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 1dvf_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGTE LVKSGASVKL ScTASGFNIK DTHMNWVKQR PEQGLEWIGR DATA SEQUENCE IPANGNIQYD PKFRGKATIT ADTSSNTAYL QLTSEDTAVY YcATKVIYYM DATA SEQUENCE DYWGQGTTLT VS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 2 V N 3.531 123.406 119.914 -0.066 0.000 2.557 2 V HA 0.159 4.279 4.120 0.001 0.000 0.301 2 V C 0.307 176.295 176.094 -0.177 0.000 1.026 2 V CA 1.224 63.407 62.300 -0.195 0.000 1.137 2 V CB -0.220 31.178 31.823 -0.708 0.000 0.917 2 V HN 0.907 nan 8.190 nan 0.000 0.484 3 Q N 4.501 124.282 119.800 -0.032 0.000 2.545 3 Q HA 0.654 4.995 4.340 0.001 0.000 0.273 3 Q C -2.033 174.023 176.000 0.092 0.000 0.975 3 Q CA -0.965 54.864 55.803 0.043 0.000 0.876 3 Q CB 1.565 30.337 28.738 0.058 0.000 1.472 3 Q HN 0.488 nan 8.270 nan 0.000 0.389 4 L N 1.989 123.278 121.223 0.110 0.000 2.313 4 L HA 0.503 4.844 4.340 0.001 0.000 0.283 4 L C -0.680 176.225 176.870 0.057 0.000 1.013 4 L CA -0.741 54.145 54.840 0.076 0.000 0.816 4 L CB 1.903 44.001 42.059 0.065 0.000 1.236 4 L HN 0.674 nan 8.230 nan 0.000 0.419 5 Q N 3.698 123.511 119.800 0.022 0.000 2.368 5 Q HA 0.395 4.736 4.340 0.001 0.000 0.263 5 Q C -1.039 174.978 176.000 0.029 0.000 1.009 5 Q CA -0.363 55.458 55.803 0.029 0.000 0.818 5 Q CB 2.382 31.128 28.738 0.014 0.000 1.239 5 Q HN 0.482 nan 8.270 nan 0.000 0.464 6 Q N 1.448 121.280 119.800 0.053 0.000 2.293 6 Q HA 0.649 4.990 4.340 0.001 0.000 0.261 6 Q C -1.061 174.989 176.000 0.084 0.000 0.960 6 Q CA -0.323 55.525 55.803 0.075 0.000 0.882 6 Q CB 2.051 30.840 28.738 0.085 0.000 1.275 6 Q HN 0.551 nan 8.270 nan 0.000 0.445 7 S N 0.282 116.043 115.700 0.101 0.000 2.587 7 S HA 0.896 5.367 4.470 0.001 0.000 0.269 7 S C -1.452 173.202 174.600 0.091 0.000 1.154 7 S CA -0.035 58.216 58.200 0.085 0.000 0.824 7 S CB 1.879 65.117 63.200 0.062 0.000 1.118 7 S HN 0.857 nan 8.310 nan 0.000 0.462 8 G N 0.618 109.456 108.800 0.063 0.000 2.325 8 G HA2 0.367 4.328 3.960 0.001 0.000 0.297 8 G HA3 0.367 4.328 3.960 0.001 0.000 0.297 8 G C -1.163 173.749 174.900 0.020 0.000 1.448 8 G CA -0.367 44.758 45.100 0.041 0.000 0.838 8 G HN 0.812 nan 8.290 nan 0.000 0.579 9 T N 1.778 116.332 114.554 -0.000 0.000 2.734 9 T HA 0.142 4.492 4.350 0.001 0.000 0.269 9 T C 1.388 176.087 174.700 -0.001 0.000 0.964 9 T CA 0.756 62.853 62.100 -0.004 0.000 1.226 9 T CB 0.631 69.488 68.868 -0.018 0.000 0.910 9 T HN 0.552 nan 8.240 nan 0.000 0.534 10 E N 1.422 121.632 120.200 0.016 0.000 2.015 10 E HA -0.075 4.276 4.350 0.001 0.000 0.191 10 E C 0.739 177.356 176.600 0.028 0.000 0.991 10 E CA 0.614 57.031 56.400 0.030 0.000 0.802 10 E CB 0.044 29.765 29.700 0.034 0.000 0.759 10 E HN 0.360 nan 8.360 nan 0.000 0.447 11 L N 2.140 123.376 121.223 0.020 0.000 2.259 11 L HA 0.188 4.529 4.340 0.001 0.000 0.288 11 L C -0.370 176.507 176.870 0.011 0.000 1.051 11 L CA -0.447 54.404 54.840 0.019 0.000 0.824 11 L CB 1.101 43.170 42.059 0.018 0.000 1.206 11 L HN -0.111 nan 8.230 nan 0.000 0.429 12 V N 2.697 122.617 119.914 0.011 0.000 3.158 12 V HA 0.748 4.869 4.120 0.001 0.000 0.315 12 V C -0.631 175.466 176.094 0.005 0.000 1.148 12 V CA -0.932 61.369 62.300 0.002 0.000 1.042 12 V CB 1.909 33.727 31.823 -0.008 0.000 1.101 12 V HN 0.756 nan 8.190 nan 0.000 0.448 13 K N 0.671 121.071 120.400 0.000 0.000 2.166 13 K HA 0.632 4.953 4.320 0.001 0.000 0.245 13 K C 0.054 176.654 176.600 0.001 0.000 0.967 13 K CA -0.297 55.991 56.287 0.002 0.000 0.863 13 K CB 1.650 34.149 32.500 -0.001 0.000 1.107 13 K HN 0.678 nan 8.250 nan 0.000 0.436 14 S N -0.100 115.602 115.700 0.003 0.000 2.550 14 S HA 0.123 4.594 4.470 0.001 0.000 0.285 14 S C 1.311 175.909 174.600 -0.003 0.000 1.326 14 S CA 1.421 59.623 58.200 0.003 0.000 1.037 14 S CB -0.562 62.640 63.200 0.004 0.000 0.838 14 S HN 0.991 nan 8.310 nan 0.000 