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 2jgs_1_A DATA FIRST_RESID 4 DATA SEQUENCE ESPLHGTQNT INKRTQPTFG FTVNWKFSES TTVFTGQcFI DXXXKEVLKT DATA SEQUENCE MWLLRSSVND IGDDWKATRV GIMIFTRXXX XXXXXXXXXX XXcSLTGKWT DATA SEQUENCE NDLGSNMTIG AVNSRGEFTG TYITAVT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.726 176.600 0.210 0.000 1.382 4 E CA 0.000 56.524 56.400 0.207 0.000 0.976 4 E CB 0.000 29.767 29.700 0.112 0.000 0.812 5 S N 2.003 117.824 115.700 0.201 0.000 2.513 5 S HA 0.628 5.098 4.470 0.000 0.000 0.299 5 S C -2.624 171.959 174.600 -0.028 0.000 1.087 5 S CA -1.308 56.938 58.200 0.077 0.000 1.012 5 S CB 1.669 64.885 63.200 0.028 0.000 1.044 5 S HN 0.297 nan 8.310 nan 0.000 0.485 6 P HA 0.387 nan 4.420 nan 0.000 0.279 6 P C -1.211 175.953 177.300 -0.226 0.000 1.239 6 P CA -0.602 62.413 63.100 -0.143 0.000 0.789 6 P CB 0.456 32.134 31.700 -0.037 0.000 0.933 7 L N 1.203 122.215 121.223 -0.352 0.000 2.323 7 L HA 0.791 5.131 4.340 0.000 0.000 0.265 7 L C -0.805 175.718 176.870 -0.577 0.000 1.012 7 L CA -0.702 53.967 54.840 -0.284 0.000 0.820 7 L CB 1.739 43.651 42.059 -0.244 0.000 1.334 7 L HN 0.305 nan 8.230 nan 0.000 0.427 8 H N 0.480 119.507 119.070 -0.072 0.000 3.017 8 H HA 0.815 5.372 4.556 0.000 0.000 0.340 8 H C -0.135 175.044 175.328 -0.247 0.000 1.014 8 H CA -0.069 55.876 56.048 -0.172 0.000 1.341 8 H CB 1.945 31.633 29.762 -0.124 0.000 1.739 8 H HN 1.116 nan 8.280 nan 0.000 0.506 9 G N 0.446 108.881 108.800 -0.608 0.000 2.815 9 G HA2 0.634 4.594 3.960 0.000 0.000 0.305 9 G HA3 0.634 4.594 3.960 0.000 0.000 0.305 9 G C -1.087 173.261 174.900 -0.919 0.000 1.277 9 G CA -0.399 44.286 45.100 -0.691 0.000 0.795 9 G HN 0.721 nan 8.290 nan 0.000 0.528 10 T N -2.682 111.619 114.554 -0.422 0.000 2.923 10 T HA 0.656 5.006 4.350 0.000 0.000 0.311 10 T C -1.132 173.781 174.700 0.355 0.000 1.183 10 T CA -0.561 61.512 62.100 -0.045 0.000 1.020 10 T CB 2.143 71.012 68.868 0.002 0.000 1.165 10 T HN 0.708 nan 8.240 nan 0.000 0.482 11 Q N 2.076 122.114 119.800 0.396 0.000 2.312 11 Q HA 0.341 4.681 4.340 0.000 0.000 0.263 11 Q C -0.580 175.539 176.000 0.198 0.000 0.995 11 Q CA -0.842 55.176 55.803 0.358 0.000 0.853 11 Q CB 1.373 30.283 28.738 0.288 0.000 1.300 11 Q HN 0.766 nan 8.270 nan 0.000 0.448 12 N N 1.633 120.431 118.700 0.164 0.000 2.483 12 N HA -0.004 4.737 4.740 0.000 0.000 0.264 12 N C 0.027 175.583 175.510 0.076 0.000 1.197 12 N CA 0.744 53.852 53.050 0.096 0.000 0.927 12 N CB 1.063 39.592 38.487 0.069 0.000 1.065 12 N HN 0.775 nan 8.380 nan 0.000 0.461 13 T N 0.479 115.069 114.554 0.059 0.000 3.044 13 T HA 0.240 4.590 4.350 0.000 0.000 0.260 13 T C 0.953 175.673 174.700 0.033 0.000 1.019 13 T CA -0.436 61.692 62.100 0.046 0.000 0.921 13 T CB 0.186 69.081 68.868 0.045 0.000 1.053 13 T HN 0.287 nan 8.240 nan 0.000 0.533 14 I N 3.954 124.543 120.570 0.031 0.000 2.618 14 I HA 0.197 4.367 4.170 0.000 0.000 0.284 14 I C 0.641 176.770 176.117 0.020 0.000 1.146 14 I CA 0.120 61.434 61.300 0.023 0.000 1.425 14 I CB -0.980 37.033 38.000 0.020 0.000 1.383 14 I HN 0.386 nan 8.210 nan 0.000 0.562 15 N N 4.964 123.674 118.700 0.018 0.000 4.307 15 N HA -0.237 4.503 4.740 0.000 0.000 0.264 15 N C 1.128 176.648 175.510 0.017 0.000 0.892 15 N CA 0.487 53.546 53.050 0.016 0.000 0.997 15 N CB -0.516 37.980 38.487 0.015 0.000 0.808 15 N HN 0.430 nan 8.380 nan 0.000 0.600 16 K N 1.158 121.567 120.400 0.016 0.000 1.987 16 K HA -0.199 4.121 4.320 0.000 0.000 0.232 16 K C 0.856 177.467 176.600 0.017 0.000 1.034 16 K CA 1.768 58.065 56.287 0.016 0.000 1.013 16 K CB -0.409 32.101 32.500 0.017 0.000 0.736 16 K HN 0.478 nan 8.250 nan 0.000 0.446 17 R N 0.778 