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 1vqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKMTLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 I N 3.494 124.103 120.570 0.065 0.000 2.416 2 I HA 0.069 nan 4.170 nan 0.000 0.288 2 I C -1.169 174.986 176.117 0.063 0.000 1.051 2 I CA -0.242 61.097 61.300 0.066 0.000 1.375 2 I CB 0.416 38.466 38.000 0.082 0.000 1.407 2 I HN 0.341 8.598 8.210 0.078 0.000 0.516 3 K N 7.191 127.626 120.400 0.057 0.000 2.276 3 K HA 0.198 nan 4.320 nan 0.000 0.285 3 K C -1.521 175.124 176.600 0.075 0.000 1.062 3 K CA -0.248 56.075 56.287 0.060 0.000 0.918 3 K CB 0.656 33.185 32.500 0.048 0.000 1.055 3 K HN 0.063 8.344 8.250 0.052 0.000 0.477 4 V N 6.611 126.580 119.914 0.092 0.000 2.604 4 V HA 0.687 nan 4.120 nan 0.000 0.305 4 V C -2.091 174.096 176.094 0.155 0.000 1.043 4 V CA -1.500 60.860 62.300 0.100 0.000 0.888 4 V CB 2.784 34.634 31.823 0.044 0.000 0.995 4 V HN 0.541 8.791 8.190 0.100 0.000 0.429 5 E N 5.247 125.548 120.200 0.168 0.000 2.234 5 E HA 0.752 nan 4.350 nan 0.000 0.266 5 E C -1.719 175.011 176.600 0.217 0.000 0.877 5 E CA -2.052 54.468 56.400 0.199 0.000 0.758 5 E CB 3.909 33.703 29.700 0.157 0.000 1.170 5 E HN 0.880 9.235 8.360 0.169 0.107 0.415 6 I N 7.105 127.817 120.570 0.238 0.000 2.304 6 I HA 0.341 nan 4.170 nan 0.000 0.291 6 I C -0.612 175.619 176.117 0.191 0.000 1.018 6 I CA -2.016 59.401 61.300 0.194 0.000 1.260 6 I CB -0.629 37.498 38.000 0.211 0.000 1.390 6 I HN 0.505 8.903 8.210 0.313 0.000 0.475 7 K N 7.976 128.494 120.400 0.197 0.000 2.138 7 K HA 0.230 nan 4.320 nan 0.000 0.251 7 K C -0.549 176.121 176.600 0.118 0.000 1.015 7 K CA -2.393 53.988 56.287 0.157 0.000 0.917 7 K CB -1.166 31.452 32.500 0.196 0.000 1.021 7 K HN 0.194 8.949 8.250 0.230 -0.367 0.485 8 P HA -0.165 nan 4.420 nan 0.000 0.217 8 P C 1.116 178.452 177.300 0.061 0.000 1.148 8 P CA 2.703 65.843 63.100 0.066 0.000 0.828 8 P CB 0.059 31.787 31.700 0.047 0.000 0.783 9 S N -5.309 110.432 115.700 0.068 0.000 2.607 9 S HA -0.127 nan 4.470 nan 0.000 0.224 9 S C 0.787 175.420 174.600 0.055 0.000 0.969 9 S CA 2.263 60.497 58.200 0.056 0.000 0.927 9 S CB -1.026 62.212 63.200 0.063 0.000 0.772 9 S HN 0.038 8.372 8.310 0.081 0.025 0.533 10 Q N 0.111 119.954 119.800 0.071 0.000 2.172 10 Q HA 0.233 nan 4.340 nan 0.000 0.217 10 Q C -0.318 175.723 176.000 0.068 0.000 0.832 10 Q CA -0.450 55.390 55.803 0.062 0.000 1.010 10 Q CB 0.613 29.393 28.738 0.069 0.000 1.133 10 Q HN -0.434 7.700 8.270 0.086 0.188 0.489 11 A N -0.970 121.886 122.820 0.060 0.000 2.239 11 A HA -0.082 nan 4.320 nan 0.000 0.209 11 A C -0.390 177.211 177.584 0.029 0.000 1.171 11 A CA 1.185 53.259 52.037 0.062 0.000 0.768 11 A CB 0.143 19.174 19.000 0.050 0.000 0.790 11 A HN -0.568 7.538 8.150 0.052 0.075 0.478 12 Q N -3.065 116.738 119.800 0.004 0.000 2.416 12 Q HA 0.256 nan 4.340 nan 0.000 0.279 12 Q C -1.813 174.191 176.000 0.007 0.000 1.101 12 Q CA -1.150 54.608 55.803 -0.075 0.000 0.830 12 Q CB 3.535 32.197 28.738 -0.127 0.000 1.402 12 Q HN -0.396 7.803 8.270 0.019 0.082 0.445 13 F N -4.150 115.798 119.950 -0.003 0.000 2.556 13 F HA 0.794 nan 4.527 nan 0.000 0.327 13 F C -0.673 175.123 175.800 -0.007 0.000 1.059 13 F CA -3.138 54.858 58.000 -0.007 0.000 0.953 13 F CB 1.973 40.963 39.000 -0.017 0.000 1.227 13 F HN -0.118 7.832 8.300 -0.583 0.000 0.478 14 T N -3.058 111.677 114.554 0.301 0.000 2.950 14 T HA 0.320 nan 4.350 nan 0.000 0.288 14 T C -1.369 173.492 174.700 0.269 0.000 1.035 14 T CA -1.528 60.700 62.100 0.214 0.000 1.028 14 T CB 2.507 71.434 68.868 0.098 0.000 1.109 14 T HN 0.512 8.912 8.240 0.267 0.000 0.514 15 T N 2.608 117.275 114.554 0.187 0.000 2.812 15 T HA 0.682 nan 4.350 nan 0.000 0.282 15 T C -1.134 173.608 174.700 0.070 0.000 0.990 15 T CA -0.676 61.501 62.100 0.128 0.000 0.960 15 T CB 0.959 69.913 68.868 0.142 0.000 0.948 15 T HN 0.080 8.406 8.240 0.143 0.000 0.438 16 R N 5.238 125.773 120.500 0.059 0.000 2.668 16 R HA 0.557 nan 4.340 nan 0.000 0.279 16 R C -1.416 174.894 176.300 0.017 0.000 0.976 16 R CA -2.092 54.037 56.100 0.048 0.000 0.978 16 R CB 2.536 32.883 30.300 0.078 0.000 1.133 16 R HN 0.829 9.136 8.270 0.063 0.000 0.484 17 S N -0.242 115.411 115.700 -0.079 0.000 2.651 17 S HA 0.746 nan 4.470 nan 0.000 0.279 17 S C -0.851 173.438 174.600 -0.518 0.000 1.148 17 S CA -1.259 56.752 58.200 -0.314 0.000 0.837 17 S CB 2.856 65.928 63.200 -0.213 0.000 1.138 17 S HN 0.078 8.356 8.310 -0.053 0.000 0.478 18 G N -0.730 107.486 108.800 -0.974 0.000 2.325 18 G HA2 0.002 nan 3.960 nan 0.000 0.295 18 G HA3 0.002 nan 3.960 nan 0.000 0.295 18 G C -3.700 170.812 174.900 -0.646 0.000 1.274 18 G CA 0.570 45.237 45.100 -0.722 0.000 0.857 18 G HN -0.249 7.396 8.290 -1.075 0.000 0.499 19 V N -0.324 119.503 119.914 -0.144 0.000 2.588 19 V HA 0.591 nan 4.120 nan 0.000 0.304 19 V C -0.387 175.839 176.094 0.221 0.000 1.042 19 V CA -1.779 60.550 62.300 0.047 0.000 0.877 19 V CB 2.961 34.785 31.823 0.002 0.000 0.996 19 V HN 0.073 8.245 8.190 -0.030 0.000 0.425 20 S N 9.122 124.962 115.700 0.234 0.000 2.596 20 S HA 0.120 nan 4.470 nan 0.000 0.260 20 S C 1.419 176.065 174.600 0.076 0.000 1.336 20 S CA 0.076 58.362 58.200 0.143 0.000 0.993 20 S CB 1.345 64.602 63.200 0.095 0.000 0.923 20 S HN 0.623 9.071 8.310 0.230 0.000 0.567 21 R N 1.812 122.337 120.500 0.043 0.000 2.117 21 R HA -0.151 nan 4.340 nan 0.000 0.243 21 R C 0.813 177.126 176.300 0.023 0.000 1.143 21 R CA 2.426 58.542 56.100 0.027 0.000 0.968 21 R CB -0.762 29.545 30.300 0.012 0.000 0.863 21 R HN 0.645 8.933 8.270 0.031 0.000 0.444 22 Q N -2.286 117.527 119.800 0.022 0.000 2.225 22 Q HA 0.123 nan 4.340 nan 0.000 0.259 22 Q C 0.329 176.341 176.000 0.020 0.000 0.872 22 Q CA -1.268 54.545 55.803 0.017 0.000 1.042 22 Q CB -0.233 28.511 