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 2w9p_1_G DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.941 174.900 0.069 0.000 0.946 4 G CA 0.000 45.127 45.100 0.045 0.000 0.502 5 I N 1.351 121.968 120.570 0.078 0.000 2.310 5 I HA 0.358 4.528 4.170 0.000 0.000 0.287 5 I C 0.364 176.533 176.117 0.086 0.000 1.073 5 I CA -0.472 60.898 61.300 0.117 0.000 1.216 5 I CB 1.155 39.222 38.000 0.112 0.000 1.415 5 I HN 0.183 nan 8.210 nan 0.000 0.480 6 V N 5.303 125.272 119.914 0.091 0.000 2.614 6 V HA 0.137 4.257 4.120 0.000 0.000 0.291 6 V C 0.492 176.634 176.094 0.079 0.000 1.049 6 V CA -0.504 61.841 62.300 0.074 0.000 1.038 6 V CB 1.204 33.072 31.823 0.074 0.000 0.980 6 V HN 0.684 nan 8.190 nan 0.000 0.481 7 N N 3.543 122.274 118.700 0.051 0.000 2.419 7 N HA 0.317 5.057 4.740 0.000 0.000 0.264 7 N C -0.801 174.720 175.510 0.019 0.000 1.031 7 N CA -0.227 52.843 53.050 0.034 0.000 0.951 7 N CB 1.340 39.838 38.487 0.018 0.000 1.101 7 N HN 0.437 nan 8.380 nan 0.000 0.488 8 V N 6.750 126.654 119.914 -0.017 0.000 2.406 8 V HA 0.263 4.383 4.120 0.000 0.000 0.272 8 V C -1.426 174.610 176.094 -0.096 0.000 1.043 8 V CA -1.204 61.057 62.300 -0.063 0.000 0.915 8 V CB 1.524 33.227 31.823 -0.200 0.000 0.988 8 V HN 0.784 nan 8.190 nan 0.000 0.466 9 P HA 0.044 nan 4.420 nan 0.000 0.227 9 P C 0.213 177.510 177.300 -0.005 0.000 1.161 9 P CA 0.700 63.794 63.100 -0.010 0.000 0.788 9 P CB 0.236 31.947 31.700 0.019 0.000 0.822 10 N N -0.181 118.522 118.700 0.006 0.000 3.012 10 N HA 0.180 4.920 4.740 0.000 0.000 0.270 10 N C -2.258 173.282 175.510 0.050 0.000 1.469 10 N CA -1.206 51.879 53.050 0.059 0.000 0.928 10 N CB 0.990 39.551 38.487 0.124 0.000 1.219 10 N HN 0.127 nan 8.380 nan 0.000 0.492 11 P HA -0.050 nan 4.420 nan 0.000 0.222 11 P C 0.208 177.526 177.300 0.029 0.000 1.147 11 P CA 1.212 64.222 63.100 -0.149 0.000 0.790 11 P CB 0.243 31.900 31.700 -0.073 0.000 0.780 12 N N -1.241 117.559 118.700 0.166 0.000 2.321 12 N HA 0.075 4.815 4.740 0.000 0.000 0.242 12 N C -0.290 175.380 175.510 0.267 0.000 1.141 12 N CA -0.251 52.949 53.050 0.250 0.000 0.864 12 N CB -0.534 38.083 38.487 0.216 0.000 1.100 12 N HN 0.003 nan 8.380 nan 0.000 0.510 13 N N 0.056 118.993 118.700 0.395 0.000 2.416 13 N HA -0.051 4.689 4.740 0.000 0.000 0.246 13 N C 1.504 177.029 175.510 0.024 0.000 1.260 13 N CA 0.325 53.486 53.050 0.186 0.000 0.897 13 N CB 0.504 39.047 38.487 0.093 0.000 1.110 13 N HN 0.253 nan 8.380 nan 0.000 0.439 14 T N -0.391 114.131 114.554 -0.054 0.000 2.760 14 T HA -0.319 4.031 4.350 0.000 0.000 0.269 14 T C 1.437 176.016 174.700 -0.202 0.000 1.047 14 T CA 1.843 63.886 62.100 -0.095 0.000 1.139 14 T CB -0.210 68.611 68.868 -0.078 0.000 0.855 14 T HN 0.730 nan 8.240 nan 0.000 0.471 15 K N 0.854 121.013 120.400 -0.402 0.000 2.103 15 K HA 0.065 4.385 4.320 0.000 0.000 0.204 15 K C 1.957 178.286 176.600 -0.453 0.000 1.052 15 K CA 1.112 57.114 56.287 -0.476 0.000 0.945 15 K CB -0.725 31.394 32.500 -0.635 0.000 0.722 