 -0.281 0.000 0.891 40 L HN 0.447 nan 8.230 nan 0.000 0.432 41 A N -1.012 121.895 122.820 0.145 0.000 2.119 41 A HA -0.179 4.142 4.320 0.002 0.000 0.217 41 A C 1.755 179.361 177.584 0.038 0.000 1.153 41 A CA 1.433 53.521 52.037 0.085 0.000 0.692 41 A CB -0.339 18.686 19.000 0.041 0.000 0.799 41 A HN 0.487 nan 8.150 nan 0.000 0.458 42 D N -0.253 120.173 120.400 0.044 0.000 2.162 42 D HA -0.078 4.564 4.640 0.002 0.000 0.203 42 D C 2.053 178.372 176.300 0.032 0.000 0.967 42 D CA 1.864 55.881 54.000 0.029 0.000 0.840 42 D CB -0.082 40.735 40.800 0.028 0.000 0.972 42 D HN 0.490 nan 8.370 nan 0.000 0.482 43 V N -2.017 117.927 119.914 0.050 0.000 3.471 43 V HA 0.505 4.627 4.120 0.002 0.000 0.258 43 V C 0.889 177.000 176.094 0.029 0.000 1.192 43 V CA 0.528 62.857 62.300 0.047 0.000 1.116 43 V CB 0.188 32.059 31.823 0.080 0.000 0.792 43 V HN 0.066 nan 8.190 nan 0.000 0.459 44 A N 0.975 123.804 122.820 0.015 0.000 3.370 44 A HA 0.730 5.052 4.320 0.002 0.000 0.295 44 A C -2.937 174.636 177.584 -0.019 0.000 1.030 44 A CA -1.174 50.856 52.037 -0.012 0.000 0.883 44 A CB 0.084 19.060 19.000 -0.040 0.000 1.191 44 A HN 0.368 nan 8.150 nan 0.000 0.507 45 P HA 0.286 nan 4.420 nan 0.000 0.265 45 P C 1.246 178.524 177.300 -0.037 0.000 1.193 45 P CA 2.161 65.250 63.100 -0.019 0.000 0.765 45 P CB 0.810 32.498 31.700 -0.020 0.000 0.823 46 G N 1.193 109.967 108.800 -0.044 0.000 2.184 46 G HA2 -0.221 3.741 3.960 0.002 0.000 0.264 46 G HA3 -0.221 3.741 3.960 0.002 0.000 0.264 46 G C 0.141 174.979 174.900 -0.103 0.000 0.975 46 G CA -0.005 45.052 45.100 -0.072 0.000 0.642 46 G HN 0.486 nan 8.290 nan 0.000 0.536 47 K N 0.604 120.949 120.400 -0.092 0.000 2.098 47 K HA 0.768 5.089 4.320 0.002 0.000 0.261 47 K C -0.050 176.438 176.600 -0.186 0.000 0.987 47 K CA -0.305 55.884 56.287 -0.163 0.000 0.916 47 K CB 1.661 34.076 32.500 -0.142 0.000 1.039 47 K HN 0.141 nan 8.250 nan 0.000 0.455 48 S N 1.127 116.614 115.700 -0.356 0.000 2.570 48 S HA 0.493 4.965 4.470 0.002 0.000 0.286 48 S C -0.262 174.160 174.600 -0.297 0.000 1.099 48 S CA -0.823 57.138 58.200 -0.398 0.000 0.913 48 S CB 1.206 64.085 63.200 -0.535 0.000 1.085 48 S HN 0.295 nan 8.310 nan 0.000 0.480 49 I N 2.527 122.925 120.570 -0.288 0.000 2.496 49 I HA 0.577 4.749 4.170 0.002 0.000 0.285 49 I C 0.915 177.128 176.117 0.161 0.000 1.080 49 I CA 0.478 61.683 61.300 -0.158 0.000 1.404 49 I CB 0.026 37.834 38.000 -0.320 0.000 1.403 49 I HN 0.824 nan 8.210 nan 0.000 0.539 50 G N 2.636 111.562 108.800 0.211 0.000 2.442 50 G HA2 0.512 4.474 3.960 0.002 0.000 0.296 50 G HA3 0.512 4.474 3.960 0.002 0.000 0.296 50 G C -0.089 174.906 174.900 0.159 0.000 1.564 50 G CA 0.138 45.360 45.100 0.204 