28.738 0.011 0.000 1.142 22 Q HN -0.368 7.898 8.270 0.024 0.018 0.463 23 G N -0.167 108.650 108.800 0.027 0.000 2.234 23 G HA2 -0.470 nan 3.960 nan 0.000 0.235 23 G HA3 -0.470 nan 3.960 nan 0.000 0.235 23 G C -0.427 174.490 174.900 0.028 0.000 0.997 23 G CA -0.419 44.695 45.100 0.023 0.000 0.623 23 G HN -0.078 8.070 8.290 0.034 0.162 0.514 24 K N 3.424 123.848 120.400 0.040 0.000 2.368 24 K HA 0.309 nan 4.320 nan 0.000 0.282 24 K C -2.110 174.531 176.600 0.067 0.000 1.035 24 K CA -2.208 54.106 56.287 0.046 0.000 0.973 24 K CB 0.568 33.097 32.500 0.048 0.000 0.957 24 K HN -0.515 7.760 8.250 0.041 0.000 0.474 25 P HA 0.122 nan 4.420 nan 0.000 0.269 25 P C -1.645 175.698 177.300 0.072 0.000 1.209 25 P CA 0.519 63.618 63.100 -0.003 0.000 0.776 25 P CB 0.151 31.830 31.700 -0.034 0.000 0.876 26 Y N 0.208 120.499 120.300 -0.014 0.000 2.588 26 Y HA 0.324 nan 4.550 nan 0.000 0.343 26 Y C -2.259 173.628 175.900 -0.021 0.000 1.065 26 Y CA -2.235 55.853 58.100 -0.020 0.000 1.038 26 Y CB 2.516 40.963 38.460 -0.022 0.000 1.297 26 Y HN 0.452 8.534 8.280 -0.331 0.000 0.467 27 S N 0.132 115.937 115.700 0.175 0.000 2.571 27 S HA 0.697 nan 4.470 nan 0.000 0.284 27 S C -1.720 172.960 174.600 0.133 0.000 1.128 27 S CA -0.279 57.976 58.200 0.092 0.000 0.970 27 S CB 2.090 65.295 63.200 0.009 0.000 1.039 27 S HN 0.142 8.575 8.310 0.205 0.000 0.485 28 L N 5.069 126.365 121.223 0.121 0.000 2.349 28 L HA 0.323 nan 4.340 nan 0.000 0.278 28 L C -1.796 175.056 176.870 -0.030 0.000 0.996 28 L CA -0.816 54.050 54.840 0.043 0.000 0.825 28 L CB 2.900 45.005 42.059 0.077 0.000 1.243 28 L HN 0.838 9.142 8.230 0.124 0.000 0.412 29 N N 4.559 123.172 118.700 -0.145 0.000 2.455 29 N HA 0.319 nan 4.740 nan 0.000 0.280 29 N C -1.527 173.906 175.510 -0.129 0.000 1.055 29 N CA 0.050 52.953 53.050 -0.245 0.000 0.961 29 N CB 1.371 39.405 38.487 -0.755 0.000 1.121 29 N HN 0.533 8.810 8.380 -0.171 0.000 0.476 30 E N 2.971 123.172 120.200 0.002 0.000 2.222 30 E HA 0.581 nan 4.350 nan 0.000 0.267 30 E C -2.373 174.284 176.600 0.095 0.000 0.884 30 E CA -1.226 55.194 56.400 0.033 0.000 0.764 30 E CB 3.652 33.373 29.700 0.034 0.000 1.169 30 E HN 0.675 9.080 8.360 0.075 0.000 0.413 31 Q N 3.873 123.716 119.800 0.071 0.000 2.397 31 Q HA 0.668 nan 4.340 nan 0.000 0.275 31 Q C -2.040 173.979 176.000 0.031 0.000 1.090 31 Q CA -1.344 54.513 55.803 0.090 0.000 0.809 31 Q CB 4.012 32.834 28.738 0.139 0.000 1.362 31 Q HN 0.590 8.885 8.270 0.042 0.000 0.431 32 L N 2.406 123.633 121.223 0.006 0.000 2.375 32 L HA 0.721 nan 4.340 nan 0.000 0.268 32 L C -0.721 176.103 176.870 -0.077 0.000 1.058 32 L CA -0.991 53.814 54.840 -0.059 0.000 0.803 32 L CB 1.983 43.986 42.059 -0.094 0.000 1.212 32 L HN 0.354 8.599 8.230 0.025 0.000 0.451 33 C N -3.140 116.070 119.300 -0.150 0.000 3.320 33 C HA 0.635 nan 4.460 nan 0.000 0.335 33 C C -2.357 172.490 174.990 -0.238 0.000 1.430 