121.288 120.500 0.017 0.000 2.393 17 R HA 0.075 4.415 4.340 0.000 0.000 0.310 17 R C 1.238 177.545 176.300 0.012 0.000 0.968 17 R CA 0.096 56.205 56.100 0.013 0.000 0.867 17 R CB 1.385 31.690 30.300 0.009 0.000 1.124 17 R HN 0.335 nan 8.270 nan 0.000 0.450 18 T N 1.814 116.377 114.554 0.015 0.000 2.881 18 T HA -0.122 4.228 4.350 0.000 0.000 0.270 18 T C 0.323 175.027 174.700 0.008 0.000 1.068 18 T CA 1.514 63.625 62.100 0.018 0.000 1.131 18 T CB 0.268 69.155 68.868 0.031 0.000 0.871 18 T HN 0.558 nan 8.240 nan 0.000 0.479 19 Q N 2.239 122.028 119.800 -0.018 0.000 2.965 19 Q HA 0.317 4.657 4.340 0.000 0.000 0.288 19 Q C -2.767 173.168 176.000 -0.107 0.000 0.974 19 Q CA -1.985 53.766 55.803 -0.087 0.000 0.849 19 Q CB 1.924 30.573 28.738 -0.148 0.000 1.280 19 Q HN 0.426 nan 8.270 nan 0.000 0.441 20 P HA -0.032 nan 4.420 nan 0.000 0.272 20 P C 0.188 177.518 177.300 0.050 0.000 1.223 20 P CA 0.103 63.212 63.100 0.016 0.000 0.784 20 P CB 1.002 32.739 31.700 0.062 0.000 0.923 21 T N -0.090 114.488 114.554 0.039 0.000 2.849 21 T HA 0.633 4.983 4.350 0.000 0.000 0.284 21 T C -0.036 174.779 174.700 0.193 0.000 1.004 21 T CA -0.240 61.870 62.100 0.017 0.000 1.021 21 T CB 0.150 68.984 68.868 -0.056 0.000 1.013 21 T HN 0.487 nan 8.240 nan 0.000 0.527 22 F N -2.468 117.521 119.950 0.065 0.000 2.779 22 F HA 0.823 5.350 4.527 -0.000 0.000 0.316 22 F C -0.558 175.341 175.800 0.165 0.000 1.164 22 F CA -1.117 56.978 58.000 0.158 0.000 0.924 22 F CB 1.102 40.234 39.000 0.222 0.000 1.348 22 F HN 0.970 nan 8.300 nan 0.000 0.467 23 G N 0.328 109.395 108.800 0.445 0.000 2.733 23 G HA2 0.697 4.657 3.960 0.000 0.000 0.297 23 G HA3 0.697 4.657 3.960 0.000 0.000 0.297 23 G C -2.208 172.972 174.900 0.465 0.000 1.422 23 G CA -0.782 44.466 45.100 0.246 0.000 0.942 23 G HN 1.269 nan 8.290 nan 0.000 0.510 24 F N -1.288 118.838 119.950 0.293 0.000 2.662 24 F HA 0.865 5.392 4.527 -0.000 0.000 0.312 24 F C -0.601 175.286 175.800 0.146 0.000 1.113 24 F CA -1.276 56.813 58.000 0.149 0.000 0.951 24 F CB 1.631 40.734 39.000 0.171 0.000 1.344 24 F HN 0.425 nan 8.300 nan 0.000 0.462 25 T N 1.945 116.677 114.554 0.295 0.000 2.792 25 T HA 0.590 4.940 4.350 0.000 0.000 0.280 25 T C -0.953 173.819 174.700 0.121 0.000 0.990 25 T CA -0.606 61.582 62.100 0.146 0.000 0.960 25 T CB 1.606 70.514 68.868 0.066 0.000 0.939 25 T HN 0.577 nan 8.240 nan 0.000 0.439 26 V N 4.126 124.006 119.914 -0.058 0.000 2.383 26 V HA 0.369 4.489 4.120 0.000 0.000 0.275 26 V C 0.344 176.062 176.094 -0.627 0.000 1.036 26 V CA -0.941 61.087 62.300 -0.453 0.000 0.889 26 V CB 1.101 32.316 31.823 -1.012 0.000 0.985 26 V HN 0.754 nan 8.190 nan 0.000 0.459 27 N N 5.065 123.516 118.700 -0.414 0.000 2.645 27 N HA 0.214 4.954 4.740 0.000 0.000 0.233 27 N C -0.590 174.735 175.510 -0.309 0.000 1.058 27 N CA -0.551 52.335 53.050 -0.273 0.000 0.942 27 N CB 0.259 38.695 38.487 -0.084 0.000 1.210 27 N HN 0.588 nan 8.380 nan 0.000 0.512 28 W N 3.077 124.272 121.300 -0.175 0.000 2.264 28 W HA 0.127 4.787 4.660 0.000 0.000 0.331 28 W C 1.427 177.727 176.519 -0.364 0.000 1.364 28 W CA -0.659 56.448 57.345 -0.397 0.000 1.253 28 W CB 0.707 29.780 29.460 -0.645 0.000 1.215 28 W HN 0.206 nan 8.180 nan 0.000 0.561 29 K N 2.923 123.258 120.400 -0.109 0.000 2.374 29 K HA 0.066 4.386 4.320 0.000 0.000 0.196 29 K C 0.605 177.253 176.600 0.080 0.000 1.023 29 K CA 0.242 56.536 56.287 0.012 0.000 1.103 29 K CB -0.072 32.490 32.500 0.102 0.000 0.848 29 K HN 0.617 nan 8.250 nan 0.000 0.528 30 F N -1.870 118.180 119.950 0.167 0.000 2.798 30 F HA 0.349 4.877 4.527 0.000 0.000 0.328 30 F C 0.401 176.240 175.800 0.065 0.000 1.098 30 F CA -0.960 57.098 