0.000 0.828 50 G HN 0.962 nan 8.290 nan 0.000 0.571 51 G N -0.173 108.728 108.800 0.168 0.000 2.231 51 G HA2 -0.167 3.795 3.960 0.002 0.000 0.206 51 G HA3 -0.167 3.795 3.960 0.002 0.000 0.206 51 G C -0.103 174.872 174.900 0.125 0.000 0.996 51 G CA 0.325 45.538 45.100 0.189 0.000 0.645 51 G HN 0.797 nan 8.290 nan 0.000 0.498 52 D N 1.183 121.649 120.400 0.111 0.000 2.313 52 D HA 0.384 5.025 4.640 0.002 0.000 0.247 52 D C 1.020 177.363 176.300 0.071 0.000 1.094 52 D CA -0.229 53.826 54.000 0.091 0.000 0.925 52 D CB 1.090 41.956 40.800 0.110 0.000 1.188 52 D HN 0.057 nan 8.370 nan 0.000 0.430 53 I N 1.675 122.277 120.570 0.053 0.000 2.648 53 I HA -0.022 4.150 4.170 0.002 0.000 0.284 53 I C 0.233 176.409 176.117 0.098 0.000 1.153 53 I CA 0.170 61.496 61.300 0.044 0.000 1.426 53 I CB -0.323 37.682 38.000 0.009 0.000 1.381 53 I HN 0.218 nan 8.210 nan 0.000 0.571 54 F N 5.267 125.195 119.950 -0.037 0.000 2.444 54 F HA 0.287 4.815 4.527 0.003 0.000 0.342 54 F C 1.237 176.996 175.800 -0.068 0.000 1.121 54 F CA -0.163 57.794 58.000 -0.070 0.000 0.997 54 F CB 1.569 40.529 39.000 -0.068 0.000 1.130 54 F HN 0.477 nan 8.300 nan 0.000 0.454 55 S N 3.133 118.339 115.700 -0.824 0.000 2.406 55 S HA -0.126 4.346 4.470 0.002 0.000 0.228 55 S C 0.660 174.886 174.600 -0.622 0.000 1.020 55 S CA 1.064 58.920 58.200 -0.574 0.000 0.965 55 S CB -0.476 62.447 63.200 -0.461 0.000 0.798 55 S HN 0.814 nan 8.310 nan 0.000 0.488 56 N N 0.397 118.419 118.700 -1.130 0.000 2.740 56 N HA -0.171 4.571 4.740 0.002 0.000 0.248 56 N C 0.504 175.826 175.510 -0.313 0.000 1.062 56 N CA 0.305 53.043 53.050 -0.519 0.000 0.704 56 N CB -1.011 37.297 38.487 -0.298 0.000 0.968 56 N HN 0.265 nan 8.380 nan 0.000 0.547 57 R N 0.270 120.573 120.500 -0.328 0.000 2.152 57 R HA -0.022 4.319 4.340 0.002 0.000 0.232 57 R C 0.950 177.186 176.300 -0.107 0.000 1.117 57 R CA 1.760 57.749 56.100 -0.184 0.000 0.981 57 R CB 0.054 30.253 30.300 -0.168 0.000 0.870 57 R HN 0.546 nan 8.270 nan 0.000 0.451 58 E N -1.242 118.914 120.200 -0.075 0.000 2.444 58 E HA 0.160 4.511 4.350 0.002 0.000 0.191 58 E C 0.502 177.088 176.600 -0.024 0.000 1.041 58 E CA 0.318 56.704 56.400 -0.024 0.000 0.883 58 E CB 0.824 30.539 29.700 0.026 0.000 1.024 58 E HN 0.423 nan 8.360 nan 0.000 0.470 59 G N 2.253 111.017 108.800 -0.060 0.000 2.203 59 G HA2 -0.387 3.574 3.960 0.002 0.000 0.263 59 G HA3 -0.387 3.574 3.960 0.002 0.000 0.263 59 G C 0.862 175.715 174.900 -0.078 0.000 1.012 59 G CA 0.936 45.996 45.100 -0.067 0.000 0.749 59 G HN 0.285 nan 8.290 nan 0.000 0.512 60 K N -1.085 119.268 120.400 -0.077 0.000 2.155 60 K HA 0.179 4.501 4.320 0.002 0.000 0.203 60 K C 1.253 177.685 176.600 -0.280 