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 1vqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKVTLD 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 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 I N 3.804 124.413 120.570 0.065 0.000 2.416 2 I HA 0.077 nan 4.170 nan 0.000 0.288 2 I C -1.301 174.854 176.117 0.063 0.000 1.051 2 I CA -0.217 61.122 61.300 0.066 0.000 1.375 2 I CB 0.522 38.572 38.000 0.084 0.000 1.407 2 I HN 0.373 8.630 8.210 0.079 0.000 0.516 3 K N 6.857 127.292 120.400 0.058 0.000 2.248 3 K HA 0.320 nan 4.320 nan 0.000 0.281 3 K C -1.623 175.023 176.600 0.076 0.000 1.054 3 K CA -0.331 55.993 56.287 0.061 0.000 0.903 3 K CB 0.915 33.444 32.500 0.048 0.000 1.077 3 K HN 0.061 8.343 8.250 0.053 0.000 0.474 4 V N 6.433 126.403 119.914 0.093 0.000 2.680 4 V HA 0.700 nan 4.120 nan 0.000 0.309 4 V C -2.124 174.066 176.094 0.159 0.000 1.052 4 V CA -1.494 60.868 62.300 0.103 0.000 0.908 4 V CB 2.942 34.794 31.823 0.050 0.000 1.001 4 V HN 0.541 8.791 8.190 0.101 0.000 0.431 5 E N 5.025 125.329 120.200 0.174 0.000 2.234 5 E HA 0.751 nan 4.350 nan 0.000 0.266 5 E C -1.744 174.991 176.600 0.224 0.000 0.877 5 E CA -2.007 54.516 56.400 0.205 0.000 0.758 5 E CB 4.009 33.805 29.700 0.159 0.000 1.170 5 E HN 0.868 9.226 8.360 0.174 0.107 0.415 6 I N 6.919 127.637 120.570 0.247 0.000 2.304 6 I HA 0.343 nan 4.170 nan 0.000 0.291 6 I C -0.594 175.641 176.117 0.197 0.000 1.018 6 I CA -1.840 59.582 61.300 0.203 0.000 1.260 6 I CB -0.561 37.573 38.000 0.224 0.000 1.390 6 I HN 0.436 8.841 8.210 0.325 0.000 0.475 7 K N 7.968 128.490 120.400 0.203 0.000 2.138 7 K HA 0.233 nan 4.320 nan 0.000 0.251 7 K C -0.527 176.145 176.600 0.120 0.000 1.015 7 K CA -2.446 53.937 56.287 0.160 0.000 0.917 7 K CB -1.176 31.443 32.500 0.198 0.000 1.021 7 K HN 0.307 9.084 8.250 0.235 -0.386 0.485 8 P HA -0.176 nan 4.420 nan 0.000 0.217 8 P C 1.263 178.601 177.300 0.063 0.000 1.148 8 P CA 2.680 65.821 63.100 0.068 0.000 0.828 8 P CB 0.110 31.840 31.700 0.049 0.000 0.783 9 S N -5.751 109.991 115.700 0.070 0.000 2.561 9 S HA -0.138 nan 4.470 nan 0.000 0.225 9 S C 0.967 175.602 174.600 0.057 0.000 0.977 9 S CA 1.720 59.955 58.200 0.059 0.000 0.926 9 S CB -0.606 62.634 63.200 0.066 0.000 0.769 9 S HN -0.060 8.276 8.310 0.082 0.024 0.533 10 Q N -0.096 119.749 119.800 0.074 0.000 2.172 10 Q HA 0.238 nan 4.340 nan 0.000 0.217 10 Q C -0.276 175.768 176.000 0.073 0.000 0.832 10 Q CA -0.624 55.219 55.803 0.066 0.000 1.010 10 Q CB 0.512 29.296 28.738 0.075 0.000 1.133 10 Q HN -0.448 7.684 8.270 0.090 0.191 0.489 11 A N -0.988 121.871 122.820 0.065 0.000 2.239 11 A HA -0.072 nan 4.320 nan 0.000 0.209 11 A C -0.446 177.161 177.584 0.037 0.000 1.171 11 A CA 1.101 53.179 52.037 0.068 0.000 0.768 11 A CB 0.145 19.179 19.000 0.056 0.000 0.790 11 A HN -0.578 7.534 8.150 0.056 0.071 0.478 12 Q N -2.980 116.827 119.800 0.011 0.000 2.416 12 Q HA 0.260 nan 4.340 nan 0.000 0.279 12 Q C -1.728 174.280 176.000 0.013 0.000 1.101 12 Q CA -1.115 54.647 55.803 -0.068 0.000 0.830 12 Q CB 3.528 32.189 28.738 -0.129 0.000 1.402 12 Q HN -0.402 7.803 8.270 0.024 0.079 0.445 13 F N -3.614 116.332 119.950 -0.007 0.000 2.541 13 F HA 0.804 nan 4.527 nan 0.000 0.331 13 F C -0.688 175.106 175.800 -0.010 0.000 1.057 13 F CA -3.063 54.930 58.000 -0.011 0.000 0.975 13 F CB 1.884 40.870 39.000 -0.024 0.000 1.246 13 F HN -0.094 7.873 8.300 -0.554 0.000 0.484 14 T N -3.106 111.627 114.554 0.299 0.000 2.942 14 T HA 0.321 nan 4.350 nan 0.000 0.289 14 T C -1.404 173.458 174.700 0.271 0.000 1.044 14 T CA -1.467 60.758 62.100 0.208 0.000 1.023 14 T CB 2.588 71.512 68.868 0.093 0.000 1.123 14 T HN 0.527 8.930 8.240 0.272 0.000 0.512 15 T N 2.379 117.047 114.554 0.189 0.000 2.824 15 T HA 0.651 nan 4.350 nan 0.000 0.282 15 T C -1.057 173.686 174.700 0.072 0.000 0.993 15 T CA -0.416 61.765 62.100 0.134 0.000 0.967 15 T CB 0.966 69.922 68.868 0.147 0.000 0.960 15 T HN 0.020 8.343 8.240 0.139 0.000 0.441 16 R N 5.220 125.758 120.500 0.062 0.000 2.732 16 R HA 0.494 nan 4.340 nan 0.000 0.278 16 R C -1.308 175.002 176.300 0.017 0.000 0.976 16 R CA -1.606 54.524 56.100 0.050 0.000 0.963 16 R CB 2.596 32.946 30.300 0.083 0.000 1.150 16 R HN 0.631 8.943 8.270 0.069 0.000 0.478 17 S N 0.516 116.165 115.700 -0.086 0.000 2.627 17 S HA 0.693 nan 4.470 nan 0.000 0.283 17 S C -0.913 173.371 174.600 -0.526 0.000 1.127 17 S CA -1.193 56.808 58.200 -0.331 0.000 0.863 17 S CB 3.055 66.125 63.200 -0.218 0.000 1.121 17 S HN 0.161 8.438 8.310 -0.055 0.000 0.479 18 G N -0.723 107.482 108.800 -0.991 0.000 2.341 18 G HA2 0.018 nan 3.960 nan 0.000 0.299 18 G HA3 0.018 nan 3.960 nan 0.000 0.299 18 G C -3.667 170.883 174.900 -0.584 0.000 1.274 18 G CA 0.546 45.234 45.100 -0.687 0.000 0.853 18 G HN -0.291 7.315 8.290 -1.141 0.000 0.493 19 V N -0.486 119.363 119.914 -0.108 0.000 2.531 19 V HA 0.559 nan 4.120 nan 0.000 0.301 19 V C -0.225 175.992 176.094 0.206 0.000 1.034 19 V CA -1.689 60.642 62.300 0.052 0.000 0.865 19 V CB 2.502 34.328 31.823 0.006 0.000 0.995 19 V HN 0.186 8.365 8.190 -0.018 0.000 0.424 20 S N 8.835 124.671 115.700 0.228 0.000 2.587 20 S HA 0.058 nan 4.470 nan 0.000 0.260 20 S C 1.414 176.060 174.600 0.075 0.000 1.353 20 S CA -0.199 58.087 58.200 0.143 0.000 0.995 20 S CB 1.226 64.485 63.200 0.098 0.000 0.912 20 S HN 0.668 9.116 8.310 0.229 0.000 