58.000 0.096 0.000 1.172 30 F CB 0.095 39.140 39.000 0.075 0.000 1.072 30 F HN -0.181 nan 8.300 nan 0.000 0.555 31 S N 0.807 116.453 115.700 -0.090 0.000 2.627 31 S HA 0.346 4.816 4.470 0.000 0.000 0.283 31 S C 0.191 174.785 174.600 -0.011 0.000 1.127 31 S CA -0.222 57.967 58.200 -0.018 0.000 0.863 31 S CB 1.540 64.680 63.200 -0.099 0.000 1.121 31 S HN 0.402 nan 8.310 nan 0.000 0.479 32 E N 1.099 121.307 120.200 0.013 0.000 2.465 32 E HA 0.178 4.528 4.350 0.000 0.000 0.191 32 E C 0.378 177.000 176.600 0.036 0.000 1.053 32 E CA -0.201 56.212 56.400 0.021 0.000 0.869 32 E CB 0.018 29.727 29.700 0.015 0.000 0.977 32 E HN 0.542 nan 8.360 nan 0.000 0.483 33 S N 0.264 115.996 115.700 0.055 0.000 2.681 33 S HA 0.483 4.953 4.470 0.000 0.000 0.270 33 S C 0.092 174.828 174.600 0.225 0.000 1.209 33 S CA -0.593 57.666 58.200 0.097 0.000 0.988 33 S CB 1.580 64.805 63.200 0.043 0.000 1.006 33 S HN 0.062 nan 8.310 nan 0.000 0.558 34 T N 0.973 115.648 114.554 0.201 0.000 2.912 34 T HA 0.611 4.961 4.350 0.000 0.000 0.299 34 T C -0.998 173.814 174.700 0.186 0.000 1.052 34 T CA -0.529 61.662 62.100 0.151 0.000 0.996 34 T CB 1.845 70.735 68.868 0.037 0.000 1.070 34 T HN 0.680 nan 8.240 nan 0.000 0.465 35 T N 2.214 116.867 114.554 0.164 0.000 2.856 35 T HA 0.690 5.040 4.350 0.000 0.000 0.283 35 T C -0.184 174.517 174.700 0.001 0.000 1.008 35 T CA -0.719 61.447 62.100 0.111 0.000 0.997 35 T CB 1.317 70.321 68.868 0.227 0.000 0.992 35 T HN 0.606 nan 8.240 nan 0.000 0.454 36 V N 0.453 120.328 119.914 -0.063 0.000 2.628 36 V HA 0.829 4.949 4.120 0.000 0.000 0.306 36 V C -1.198 174.772 176.094 -0.207 0.000 1.045 36 V CA -1.084 61.179 62.300 -0.062 0.000 0.905 36 V CB 1.131 32.933 31.823 -0.035 0.000 0.997 36 V HN 0.769 nan 8.190 nan 0.000 0.436 37 F N 1.543 121.294 119.950 -0.330 0.000 2.508 37 F HA 0.787 5.314 4.527 -0.000 0.000 0.325 37 F C 0.462 176.057 175.800 -0.341 0.000 1.090 37 F CA -0.343 57.454 58.000 -0.337 0.000 0.945 37 F CB 2.487 41.006 39.000 -0.803 0.000 1.156 37 F HN 0.743 nan 8.300 nan 0.000 0.463 38 T N 1.267 115.774 114.554 -0.079 0.000 2.909 38 T HA 0.821 5.171 4.350 0.000 0.000 0.299 38 T C -0.399 174.076 174.700 -0.376 0.000 1.073 38 T CA -0.126 61.818 62.100 -0.260 0.000 0.999 38 T CB 1.561 70.327 68.868 -0.169 0.000 1.098 38 T HN 0.990 nan 8.240 nan 0.000 0.477 39 G N 1.867 110.182 108.800 -0.809 0.000 2.435 39 G HA2 0.506 4.466 3.960 0.000 0.000 0.228 39 G HA3 0.506 4.466 3.960 0.000 0.000 0.228 39 G C -1.832 172.679 174.900 -0.648 0.000 1.198 39 G CA -0.436 44.332 45.100 -0.554 0.000 0.948 39 G HN 0.810 nan 8.290 nan 0.000 0.487 40 Q N -1.365 118.308 119.800 -0.210 0.000 2.379 40 Q HA 0.530 4.870 4.340 0.000 0.000 0.278 40 Q C -1.583 174.418 176.000 0.002 0.000 1.068 40 Q CA -0.691 55.027 55.803 -0.142 0.000 0.816 40 Q CB 2.604 31.090 28.738 -0.420 0.000 1.387 40 Q HN 0.760 nan 8.270 nan 0.000 0.413 41 c N 4.401 122.982 118.600 -0.031 0.000 2.281 41 c HA 0.595 5.165 4.570 0.000 0.000 0.336 41 c C -0.963 173.016 174.090 -0.186 0.000 1.217 41 c CA -0.329 55.995 56.329 -0.007 0.000 1.730 41 c CB -1.319 41.189 42.510 -0.003 0.000 2.338 41 c HN 0.655 nan 8.230 nan 0.000 0.521 42 F N 5.305 125.340 119.950 0.141 0.000 2.425 42 F HA 0.665 5.192 4.527 0.000 0.000 0.331 42 F C 0.303 176.175 175.800 0.120 0.000 1.085 42 F CA -0.664 57.406 58.000 0.117 0.000 1.028 42 F CB 1.088 40.150 39.000 0.104 0.000 1.177 42 F HN 0.381 nan 8.300 nan 0.000 0.487 43 I N 2.224 122.962 120.570 0.280 0.000 2.569 43 I HA 0.428 4.598 4.170 0.000 0.000 0.290 43 I C -1.674 174.536 176.117 0.155 0.000 1.088 43 I CA -0.143 61.271 61.300 0.190 0.000 1.047 43 I CB 1.591 39.669 