0.519 15 G N 1.816 110.614 108.800 -0.004 0.000 2.200 15 G HA2 -0.237 3.723 3.960 0.001 0.000 0.268 15 G HA3 -0.237 3.723 3.960 0.001 0.000 0.268 15 G C 0.454 175.345 174.900 -0.016 0.000 0.986 15 G CA 0.829 45.923 45.100 -0.010 0.000 0.677 15 G HN 1.257 nan 8.290 nan 0.000 0.532 16 A N -0.997 121.813 122.820 -0.017 0.000 2.336 16 A HA 0.869 5.190 4.320 0.001 0.000 0.278 16 A C 0.731 178.294 177.584 -0.034 0.000 1.371 16 A CA 0.813 52.835 52.037 -0.024 0.000 0.842 16 A CB 0.732 19.719 19.000 -0.022 0.000 1.363 16 A HN 1.063 nan 8.150 nan 0.000 0.517 17 S N -2.669 113.004 115.700 -0.045 0.000 2.564 17 S HA 0.616 5.087 4.470 0.001 0.000 0.274 17 S C -1.460 173.095 174.600 -0.075 0.000 1.124 17 S CA -0.347 57.815 58.200 -0.063 0.000 0.869 17 S CB 1.724 64.885 63.200 -0.065 0.000 1.105 17 S HN 1.241 nan 8.310 nan 0.000 0.472 18 V N 2.373 122.225 119.914 -0.105 0.000 3.012 18 V HA 0.704 4.825 4.120 0.001 0.000 0.307 18 V C -1.594 174.406 176.094 -0.156 0.000 1.166 18 V CA -0.686 61.545 62.300 -0.116 0.000 0.974 18 V CB 2.225 33.978 31.823 -0.117 0.000 1.040 18 V HN 0.831 nan 8.190 nan 0.000 0.428 19 K N 5.261 125.580 120.400 -0.136 0.000 2.502 19 K HA 0.705 5.026 4.320 0.001 0.000 0.254 19 K C -1.602 174.940 176.600 -0.097 0.000 0.947 19 K CA -0.545 55.657 56.287 -0.143 0.000 0.834 19 K CB 1.396 33.821 32.500 -0.126 0.000 1.112 19 K HN 0.673 nan 8.250 nan 0.000 0.427 20 L N 2.416 123.540 121.223 -0.165 0.000 2.352 20 L HA 0.554 4.895 4.340 0.001 0.000 0.269 20 L C -0.006 176.912 176.870 0.081 0.000 1.034 20 L CA -0.795 53.993 54.840 -0.086 0.000 0.806 20 L CB 1.916 43.841 42.059 -0.224 0.000 1.244 20 L HN 0.748 nan 8.230 nan 0.000 0.447 21 S N -0.404 115.421 115.700 0.209 0.000 2.634 21 S HA 0.666 5.136 4.470 0.001 0.000 0.296 21 S C -0.996 173.754 174.600 0.251 0.000 1.104 21 S CA -0.829 57.490 58.200 0.198 0.000 0.920 21 S CB 2.000 65.269 63.200 0.114 0.000 1.111 21 S HN 0.719 nan 8.310 nan 0.000 0.493 22 c N 2.425 121.068 118.600 0.071 0.000 2.781 22 c HA 0.659 5.229 4.570 0.001 0.000 0.348 22 c C -0.452 173.567 174.090 -0.118 0.000 1.051 22 c CA -0.081 56.233 56.329 -0.025 0.000 1.347 22 c CB -0.331 42.065 42.510 -0.190 0.000 1.846 22 c HN 0.943 nan 8.230 nan 0.000 0.473 23 T N 5.236 119.737 114.554 -0.089 0.000 2.743 23 T HA 0.611 4.962 4.350 0.001 0.000 0.293 23 T C 0.524 175.155 174.700 -0.116 0.000 0.945 23 T CA 0.049 62.081 62.100 -0.113 0.000 1.030 23 T CB 1.274 70.096 68.868 -0.076 0.000 0.912 23 T HN 1.030 nan 8.240 nan 0.000 0.483 24 A N 2.944 125.648 122.820 -0.193 0.000 2.287 24 A HA 0.778 5.099 4.320 0.001 0.000 0.273 24 A C 0.388 177.785 177.584 -0.312 0.000 1.091 24 A CA -0.549 51.313 52.037 -0.291 0.000 0.817 24 A CB 0.723 19.318 19.000 -0.676 0.000 1.069 24 A HN 0.713 nan 8.150 nan 0.000 0.492 25 S N -1.556 113.968 115.700 -0.293 0.000 2.535 25 S HA 0.562 5.033 4.470 0.001 0.000 0.272 25 S C 0.330 174.869 174.600 -0.102 0.000 1.149 25 S CA 0.683 58.768 58.200 -0.191 0.000 0.888 25 S CB 1.036 64.188 63.200 -0.080 0.000 1.110 25 S HN 2.635 nan 8.310 nan 0.000 0.463 26 G N 2.035 110.787 108.800 -0.080 0.000 2.217 26 G HA2 -0.146 3.815 3.960 0.001 0.000 0.246 26 G HA3 -0.146 3.815 3.960 0.001 0.000 0.246 26 G C -0.122 174.850 174.900 0.120 0.000 0.990 26 G CA 0.720 45.838 45.100 0.029 0.000 0.627 26 G HN 1.829 nan 8.290 nan 0.000 0.522 27 F N -1.233 118.657 119.950 -0.099 0.000 2.713 27 F HA 0.763 5.291 4.527 0.002 0.000 0.311 27 F C -1.150 174.608 175.800 -0.070 0.000 1.141 27 F CA -1.893 56.055 58.000 -0.087 0.000 0.939 27 F CB 0.690 39.625 39.000 -0.108 0.000 1.325 27 F HN 0.045 nan 8.300 nan 0.000 0.453 28 N N 2.071 120.697 118.700 -0.124 0.000 2.421 28 N HA 0.334 5.075 4.740 0.001 0.000 0.285 28 N C 0.957 176.417 175.510 -0.083 0.000 1.027 28 N CA -0.658 52.281 53.050 -0.185 0.000 0.918 28 N CB 1.347 39.797 38.487 -0.061 0.000 1.152 28 N HN 0.908 nan 8.380 nan 0.000 0.485 29 I N 0.849 121.311 120.570 -0.180 0.000 2.567 29 I HA -0.135 4.035 4.170 0.001 0.000 0.257 29 I C 1.126 177.286 176.117 0.071 0.000 1.184 29 I CA 1.080 62.385 61.300 0.009 0.000 1.451 29 I CB -0.051 37.920 38.000 -0.047 0.000 1.089 29 I HN 0.346 nan 8.210 nan 0.000 0.441 30 K N 0.984 121.403 120.400 0.031 0.000 2.442 30 K HA -0.113 4.207 4.320 0.001 0.000 0.198 30 K C 0.816 177.455 176.600 0.064 0.000 1.044 30 K CA 1.119 57.431 56.287 0.042 0.000 0.948 30 K CB -0.174 32.337 32.500 0.018 0.000 0.762 30 K HN 0.462 nan 8.250 nan 0.000 0.472 31 D N 0.312 120.765 120.400 0.088 0.000 2.339 31 D HA -0.015 4.626 4.640 0.001 0.000 0.217 31 D C 0.930 177.275 176.300 0.075 0.000 1.050 31 D CA 0.621 54.667 54.000 0.076 0.000 0.856 31 D CB 0.564 41.413 40.800 0.081 0.000 0.922 31 D HN 0.308 nan 8.370 nan 0.000 0.518 32 T N -3.366 111.265 114.554 0.129 0.000 2.591 32 T HA 0.400 4.750 4.350 0.001 0.000 0.274 32 T C -0.510 174.332 174.700 0.238 0.000 0.945 32 T CA -0.758 61.401 62.100 0.099 0.000 1.087 32 T CB 2.056 70.981 68.868 0.096 0.000 1.416 32 T HN -0.069 nan 8.240 nan 0.000 0.514 33 H N -0.101 118.995 119.070 0.044 0.000 2.529 33 H HA 0.478 5.034 4.556 0.000 0.000 0.348 33 H C -0.581 174.751 175.328 0.006 0.000 1.079 33 H CA -1.251 54.819 56.048 0.037 0.000 1.198 33 H CB 1.623 31.419 29.762 0.057 0.000 1.521 33 H HN 0.258 nan 8.280 nan 0.000 0.514 34 M N 2.959 122.611 119.600 0.088 0.000 2.157 34 M HA 0.228 4.709 4.480 0.001 0.000 0.354 34 M C -0.196 176.036 176.300 -0.113 0.000 1.170 34 M CA -0.325 54.946 55.300 -0.048 0.000 1.060 34 M CB 0.875 33.430 32.600 -0.076 0.000 1.615 34 M HN 0.584 nan 8.290 nan 0.000 0.460 35 N N 1.985 120.552 118.700 -0.221 0.000 2.370 35 N HA 0.479 5.220 4.740 0.001 0.000 0.303 35 N C -1.570 173.670 175.510 -0.450 0.000 1.103 35 N CA -0.336 52.586 53.050 -0.214 0.000 0.848 35 N CB 2.021 40.487 38.487 -0.034 0.000 1.235 35 N HN 0.550 nan 8.380 nan 0.000 0.496 36 W N 0.830 121.981 121.300 -0.248 0.000 2.656 36 W HA 0.534 5.195 4.660 0.001 0.000 0.327 36 W C -0.600 175.827 176.519 -0.152 0.000 1.041 36 W CA -0.557 56.694 57.345 -0.156 0.000 1.229 36 W CB 1.553 30.914 29.460 -0.165 0.000 1.397 36 W HN -0.009 nan 8.180 nan 0.000 0.479 37 V N 3.811 123.865 119.914 0.233 0.000 2.709 37 V HA 0.456 4.577 4.120 0.001 0.000 0.308 37 V C -0.433 175.844 176.094 0.306 0.000 1.062 37 V CA -1.248 61.204 62.300 0.253 0.000 0.901 37 V CB 1.923 33.937 31.823 0.317 0.000 1.003 37 V HN 0.494 nan 8.190 nan 0.000 0.425 38 K N 3.545 124.047 120.400 0.170 0.000 2.221 38 K HA 0.820 5.140 4.320 0.001 0.000 0.243 38 K C -0.820 175.815 176.600 0.059 0.000 0.968 38 K CA -0.769 55.507 56.287 -0.019 0.000 0.846 38 K CB 2.326 34.688 32.500 -0.230 0.000 1.141 38 K HN 0.572 nan 8.250 nan 0.000 0.434 39 Q N 2.123 121.902 119.800 -0.036 0.000 2.337 39 Q HA 0.272 4.613 4.340 0.001 0.000 0.260 39 Q C -1.222 174.767 176.000 -0.018 0.000 0.982 39 Q CA -0.642 55.191 55.803 0.050 0.000 0.734 39 Q CB 1.356 30.194 28.738 0.167 0.000 1.272 39 Q HN 0.648 nan 8.270 nan 0.000 0.461 40 R N 3.591 124.097 120.500 0.010 0.000 2.539 40 R HA 0.268 4.609 4.340 0.001 0.000 0.275 40 R C -2.299 174.014 176.300 0.021 0.000 1.077 40 R CA -1.659 54.447 56.100 0.009 0.000 1.097 40 R CB 0.292 30.613 30.300 0.034 0.000 1.018 40 R HN 0.457 nan 8.270 nan 0.000 0.483 41 P HA -0.106 nan 4.420 nan 0.000 0.255 41 P C -0.681 176.633 177.300 0.024 0.000 1.173 41 P CA 0.917 64.030 63.100 0.022 0.000 0.780 41 P CB 0.220 31.933 31.700 0.021 0.000 0.758 42 E N -0.340 119.875 120.200 0.024 0.000 3.181 42 E HA -0.245 4.105 4.350 0.001 0.000 0.293 42 E C -0.101 176.513 176.600 0.023 0.000 0.936 42 E CA 1.017 57.430 56.400 0.021 0.000 0.975 42 E CB -1.231 28.480 29.700 0.017 0.000 1.496 42 E HN 0.490 nan 8.360 nan 0.000 0.429 43 Q