15 K HN 0.443 nan 8.250 nan 0.000 0.443 16 F N 2.125 121.958 119.950 -0.194 0.000 2.146 16 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 16 F C 2.721 178.387 175.800 -0.224 0.000 1.096 16 F CA 0.883 58.740 58.000 -0.239 0.000 1.275 16 F CB -0.324 38.570 39.000 -0.177 0.000 1.008 16 F HN 0.005 nan 8.300 nan 0.000 0.480 17 Q N 0.370 120.153 119.800 -0.028 0.000 2.079 17 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 17 Q C 1.951 177.765 176.000 -0.311 0.000 0.974 17 Q CA 1.562 57.200 55.803 -0.275 0.000 0.840 17 Q CB -0.312 28.346 28.738 -0.132 0.000 0.898 17 Q HN 0.457 nan 8.270 nan 0.000 0.430 18 E N 0.157 120.248 120.200 -0.181 0.000 2.268 18 E HA -0.144 4.206 4.350 0.000 0.000 0.195 18 E C 1.608 178.155 176.600 -0.089 0.000 0.995 18 E CA 0.367 56.687 56.400 -0.134 0.000 0.836 18 E CB 0.168 29.799 29.700 -0.115 0.000 0.763 18 E HN 0.094 nan 8.360 nan 0.000 0.491 19 L N 0.060 121.224 121.223 -0.097 0.000 2.044 19 L HA -0.025 4.315 4.340 0.000 0.000 0.205 19 L C 2.135 179.025 176.870 0.032 0.000 1.075 19 L CA 1.786 56.622 54.840 -0.006 0.000 0.747 19 L CB -1.076 40.962 42.059 -0.036 0.000 0.903 19 L HN 0.107 nan 8.230 nan 0.000 0.435 20 A N -0.760 122.000 122.820 -0.101 0.000 1.908 20 A HA -0.275 4.045 4.320 0.000 0.000 0.218 20 A C 2.501 179.994 177.584 -0.151 0.000 1.181 20 A CA 1.912 53.873 52.037 -0.127 0.000 0.627 20 A CB -0.565 18.211 19.000 -0.373 0.000 0.818 20 A HN 0.367 nan 8.150 nan 0.000 0.445 21 R N -1.644 118.711 120.500 -0.240 0.000 2.094 21 R HA -0.200 4.140 4.340 0.000 0.000 0.239 21 R C 1.967 178.236 176.300 -0.053 0.000 1.137 21 R CA 2.124 58.138 56.100 -0.143 0.000 0.943 21 R CB -0.556 29.666 30.300 -0.131 0.000 0.850 21 R HN 0.524 nan 8.270 nan 0.000 0.433 22 F N 0.894 120.763 119.950 -0.134 0.000 2.095 22 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 22 F C 2.078 177.793 175.800 -0.141 0.000 1.104 22 F CA 1.594 59.530 58.000 -0.107 0.000 1.232 22 F CB -0.733 38.223 39.000 -0.073 0.000 0.987 22 F HN 0.140 nan 8.300 nan 0.000 0.475 23 A N 0.801 123.493 122.820 -0.212 0.000 1.892 23 A HA -0.204 4.116 4.320 0.000 0.000 0.218 23 A C 2.372 179.479 177.584 -0.794 0.000 1.188 23 A CA 2.186 53.956 52.037 -0.445 0.000 0.631 23 A CB -1.317 17.593 19.000 -0.149 0.000 0.822 23 A HN 0.529 nan 8.150 nan 0.000 0.447 24 I N -0.654 119.575 120.570 -0.568 0.000 2.179 24 I HA -0.316 3.854 4.170 0.000 0.000 0.242 24 I C 2.823 178.727 176.117 -0.356 0.000 1.088 24 I CA 1.603 62.614 61.300 -0.482 0.000 1.357 24 I CB -0.418 37.473 38.000 -0.182 0.000 1.051 24 I HN 0.461 nan 8.210 nan 0.000 0.409 25 Q N -0.038 119.582 119.800 -0.301 0.000 2.124 25 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 25 Q C 1.867 177.670 176.000 -0.328 0.000 0.977 25 Q CA 1.566 57.221 55.803 -0.247 0.000 0.850 25 Q CB -0.176 28.459 28.738 -0.172 0.000 0.901 25 Q HN 0.507 nan 8.270 nan 0.000 0.429 26 D N -0.271 119.832 120.400 -0.496 0.000 2.103 26 D HA -0.157 4.483 4.640 0.000 0.000 0.199 