0.000 1.052 60 K CA 0.544 56.800 56.287 -0.052 0.000 0.948 60 K CB 0.036 32.641 32.500 0.175 0.000 0.728 60 K HN 0.482 nan 8.250 nan 0.000 0.448 61 L N 2.098 122.980 121.223 -0.568 0.000 2.343 61 L HA 0.280 4.621 4.340 0.002 0.000 0.275 61 L C -2.281 174.358 176.870 -0.385 0.000 1.056 61 L CA -2.599 51.713 54.840 -0.879 0.000 0.804 61 L CB 0.582 41.569 42.059 -1.785 0.000 1.203 61 L HN -0.126 nan 8.230 nan 0.000 0.440 62 P HA 0.075 nan 4.420 nan 0.000 0.264 62 P C -0.277 177.148 177.300 0.208 0.000 1.193 62 P CA -0.069 63.066 63.100 0.059 0.000 0.763 62 P CB 0.553 32.338 31.700 0.141 0.000 0.810 63 G N 2.280 111.152 108.800 0.120 0.000 2.400 63 G HA2 0.618 4.580 3.960 0.002 0.000 0.333 63 G HA3 0.618 4.580 3.960 0.002 0.000 0.333 63 G C -1.129 173.808 174.900 0.061 0.000 1.143 63 G CA -0.456 44.717 45.100 0.122 0.000 0.914 63 G HN 0.568 nan 8.290 nan 0.000 0.480 64 K N 0.461 120.878 120.400 0.028 0.000 2.546 64 K HA 0.380 4.702 4.320 0.002 0.000 0.264 64 K C -0.096 176.483 176.600 -0.034 0.000 0.937 64 K CA -0.568 55.713 56.287 -0.011 0.000 0.833 64 K CB 1.775 34.257 32.500 -0.029 0.000 1.378 64 K HN 0.681 nan 8.250 nan 0.000 0.432 65 S N 1.081 116.762 115.700 -0.032 0.000 2.544 65 S HA 0.313 4.784 4.470 0.002 0.000 0.290 65 S C 1.052 175.616 174.600 -0.060 0.000 1.276 65 S CA 0.674 58.851 58.200 -0.039 0.000 1.075 65 S CB 0.291 63.473 63.200 -0.030 0.000 0.849 65 S HN 1.217 nan 8.310 nan 0.000 0.494 66 G N 2.124 110.882 108.800 -0.069 0.000 2.179 66 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 66 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 66 G C 0.049 174.866 174.900 -0.139 0.000 0.977 66 G CA 0.221 45.267 45.100 -0.090 0.000 0.641 66 G HN 0.975 nan 8.290 nan 0.000 0.533 67 R N 1.368 121.774 120.500 -0.156 0.000 2.229 67 R HA 0.548 4.889 4.340 0.002 0.000 0.328 67 R C 0.415 176.559 176.300 -0.260 0.000 1.009 67 R CA 0.406 56.347 56.100 -0.265 0.000 0.864 67 R CB 0.517 30.642 30.300 -0.292 0.000 1.085 67 R HN 0.323 nan 8.270 nan 0.000 0.453 68 T N 0.736 115.092 114.554 -0.330 0.000 2.895 68 T HA 0.460 4.811 4.350 0.002 0.000 0.283 68 T C -0.692 173.767 174.700 -0.402 0.000 1.014 68 T CA -0.715 61.235 62.100 -0.249 0.000 1.037 68 T CB 0.956 69.719 68.868 -0.176 0.000 1.006 68 T HN 0.526 nan 8.240 nan 0.000 0.468 69 W N 1.228 122.433 121.300 -0.158 0.000 2.606 69 W HA 0.698 5.359 4.660 0.002 0.000 0.332 69 W C 0.625 177.016 176.519 -0.214 0.000 1.052 69 W CA -0.962 56.277 57.345 -0.177 0.000 1.223 69 W CB 1.757 31.192 29.460 -0.041 0.000 1.383 69 W HN 0.569 nan 8.180 nan 0.000 0.524 70 R N 1.309 121.672 120.500 -0.228 0.000 2.888 70 R HA 0.534 4.875 4.340 0.002 0.000 0.266 70 R C -0.665 