N -1.242 118.575 119.800 0.030 0.000 2.495 43 Q HA 0.723 5.064 4.340 0.001 0.000 0.283 43 Q C 0.518 176.543 176.000 0.041 0.000 1.097 43 Q CA -0.183 55.641 55.803 0.035 0.000 0.836 43 Q CB 1.376 30.140 28.738 0.042 0.000 1.426 43 Q HN 0.146 nan 8.270 nan 0.000 0.459 44 G N -0.186 108.642 108.800 0.047 0.000 2.651 44 G HA2 0.449 4.410 3.960 0.001 0.000 0.260 44 G HA3 0.449 4.410 3.960 0.001 0.000 0.260 44 G C -0.763 174.185 174.900 0.081 0.000 1.216 44 G CA -0.543 44.588 45.100 0.052 0.000 0.913 44 G HN 0.412 nan 8.290 nan 0.000 0.535 45 L N 0.031 121.308 121.223 0.091 0.000 2.375 45 L HA 0.400 4.741 4.340 0.001 0.000 0.271 45 L C 0.195 177.175 176.870 0.183 0.000 1.107 45 L CA -0.210 54.715 54.840 0.142 0.000 0.806 45 L CB 1.119 43.263 42.059 0.142 0.000 1.146 45 L HN 0.509 nan 8.230 nan 0.000 0.447 46 E N 1.531 121.868 120.200 0.229 0.000 2.234 46 E HA 0.147 4.498 4.350 0.001 0.000 0.266 46 E C -1.643 175.154 176.600 0.328 0.000 0.877 46 E CA -0.709 55.866 56.400 0.292 0.000 0.758 46 E CB 2.272 32.175 29.700 0.338 0.000 1.170 46 E HN 0.430 nan 8.360 nan 0.000 0.415 47 W N 5.166 126.551 121.300 0.142 0.000 2.345 47 W HA 0.257 4.920 4.660 0.004 0.000 0.308 47 W C 0.037 176.577 176.519 0.035 0.000 1.273 47 W CA -0.144 57.259 57.345 0.096 0.000 1.243 47 W CB 0.384 29.904 29.460 0.101 0.000 1.260 47 W HN 0.644 nan 8.180 nan 0.000 0.509 48 I N 4.945 125.281 120.570 -0.391 0.000 2.494 48 I HA 0.264 4.435 4.170 0.001 0.000 0.250 48 I C 1.457 177.134 176.117 -0.734 0.000 1.112 48 I CA 1.033 61.919 61.300 -0.690 0.000 1.438 48 I CB -0.516 37.078 38.000 -0.677 0.000 1.111 48 I HN 0.588 nan 8.210 nan 0.000 0.431 49 G N 0.811 108.823 108.800 -1.314 0.000 2.315 49 G HA2 0.424 4.385 3.960 0.001 0.000 0.294 49 G HA3 0.424 4.385 3.960 0.001 0.000 0.294 49 G C -1.492 172.790 174.900 -1.030 0.000 1.300 49 G CA -0.813 43.381 45.100 -1.510 0.000 0.843 49 G HN 0.282 nan 8.290 nan 0.000 0.527 50 R N -1.239 118.900 120.500 -0.602 0.000 2.781 50 R HA 0.878 5.219 4.340 0.001 0.000 0.269 50 R C -0.902 175.255 176.300 -0.238 0.000 1.025 50 R CA -0.926 55.030 56.100 -0.241 0.000 0.914 50 R CB 1.687 32.004 30.300 0.029 0.000 1.236 50 R HN 0.942 nan 8.270 nan 0.000 0.465 51 I N -0.888 119.590 120.570 -0.152 0.000 4.222 51 I HA 0.562 4.733 4.170 0.001 0.000 0.237 51 I C -2.363 173.662 176.117 -0.153 0.000 0.983 51 I CA -1.987 59.222 61.300 -0.150 0.000 1.516 51 I CB 2.784 40.746 38.000 -0.062 0.000 1.243 51 I HN 0.570 nan 8.210 nan 0.000 0.394 52 P HA 0.357 nan 4.420 nan 0.000 0.392 52 P C 0.095 177.415 177.300 0.034 0.000 1.177 52 P CA 0.450 63.571 63.100 0.036 0.000 1.405 52 P CB 1.010 32.733 31.700 0.039 0.000 1.457 53 A N 1.333 124.181 122.820 0.047 0.000 2.067 53 A HA -0.115 4.206 4.320 0.001 0.000 0.219 53 A C 1.402 179.004 177.584 0.030 0.000 1.158 53 A CA 2.065 54.125 52.037 0.038 0.000 0.661 53 A CB -0.970 18.057 19.000 0.046 0.000 0.801 53 A HN 0.322 nan 8.150 nan 0.000 0.452 54 N N -3.930 114.787 118.700 0.029 0.000 2.116 54 N HA 0.263 5.004 4.740 0.001 0.000 0.230 54 N C 0.798 176.316 175.510 0.012 0.000 1.326 54 N CA 0.897 53.960 53.050 0.021 0.000 0.867 54 N CB -0.277 38.227 38.487 0.027 0.000 1.174 54 N HN 0.619 nan 8.380 nan 0.000 0.506 55 G N 0.321 109.125 108.800 0.007 0.000 2.189 55 G HA2 -0.350 3.611 3.960 0.001 0.000 0.267 55 G HA3 -0.350 3.611 3.960 0.001 0.000 0.267 55 G C -0.395 174.495 174.900 -0.015 0.000 0.975 55 G CA 0.159 45.259 45.100 0.001 0.000 0.644 55 G HN 0.513 nan 8.290 nan 0.000 0.537 56 N N 0.448 119.130 118.700 -0.029 0.000 2.447 56 N HA 0.310 5.051 4.740 0.001 0.000 0.263 56 N C 0.110 175.559 175.510 -0.102 0.000 1.226 56 N CA 0.570 53.591 53.050 -0.048 0.000 0.906 56 N CB 0.273 38.731 38.487 -0.050 0.000 1.060 56 N HN 0.345 nan 8.380 nan 0.000 0.468 57 I N 2.628 123.137 120.570 -0.101 0.000 2.436 57 I HA 0.209 4.380 4.170 