38.000 0.130 0.000 1.237 43 I HN 0.660 nan 8.210 nan 0.000 0.421 49 E N 2.346 122.640 120.200 0.156 0.000 2.191 49 E HA 0.443 4.793 4.350 0.000 0.000 0.278 49 E C -0.686 176.147 176.600 0.388 0.000 0.972 49 E CA -1.000 55.561 56.400 0.269 0.000 0.804 49 E CB 2.221 32.092 29.700 0.285 0.000 1.110 49 E HN 0.367 nan 8.360 nan 0.000 0.394 50 V N 0.604 120.759 119.914 0.402 0.000 2.760 50 V HA 0.524 4.644 4.120 0.000 0.000 0.309 50 V C -0.966 175.326 176.094 0.330 0.000 1.077 50 V CA -1.051 61.487 62.300 0.397 0.000 0.910 50 V CB 1.343 33.342 31.823 0.294 0.000 1.008 50 V HN 0.539 nan 8.190 nan 0.000 0.424 51 L N 4.005 125.348 121.223 0.200 0.000 2.265 51 L HA 0.594 4.934 4.340 0.000 0.000 0.289 51 L C 0.125 177.227 176.870 0.388 0.000 1.033 51 L CA -0.540 54.425 54.840 0.207 0.000 0.814 51 L CB 1.312 43.313 42.059 -0.096 0.000 1.203 51 L HN 0.662 nan 8.230 nan 0.000 0.423 52 K N 3.094 123.751 120.400 0.428 0.000 2.263 52 K HA 0.460 4.780 4.320 0.000 0.000 0.272 52 K C -0.102 176.671 176.600 0.289 0.000 1.033 52 K CA -0.403 56.091 56.287 0.345 0.000 0.884 52 K CB 1.756 34.457 32.500 0.335 0.000 1.107 52 K HN 0.654 nan 8.250 nan 0.000 0.460 53 T N 0.254 114.990 114.554 0.304 0.000 2.916 53 T HA 0.629 4.979 4.350 0.000 0.000 0.292 53 T C -0.124 174.690 174.700 0.190 0.000 1.055 53 T CA -0.981 61.278 62.100 0.265 0.000 1.009 53 T CB 1.378 70.574 68.868 0.546 0.000 1.118 53 T HN 0.357 nan 8.240 nan 0.000 0.497 54 M N 2.299 121.942 119.600 0.072 0.000 2.598 54 M HA 0.620 5.100 4.480 0.000 0.000 0.317 54 M C -1.089 175.174 176.300 -0.062 0.000 1.179 54 M CA -0.870 54.385 55.300 -0.075 0.000 0.936 54 M CB 2.339 34.851 32.600 -0.147 0.000 1.713 54 M HN 0.808 nan 8.290 nan 0.000 0.460 55 W N 1.762 122.929 121.300 -0.221 0.000 2.962 55 W HA 0.744 5.404 4.660 -0.000 0.000 0.341 55 W C -2.645 173.699 176.519 -0.291 0.000 1.155 55 W CA -1.005 56.076 57.345 -0.440 0.000 1.165 55 W CB 0.819 29.692 29.460 -0.978 0.000 1.435 55 W HN 0.495 nan 8.180 nan 0.000 0.546 56 L N 3.817 125.100 121.223 0.101 0.000 2.349 56 L HA 0.373 4.713 4.340 0.000 0.000 0.278 56 L C -0.712 176.281 176.870 0.206 0.000 0.996 56 L CA -1.026 53.890 54.840 0.126 0.000 0.825 56 L CB 1.759 43.827 42.059 0.014 0.000 1.243 56 L HN 0.303 nan 8.230 nan 0.000 0.412 57 L N 4.577 125.986 121.223 0.311 0.000 2.265 57 L HA 0.524 4.864 4.340 0.000 0.000 0.289 57 L C -0.266 176.664 176.870 0.100 0.000 1.033 57 L CA -0.278 54.659 54.840 0.162 0.000 0.814 57 L CB 1.086 43.200 42.059 0.090 0.000 1.203 57 L HN 0.514 nan 8.230 nan 0.000 0.423 58 R N 3.444 123.988 120.500 0.073 0.000 2.229 58 R HA 0.592 4.933 4.340 0.000 0.000 0.332 58 R C -0.826 175.489 176.300 0.026 0.000 0.989 58 R CA -0.064 56.059 56.100 0.039 0.000 0.842 58 R CB 0.816 31.134 30.300 0.031 0.000 1.119 58 R HN 0.776 nan 8.270 nan 0.000 0.456 59 S N 1.996 117.694 115.700 -0.005 0.000 2.610 59 S HA 0.253 4.723 4.470 0.000 0.000 0.273 59 S C -0.429 174.156 174.600 -0.024 0.000 1.274 59 S CA -0.600 57.588 58.200 -0.021 0.000 1.023 59 S CB 1.354 64.525 63.200 -0.048 0.000 0.962 59 S HN 0.681 nan 8.310 nan 0.000 0.523 60 S N 1.747 117.435 115.700 -0.019 0.000 2.523 60 S HA 0.474 4.944 4.470 0.000 0.000 0.275 60 S C -0.207 174.372 174.600 -0.035 0.000 1.281 60 S CA -0.773 57.416 58.200 -0.019 0.000 1.050 60 S CB -0.245 62.950 63.200 -0.008 0.000 0.937 60 S HN 0.634 nan 8.310 nan 0.000 0.492 61 V N 3.129 123.019 119.914 -0.039 0.000 2.815 61 V HA 0.567 4.687 4.120 0.000 0.000 0.314 61 V C 0.578 176.656 176.094 -0.027 0.000 1.064 61 V CA -0.789 61.483 62.300 -0.048 0.000 0.952 61 V CB 1.398 33.174 31.823 -0.078 0.000 1.020 61 V HN 0.949 nan 8.190 