175.456 176.300 -0.298 0.000 1.020 70 R CA -1.106 54.778 56.100 -0.360 0.000 0.963 70 R CB 2.423 32.311 30.300 -0.686 0.000 1.197 70 R HN 0.615 nan 8.270 nan 0.000 0.481 71 E N 0.224 120.405 120.200 -0.033 0.000 2.359 71 E HA 0.811 5.163 4.350 0.002 0.000 0.266 71 E C -1.632 175.099 176.600 0.219 0.000 0.920 71 E CA -1.265 55.217 56.400 0.137 0.000 0.788 71 E CB 2.184 32.002 29.700 0.196 0.000 1.279 71 E HN 0.544 nan 8.360 nan 0.000 0.438 72 A N 1.556 124.506 122.820 0.217 0.000 2.520 72 A HA 0.476 4.797 4.320 0.002 0.000 0.298 72 A C -1.577 176.095 177.584 0.147 0.000 1.051 72 A CA -0.952 51.155 52.037 0.116 0.000 0.690 72 A CB 1.409 20.305 19.000 -0.174 0.000 1.281 72 A HN 0.623 nan 8.150 nan 0.000 0.402 73 D N 1.117 121.639 120.400 0.202 0.000 2.382 73 D HA 0.477 5.118 4.640 0.002 0.000 0.245 73 D C -0.033 176.353 176.300 0.143 0.000 1.120 73 D CA 0.554 54.634 54.000 0.132 0.000 0.890 73 D CB 0.656 41.491 40.800 0.059 0.000 1.201 73 D HN 0.287 nan 8.370 nan 0.000 0.433 74 I N 2.293 122.846 120.570 -0.029 0.000 2.569 74 I HA 0.196 4.367 4.170 0.002 0.000 0.296 74 I C 0.364 176.369 176.117 -0.187 0.000 1.028 74 I CA -0.615 60.560 61.300 -0.207 0.000 1.082 74 I CB 1.602 39.182 38.000 -0.701 0.000 1.264 74 I HN 0.359 nan 8.210 nan 0.000 0.429 75 N N 2.469 121.068 118.700 -0.168 0.000 2.753 75 N HA -0.296 4.446 4.740 0.002 0.000 0.251 75 N C -0.348 175.136 175.510 -0.044 0.000 1.097 75 N CA 0.776 53.757 53.050 -0.114 0.000 0.786 75 N CB -1.820 36.591 38.487 -0.127 0.000 1.137 75 N HN 0.656 nan 8.380 nan 0.000 0.566 76 Y N 0.871 121.104 120.300 -0.113 0.000 2.442 76 Y HA 0.253 4.805 4.550 0.003 0.000 0.330 76 Y C 1.582 177.422 175.900 -0.100 0.000 1.129 76 Y CA 1.023 59.067 58.100 -0.094 0.000 1.365 76 Y CB 0.767 39.165 38.460 -0.103 0.000 1.233 76 Y HN 0.035 nan 8.280 nan 0.000 0.529 77 T N 2.538 116.565 114.554 -0.879 0.000 3.182 77 T HA 0.185 4.537 4.350 0.002 0.000 0.244 77 T C -0.508 173.633 174.700 -0.932 0.000 0.981 77 T CA 0.620 62.319 62.100 -0.668 0.000 1.182 77 T CB -0.050 68.608 68.868 -0.351 0.000 1.043 77 T HN 0.635 nan 8.240 nan 0.000 0.424 78 S N -0.809 114.326 115.700 -0.941 0.000 2.588 78 S HA 0.692 5.164 4.470 0.002 0.000 0.269 78 S C 0.018 174.484 174.600 -0.224 0.000 1.157 78 S CA -0.016 57.876 58.200 -0.514 0.000 0.824 78 S CB 1.482 64.555 63.200 -0.210 0.000 1.126 78 S HN 1.133 nan 8.310 nan 0.000 0.464 79 G N 0.493 109.316 108.800 0.039 0.000 2.568 79 G HA2 -0.009 3.952 3.960 0.002 0.000 0.222 79 G HA3 -0.009 3.952 3.960 0.002 0.000 0.222 79 G C -0.637 174.381 174.900 0.196 0.000 1.321 79 G CA -0.436 44.717 45.100 0.089 0.000 0.893 79 G HN 1.093 nan 8.290 nan 0.000 0.569 80 F N 1.704 