26 D C 1.752 177.879 176.300 -0.288 0.000 0.978 26 D CA 0.841 54.581 54.000 -0.433 0.000 0.829 26 D CB 0.046 40.483 40.800 -0.605 0.000 0.981 26 D HN 0.187 nan 8.370 nan 0.000 0.464 27 Y N 2.359 122.375 120.300 -0.473 0.000 2.089 27 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 27 Y C 2.079 177.835 175.900 -0.240 0.000 1.139 27 Y CA 1.839 59.741 58.100 -0.330 0.000 1.123 27 Y CB -0.854 37.337 38.460 -0.449 0.000 0.980 27 Y HN -0.024 nan 8.280 nan 0.000 0.493 28 N N 0.389 118.812 118.700 -0.461 0.000 2.069 28 N HA -0.249 4.491 4.740 0.000 0.000 0.196 28 N C 1.513 176.754 175.510 -0.449 0.000 1.024 28 N CA 2.135 54.882 53.050 -0.505 0.000 0.869 28 N CB -0.288 38.011 38.487 -0.314 0.000 1.035 28 N HN 0.462 nan 8.380 nan 0.000 0.434 29 K N 0.346 120.565 120.400 -0.301 0.000 2.487 29 K HA 0.044 4.364 4.320 0.000 0.000 0.192 29 K C 1.723 178.215 176.600 -0.181 0.000 1.027 29 K CA 0.232 56.396 56.287 -0.205 0.000 1.054 29 K CB 0.358 32.772 32.500 -0.142 0.000 0.824 29 K HN 0.019 nan 8.250 nan 0.000 0.510 30 K N 0.572 120.843 120.400 -0.214 0.000 2.225 30 K HA 0.055 4.375 4.320 0.000 0.000 0.204 30 K C 1.201 177.693 176.600 -0.180 0.000 1.047 30 K CA 0.836 57.036 56.287 -0.145 0.000 0.970 30 K CB 0.549 33.003 32.500 -0.078 0.000 0.939 30 K HN -0.060 nan 8.250 nan 0.000 0.472 31 Q N 1.889 121.506 119.800 -0.305 0.000 2.291 31 Q HA -0.002 4.338 4.340 0.000 0.000 0.211 31 Q C -0.287 175.512 176.000 -0.335 0.000 0.925 31 Q CA -0.070 55.550 55.803 -0.306 0.000 0.949 31 Q CB -0.778 27.724 28.738 -0.393 0.000 1.015 31 Q HN 0.223 nan 8.270 nan 0.000 0.477 32 N N 1.010 119.523 118.700 -0.312 0.000 2.712 32 N HA -0.230 4.510 4.740 0.000 0.000 0.263 32 N C -1.156 174.124 175.510 -0.383 0.000 0.954 32 N CA 0.835 53.706 53.050 -0.298 0.000 0.812 32 N CB -0.581 37.829 38.487 -0.129 0.000 0.912 32 N HN 0.373 nan 8.380 nan 0.000 0.551 33 A N 0.627 123.112 122.820 -0.559 0.000 2.306 33 A HA 0.630 4.950 4.320 0.000 0.000 0.330 33 A C -0.593 176.582 177.584 -0.682 0.000 1.146 33 A CA -0.492 51.267 52.037 -0.463 0.000 0.827 33 A CB 0.744 19.493 19.000 -0.419 0.000 1.178 33 A HN 0.592 nan 8.150 nan 0.000 0.490 34 H N 0.674 119.724 119.070 -0.034 0.000 2.675 34 H HA 0.484 5.040 4.556 0.000 0.000 0.258 34 H C -0.710 174.635 175.328 0.028 0.000 1.271 34 H CA -0.098 55.941 56.048 -0.014 0.000 1.462 34 H CB 1.061 30.815 29.762 -0.014 0.000 1.467 34 H HN 0.616 nan 8.280 nan 0.000 0.501 35 L N 1.444 122.724 121.223 0.094 0.000 2.313 35 L HA 0.626 4.966 4.340 0.000 0.000 0.268 35 L C -0.864 176.068 176.870 0.103 0.000 1.010 35 L CA -0.634 54.275 54.840 0.114 0.000 0.814 35 L CB 2.052 44.194 42.059 0.138 0.000 1.304 35 L HN 0.536 nan 8.230 nan 0.000 0.441 36 E N 1.725 121.996 120.200 0.118 0.000 2.354 36 E HA 0.181 4.531 4.350 0.000 0.000 0.283 36 E C -1.720 174.982 176.600 0.171 0.000 0.938 36 E CA -0.732 55.748 56.400 0.133 0.000 0.777 36 E CB 1.643 31.408 29.700 0.109 0.000 1.222 36 E HN 0.504 nan 8.360 nan 0.000 0.423 