33 C CA -2.257 56.688 59.018 -0.122 0.000 1.271 33 C CB 2.822 30.521 27.740 -0.068 0.000 1.609 33 C HN 0.368 8.487 8.230 -0.185 0.000 0.457 34 Y N -1.898 118.416 120.300 0.022 0.000 2.364 34 Y HA 0.595 nan 4.550 nan 0.000 0.340 34 Y C -1.336 174.582 175.900 0.030 0.000 0.975 34 Y CA -1.098 57.020 58.100 0.031 0.000 1.089 34 Y CB 2.456 40.942 38.460 0.043 0.000 1.192 34 Y HN 0.271 8.664 8.280 0.188 0.000 0.454 35 V N 3.958 123.979 119.914 0.177 0.000 2.540 35 V HA 0.371 nan 4.120 nan 0.000 0.302 35 V C -1.733 174.433 176.094 0.119 0.000 1.035 35 V CA -1.654 60.714 62.300 0.112 0.000 0.873 35 V CB 2.723 34.583 31.823 0.061 0.000 0.992 35 V HN 0.644 8.942 8.190 0.181 0.000 0.428 36 D N 6.261 126.717 120.400 0.094 0.000 2.339 36 D HA 0.250 nan 4.640 nan 0.000 0.241 36 D C -0.191 176.143 176.300 0.057 0.000 1.183 36 D CA -0.535 53.509 54.000 0.074 0.000 0.859 36 D CB 0.598 41.431 40.800 0.055 0.000 1.067 36 D HN -0.087 8.335 8.370 0.086 0.000 0.484 37 L N 4.477 125.733 121.223 0.055 0.000 2.872 37 L HA 0.193 nan 4.340 nan 0.000 0.245 37 L C 0.741 177.627 176.870 0.028 0.000 1.211 37 L CA -0.669 54.197 54.840 0.043 0.000 1.013 37 L CB -0.269 41.818 42.059 0.046 0.000 1.326 37 L HN 0.094 8.364 8.230 0.066 0.000 0.525 38 G N -1.067 107.745 108.800 0.019 0.000 2.148 38 G HA2 -0.454 nan 3.960 nan 0.000 0.254 38 G HA3 -0.454 nan 3.960 nan 0.000 0.254 38 G C -0.500 174.394 174.900 -0.009 0.000 0.981 38 G CA 0.438 45.539 45.100 0.002 0.000 0.670 38 G HN 0.111 8.634 8.290 0.025 -0.218 0.528 39 N N -0.531 118.169 118.700 -0.000 0.000 2.431 39 N HA 0.041 nan 4.740 nan 0.000 0.289 39 N C 0.109 175.581 175.510 -0.064 0.000 1.277 39 N CA -0.439 52.605 53.050 -0.011 0.000 0.972 39 N CB 0.887 39.387 38.487 0.023 0.000 1.143 39 N HN -0.284 8.060 8.380 0.017 0.046 0.578 40 E N -1.444 118.698 120.200 -0.097 0.000 2.153 40 E HA -0.141 nan 4.350 nan 0.000 0.194 40 E C -0.997 175.266 176.600 -0.562 0.000 0.988 40 E CA 2.009 58.241 56.400 -0.281 0.000 0.811 40 E CB 0.188 29.749 29.700 -0.232 0.000 0.746 40 E HN 0.385 8.718 8.360 -0.045 0.000 0.466 41 Y N -2.805 117.499 120.300 0.007 0.000 2.545 41 Y HA 0.227 nan 4.550 nan 0.000 0.348 41 Y C -2.440 173.473 175.900 0.022 0.000 1.002 41 Y CA -3.337 54.761 58.100 -0.003 0.000 1.039 41 Y CB 0.733 39.187 38.460 -0.011 0.000 1.271 41 Y HN -0.736 7.564 8.280 0.034 0.000 0.467 42 P HA -0.032 nan 4.420 nan 0.000 0.267 42 P C -1.500 175.969 177.300 0.282 0.000 1.201 42 P CA -0.118 63.092 63.100 0.184 0.000 0.775 42 P CB 0.182 31.974 31.700 0.154 0.000 0.854 43 V N -2.329 117.737 119.914 0.253 0.000 2.732 43 V HA 0.390 nan 4.120 nan 0.000 0.310 43 V C -0.767 175.419 176.094 0.152 0.000 1.053 43 V CA -2.604 59.825 62.300 0.216 0.000 0.957 43 V CB 2.096 33.987 31.823 0.114 0.000 1.018 43 V HN 0.402 8.709 8.190 0.195 0.000 0.452 44 L N 2.927 124.158 121.223 0.013 0.000 2.360 44 L HA 0.409 