121.804 119.950 0.251 0.000 2.545 80 F HA 0.422 4.950 4.527 0.002 0.000 0.348 80 F C 1.895 177.888 175.800 0.322 0.000 1.163 80 F CA 0.311 58.470 58.000 0.266 0.000 1.331 80 F CB 0.434 39.546 39.000 0.187 0.000 1.138 80 F HN 0.452 nan 8.300 nan 0.000 0.602 81 R N 2.123 122.880 120.500 0.429 0.000 2.679 81 R HA 0.070 4.411 4.340 0.002 0.000 0.268 81 R C 0.422 176.890 176.300 0.280 0.000 1.044 81 R CA -0.171 56.095 56.100 0.277 0.000 1.105 81 R CB 0.106 30.504 30.300 0.164 0.000 0.989 81 R HN 0.800 nan 8.270 nan 0.000 0.447 82 N N -0.639 118.174 118.700 0.189 0.000 2.452 82 N HA 0.041 4.783 4.740 0.002 0.000 0.296 82 N C 0.216 175.622 175.510 -0.173 0.000 1.304 82 N CA -0.456 52.640 53.050 0.078 0.000 0.956 82 N CB 0.436 38.967 38.487 0.073 0.000 1.106 82 N HN 0.493 nan 8.380 nan 0.000 0.555 83 S N -2.052 113.477 115.700 -0.285 0.000 2.540 83 S HA 0.119 4.590 4.470 0.002 0.000 0.218 83 S C -0.616 173.748 174.600 -0.394 0.000 0.977 83 S CA -0.442 57.373 58.200 -0.641 0.000 0.918 83 S CB -0.189 62.821 63.200 -0.317 0.000 0.806 83 S HN 0.423 nan 8.310 nan 0.000 0.496 84 D N 2.883 123.171 120.400 -0.186 0.000 2.280 84 D HA 0.454 5.095 4.640 0.002 0.000 0.243 84 D C 0.044 176.313 176.300 -0.051 0.000 1.129 84 D CA -0.042 53.940 54.000 -0.030 0.000 0.848 84 D CB 0.804 41.607 40.800 0.005 0.000 1.107 84 D HN 0.191 nan 8.370 nan 0.000 0.471 85 R N 1.808 122.337 120.500 0.050 0.000 2.673 85 R HA 0.520 4.861 4.340 0.002 0.000 0.281 85 R C -0.583 175.896 176.300 0.298 0.000 0.991 85 R CA -0.866 55.285 56.100 0.085 0.000 0.896 85 R CB 2.322 32.596 30.300 -0.042 0.000 1.201 85 R HN 0.427 nan 8.270 nan 0.000 0.457 86 I N 2.654 123.395 120.570 0.286 0.000 2.392 86 I HA 0.317 4.488 4.170 0.002 0.000 0.295 86 I C -0.868 175.459 176.117 0.349 0.000 0.985 86 I CA -0.842 60.681 61.300 0.372 0.000 1.221 86 I CB 0.895 39.101 38.000 0.343 0.000 1.366 86 I HN 0.251 nan 8.210 nan 0.000 0.467 87 L N 8.497 129.940 121.223 0.366 0.000 2.333 87 L HA 0.448 4.789 4.340 0.002 0.000 0.280 87 L C -1.172 176.055 176.870 0.594 0.000 1.004 87 L CA -0.682 54.347 54.840 0.315 0.000 0.820 87 L CB 1.250 43.301 42.059 -0.013 0.000 1.247 87 L HN 0.587 nan 8.230 nan 0.000 0.416 88 Y N 0.492 121.059 120.300 0.445 0.000 2.421 88 Y HA 0.663 5.214 4.550 0.002 0.000 0.339 88 Y C -0.021 175.859 175.900 -0.033 0.000 0.996 88 Y CA -1.268 57.011 58.100 0.297 0.000 1.046 88 Y CB 1.204 39.818 38.460 0.257 0.000 1.226 88 Y HN 0.561 nan 8.280 nan 0.000 0.445 89 S N 0.819 116.233 115.700 -0.478 0.000 2.672 89 S HA 0.278 4.750 4.470 0.002 0.000 0.276 89 S C 0.982 175.049 174.600 -0.888 0.000 1.207 89 S CA -0.141 57.433 58.200 -1.044 0.000 1.002 89 S CB 1.266 63.549 