nan 0.000 0.439 62 N N 0.722 119.408 118.700 -0.023 0.000 2.416 62 N HA 0.042 4.783 4.740 0.000 0.000 0.177 62 N C -0.103 175.406 175.510 -0.003 0.000 1.036 62 N CA 0.633 53.677 53.050 -0.010 0.000 0.901 62 N CB 0.282 38.765 38.487 -0.007 0.000 0.976 62 N HN 0.871 nan 8.380 nan 0.000 0.444 63 D N -0.166 120.233 120.400 -0.003 0.000 2.732 63 D HA 0.121 4.761 4.640 0.000 0.000 0.229 63 D C 0.369 176.678 176.300 0.014 0.000 1.152 63 D CA -0.530 53.476 54.000 0.010 0.000 0.854 63 D CB 2.187 42.999 40.800 0.020 0.000 1.590 63 D HN -0.100 nan 8.370 nan 0.000 0.468 64 I N 2.286 122.871 120.570 0.024 0.000 2.567 64 I HA -0.097 4.073 4.170 0.000 0.000 0.257 64 I C 1.886 178.041 176.117 0.063 0.000 1.184 64 I CA 1.365 62.685 61.300 0.033 0.000 1.451 64 I CB 0.106 38.124 38.000 0.031 0.000 1.089 64 I HN 0.559 nan 8.210 nan 0.000 0.441 65 G N -0.143 108.701 108.800 0.074 0.000 2.470 65 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 65 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 65 G C 1.055 176.075 174.900 0.201 0.000 1.121 65 G CA 0.886 46.062 45.100 0.127 0.000 0.766 65 G HN 0.374 nan 8.290 nan 0.000 0.553 66 D N -0.551 119.894 120.400 0.075 0.000 2.369 66 D HA 0.063 4.703 4.640 0.000 0.000 0.211 66 D C 1.586 177.751 176.300 -0.224 0.000 1.077 66 D CA 0.031 53.982 54.000 -0.082 0.000 0.842 66 D CB 0.247 40.986 40.800 -0.102 0.000 0.947 66 D HN 0.288 nan 8.370 nan 0.000 0.509 67 D N 0.410 120.783 120.400 -0.045 0.000 2.182 67 D HA -0.172 4.468 4.640 0.000 0.000 0.201 67 D C 1.996 178.264 176.300 -0.054 0.000 0.986 67 D CA 0.988 54.962 54.000 -0.042 0.000 0.847 67 D CB -0.022 40.798 40.800 0.034 0.000 0.942 67 D HN 0.354 nan 8.370 nan 0.000 0.467 68 W N 1.713 123.014 121.300 0.002 0.000 2.392 68 W HA -0.137 4.522 4.660 -0.000 0.000 0.279 68 W C 0.863 177.383 176.519 0.001 0.000 1.225 68 W CA 1.013 58.358 57.345 -0.000 0.000 1.233 68 W CB -0.681 28.778 29.460 -0.002 0.000 1.122 68 W HN 0.163 nan 8.180 nan 0.000 0.561 69 K N 0.283 120.137 120.400 -0.909 0.000 2.440 69 K HA 0.553 4.873 4.320 0.000 0.000 0.206 69 K C 1.426 177.778 176.600 -0.414 0.000 1.025 69 K CA 0.528 56.277 56.287 -0.897 0.000 1.135 69 K CB 0.228 31.718 32.500 -1.683 0.000 0.856 69 K HN -0.049 nan 8.250 nan 0.000 0.502 70 A N 0.818 123.483 122.820 -0.258 0.000 2.238 70 A HA 0.127 4.447 4.320 0.000 0.000 0.210 70 A C 0.163 177.703 177.584 -0.074 0.000 1.179 70 A CA 0.165 52.110 52.037 -0.153 0.000 0.827 70 A CB 0.175 19.105 19.000 -0.116 0.000 0.856 70 A HN 0.247 nan 8.150 nan 0.000 0.488 71 T N 0.815 115.338 114.554 -0.052 0.000 2.840 71 T HA 0.518 4.869 4.350 0.000 0.000 0.287 71 T C -0.365 174.343 174.700 0.015 0.000 0.991 71 T CA -0.470 61.628 62.100 -0.003 0.000 0.964 71 T CB 1.385 70.254 68.868 0.003 0.000 0.954 71 T HN 0.375 nan 8.240 nan 0.000 0.438 72 R N 1.208 121.749 120.500 0.068 0.000 2.643 72 R HA 0.849 5.189 4.340 0.000 0.000 0.272 72 R C -0.792 175.540 176.300 0.052 0.000 0.995 72 R CA -0.866 55.288 56.100 0.091 0.000 1.032 72 R CB 1.784 32.195 30.300 0.184 0.000 1.126 72 R HN 0.404 nan 8.270 nan 0.000 0.505 73 V N 0.433 120.244 119.914 -0.172 0.000 2.962 73 V HA 0.942 5.062 4.120 0.000 0.000 0.313 73 V C -0.596 174.852 176.094 -1.076 0.000 1.099 73 V CA -0.101 61.869 62.300 -0.550 0.000 0.971 73 V CB 1.953 33.580 31.823 -0.327 0.000 1.028 73 V HN 0.922 nan 8.190 nan 0.000 0.430 74 G N 4.113 111.817 108.800 -1.826 0.000 2.490 74 G HA2 0.562 4.522 3.960 0.000 0.000 0.308 74 G HA3 0.562 4.522 3.960 0.000 0.000 0.308 74 G C -1.530 172.611 174.900 -1.265 0.000 1.286 74 G CA -0.146 44.092 45.100 -1.436 0.000 0.825 74 G HN 1.476 nan 8.290 nan 0.000 0.479 75 I N -2.807 117.464 120.570 -0.498 0.000 2.910 75 I HA 0.984 5.154 4.170 0.000 0.000 0.310 75 I C -0.455 175.845 176.117 0.305 0.000 1.043 75 I CA -1.400 59.835 61.300 -0.108 0.000 1.053 75 I CB 2.400 40.377 38.000 -0.038 0.000 1.242 75 I HN 0.698 nan 8.210 nan 0.000 0.452 76 M N 4.161 123.960 119.600 0.332 0.000 2.294 76 M HA 0.582 5.062 4.480 0.000 0.000 0.280 76 M C -2.160 174.181 176.300 0.067 0.000 1.085 76 M CA -0.114 55.317 55.300 0.219 0.000 0.969 76 M CB 1.814 34.618 32.600 0.340 0.000 1.770 76 M HN 0.617 nan 8.290 nan 0.000 0.485 77 I N 4.880 125.418 120.570 -0.054 0.000 2.359 77 I HA 0.477 4.648 4.170 0.000 0.000 0.294 77 I C -1.212 174.848 176.117 -0.095 0.000 0.987 77 I CA -0.395 60.927 61.300 0.036 0.000 1.225 77 I CB 1.165 39.214 38.000 0.082 0.000 1.366 77 I HN 0.555 nan 8.210 nan 0.000 0.466 78 F N 3.105 123.162 119.950 0.179 0.000 2.492 78 F HA 0.640 5.167 4.527 0.000 0.000 0.327 78 F C 0.610 176.612 175.800 0.337 0.000 1.079 78 F CA -0.550 57.578 58.000 0.214 0.000 0.967 78 F CB 2.205 41.265 39.000 0.100 0.000 1.169 78 F HN 0.406 nan 8.300 nan 0.000 0.472 79 T N -0.914 113.995 114.554 0.591 0.000 2.887 79 T HA 0.583 4.934 4.350 0.000 0.000 0.292 79 T C 0.010 174.936 174.700 0.377 0.000 1.087 79 T CA -1.269 61.125 62.100 0.490 0.000 1.009 79 T CB 1.689 70.710 68.868 0.254 0.000 1.203 79 T HN 0.311 nan 8.240 nan 0.000 0.518 97 S N 5.016 120.745 115.700 0.049 0.000 2.532 97 S HA 0.708 5.178 4.470 0.000 0.000 0.301 97 S C 0.492 175.115 174.600 0.039 0.000 1.083 97 S CA -0.820 57.380 58.200 0.001 0.000 1.025 97 S CB 1.626 64.810 63.200 -0.026 0.000 1.056 97 S HN 0.747 nan 8.310 nan 0.000 0.494 98 L N 1.061 122.199 121.223 -0.142 0.000 2.240 98 L HA 0.053 4.393 4.340 0.000 0.000 0.211 98 L C 1.063 177.895 176.870 -0.064 0.000 1.106 98 L CA 0.628 55.309 54.840 -0.265 0.000 0.793 98 L CB -0.486 41.063 42.059 -0.851 0.000 0.927 98 L HN 0.746 nan 8.230 nan 0.000 0.446 99 T N 0.691 115.165 114.554 -0.133 0.000 2.908 99 T HA 0.381 4.731 4.350 0.000 0.000 0.301 99 T C 0.512 175.129 174.700 -0.139 0.000 1.019 99 T CA 0.825 62.849 62.100 -0.126 0.000 1.152 99 T CB 0.440 69.243 68.868 -0.109 0.000 0.966 99 T HN 0.607 nan 8.240 nan 0.000 0.540 100 G N 2.927 111.624 108.800 -0.173 0.000 2.352 100 G HA2 -0.013 3.947 3.960 0.000 0.000 0.324 100 G HA3 -0.013 3.947 3.960 0.000 0.000 0.324 100 G C -1.446 173.244 174.900 -0.349 0.000 1.249 100 G CA -1.024 43.910 45.100 -0.277 0.000 1.053 100 G HN 0.688 nan 8.290 nan 0.000 0.492 101 K N -0.506 119.614 120.400 -0.467 0.000 2.182 101 K HA 0.586 4.906 4.320 0.000 0.000 0.262 101 K C -1.287 174.974 176.600 -0.566 0.000 0.957 101 K CA -0.329 55.735 56.287 -0.373 0.000 0.842 101 K CB 1.729 34.095 32.500 -0.222 0.000 1.099 101 K HN 0.455 nan 8.250 nan 0.000 0.438 102 W N 0.469 121.691 121.300 -0.130 0.000 2.844 102 W HA 0.390 5.050 4.660 0.000 0.000 0.340 102 W C 0.125 176.671 176.519 0.044 0.000 1.093 102 W CA -0.594 56.722 57.345 -0.049 0.000 1.212 102 W CB 2.248 31.615 29.460 -0.155 0.000 1.422 102 W HN 0.374 nan 8.180 nan 0.000 0.515 103 T N 1.441 116.232 114.554 0.396 0.000 2.887 103 T HA 0.619 4.969 4.350 0.000 0.000 0.292 103 T C -0.898 173.988 174.700 0.309 0.000 1.087 103 T CA -0.520 61.752 62.100 0.287 0.000 1.009 103 T CB 1.241 70.187 68.868 0.131 0.000 1.203 103 T HN 0.581 nan 8.240 nan 0.000 0.518 104 N N -0.038 118.751 118.700 0.148 0.000 2.902 104 N HA 0.439 5.179 4.740 0.000 0.000 0.268 104 N C -0.835 174.692 175.510 0.029 0.000 1.450 104 N CA -0.650 52.411 53.050 0.017 0.000 0.819 104 N CB 0.844 39.184 38.487 -0.245 0.000 1.540 104 N HN 0.281 nan 8.380 nan 0.000 0.545 105 D N -0.458 119.950 120.400 