37 F N 4.195 124.173 119.950 0.046 0.000 2.602 37 F HA 0.075 4.602 4.527 -0.000 0.000 0.367 37 F C 0.027 175.863 175.800 0.059 0.000 1.126 37 F CA 0.501 58.536 58.000 0.059 0.000 1.321 37 F CB 0.724 39.755 39.000 0.053 0.000 1.094 37 F HN 0.275 nan 8.300 nan 0.000 0.594 38 V N 2.799 122.249 119.914 -0.774 0.000 3.240 38 V HA 0.206 4.326 4.120 0.000 0.000 0.218 38 V C -0.039 175.232 176.094 -1.371 0.000 1.190 38 V CA 0.119 61.967 62.300 -0.753 0.000 1.280 38 V CB 0.068 31.696 31.823 -0.325 0.000 1.244 38 V HN 0.778 nan 8.190 nan 0.000 0.512 39 E N 0.249 119.827 120.200 -1.037 0.000 2.393 39 E HA 0.331 4.681 4.350 0.000 0.000 0.273 39 E C -1.539 175.039 176.600 -0.037 0.000 0.918 39 E CA -0.722 55.361 56.400 -0.530 0.000 0.773 39 E CB 2.039 31.630 29.700 -0.182 0.000 1.275 39 E HN 0.259 nan 8.360 nan 0.000 0.451 40 N N 3.978 122.854 118.700 0.293 0.000 2.609 40 N HA 0.121 4.861 4.740 0.000 0.000 0.234 40 N C 0.962 176.556 175.510 0.140 0.000 1.001 40 N CA -0.173 53.070 53.050 0.323 0.000 0.926 40 N CB 0.935 39.606 38.487 0.307 0.000 1.130 40 N HN 0.478 nan 8.380 nan 0.000 0.510 41 L N 1.224 122.509 121.223 0.102 0.000 2.013 41 L HA -0.064 4.276 4.340 0.000 0.000 0.212 41 L C 0.843 177.736 176.870 0.037 0.000 1.073 41 L CA 1.738 56.609 54.840 0.053 0.000 0.753 41 L CB -0.664 41.421 42.059 0.044 0.000 0.890 41 L HN 0.592 nan 8.230 nan 0.000 0.432 42 N N -2.627 116.098 118.700 0.042 0.000 2.825 42 N HA 0.436 5.176 4.740 0.000 0.000 0.253 42 N C -1.757 173.756 175.510 0.006 0.000 1.426 42 N CA -0.421 52.636 53.050 0.011 0.000 0.851 42 N CB 2.824 41.319 38.487 0.012 0.000 1.470 42 N HN -0.190 nan 8.380 nan 0.000 0.517 43 V N 1.374 121.266 119.914 -0.036 0.000 2.777 43 V HA 0.531 4.651 4.120 0.000 0.000 0.306 43 V C -1.691 174.415 176.094 0.020 0.000 1.112 43 V CA -0.366 61.904 62.300 -0.049 0.000 0.917 43 V CB 1.658 33.296 31.823 -0.308 0.000 1.018 43 V HN 0.634 nan 8.190 nan 0.000 0.426 44 K N 4.325 124.825 120.400 0.166 0.000 2.375 44 K HA 0.643 4.963 4.320 0.000 0.000 0.249 44 K C -1.254 175.545 176.600 0.331 0.000 0.942 44 K CA -0.668 55.771 56.287 0.252 0.000 0.806 44 K CB 2.545 35.238 32.500 0.322 0.000 1.227 44 K HN 0.805 nan 8.250 nan 0.000 0.430 45 E N 2.621 122.962 120.200 0.235 0.000 2.246 45 E HA 0.151 4.501 4.350 0.000 0.000 0.266 45 E C -1.690 174.928 176.600 0.029 0.000 0.880 45 E CA -0.505 55.953 56.400 0.097 0.000 0.762 45 E CB 1.788 31.598 29.700 0.183 0.000 1.180 45 E HN 0.465 nan 8.360 nan 0.000 0.416 46 Q N 3.604 123.347 119.800 -0.095 0.000 2.359 46 Q HA 0.326 4.666 4.340 0.000 0.000 0.274 46 Q C -1.532 174.420 176.000 -0.080 0.000 1.074 46 Q CA -0.807 54.980 55.803 -0.027 0.000 0.810 46 Q CB 2.328 31.102 28.738 0.061 0.000 1.342 46 Q HN 0.451 nan 8.270 nan 0.000 0.427 47 V N 4.917 124.815 119.914 -0.027 0.000 2.276 47 V HA 0.081 4.201 4.120 0.000 0.000 0.249 47 V C 0.861 176.968 176.094 0.021 0.000 1.160 47 V CA 0.088 62.380 62.300 -0.014 0.000 1.042 47 V CB 0.278 32.099 31.823 -0.003 0.000 1.224 47 V HN 0.684 nan 8.190 nan 0.000 0.496 48 V N 5.480 125.420 119.914 0.042 0.000 2.403 48 V HA 0.152 4.272 4.120 0.000 0.000 0.145 48 V C 2.028 178.221 176.094 0.164 0.000 0.956 48 V CA 1.687 64.036 62.300 0.082 0.000 1.390 48 V CB 0.553 32.412 31.823 0.060 0.000 0.853 48 V HN 0.675 nan 8.190 nan 0.000 0.427 49 A N -1.143 121.880 122.820 0.338 0.000 1.903 49 A HA 0.330 4.650 4.320 0.000 0.000 0.213 49 A C 1.742 179.486 177.584 0.267 0.000 1.185 49 A CA 1.559 53.794 52.037 0.330 0.000 0.628 49 A CB -0.963 18.348 19.000 0.519 0.000 0.830 49 A HN 0.945 nan 8.150 nan 0.000 0.446 50 G N -1.286 107.655 108.800 0.234 0.000 2.727 50 G HA2 0.467 4.427 3.960 0.000 0.000 0.212 50 G HA3 0.467 4.427 3.960 0.000 0.000 0.212 50 G C -0.114 174.806 174.900 0.034 0.000 2.076 50 G CA 0.074 45.243 45.100 0.115 0.000 0.744 50 G HN 0.146 nan 8.290 nan 0.000 0.775 51 I N 0.312 120.832 120.570 -0.084 0.000 2.656 51 I HA 0.470 4.640 4.170 0.000 0.000 0.292 51 I C -1.234 174.774 176.117 -0.183 0.000 1.144 51 I CA -0.568 60.596 61.300 -0.228 0.000 1.038 51 I CB 1.903 39.588 38.000 -0.526 0.000 1.244 51 I HN 0.300 nan 8.210 nan 0.000 0.420 52 M N 6.230 125.689 119.600 -0.235 0.000 2.227 52 M HA 0.483 4.963 4.480 0.000 0.000 0.335 52 M C -1.906 174.115 176.300 -0.465 0.000 1.053 52 M CA -0.158 54.995 55.300 -0.244 0.000 0.973 52 M CB 1.162 33.587 32.600 -0.293 0.000 1.623 52 M HN 0.270 nan 8.290 nan 0.000 0.434 53 Y N 4.786 124.967 120.300 -0.198 0.000 2.334 53 Y HA 0.423 4.974 4.550 0.000 0.000 0.336 53 Y C -1.377 174.448 175.900 -0.126 0.000 0.960 53 Y CA -0.427 57.600 58.100 -0.121 0.000 1.164 53 Y CB 0.906 39.390 38.460 0.041 0.000 1.155 53 Y HN 0.546 nan 8.280 nan 0.000 0.478 54 Y N 5.179 125.624 120.300 0.241 0.000 2.454 54 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 54 Y C 0.209 176.190 175.900 0.135 0.000 0.970 54 Y CA -0.885 57.306 58.100 0.153 0.000 1.204 54 Y CB 0.342 38.858 38.460 0.093 0.000 1.122 54 Y HN 0.369 nan 8.280 nan 0.000 0.514 55 I N -0.237 120.488 120.570 0.258 0.000 2.474 55 I HA 0.670 4.840 4.170 0.000 0.000 0.294 55 I C -0.571 175.645 176.117 0.164 0.000 1.005 55 I CA -0.884 60.523 61.300 0.178 0.000 1.113 55 I CB 2.127 40.213 38.000 0.142 0.000 1.289 55 I HN 0.269 nan 8.210 nan 0.000 0.436 56 T N 7.720 122.350 114.554 0.127 0.000 2.767 56 T HA 0.670 5.020 4.350 0.000 0.000 0.284 56 T C -0.412 174.373 174.700 0.142 0.000 0.973 56 T CA -0.506 61.658 62.100 0.107 0.000 0.996 56 T CB 1.209 70.113 68.868 0.061 0.000 0.927 56 T HN 0.545 nan 8.240 nan 0.000 0.456 57 L N 0.593 121.924 121.223 0.180 0.000 2.472 57 L HA 0.899 5.239 4.340 0.000 0.000 0.260 57 L C -0.522 176.476 176.870 0.213 0.000 0.963 57 L CA -1.688 53.295 54.840 0.239 0.000 0.829 57 L CB 0.684 42.980 42.059 0.396 0.000 1.348 57 L HN 0.660 nan 8.230 nan 0.000 0.408 58 A N 2.486 125.379 122.820 0.122 0.000 2.444 58 A HA 0.734 5.054 4.320 0.000 0.000 0.273 58 A C 0.382 177.994 177.584 0.047 0.000 1.136 58 A CA 