63.200 -1.529 0.000 0.998 89 S HN 1.104 nan 8.310 nan 0.000 0.542 90 S N -0.110 115.070 115.700 -0.866 0.000 2.469 90 S HA -0.122 4.349 4.470 0.002 0.000 0.238 90 S C 0.684 174.640 174.600 -1.073 0.000 0.998 90 S CA 0.916 58.575 58.200 -0.902 0.000 0.957 90 S CB -0.764 62.113 63.200 -0.538 0.000 0.764 90 S HN 0.886 nan 8.310 nan 0.000 0.514 91 D N -1.077 118.828 120.400 -0.825 0.000 2.424 91 D HA 0.086 4.728 4.640 0.002 0.000 0.220 91 D C -0.248 175.877 176.300 -0.291 0.000 1.150 91 D CA -0.758 52.919 54.000 -0.540 0.000 0.831 91 D CB -1.362 39.273 40.800 -0.275 0.000 0.981 91 D HN 0.621 nan 8.370 nan 0.000 0.500 92 W N -0.391 120.838 121.300 -0.118 0.000 4.034 92 W HA -0.223 4.439 4.660 0.003 0.000 0.345 92 W C -0.700 175.830 176.519 0.018 0.000 1.308 92 W CA -0.728 56.598 57.345 -0.032 0.000 0.740 92 W CB -1.995 27.437 29.460 -0.046 0.000 2.404 92 W HN -0.001 nan 8.180 nan 0.000 1.353 93 L N 1.647 122.945 121.223 0.125 0.000 2.410 93 L HA 0.263 4.604 4.340 0.002 0.000 0.273 93 L C 0.829 177.936 176.870 0.395 0.000 1.152 93 L CA -0.075 54.911 54.840 0.243 0.000 0.855 93 L CB 0.045 42.299 42.059 0.324 0.000 1.129 93 L HN -0.045 nan 8.230 nan 0.000 0.463 94 I N 4.171 124.966 120.570 0.375 0.000 2.436 94 I HA 0.312 4.484 4.170 0.002 0.000 0.289 94 I C -0.632 175.659 176.117 0.290 0.000 1.010 94 I CA -0.594 60.952 61.300 0.411 0.000 1.098 94 I CB 1.368 39.538 38.000 0.283 0.000 1.266 94 I HN 0.404 nan 8.210 nan 0.000 0.434 95 Y N 4.544 125.010 120.300 0.277 0.000 2.562 95 Y HA 0.534 5.085 4.550 0.003 0.000 0.343 95 Y C 0.240 176.249 175.900 0.182 0.000 1.025 95 Y CA -0.890 57.311 58.100 0.169 0.000 1.082 95 Y CB 2.086 40.573 38.460 0.045 0.000 1.264 95 Y HN 0.475 nan 8.280 nan 0.000 0.478 96 K N -0.466 120.082 120.400 0.248 0.000 2.328 96 K HA 0.833 5.154 4.320 0.002 0.000 0.246 96 K C -1.226 175.450 176.600 0.126 0.000 0.955 96 K CA -0.810 55.552 56.287 0.125 0.000 0.817 96 K CB 2.384 34.666 32.500 -0.362 0.000 1.208 96 K HN 0.568 nan 8.250 nan 0.000 0.432 97 T N -0.097 114.495 114.554 0.064 0.000 2.909 97 T HA 0.347 4.699 4.350 0.002 0.000 0.299 97 T C -0.195 174.458 174.700 -0.078 0.000 1.073 97 T CA -0.397 61.618 62.100 -0.142 0.000 0.999 97 T CB 1.539 70.163 68.868 -0.406 0.000 1.098 97 T HN 0.805 nan 8.240 nan 0.000 0.477 98 T N -0.444 114.035 114.554 -0.125 0.000 3.091 98 T HA 0.267 4.618 4.350 0.002 0.000 0.277 98 T C 0.029 174.665 174.700 -0.105 0.000 0.996 98 T CA -0.032 62.035 62.100 -0.054 0.000 0.897 98 T CB -0.092 68.769 68.868 -0.012 0.000 1.109 98 T HN 0.628 nan 8.240 nan 0.000 0.534 99 D N -0.305 119.996 120.400 -0.165 0.000 2.819 99 D HA 0.153 4.794 4.640 0.002 0.000 0.326 99 D C -0.114 