0.014 0.000 2.342 105 D HA 0.193 4.833 4.640 0.000 0.000 0.221 105 D C 0.595 176.914 176.300 0.031 0.000 1.101 105 D CA 0.165 54.182 54.000 0.028 0.000 0.837 105 D CB -0.022 40.796 40.800 0.029 0.000 0.938 105 D HN 0.356 nan 8.370 nan 0.000 0.508 106 L N -0.554 120.691 121.223 0.036 0.000 2.558 106 L HA 0.234 4.574 4.340 0.000 0.000 0.225 106 L C 1.826 178.725 176.870 0.047 0.000 1.128 106 L CA 0.511 55.379 54.840 0.047 0.000 0.868 106 L CB -0.252 41.847 42.059 0.067 0.000 1.006 106 L HN 0.181 nan 8.230 nan 0.000 0.454 107 G N -1.609 107.219 108.800 0.047 0.000 2.157 107 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 107 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 107 G C 0.527 175.462 174.900 0.060 0.000 0.979 107 G CA 0.330 45.458 45.100 0.046 0.000 0.650 107 G HN 0.296 nan 8.290 nan 0.000 0.529 108 S N 0.140 115.891 115.700 0.085 0.000 2.565 108 S HA 0.525 4.995 4.470 0.000 0.000 0.276 108 S C 0.316 174.948 174.600 0.053 0.000 1.326 108 S CA -0.088 58.172 58.200 0.100 0.000 1.045 108 S CB 0.938 64.274 63.200 0.227 0.000 0.918 108 S HN 0.541 nan 8.310 nan 0.000 0.505 109 N N 1.387 120.050 118.700 -0.062 0.000 2.272 109 N HA 0.673 5.413 4.740 0.000 0.000 0.305 109 N C -0.743 174.586 175.510 -0.301 0.000 1.103 109 N CA -0.621 52.383 53.050 -0.077 0.000 0.791 109 N CB 1.645 40.108 38.487 -0.040 0.000 1.356 109 N HN 0.610 nan 8.380 nan 0.000 0.486 110 M N -0.017 119.456 119.600 -0.210 0.000 2.484 110 M HA 0.546 5.026 4.480 0.000 0.000 0.289 110 M C -1.758 174.465 176.300 -0.128 0.000 1.206 110 M CA -0.329 54.795 55.300 -0.293 0.000 0.892 110 M CB 2.260 34.546 32.600 -0.523 0.000 1.712 110 M HN 0.334 nan 8.290 nan 0.000 0.462 111 T N 4.792 119.262 114.554 -0.141 0.000 2.812 111 T HA 0.663 5.013 4.350 0.000 0.000 0.282 111 T C -0.564 174.052 174.700 -0.140 0.000 0.990 111 T CA -0.465 61.566 62.100 -0.114 0.000 0.960 111 T CB 1.081 69.890 68.868 -0.099 0.000 0.948 111 T HN 0.594 nan 8.240 nan 0.000 0.438 112 I N 2.067 122.558 120.570 -0.132 0.000 2.474 112 I HA 0.564 4.734 4.170 0.000 0.000 0.294 112 I C 1.020 177.062 176.117 -0.124 0.000 1.005 112 I CA -0.877 60.320 61.300 -0.171 0.000 1.113 112 I CB 1.952 39.756 38.000 -0.326 0.000 1.289 112 I HN 0.731 nan 8.210 nan 0.000 0.436 113 G N 3.270 112.025 108.800 -0.075 0.000 2.510 113 G HA2 0.579 4.539 3.960 0.000 0.000 0.280 113 G HA3 0.579 4.539 3.960 0.000 0.000 0.280 113 G C -0.144 174.733 174.900 -0.038 0.000 1.386 113 G CA -0.533 44.538 45.100 -0.048 0.000 1.047 113 G HN 0.775 nan 8.290 nan 0.000 0.527 114 A N -1.009 121.799 122.820 -0.019 0.000 2.540 114 A HA 0.409 4.729 4.320 0.000 0.000 0.239 114 A C 0.660 178.265 177.584 0.035 0.000 1.061 114 A CA 0.197 52.229 52.037 -0.008 0.000 0.758 114 A CB -0.237 18.761 19.000 -0.004 0.000 0.991 114 A HN 1.717 nan 8.150 nan 0.000 0.502 115 V N 2.242 122.174 119.914 0.029 0.000 2.461 115 V HA 0.304 4.424 4.120 0.000 0.000 0.275 115 V C 0.369 176.503 176.094 0.066 0.000 1.047 115 V CA -1.378 60.974 62.300 0.087 0.000 0.955 115 V CB 0.458 32.320 31.823 0.065 0.000 0.988 115 V HN 0.783 nan 8.190 nan 0.000 0.471 116 N N 3.256 122.004 118.700 0.080 0.000 2.267 116 N HA 0.076 4.816 4.740 0.000 0.000 0.226 116 N C 1.471 177.010 175.510 0.047 0.000 1.314 116 N CA 0.532 53.614 53.050 0.053 0.000 0.887 116 N CB 0.876 39.394 38.487 0.051 0.000 1.120 116 N HN 0.836 nan 8.380 nan 0.000 0.440 117 S N 0.602 116.322 115.700 0.033 0.000 2.399 117 S HA -0.061 4.409 4.470 0.000 0.000 0.231 117 S C 1.601 176.222 174.600 0.034 0.000 1.022 117 S CA 1.037 59.255 58.200 0.029 0.000 0.983 117 S CB 0.037 63.250 63.200 0.020 0.000 0.803 117 S HN 0.417 nan 8.310 