0.001 0.000 0.289 57 I C -0.381 175.597 176.117 -0.231 0.000 1.010 57 I CA -0.577 60.591 61.300 -0.221 0.000 1.098 57 I CB 2.069 39.929 38.000 -0.234 0.000 1.266 57 I HN 0.273 nan 8.210 nan 0.000 0.434 58 Q N 4.766 124.392 119.800 -0.291 0.000 2.340 58 Q HA 0.550 4.891 4.340 0.001 0.000 0.268 58 Q C -1.740 174.107 176.000 -0.255 0.000 1.031 58 Q CA -0.553 55.194 55.803 -0.093 0.000 0.804 58 Q CB 2.780 31.608 28.738 0.151 0.000 1.286 58 Q HN 0.404 nan 8.270 nan 0.000 0.448 59 Y N 0.057 120.402 120.300 0.074 0.000 2.509 59 Y HA 0.234 4.785 4.550 0.001 0.000 0.341 59 Y C -0.108 175.924 175.900 0.221 0.000 1.038 59 Y CA -1.077 57.036 58.100 0.021 0.000 1.089 59 Y CB 1.378 39.865 38.460 0.046 0.000 1.241 59 Y HN 0.515 nan 8.280 nan 0.000 0.468 60 D N 4.414 125.095 120.400 0.468 0.000 2.343 60 D HA 0.074 4.715 4.640 0.001 0.000 0.255 60 D C -1.650 174.887 176.300 0.395 0.000 1.187 60 D CA -1.848 52.476 54.000 0.541 0.000 0.875 60 D CB 1.576 42.777 40.800 0.669 0.000 1.136 60 D HN 0.270 nan 8.370 nan 0.000 0.469 61 P HA -0.242 nan 4.420 nan 0.000 0.218 61 P C 0.908 178.256 177.300 0.081 0.000 1.147 61 P CA 1.521 64.715 63.100 0.156 0.000 0.827 61 P CB -0.036 31.736 31.700 0.119 0.000 0.778 62 K N -1.747 118.686 120.400 0.055 0.000 2.525 62 K HA 0.029 4.350 4.320 0.001 0.000 0.192 62 K C 0.992 177.400 176.600 -0.319 0.000 1.029 62 K CA 0.691 56.890 56.287 -0.146 0.000 1.029 62 K CB -0.489 31.867 32.500 -0.239 0.000 0.814 62 K HN 0.090 nan 8.250 nan 0.000 0.503 63 F N 0.976 120.936 119.950 0.017 0.000 2.728 63 F HA 0.324 4.852 4.527 0.000 0.000 0.314 63 F C 0.605 176.290 175.800 -0.191 0.000 1.094 63 F CA -0.841 57.139 58.000 -0.034 0.000 1.217 63 F CB 0.462 39.483 39.000 0.034 0.000 1.056 63 F HN -0.191 nan 8.300 nan 0.000 0.577 64 R N 0.181 120.630 120.500 -0.086 0.000 2.570 64 R HA 0.323 4.664 4.340 0.001 0.000 0.277 64 R C 1.394 177.572 176.300 -0.203 0.000 1.039 64 R CA 1.396 57.310 56.100 -0.310 0.000 1.065 64 R CB 0.091 30.291 30.300 -0.167 0.000 0.964 64 R HN 0.450 nan 8.270 nan 0.000 0.428 65 G N 2.697 111.353 108.800 -0.240 0.000 2.417 65 G HA2 -0.391 3.570 3.960 0.001 0.000 0.233 65 G HA3 -0.391 3.570 3.960 0.001 0.000 0.233 65 G C 0.930 175.768 174.900 -0.104 0.000 1.103 65 G CA 0.688 45.706 45.100 -0.137 0.000 0.647 65 G HN 0.561 nan 8.290 nan 0.000 0.512 66 K N 1.256 121.609 120.400 -0.078 0.000 2.099 66 K HA 0.656 4.977 4.320 0.001 0.000 0.203 66 K C 1.307 177.891 176.600 -0.027 0.000 1.047 66 K CA 1.721 57.998 56.287 -0.016 0.000 0.963 66 K CB -0.124 32.419 32.500 0.072 0.000 0.759 66 K HN 1.078 nan 8.250 nan 0.000 0.451 67 A N -0.098 122.695 122.820 -0.046 0.000 2.340 67 A HA 0.640 4.961 4.320 0.001 0.000 0.331 67 A C -1.089 176.439 177.584 -0.093 0.000 1.140 67 A CA -0.613 51.384 52.037 -0.066 0.000 0.801 67 A CB 1.390 20.388 19.000 -0.004 0.000 1.234 67 A HN 0.199 nan 8.150 nan 0.000 0.469 68 T N 3.021 117.559 114.554 -0.026 0.000 2.881 68 T HA 0.475 4.826 4.350 0.001 0.000 0.291 68 T C -0.448 174.289 174.700 0.061 0.000 0.990 68 T CA -0.325 61.823 62.100 0.079 0.000 0.976 68 T CB 0.673 69.538 68.868 -0.006 0.000 0.970 68 T HN 0.424 nan 8.240 nan 0.000 0.438 69 I N 2.686 123.348 120.570 0.154 0.000 2.385 69 I HA 0.595 4.766 4.170 0.001 0.000 0.294 69 I C 0.545 176.700 176.117 0.064 0.000 0.988 69 I CA -0.384 60.932 61.300 0.026 0.000 1.265 69 I CB 1.111 39.079 38.000 -0.053 0.000 1.388 69 I HN 0.578 nan 8.210 nan 0.000 0.480 70 T N 4.303 118.925 114.554 0.115 0.000 2.956 70 T HA 0.763 5.113 4.350 0.001 0.000 0.312 70 T C -1.035 173.811 174.700 0.243 0.000 1.151 70 T CA -0.516 61.676 62.100 0.155 0.000 1.024 70 T CB 2.235 71.181 68.868 0.131 0.000 1.140 70 T HN 0.781 nan 8.240 nan 0.000 0.473 71 A N 2.103 125.032 122.820 0.182 0.000 2.398 71 A HA 0.689 5.010 4.320 0.001 0.000 0.301 71 A C -1.366 176.303 177.584 0.142 0.000 