nan 4.340 nan 0.000 0.276 44 L C -0.501 176.289 176.870 -0.134 0.000 1.121 44 L CA 0.680 55.370 54.840 -0.249 0.000 0.845 44 L CB 0.225 42.129 42.059 -0.259 0.000 1.143 44 L HN 0.066 8.343 8.230 0.079 0.000 0.452 45 V N 8.388 128.209 119.914 -0.155 0.000 2.656 45 V HA 0.313 nan 4.120 nan 0.000 0.307 45 V C -1.534 174.507 176.094 -0.089 0.000 1.051 45 V CA -1.285 60.963 62.300 -0.087 0.000 0.893 45 V CB 3.639 35.429 31.823 -0.055 0.000 0.999 45 V HN 0.657 8.703 8.190 -0.239 0.000 0.426 46 K N 4.737 125.102 120.400 -0.058 0.000 2.156 46 K HA 0.656 nan 4.320 nan 0.000 0.271 46 K C -0.753 175.827 176.600 -0.033 0.000 0.995 46 K CA -0.551 55.711 56.287 -0.042 0.000 0.890 46 K CB 1.000 33.483 32.500 -0.028 0.000 1.073 46 K HN 0.198 8.420 8.250 -0.047 0.000 0.454 47 M N 4.495 124.082 119.600 -0.022 0.000 2.383 47 M HA 0.253 nan 4.480 nan 0.000 0.325 47 M C -0.966 175.328 176.300 -0.009 0.000 1.092 47 M CA -0.685 54.606 55.300 -0.014 0.000 0.961 47 M CB 3.507 36.113 32.600 0.010 0.000 1.672 47 M HN 0.696 8.977 8.290 -0.015 0.000 0.438 48 T N 4.944 119.484 114.554 -0.023 0.000 2.767 48 T HA 0.523 nan 4.350 nan 0.000 0.284 48 T C -0.426 174.243 174.700 -0.051 0.000 0.973 48 T CA -0.244 61.832 62.100 -0.040 0.000 0.996 48 T CB 0.144 68.985 68.868 -0.044 0.000 0.927 48 T HN 0.305 8.528 8.240 -0.028 0.000 0.456 49 L N 5.345 126.513 121.223 -0.091 0.000 2.466 49 L HA 0.115 nan 4.340 nan 0.000 0.257 49 L C -0.034 176.760 176.870 -0.127 0.000 1.189 49 L CA -0.085 54.680 54.840 -0.124 0.000 0.813 49 L CB 0.649 42.569 42.059 -0.232 0.000 1.118 49 L HN 0.700 8.862 8.230 -0.114 0.000 0.471 50 D N 0.597 120.925 120.400 -0.120 0.000 2.329 50 D HA 0.040 nan 4.640 nan 0.000 0.246 50 D C -0.599 175.628 176.300 -0.122 0.000 1.111 50 D CA -0.311 53.628 54.000 -0.101 0.000 0.941 50 D CB 1.175 41.929 40.800 -0.076 0.000 1.169 50 D HN -0.196 8.298 8.370 -0.122 -0.197 0.441 51 E N 0.021 120.166 120.200 -0.093 0.000 2.465 51 E HA -0.328 nan 4.350 nan 0.000 0.260 51 E C 0.911 177.457 176.600 -0.089 0.000 0.980 51 E CA 1.674 58.021 56.400 -0.088 0.000 0.927 51 E CB 0.242 29.908 29.700 -0.057 0.000 0.934 51 E HN 0.210 8.525 8.360 -0.075 0.000 0.459 52 G N 4.816 113.558 108.800 -0.097 0.000 2.155 52 G HA2 -0.529 nan 3.960 nan 0.000 0.257 52 G HA3 -0.529 nan 3.960 nan 0.000 0.257 52 G C -0.531 174.312 174.900 -0.095 0.000 0.983 52 G CA 0.038 45.091 45.100 -0.079 0.000 0.676 52 G HN 0.573 8.797 8.290 -0.110 0.000 0.528 53 Q N 0.478 120.192 119.800 -0.144 0.000 2.257 53 Q HA 0.269 nan 4.340 nan 0.000 0.255 53 Q C -1.766 174.122 176.000 -0.186 0.000 0.920 53 Q CA -2.875 52.825 55.803 -0.172 0.000 0.927 53 Q CB 1.347 29.956 28.738 -0.216 0.000 1.229 53 Q HN -0.457 7.658 8.270 -0.167 0.055 0.433 54 P HA 0.057 nan 4.420 nan 0.000 0.272 54 P C -1.917 175.334 177.300 -0.081 0.000 1.240 54 P CA -0.260 62.834 63.100 -0.011 0.000 0.791 54 P CB 