nan 0.000 0.480 118 R N -0.210 120.310 120.500 0.034 0.000 2.236 118 R HA 0.094 4.434 4.340 0.000 0.000 0.208 118 R C 1.557 177.888 176.300 0.052 0.000 1.036 118 R CA 0.665 56.786 56.100 0.035 0.000 1.001 118 R CB 0.009 30.324 30.300 0.024 0.000 0.896 118 R HN 0.481 nan 8.270 nan 0.000 0.464 119 G N 1.196 110.039 108.800 0.072 0.000 2.163 119 G HA2 -0.238 3.722 3.960 0.000 0.000 0.213 119 G HA3 -0.238 3.722 3.960 0.000 0.000 0.213 119 G C -0.472 174.520 174.900 0.153 0.000 0.991 119 G CA -0.350 44.822 45.100 0.119 0.000 0.653 119 G HN 0.363 nan 8.290 nan 0.000 0.518 120 E N 0.041 120.291 120.200 0.082 0.000 2.338 120 E HA 0.571 4.921 4.350 0.000 0.000 0.272 120 E C 0.094 176.753 176.600 0.099 0.000 1.029 120 E CA -0.184 56.223 56.400 0.012 0.000 0.872 120 E CB 0.529 30.220 29.700 -0.014 0.000 1.015 120 E HN 0.639 nan 8.360 nan 0.000 0.417 121 F N -1.204 118.751 119.950 0.008 0.000 2.613 121 F HA 0.692 5.219 4.527 0.000 0.000 0.314 121 F C -0.580 175.185 175.800 -0.058 0.000 1.075 121 F CA -0.985 56.992 58.000 -0.037 0.000 0.945 121 F CB 1.366 40.317 39.000 -0.081 0.000 1.310 121 F HN 0.144 nan 8.300 nan 0.000 0.467 122 T N 0.201 114.819 114.554 0.106 0.000 2.930 122 T HA 0.924 5.274 4.350 0.000 0.000 0.290 122 T C -0.205 174.465 174.700 -0.050 0.000 1.052 122 T CA -0.445 61.606 62.100 -0.082 0.000 1.017 122 T CB 1.709 70.517 68.868 -0.100 0.000 1.137 122 T HN 1.241 nan 8.240 nan 0.000 0.511 123 G N 0.316 108.996 108.800 -0.199 0.000 2.570 123 G HA2 0.636 4.596 3.960 0.000 0.000 0.310 123 G HA3 0.636 4.596 3.960 0.000 0.000 0.310 123 G C -1.237 173.552 174.900 -0.185 0.000 1.266 123 G CA -0.360 44.639 45.100 -0.169 0.000 0.825 123 G HN 0.979 nan 8.290 nan 0.000 0.483 124 T N -2.659 111.814 114.554 -0.135 0.000 2.900 124 T HA 0.687 5.037 4.350 0.000 0.000 0.295 124 T C -1.661 173.016 174.700 -0.038 0.000 1.044 124 T CA -0.594 61.462 62.100 -0.073 0.000 0.995 124 T CB 2.258 71.103 68.868 -0.039 0.000 1.072 124 T HN 0.718 nan 8.240 nan 0.000 0.473 125 Y N 1.581 121.833 120.300 -0.079 0.000 2.376 125 Y HA 0.700 5.250 4.550 0.000 0.000 0.340 125 Y C -1.077 174.925 175.900 0.170 0.000 0.965 125 Y CA -1.329 56.774 58.100 0.005 0.000 1.078 125 Y CB 1.398 39.819 38.460 -0.065 0.000 1.193 125 Y HN 0.728 nan 8.280 nan 0.000 0.452 126 I N 4.792 125.428 120.570 0.110 0.000 2.389 126 I HA 0.250 4.420 4.170 0.000 0.000 0.288 126 I C -0.267 176.054 176.117 0.340 0.000 0.999 126 I CA -0.652 60.811 61.300 0.271 0.000 1.129 126 I CB 2.004 40.070 38.000 0.109 0.000 1.288 126 I HN 0.513 nan 8.210 nan 0.000 0.444 127 T N 4.363 119.239 114.554 0.536 0.000 2.799 127 T HA 0.499 4.849 4.350 0.000 0.000 0.286 127 T C 0.839 175.638 174.700 0.165 0.000 0.973 127 T CA -0.298 62.062 62.100 0.432 0.000 1.035 127 T CB 1.382 70.471 68.868 0.369 0.000 0.932 127 T HN 0.714 nan 8.240 nan 0.000 0.469 128 A N 4.272 127.164 122.820 0.120 0.000 2.178 128 A HA 0.427 4.747 4.320 0.000 0.000 0.211 128 A C 0.733 178.318 177.584 0.001 0.000 1.157 128 A CA 0.493 52.556 52.037 0.043 0.000 0.780 128 A CB -0.161 18.866 19.000 0.045 0.000 0.828 128 A HN 0.958 nan 8.150 nan 0.000 0.476 129 V N -2.478 117.436 119.914 -0.000 0.000 2.823 129 V HA 0.848 4.968 4.120 0.000 0.000 0.312 129 V C -0.403 175.634 176.094 -0.096 0.000 1.072 129 V CA 0.008 62.285 62.300 -0.039 0.000 0.937 129 V CB 1.216 33.034 31.823 -0.009 0.000 1.013 129 V HN 0.414 nan 8.190 nan 0.000 0.430 130 T N 0.000 114.487 114.554 -0.111 0.000 3.816 130 T HA 0.000 4.350 4.350 0.000 0.000 0.228 130 T CA 0.000 62.020 62.100 -0.134 0.000 1.349 130 T CB 0.000 68.761 68.868 -0.178 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658