1.041 71 A CA -0.643 51.483 52.037 0.149 0.000 0.711 71 A CB 1.486 20.530 19.000 0.073 0.000 1.240 71 A HN 0.682 nan 8.150 nan 0.000 0.420 72 D N 2.368 122.858 120.400 0.150 0.000 2.477 72 D HA 0.317 4.957 4.640 0.001 0.000 0.239 72 D C 1.525 177.849 176.300 0.041 0.000 1.102 72 D CA 0.466 54.537 54.000 0.119 0.000 0.901 72 D CB 0.854 41.771 40.800 0.194 0.000 1.026 72 D HN 0.522 nan 8.370 nan 0.000 0.515 73 T N -0.237 114.330 114.554 0.022 0.000 2.803 73 T HA -0.195 4.156 4.350 0.001 0.000 0.269 73 T C 1.825 176.516 174.700 -0.015 0.000 1.052 73 T CA 1.327 63.423 62.100 -0.007 0.000 1.136 73 T CB -0.218 68.649 68.868 -0.002 0.000 0.864 73 T HN 0.191 nan 8.240 nan 0.000 0.467 74 S N 2.402 118.104 115.700 0.003 0.000 2.365 74 S HA -0.128 4.343 4.470 0.001 0.000 0.225 74 S C 2.295 176.890 174.600 -0.009 0.000 1.039 74 S CA 1.687 59.886 58.200 -0.001 0.000 1.033 74 S CB -0.565 62.642 63.200 0.012 0.000 0.887 74 S HN 0.892 nan 8.310 nan 0.000 0.447 75 S N 0.354 116.055 115.700 0.001 0.000 2.557 75 S HA 0.258 4.729 4.470 0.001 0.000 0.223 75 S C 0.444 175.009 174.600 -0.059 0.000 0.969 75 S CA 0.017 58.209 58.200 -0.013 0.000 0.927 75 S CB -0.340 62.876 63.200 0.026 0.000 0.806 75 S HN 0.349 nan 8.310 nan 0.000 0.489 76 N N 0.905 119.556 118.700 -0.082 0.000 2.735 76 N HA -0.136 4.605 4.740 0.001 0.000 0.248 76 N C -1.165 174.246 175.510 -0.164 0.000 1.083 76 N CA 1.219 54.180 53.050 -0.149 0.000 0.703 76 N CB -1.668 36.698 38.487 -0.200 0.000 1.005 76 N HN 0.572 nan 8.380 nan 0.000 0.550 77 T N -0.367 114.101 114.554 -0.144 0.000 2.861 77 T HA 0.807 5.158 4.350 0.001 0.000 0.287 77 T C -0.151 174.341 174.700 -0.346 0.000 1.003 77 T CA 0.018 61.965 62.100 -0.257 0.000 0.977 77 T CB 1.814 70.508 68.868 -0.290 0.000 0.996 77 T HN 0.353 nan 8.240 nan 0.000 0.448 78 A N 2.643 125.260 122.820 -0.338 0.000 2.311 78 A HA 0.922 5.243 4.320 0.001 0.000 0.334 78 A C -1.645 175.797 177.584 -0.236 0.000 1.139 78 A CA -0.608 51.340 52.037 -0.149 0.000 0.830 78 A CB 0.824 19.858 19.000 0.057 0.000 1.234 78 A HN 0.792 nan 8.150 nan 0.000 0.483 79 Y N -0.820 119.644 120.300 0.274 0.000 2.581 79 Y HA 0.645 5.196 4.550 0.001 0.000 0.345 79 Y C -0.670 175.049 175.900 -0.302 0.000 1.036 79 Y CA -0.879 57.256 58.100 0.059 0.000 1.042 79 Y CB 2.288 40.727 38.460 -0.035 0.000 1.289 79 Y HN 0.617 nan 8.280 nan 0.000 0.471 80 L N 2.307 123.186 121.223 -0.574 0.000 2.441 80 L HA 0.488 4.828 4.340 0.001 0.000 0.270 80 L C -1.240 175.328 176.870 -0.505 0.000 0.973 80 L CA -0.367 53.947 54.840 -0.878 0.000 0.842 80 L CB 1.515 42.457 42.059 -1.862 0.000 1.239 80 L HN 0.610 nan 8.230 nan 0.000 0.406 81 Q N 3.332 122.946 119.800 -0.310 0.000 2.215 81 Q HA 0.662 5.003 4.340 0.001 0.000 0.256 81 Q C -1.707 174.157 176.000 -0.225 0.000 0.972 81 Q CA -0.820 54.846 55.803 -0.228 0.000 0.889 81 Q CB 2.210 30.856 28.738 -0.152 0.000 1.281 81 Q HN 0.627 nan 8.270 nan 0.000 0.456 82 L N 1.883 123.101 121.223 -0.009 0.000 2.727 82 L HA 0.160 4.501 4.340 0.001 0.000 0.255 82 L C -0.410 176.470 176.870 0.015 0.000 0.983 82 L CA -0.163 54.681 54.840 0.006 0.000 0.945 82 L CB 1.231 43.289 42.059 -0.001 0.000 1.242 82 L HN 0.693 nan 8.230 nan 0.000 0.449 83 T N -2.241 112.327 114.554 0.025 0.000 2.918 83 T HA 0.415 4.766 4.350 0.001 0.000 0.283 83 T C 1.419 176.141 174.700 0.037 0.000 1.001 83 T CA 0.077 62.191 62.100 0.024 0.000 1.041 83 T CB 1.341 70.220 68.868 0.019 0.000 1.028 83 T HN 0.521 nan 8.240 nan 0.000 0.511 84 S N 0.386 116.105 115.700 0.031 0.000 2.392 84 S HA -0.234 4.237 4.470 0.001 0.000 0.232 84 S C 1.645 176.274 174.600 0.049 0.000 1.041 84 S CA 1.169 59.391 58.200 0.037 0.000 1.026 84 S CB -0.793 62.423 63.200 0.027 0.000 0.845 84 S HN 0.756 nan 8.310 nan 0.000 0.465 85 E N 1.483 121.712 120.200 0.048 0.000 2.273 85 E HA -0.160 4.191 4.350 0.001 0.000 0.198 85 