0.836 32.541 31.700 0.009 0.000 0.978 55 A N -0.772 122.137 122.820 0.148 0.000 2.531 55 A HA -0.130 nan 4.320 nan 0.000 0.236 55 A C -0.013 177.557 177.584 -0.022 0.000 1.062 55 A CA 0.295 52.401 52.037 0.115 0.000 0.760 55 A CB 0.280 19.417 19.000 0.229 0.000 0.995 55 A HN -0.041 8.317 8.150 0.347 0.000 0.501 56 Y N 0.679 120.986 120.300 0.011 0.000 2.497 56 Y HA -0.278 nan 4.550 nan 0.000 0.334 56 Y C 0.164 176.114 175.900 0.084 0.000 1.199 56 Y CA 1.154 59.244 58.100 -0.017 0.000 1.425 56 Y CB 0.612 38.898 38.460 -0.290 0.000 1.291 56 Y HN -0.282 8.275 8.280 0.010 -0.272 0.562 57 A N 4.813 127.829 122.820 0.327 0.000 2.366 57 A HA 0.307 nan 4.320 nan 0.000 0.249 57 A C -2.323 175.441 177.584 0.300 0.000 1.084 57 A CA -1.653 50.535 52.037 0.251 0.000 0.794 57 A CB -0.699 18.418 19.000 0.195 0.000 1.034 57 A HN 0.499 8.868 8.150 0.365 0.000 0.491 58 P HA -0.048 nan 4.420 nan 0.000 0.264 58 P C -1.100 176.298 177.300 0.164 0.000 1.183 58 P CA 1.035 64.245 63.100 0.183 0.000 0.763 58 P CB -0.042 31.725 31.700 0.112 0.000 0.807 59 G N 0.953 109.848 108.800 0.158 0.000 2.362 59 G HA2 -0.127 nan 3.960 nan 0.000 0.288 59 G HA3 -0.127 nan 3.960 nan 0.000 0.288 59 G C -3.122 171.756 174.900 -0.037 0.000 1.305 59 G CA -0.385 44.712 45.100 -0.005 0.000 0.910 59 G HN -0.034 8.381 8.290 0.209 0.000 0.518 60 L N -0.038 121.057 121.223 -0.213 0.000 2.307 60 L HA 0.767 nan 4.340 nan 0.000 0.282 60 L C -0.898 175.737 176.870 -0.391 0.000 1.051 60 L CA -0.228 54.523 54.840 -0.149 0.000 0.804 60 L CB 1.069 43.079 42.059 -0.080 0.000 1.197 60 L HN 0.066 8.154 8.230 -0.237 0.000 0.431 61 Y N 0.906 121.194 120.300 -0.020 0.000 2.609 61 Y HA 0.644 nan 4.550 nan 0.000 0.342 61 Y C -1.771 174.114 175.900 -0.025 0.000 1.058 61 Y CA -1.293 56.782 58.100 -0.042 0.000 1.055 61 Y CB 4.370 42.755 38.460 -0.126 0.000 1.292 61 Y HN 0.670 9.032 8.280 0.136 0.000 0.476 62 T N -0.337 114.314 114.554 0.162 0.000 2.888 62 T HA 0.626 nan 4.350 nan 0.000 0.288 62 T C -1.862 172.902 174.700 0.107 0.000 1.063 62 T CA -2.403 59.763 62.100 0.110 0.000 1.010 62 T CB 3.035 71.958 68.868 0.091 0.000 1.214 62 T HN 0.430 8.782 8.240 0.187 0.000 0.533 63 V N 2.507 122.482 119.914 0.102 0.000 2.432 63 V HA 0.312 nan 4.120 nan 0.000 0.275 63 V C -0.504 175.686 176.094 0.161 0.000 1.043 63 V CA -0.608 61.750 62.300 0.096 0.000 0.925 63 V CB -0.067 31.813 31.823 0.094 0.000 0.985 63 V HN 0.382 8.636 8.190 0.106 0.000 0.466 64 H N 6.948 126.047 119.070 0.047 0.000 2.629 64 H HA 0.099 nan 4.556 nan 0.000 0.357 64 H C 1.191 176.589 175.328 0.117 0.000 1.121 64 H CA -0.128 55.965 56.048 0.075 0.000 1.406 64 H CB 3.205 32.999 29.762 0.054 0.000 1.456 64 H HN 0.308 8.593 8.280 0.184 0.105 0.579 65 L N 4.992 125.995 121.223 -0.367 0.000 2.129 65 L HA -0.301 nan 4.340 nan 0.000 0.212 65 L C 1.794 178.685 176.870 0.036 0.000 1.087 65 L CA 2.585 57.380 54.840 -0.074 0.000 0.757 65 L CB -0.122 41.808 42.059 -0.214 0.000 0.896 65 L HN 0.635 8.422 8.230 -0.739 0.000 0.434 66 S N -1.559 114.107 115.700 -0.057 0.000 2.537 66 S HA -0.276 nan 4.470 nan 0.000 0.240 66 S C 2.095 176.704 174.600 0.015 0.000 0.981 66 S CA 2.203 60.461 58.200 0.097 0.000 0.948 66 S CB -0.506 62.853 63.200 0.265 0.000 0.759 66 S HN -0.417 7.673 8.310 -0.326 0.024 0.531 67 S N 3.356 118.977 115.700 -0.132 0.000 2.474 67 S HA -0.177 nan 4.470 nan 0.000 0.235 67 S C -0.724 173.567 174.600 -0.516 0.000 0.997 67 S CA 3.331 61.287 58.200 -0.408 0.000 0.949 67 S CB 0.228 62.990 63.200 -0.730 0.000 0.766 67 S HN -0.378 7.704 8.310 -0.094 0.172 0.517 68 F N -0.064 119.888 119.950 0.003 0.000 2.470 68 F HA 0.502 nan 4.527 nan 0.000 0.329 68 F C -0.880 174.919 175.800 -0.001 0.000 1.072 68 F CA -1.086 56.914 58.000 -0.001 0.000 0.989 68 F CB 2.553 41.547 39.000 -0.010 0.000 1.193 68 F HN -0.691 7.580 8.300 0.043 0.055 0.481 69 K N -2.205 118.308 120.400 0.189 0.000 2.555 69 K HA 0.422 nan 4.320 nan 0.000 0.279 69 K C -2.178 174.475 176.600 0.089 0.000 0.986 69 K CA -1.345 55.004 56.287 0.104 0.000 0.880 69 K CB 3.387 35.920 32.500 0.054 0.000 1.474 69 K HN 0.525 8.909 8.250 0.222 0.000 0.433 70 V N 1.369 121.316 119.914 0.055 0.000 2.461 70 V HA 0.359 nan 4.120 nan 0.000 0.275 70 V C 0.346 176.459 176.094 0.031 0.000 1.047 70 V CA -0.330 61.996 62.300 0.044 0.000 0.955 70 V CB -0.892 30.947 31.823 0.027 0.000 0.988 70 V HN 0.322 8.539 8.190 0.045 0.000 0.471 71 G N 5.852 114.678 108.800 0.044 0.000 2.653 71 G HA2 0.304 nan 3.960 nan 0.000 0.265 71 G HA3 0.304 nan 3.960 nan 0.000 0.265 71 G C 0.507 175.388 174.900 -0.032 0.000 1.237 71 G CA -0.749 44.367 45.100 0.027 0.000 0.946 71 G HN 0.161 8.490 8.290 0.064 0.000 0.522 72 Q N -0.506 119.210 119.800 -0.139 0.000 2.437 72 Q HA -0.206 nan 4.340 nan 0.000 0.210 72 Q C 0.615 176.354 176.000 -0.435 0.000 0.972 72 Q CA 2.573 58.188 55.803 -0.313 0.000 0.903 72 Q CB -0.251 28.213 28.738 -0.456 0.000 0.967 72 Q HN 0.671 8.869 8.270 -0.120 0.000 0.486 73 F N -1.403 118.550 119.950 0.004 0.000 2.641 73 F HA 0.240 nan 4.527 nan 0.000 0.302 73 F C 0.182 175.984 175.800 0.004 0.000 1.098 73 F CA -0.726 57.276 58.000 0.004 0.000 1.318 73 F CB -0.391 38.611 39.000 0.004 0.000 1.035 73 F HN -0.489 7.796 8.300 0.031 0.034 0.551 74 G N -0.487 108.378 108.800 0.108 0.000 2.179 74 G HA2 -0.384 nan 3.960 nan 0.000 0.260 74 G HA3 -0.384 nan 3.960 nan 0.000 0.260 74 G C -0.708 174.236 174.900 0.073 0.000 0.977 74 G CA 0.041 45.184 45.100 0.072 0.000 0.641 74 G HN -0.399 7.752 8.290 0.054 0.171 0.533 75 S N 0.061 115.821 115.700 0.101 0.000 2.687 75 S HA 0.177 nan 4.470 nan 0.000 0.283 75 S C -0.723 173.920 174.600 0.071 0.000 1.170 75 S CA -1.239 57.007 58.200 0.075 0.000 1.008 75 S CB 2.152 65.400 63.200 0.081 0.000 1.026 75 S HN -0.384 7.957 8.310 0.147 0.058 0.541 