0.431 52.497 52.037 0.049 0.000 0.799 58 A CB -0.466 18.501 19.000 -0.055 0.000 1.081 58 A HN 1.688 nan 8.150 nan 0.000 0.509 59 A N 3.078 125.989 122.820 0.150 0.000 2.402 59 A HA 0.648 4.968 4.320 0.000 0.000 0.291 59 A C -0.083 177.607 177.584 0.176 0.000 1.051 59 A CA -0.381 51.769 52.037 0.188 0.000 0.716 59 A CB 0.958 20.131 19.000 0.288 0.000 1.223 59 A HN 0.672 nan 8.150 nan 0.000 0.425 60 T N 2.164 116.786 114.554 0.113 0.000 2.727 60 T HA 0.234 4.584 4.350 0.000 0.000 0.298 60 T C -0.111 174.669 174.700 0.134 0.000 0.942 60 T CA 0.329 62.493 62.100 0.106 0.000 0.997 60 T CB 0.293 69.196 68.868 0.059 0.000 0.917 60 T HN 0.704 nan 8.240 nan 0.000 0.487 61 D N 3.714 124.214 120.400 0.167 0.000 2.385 61 D HA 0.015 4.655 4.640 0.000 0.000 0.260 61 D C 0.974 177.347 176.300 0.121 0.000 1.326 61 D CA -0.228 53.876 54.000 0.174 0.000 1.023 61 D CB 0.358 41.281 40.800 0.204 0.000 1.083 61 D HN 0.341 nan 8.370 nan 0.000 0.517 62 D N 3.299 123.765 120.400 0.110 0.000 2.157 62 D HA -0.244 4.396 4.640 0.000 0.000 0.191 62 D C 1.450 177.793 176.300 0.072 0.000 1.004 62 D CA 1.437 55.487 54.000 0.084 0.000 0.854 62 D CB -0.296 40.555 40.800 0.085 0.000 0.936 62 D HN 0.560 nan 8.370 nan 0.000 0.446 63 A N -0.190 122.679 122.820 0.082 0.000 2.281 63 A HA 0.452 4.772 4.320 0.000 0.000 0.231 63 A C 1.153 178.774 177.584 0.063 0.000 1.317 63 A CA 0.950 53.028 52.037 0.067 0.000 0.959 63 A CB -0.362 18.683 19.000 0.074 0.000 0.900 63 A HN 0.337 nan 8.150 nan 0.000 0.497 64 G N -1.231 107.608 108.800 0.065 0.000 3.454 64 G HA2 0.438 4.398 3.960 0.000 0.000 0.162 64 G HA3 0.438 4.398 3.960 0.000 0.000 0.162 64 G C -0.127 174.806 174.900 0.054 0.000 1.223 64 G CA 0.093 45.228 45.100 0.059 0.000 1.394 64 G HN 0.244 nan 8.290 nan 0.000 0.709 65 K N -0.668 119.769 120.400 0.062 0.000 1.874 65 K HA 0.273 4.593 4.320 0.000 0.000 0.255 65 K C -0.234 176.404 176.600 0.063 0.000 0.748 65 K CA -0.463 55.854 56.287 0.051 0.000 0.571 65 K CB 0.868 33.388 32.500 0.033 0.000 1.921 65 K HN 0.384 nan 8.250 nan 0.000 0.615 66 K N 2.356 122.781 120.400 0.041 0.000 3.517 66 K HA -0.058 4.262 4.320 0.000 0.000 0.265 66 K C -0.636 175.987 176.600 0.039 0.000 0.596 66 K CA 0.932 57.239 56.287 0.034 0.000 0.920 66 K CB -0.716 31.791 32.500 0.012 0.000 0.934 66 K HN 0.126 nan 8.250 nan 0.000 0.372 67 K N 1.708 122.163 120.400 0.091 0.000 2.297 67 K HA 0.175 4.495 4.320 0.000 0.000 0.286 67 K C -0.121 176.540 176.600 0.101 0.000 1.053 67 K CA -0.594 55.731 56.287 0.064 0.000 0.940 67 K CB 0.753 33.371 32.500 0.196 0.000 1.019 67 K HN 0.240 nan 8.250 nan 0.000 0.475 68 I N 4.059 124.584 120.570 -0.076 0.000 2.385 68 I HA 0.269 4.439 4.170 0.000 0.000 0.294 68 I C -0.041 175.970 176.117 -0.177 0.000 0.988 68 I CA -0.385 60.902 61.300 -0.022 0.000 1.265 68 I CB 0.342 38.309 38.000 -0.055 0.000 1.388 68 I HN 0.543 nan 8.210 nan 0.000 0.480 69 Y N 3.948 124.198 120.300 -0.085 0.000 2.665 69 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 