E C 0.891 177.548 176.600 0.095 0.000 1.002 85 E CA 1.137 57.572 56.400 0.058 0.000 0.828 85 E CB -0.379 29.347 29.700 0.044 0.000 0.747 85 E HN 0.661 nan 8.360 nan 0.000 0.491 86 D N -0.026 120.444 120.400 0.116 0.000 2.340 86 D HA -0.018 4.623 4.640 0.001 0.000 0.220 86 D C -0.010 176.420 176.300 0.217 0.000 1.039 86 D CA 0.259 54.374 54.000 0.193 0.000 0.866 86 D CB 0.162 41.065 40.800 0.171 0.000 0.913 86 D HN -0.056 nan 8.370 nan 0.000 0.523 87 T N 1.551 116.185 114.554 0.133 0.000 2.751 87 T HA 0.470 4.821 4.350 0.001 0.000 0.290 87 T C 0.224 174.969 174.700 0.074 0.000 0.919 87 T CA -0.083 62.086 62.100 0.114 0.000 1.136 87 T CB 0.847 69.758 68.868 0.072 0.000 0.875 87 T HN 0.130 nan 8.240 nan 0.000 0.532 88 A N 3.509 126.363 122.820 0.057 0.000 2.483 88 A HA 0.742 5.062 4.320 0.001 0.000 0.306 88 A C -1.410 176.071 177.584 -0.173 0.000 1.137 88 A CA -0.649 51.317 52.037 -0.118 0.000 0.626 88 A CB 0.829 19.652 19.000 -0.296 0.000 1.352 88 A HN 0.518 nan 8.150 nan 0.000 0.508 89 V N 0.291 120.030 119.914 -0.291 0.000 2.513 89 V HA 0.595 4.716 4.120 0.001 0.000 0.299 89 V C -1.529 174.312 176.094 -0.422 0.000 1.035 89 V CA -0.224 61.942 62.300 -0.224 0.000 0.889 89 V CB 1.316 33.044 31.823 -0.158 0.000 0.988 89 V HN 0.670 nan 8.190 nan 0.000 0.440 90 Y N 3.804 124.054 120.300 -0.083 0.000 2.350 90 Y HA 0.655 5.205 4.550 0.001 0.000 0.338 90 Y C -0.521 175.360 175.900 -0.030 0.000 0.961 90 Y CA -0.558 57.578 58.100 0.061 0.000 1.100 90 Y CB 1.601 40.152 38.460 0.152 0.000 1.179 90 Y HN 0.517 nan 8.280 nan 0.000 0.454 91 Y N 1.418 121.925 120.300 0.345 0.000 2.587 91 Y HA 0.670 5.221 4.550 0.002 0.000 0.337 91 Y C 0.010 175.841 175.900 -0.116 0.000 1.065 91 Y CA -1.319 56.890 58.100 0.181 0.000 1.126 91 Y CB 1.660 40.303 38.460 0.304 0.000 1.279 91 Y HN 0.701 nan 8.280 nan 0.000 0.489 92 c N 0.386 118.849 118.600 -0.227 0.000 2.634 92 c HA 1.041 5.612 4.570 0.001 0.000 0.313 92 c C -0.419 173.339 174.090 -0.554 0.000 1.198 92 c CA -0.931 54.947 56.329 -0.752 0.000 1.605 92 c CB 0.578 42.373 42.510 -1.193 0.000 2.196 92 c HN 1.045 nan 8.230 nan 0.000 0.486 93 A N 1.328 123.769 122.820 -0.631 0.000 2.609 93 A HA 0.959 5.280 4.320 0.001 0.000 0.291 93 A C -0.617 176.731 177.584 -0.393 0.000 1.096 93 A CA -0.078 51.547 52.037 -0.686 0.000 0.684 93 A CB 1.647 19.757 19.000 -1.483 0.000 1.282 93 A HN 1.575 nan 8.150 nan 0.000 0.412 94 T N -0.389 114.008 114.554 -0.261 0.000 2.787 94 T HA 0.623 4.973 4.350 0.001 0.000 0.297 94 T C -1.646 173.015 174.700 -0.064 0.000 1.221 94 T CA -0.522 61.504 62.100 -0.123 0.000 1.006 94 T CB 1.517 70.328 68.868 -0.095 0.000 1.328 94 T HN 0.814 nan 8.240 nan 0.000 0.509 95 K N 2.277 122.655 120.400 -0.036 0.000 2.450 95 K HA 0.641 4.962 4.320 0.001 0.000 0.257 95 K C -0.041 176.520 176.600 -0.065 0.000 0.953 95 K CA -0.648 55.653 56.287 0.024 0.000 0.844 95 K CB 1.451 33.988 32.500 0.062 0.000 1.103 95 K HN 0.361 nan 8.250 nan 0.000 0.429 96 V N 4.107 123.984 119.914 -0.060 0.000 2.492 96 V HA 0.051 4.172 4.120 0.001 0.000 0.241 96 V C 0.738 176.741 176.094 -0.152 0.000 1.041 96 V CA 0.448 62.652 62.300 -0.159 0.000 1.057 96 V CB 0.065 31.789 31.823 -0.165 0.000 0.711 96 V HN 0.664 nan 8.190 nan 0.000 0.468 97 I N -0.587 119.825 120.570 -0.262 0.000 2.472 97 I HA 0.171 4.342 4.170 0.001 0.000 0.290 97 I C -0.097 175.720 176.117 -0.500 0.000 1.016 97 I CA -1.046 59.979 61.300 -0.459 0.000 1.348 97 I CB 0.271 37.825 38.000 -0.743 0.000 1.417 97 I HN 0.161 nan 8.210 nan 0.000 0.521 98 Y N 7.042 127.091 120.300 -0.417 0.000 2.570 98 Y HA 0.122 4.673 4.550 0.001 0.000 0.336 98 Y C 0.298 176.042 175.900 -0.260 0.000 1.284 98 Y CA -0.253 57.683 58.100 -0.275 0.000 1.761 98 Y CB -0.668 37.697 38.460 -0.158 0.000 1.724 98 Y HN 0.471 nan 8.280 nan 0.000 0.455 99 Y N 1.238 121.439 120.300 -0.165 0.000 2.271 99 