76 L N 0.877 122.132 121.223 0.054 0.000 2.397 76 L HA 0.366 nan 4.340 nan 0.000 0.271 76 L C -0.953 175.981 176.870 0.107 0.000 1.148 76 L CA 0.358 55.239 54.840 0.069 0.000 0.825 76 L CB 0.525 42.598 42.059 0.024 0.000 1.117 76 L HN 0.275 8.527 8.230 0.038 0.000 0.456 77 M N 4.561 124.247 119.600 0.144 0.000 2.631 77 M HA 0.275 nan 4.480 nan 0.000 0.288 77 M C -1.401 175.008 176.300 0.183 0.000 1.260 77 M CA -0.966 54.419 55.300 0.141 0.000 0.842 77 M CB 4.907 37.564 32.600 0.095 0.000 1.743 77 M HN 0.597 8.978 8.290 0.152 0.000 0.461 78 I N 0.968 121.601 120.570 0.105 0.000 2.371 78 I HA -0.080 nan 4.170 nan 0.000 0.290 78 I C -0.397 175.695 176.117 -0.042 0.000 1.028 78 I CA 0.505 61.787 61.300 -0.031 0.000 1.345 78 I CB 0.779 38.731 38.000 -0.080 0.000 1.407 78 I HN 0.098 8.371 8.210 0.106 0.000 0.501 79 D N 9.470 129.824 120.400 -0.077 0.000 2.165 79 D HA -0.002 nan 4.640 nan 0.000 0.213 79 D C -0.478 175.778 176.300 -0.073 0.000 0.983 79 D CA 1.450 55.418 54.000 -0.053 0.000 0.881 79 D CB 1.305 42.080 40.800 -0.042 0.000 1.028 79 D HN 0.619 8.818 8.370 -0.117 0.100 0.457 80 R N -2.459 117.980 120.500 -0.101 0.000 2.604 80 R HA 0.187 nan 4.340 nan 0.000 0.281 80 R C -2.133 174.091 176.300 -0.126 0.000 1.020 80 R CA -1.513 54.533 56.100 -0.090 0.000 0.899 80 R CB 2.832 33.095 30.300 -0.061 0.000 1.205 80 R HN -0.593 7.604 8.270 -0.122 0.000 0.450 81 L N 3.087 124.241 121.223 -0.115 0.000 2.530 81 L HA -0.066 nan 4.340 nan 0.000 0.273 81 L C -0.860 175.965 176.870 -0.075 0.000 1.141 81 L CA 0.095 54.855 54.840 -0.133 0.000 0.905 81 L CB 0.140 42.134 42.059 -0.108 0.000 1.202 81 L HN 0.312 8.488 8.230 -0.090 0.000 0.473 82 R N 5.885 126.346 120.500 -0.065 0.000 2.494 82 R HA 0.583 nan 4.340 nan 0.000 0.305 82 R C -1.407 174.905 176.300 0.021 0.000 0.959 82 R CA -1.452 54.666 56.100 0.029 0.000 0.864 82 R CB 2.317 32.650 30.300 0.055 0.000 1.159 82 R HN 0.518 8.716 8.270 -0.119 0.000 0.446 83 L N 3.587 124.803 121.223 -0.012 0.000 2.330 83 L HA 0.843 nan 4.340 nan 0.000 0.271 83 L C -0.797 176.122 176.870 0.081 0.000 1.013 83 L CA -1.042 53.729 54.840 -0.114 0.000 0.816 83 L CB 2.025 43.675 42.059 -0.682 0.000 1.287 83 L HN 0.073 8.386 8.230 0.138 0.000 0.435 84 V N -4.088 115.928 119.914 0.171 0.000 2.876 84 V HA 0.663 nan 4.120 nan 0.000 0.312 84 V C -2.542 173.718 176.094 0.277 0.000 1.085 84 V CA -4.215 58.218 62.300 0.222 0.000 0.945 84 V CB 2.737 34.651 31.823 0.152 0.000 1.017 84 V HN 0.686 8.971 8.190 0.158 0.000 0.428 85 P HA 0.063 nan 4.420 nan 0.000 0.265 85 P C -1.282 175.992 177.300 -0.045 0.000 1.193 85 P CA -0.120 62.946 63.100 -0.057 0.000 0.765 85 P CB -0.164 31.498 31.700 -0.064 0.000 0.823 86 A N 0.000 122.750 122.820 -0.116 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 86 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 86 A HN 0.000 7.997 8.150 -0.256 0.000 0.486