69 Y C -0.181 175.610 175.900 -0.180 0.000 1.085 69 Y CA -0.950 57.008 58.100 -0.238 0.000 1.096 69 Y CB 1.970 40.208 38.460 -0.370 0.000 1.301 69 Y HN 0.405 nan 8.280 nan 0.000 0.493 70 K N 0.687 121.031 120.400 -0.094 0.000 2.656 70 K HA 0.872 5.192 4.320 0.000 0.000 0.253 70 K C -1.964 174.613 176.600 -0.038 0.000 1.002 70 K CA -0.803 55.467 56.287 -0.028 0.000 0.880 70 K CB 1.766 34.249 32.500 -0.027 0.000 1.232 70 K HN 0.611 nan 8.250 nan 0.000 0.456 71 A N 3.502 126.406 122.820 0.141 0.000 2.324 71 A HA 0.550 4.870 4.320 0.000 0.000 0.330 71 A C -0.933 176.804 177.584 0.256 0.000 1.165 71 A CA -0.863 51.345 52.037 0.284 0.000 0.813 71 A CB 0.949 20.223 19.000 0.456 0.000 1.197 71 A HN 0.711 nan 8.150 nan 0.000 0.484 72 K N 1.440 121.986 120.400 0.243 0.000 2.339 72 K HA 0.494 4.814 4.320 0.000 0.000 0.264 72 K C -1.618 175.096 176.600 0.191 0.000 0.986 72 K CA -0.407 55.999 56.287 0.198 0.000 0.866 72 K CB 1.762 34.371 32.500 0.182 0.000 1.103 72 K HN 0.555 nan 8.250 nan 0.000 0.441 73 I N 2.947 123.630 120.570 0.188 0.000 2.447 73 I HA 0.295 4.465 4.170 0.000 0.000 0.287 73 I C -1.477 174.762 176.117 0.203 0.000 1.023 73 I CA -0.711 60.727 61.300 0.230 0.000 1.083 73 I CB 0.751 38.917 38.000 0.277 0.000 1.245 73 I HN 0.575 nan 8.210 nan 0.000 0.434 74 W N 8.323 129.587 121.300 -0.060 0.000 2.322 74 W HA 0.634 5.295 4.660 0.000 0.000 0.307 74 W C -1.314 175.049 176.519 -0.260 0.000 1.220 74 W CA -0.609 56.621 57.345 -0.191 0.000 1.210 74 W CB 1.022 30.334 29.460 -0.246 0.000 1.223 74 W HN 0.299 nan 8.180 nan 0.000 0.511 75 V N 7.158 126.819 119.914 -0.421 0.000 2.531 75 V HA 0.357 4.477 4.120 0.000 0.000 0.301 75 V C -0.505 175.221 176.094 -0.614 0.000 1.034 75 V CA -1.306 60.723 62.300 -0.452 0.000 0.865 75 V CB 1.844 33.615 31.823 -0.087 0.000 0.995 75 V HN 0.357 nan 8.190 nan 0.000 0.424 76 K N 3.188 123.154 120.400 -0.723 0.000 2.624 76 K HA 0.380 4.700 4.320 0.000 0.000 0.200 76 K C 0.498 176.629 176.600 -0.782 0.000 1.036 76 K CA -0.238 55.535 56.287 -0.855 0.000 1.029 76 K CB 1.517 33.376 32.500 -1.068 0.000 1.317 76 K HN 0.662 nan 8.250 nan 0.000 0.555 77 E N 1.216 121.156 120.200 -0.433 0.000 2.150 77 E HA -0.128 4.222 4.350 0.000 0.000 0.193 77 E C 0.951 177.461 176.600 -0.151 0.000 0.985 77 E CA 1.063 57.343 56.400 -0.201 0.000 0.814 77 E CB 0.174 29.867 29.700 -0.011 0.000 0.752 77 E HN 0.643 nan 8.360 nan 0.000 0.466 78 W N 0.215 121.471 121.300 -0.072 0.000 3.216 78 W HA 0.126 4.786 4.660 -0.000 0.000 0.247 78 W C 0.628 177.117 176.519 -0.049 0.000 1.326 78 W CA 0.308 57.620 57.345 -0.055 0.000 1.564 78 W CB -0.156 29.273 29.460 -0.051 0.000 1.113 78 W HN 0.061 nan 8.180 nan 0.000 0.722 79 E N 0.633 120.520 120.200 -0.523 0.000 2.673 79 E HA -0.087 4.263 4.350 0.000 0.000 0.215 79 E C -0.189 176.232 176.600 -0.297 0.000 0.935 79 E CA 0.259 56.387 56.400 -0.454 0.000 1.341 79 E CB 0.067 29.284 29.700 -0.806 0.000 1.277 79 E HN -0.045 nan 8.360 nan 0.000 0.667 80 D