Y HA -0.161 4.389 4.550 0.000 0.000 0.244 99 Y C 1.390 177.122 175.900 -0.280 0.000 1.040 99 Y CA 1.188 59.182 58.100 -0.176 0.000 1.040 99 Y CB -0.462 37.920 38.460 -0.131 0.000 1.009 99 Y HN 0.217 nan 8.280 nan 0.000 0.478 100 M N 2.284 121.943 119.600 0.099 0.000 2.319 100 M HA 0.056 4.536 4.480 0.001 0.000 0.343 100 M C 0.116 176.548 176.300 0.220 0.000 1.364 100 M CA -0.222 55.145 55.300 0.113 0.000 1.292 100 M CB 0.444 33.056 32.600 0.021 0.000 1.432 100 M HN 0.398 nan 8.290 nan 0.000 0.448 101 D N 1.641 122.118 120.400 0.128 0.000 2.323 101 D HA -0.100 4.541 4.640 0.001 0.000 0.209 101 D C -0.453 175.732 176.300 -0.192 0.000 0.973 101 D CA 1.067 55.059 54.000 -0.013 0.000 0.874 101 D CB 0.009 40.799 40.800 -0.017 0.000 0.930 101 D HN 0.352 nan 8.370 nan 0.000 0.521 102 Y N -1.293 119.075 120.300 0.113 0.000 2.406 102 Y HA 0.464 5.015 4.550 0.001 0.000 0.340 102 Y C -0.929 174.982 175.900 0.019 0.000 0.975 102 Y CA -1.162 57.006 58.100 0.114 0.000 1.056 102 Y CB 1.516 39.969 38.460 -0.012 0.000 1.210 102 Y HN -0.232 nan 8.280 nan 0.000 0.448 103 W N 0.962 122.329 121.300 0.113 0.000 2.936 103 W HA 0.691 5.351 4.660 0.000 0.000 0.338 103 W C 0.328 176.923 176.519 0.127 0.000 1.121 103 W CA -1.101 56.286 57.345 0.070 0.000 1.209 103 W CB 1.687 31.133 29.460 -0.023 0.000 1.420 103 W HN 0.686 nan 8.180 nan 0.000 0.516 104 G N 0.466 109.452 108.800 0.309 0.000 2.588 104 G HA2 0.220 4.181 3.960 0.001 0.000 0.278 104 G HA3 0.220 4.181 3.960 0.001 0.000 0.278 104 G C 0.097 175.233 174.900 0.395 0.000 1.307 104 G CA -0.216 45.038 45.100 0.257 0.000 1.016 104 G HN 0.459 nan 8.290 nan 0.000 0.503 105 Q N -0.977 118.980 119.800 0.261 0.000 2.360 105 Q HA 0.371 4.712 4.340 0.001 0.000 0.202 105 Q C 0.868 176.969 176.000 0.168 0.000 0.915 105 Q CA 0.954 56.912 55.803 0.259 0.000 0.943 105 Q CB -0.145 28.686 28.738 0.156 0.000 1.064 105 Q HN 1.425 nan 8.270 nan 0.000 0.511 106 G N -0.637 108.157 108.800 -0.010 0.000 2.712 106 G HA2 -0.118 3.842 3.960 0.001 0.000 0.686 106 G HA3 -0.118 3.842 3.960 0.001 0.000 0.686 106 G C -0.774 174.057 174.900 -0.115 0.000 1.181 106 G CA -0.403 44.461 45.100 -0.394 0.000 0.762 106 G HN 0.090 nan 8.290 nan 0.000 0.641 107 T N 2.064 116.586 114.554 -0.054 0.000 2.840 107 T HA 0.644 4.995 4.350 0.001 0.000 0.287 107 T C 0.289 175.051 174.700 0.102 0.000 0.991 107 T CA -0.195 61.944 62.100 0.066 0.000 0.964 107 T CB 1.603 70.557 68.868 0.144 0.000 0.954 107 T HN 0.783 nan 8.240 nan 0.000 0.438 108 T N 3.853 118.449 114.554 0.070 0.000 2.856 108 T HA 0.522 4.872 4.350 0.001 0.000 0.292 108 T C -0.351 174.422 174.700 0.121 0.000 0.980 108 T CA -0.419 61.731 62.100 0.084 0.000 1.091 108 T CB 0.474 69.370 68.868 0.045 0.000 0.936 108 T HN 0.258 nan 8.240 nan 0.000 0.503 109 L N 3.454 124.781 121.223 0.173 0.000 2.349 109 L HA 0.425 4.766 4.340 0.001 0.000 0.278 109 L C -0.132 176.808 176.870 0.117 0.000 0.996 109 L CA -0.227 54.706 54.840 0.155 0.000 0.825 109 L CB 1.945 44.148 42.059 0.239 0.000 1.243 109 L HN 0.642 nan 8.230 nan 0.000 0.412 110 T N 3.471 118.069 114.554 0.073 0.000 2.874 110 T HA 0.434 4.784 4.350 0.001 0.000 0.321 110 T C -0.185 174.543 174.700 0.046 0.000 1.075 110 T CA -0.442 61.691 62.100 0.056 0.000 0.966 110 T CB 0.900 69.793 68.868 0.041 0.000 1.001 110 T HN 0.162 nan 8.240 nan 0.000 0.476 111 V N 3.411 123.355 119.914 0.049 0.000 2.583 111 V HA 0.425 4.546 4.120 0.001 0.000 0.287 111 V C 0.550 176.661 176.094 0.027 0.000 1.051 111 V CA -0.205 62.117 62.300 0.036 0.000 1.010 111 V CB 1.292 33.139 31.823 0.040 0.000 0.988 111 V HN 0.905 nan 8.190 nan 0.000 0.478 112 S N 0.000 115.712 115.700 0.019 0.000 2.498 112 S HA 0.000 4.471 4.470 0.001 0.000 0.327 112 S CA 0.000 58.209 58.200 0.016 0.000 1.107 112 S CB 0.000 63.208 63.200 0.013 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517