176.155 176.300 -0.052 0.000 1.408 99 D CA -0.740 53.204 54.000 -0.094 0.000 0.811 99 D CB -1.285 39.468 40.800 -0.079 0.000 1.148 99 D HN 0.444 nan 8.370 nan 0.000 0.457 100 H N -0.053 118.868 119.070 -0.247 0.000 2.819 100 H HA -0.243 4.315 4.556 0.002 0.000 0.323 100 H C -0.517 174.701 175.328 -0.184 0.000 1.243 100 H CA 0.720 56.590 56.048 -0.298 0.000 1.163 100 H CB -1.994 27.729 29.762 -0.065 0.000 1.493 100 H HN 0.310 nan 8.280 nan 0.000 0.434 101 Y N -3.221 117.039 120.300 -0.067 0.000 4.177 101 Y HA -0.409 4.143 4.550 0.003 0.000 0.227 101 Y C 1.670 177.397 175.900 -0.288 0.000 1.154 101 Y CA 1.122 59.093 58.100 -0.214 0.000 1.887 101 Y CB -1.949 36.650 38.460 0.232 0.000 1.594 101 Y HN 0.616 nan 8.280 nan 0.000 0.668 102 Q N 0.074 119.765 119.800 -0.181 0.000 2.123 102 Q HA 0.008 4.350 4.340 0.002 0.000 0.196 102 Q C 1.175 177.045 176.000 -0.218 0.000 0.958 102 Q CA 1.581 57.319 55.803 -0.108 0.000 0.841 102 Q CB 0.369 29.080 28.738 -0.044 0.000 0.915 102 Q HN 0.612 nan 8.270 nan 0.000 0.455 103 T N -2.213 112.112 114.554 -0.381 0.000 2.916 103 T HA 0.654 5.005 4.350 0.002 0.000 0.292 103 T C -0.761 173.567 174.700 -0.620 0.000 1.064 103 T CA -0.783 61.125 62.100 -0.321 0.000 1.011 103 T CB 1.360 70.152 68.868 -0.127 0.000 1.152 103 T HN -0.046 nan 8.240 nan 0.000 0.510 104 F N -0.269 119.695 119.950 0.023 0.000 2.576 104 F HA 0.649 5.178 4.527 0.002 0.000 0.313 104 F C 0.192 176.062 175.800 0.116 0.000 1.078 104 F CA -0.797 57.239 58.000 0.060 0.000 0.921 104 F CB 2.945 41.971 39.000 0.045 0.000 1.232 104 F HN 0.609 nan 8.300 nan 0.000 0.459 105 T N 1.648 116.373 114.554 0.284 0.000 2.841 105 T HA 0.251 4.602 4.350 0.002 0.000 0.285 105 T C -0.706 173.948 174.700 -0.078 0.000 0.991 105 T CA -0.938 61.222 62.100 0.100 0.000 0.966 105 T CB 1.537 70.384 68.868 -0.036 0.000 0.962 105 T HN 0.468 nan 8.240 nan 0.000 0.438 106 K N 3.177 123.363 120.400 -0.356 0.000 2.412 106 K HA 0.246 4.568 4.320 0.002 0.000 0.281 106 K C 0.786 177.176 176.600 -0.351 0.000 1.027 106 K CA -0.059 55.732 56.287 -0.826 0.000 0.989 106 K CB 0.185 32.239 32.500 -0.743 0.000 0.935 106 K HN 0.725 nan 8.250 nan 0.000 0.475 107 I N 0.394 120.805 120.570 -0.264 0.000 4.403 107 I HA 0.278 4.449 4.170 0.002 0.000 0.331 107 I C 0.119 176.202 176.117 -0.056 0.000 1.327 107 I CA -0.643 60.587 61.300 -0.116 0.000 1.175 107 I CB 0.410 38.368 38.000 -0.071 0.000 1.165 107 I HN 0.305 nan 8.210 nan 0.000 0.413 108 R N 0.000 120.470 120.500 -0.050 0.000 2.786 108 R HA 0.000 4.341 4.340 0.002 0.000 0.208 108 R CA 0.000 56.107 56.100 0.011 0.000 0.921 108 R CB 0.000 30.341 30.300 0.069 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535