N 0.770 121.007 120.400 -0.271 0.000 2.718 80 D HA -0.223 4.417 4.640 0.000 0.000 0.242 80 D C -1.587 174.619 176.300 -0.157 0.000 1.123 80 D CA 0.454 54.338 54.000 -0.193 0.000 0.690 80 D CB -1.478 39.234 40.800 -0.146 0.000 1.059 80 D HN 0.140 nan 8.370 nan 0.000 0.429 81 F N 1.339 121.042 119.950 -0.412 0.000 2.507 81 F HA 0.709 5.236 4.527 0.000 0.000 0.325 81 F C -0.720 174.840 175.800 -0.400 0.000 1.116 81 F CA -1.092 56.669 58.000 -0.397 0.000 0.930 81 F CB 1.500 40.213 39.000 -0.479 0.000 1.146 81 F HN -0.084 nan 8.300 nan 0.000 0.447 82 K N 4.001 124.476 120.400 0.125 0.000 2.507 82 K HA 0.498 4.818 4.320 0.000 0.000 0.251 82 K C -1.548 175.179 176.600 0.211 0.000 0.943 82 K CA -0.704 55.503 56.287 -0.133 0.000 0.794 82 K CB 2.014 34.178 32.500 -0.559 0.000 1.188 82 K HN 0.404 nan 8.250 nan 0.000 0.428 83 K N 1.726 122.242 120.400 0.192 0.000 2.443 83 K HA 0.411 4.731 4.320 0.000 0.000 0.252 83 K C -1.593 175.223 176.600 0.360 0.000 0.933 83 K CA -0.846 55.692 56.287 0.419 0.000 0.792 83 K CB 2.032 34.847 32.500 0.525 0.000 1.185 83 K HN 0.320 nan 8.250 nan 0.000 0.425 84 V N 6.549 126.685 119.914 0.370 0.000 2.439 84 V HA 0.125 4.245 4.120 0.000 0.000 0.271 84 V C 0.451 176.667 176.094 0.203 0.000 1.040 84 V CA 0.201 62.663 62.300 0.271 0.000 1.002 84 V CB 0.791 32.713 31.823 0.166 0.000 1.000 84 V HN 0.719 nan 8.190 nan 0.000 0.477 85 V N 5.412 125.436 119.914 0.184 0.000 2.426 85 V HA 0.200 4.320 4.120 0.000 0.000 0.242 85 V C 0.932 177.101 176.094 0.126 0.000 1.036 85 V CA 1.284 63.657 62.300 0.122 0.000 1.044 85 V CB -0.005 31.864 31.823 0.077 0.000 0.688 85 V HN 0.933 nan 8.190 nan 0.000 0.462 86 E N -0.797 119.500 120.200 0.162 0.000 2.378 86 E HA 0.245 4.595 4.350 0.000 0.000 0.282 86 E C -1.842 174.883 176.600 0.208 0.000 0.910 86 E CA -0.432 56.060 56.400 0.154 0.000 0.816 86 E CB 1.259 31.023 29.700 0.108 0.000 1.359 86 E HN 0.225 nan 8.360 nan 0.000 0.397 87 F N 4.660 124.634 119.950 0.041 0.000 2.332 87 F HA 0.475 5.002 4.527 -0.000 0.000 0.368 87 F C -0.428 175.368 175.800 -0.006 0.000 1.110 87 F CA -0.339 57.668 58.000 0.012 0.000 1.087 87 F CB 0.539 39.514 39.000 -0.043 0.000 1.235 87 F HN 0.200 nan 8.300 nan 0.000 0.470 88 K N 4.964 125.151 120.400 -0.355 0.000 2.295 88 K HA 0.426 4.746 4.320 0.000 0.000 0.239 88 K C -0.350 176.023 176.600 -0.378 0.000 0.991 88 K CA -0.954 55.169 56.287 -0.275 0.000 0.845 88 K CB 1.720 34.134 32.500 -0.143 0.000 1.197 88 K HN 0.433 nan 8.250 nan 0.000 0.441 89 L N 1.197 122.192 121.223 -0.379 0.000 2.491 89 L HA 0.120 4.460 4.340 0.000 0.000 0.164 89 L C 0.893 177.445 176.870 -0.530 0.000 0.979 89 L CA 0.453 54.916 54.840 -0.627 0.000 1.124 89 L CB -0.130 41.675 42.059 -0.423 0.000 1.685 89 L HN 0.393 nan 8.230 nan 0.000 0.467 90 V N 0.000 119.638 119.914 -0.459 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.129 62.300 -0.285 0.000 1.235 90 V CB 0.000 31.687 31.823 -0.227 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556