0.568 21 R N 0.736 121.262 120.500 0.043 0.000 2.117 21 R HA -0.151 nan 4.340 nan 0.000 0.243 21 R C 0.910 177.224 176.300 0.022 0.000 1.143 21 R CA 2.363 58.479 56.100 0.026 0.000 0.968 21 R CB -0.857 29.450 30.300 0.011 0.000 0.863 21 R HN 0.710 8.998 8.270 0.030 0.000 0.444 22 Q N -2.032 117.781 119.800 0.022 0.000 2.225 22 Q HA 0.116 nan 4.340 nan 0.000 0.259 22 Q C 0.333 176.345 176.000 0.020 0.000 0.872 22 Q CA -1.192 54.621 55.803 0.017 0.000 1.042 22 Q CB -0.206 28.538 28.738 0.011 0.000 1.142 22 Q HN -0.347 7.922 8.270 0.024 0.016 0.463 23 G N -0.288 108.528 108.800 0.027 0.000 2.234 23 G HA2 -0.468 nan 3.960 nan 0.000 0.235 23 G HA3 -0.468 nan 3.960 nan 0.000 0.235 23 G C -0.424 174.494 174.900 0.028 0.000 0.997 23 G CA -0.444 44.670 45.100 0.023 0.000 0.623 23 G HN -0.247 7.999 8.290 0.034 0.064 0.514 24 K N 3.431 123.855 120.400 0.040 0.000 2.368 24 K HA 0.311 nan 4.320 nan 0.000 0.282 24 K C -2.126 174.514 176.600 0.067 0.000 1.035 24 K CA -2.223 54.092 56.287 0.046 0.000 0.973 24 K CB 0.575 33.104 32.500 0.050 0.000 0.957 24 K HN -0.500 7.775 8.250 0.042 0.000 0.474 25 P HA 0.040 nan 4.420 nan 0.000 0.271 25 P C -1.452 175.886 177.300 0.065 0.000 1.218 25 P CA 0.311 63.408 63.100 -0.005 0.000 0.780 25 P CB 0.256 31.933 31.700 -0.038 0.000 0.901 26 Y N 0.393 120.685 120.300 -0.013 0.000 2.581 26 Y HA 0.345 nan 4.550 nan 0.000 0.345 26 Y C -2.218 173.671 175.900 -0.018 0.000 1.036 26 Y CA -2.015 56.074 58.100 -0.018 0.000 1.042 26 Y CB 2.264 40.712 38.460 -0.019 0.000 1.289 26 Y HN 0.345 8.424 8.280 -0.335 0.000 0.471 27 S N 0.553 116.347 115.700 0.156 0.000 2.547 27 S HA 0.724 nan 4.470 nan 0.000 0.281 27 S C -1.720 172.956 174.600 0.126 0.000 1.118 27 S CA -0.560 57.690 58.200 0.083 0.000 0.947 27 S CB 2.030 65.233 63.200 0.004 0.000 1.053 27 S HN 0.072 8.494 8.310 0.187 0.000 0.482 28 L N 4.381 125.676 121.223 0.120 0.000 2.356 28 L HA 0.350 nan 4.340 nan 0.000 0.277 28 L C -1.776 175.082 176.870 -0.020 0.000 0.996 28 L CA -0.921 53.948 54.840 0.047 0.000 0.822 28 L CB 2.775 44.882 42.059 0.080 0.000 1.256 28 L HN 0.823 9.128 8.230 0.125 0.000 0.413 29 N N 4.397 123.019 118.700 -0.131 0.000 2.426 29 N HA 0.346 nan 4.740 nan 0.000 0.275 29 N C -1.581 173.853 175.510 -0.127 0.000 1.019 29 N CA -0.085 52.827 53.050 -0.229 0.000 0.941 29 N CB 1.537 39.587 38.487 -0.728 0.000 1.123 29 N HN 0.502 8.789 8.380 -0.156 0.000 0.486 30 E N 3.188 123.391 120.200 0.005 0.000 2.222 30 E HA 0.605 nan 4.350 nan 0.000 0.267 30 E C -2.406 174.249 176.600 0.092 0.000 0.884 30 E CA -1.247 55.172 56.400 0.031 0.000 0.764 30 E CB 3.736 33.456 29.700 0.034 0.000 1.169 30 E HN 0.703 9.113 8.360 0.083 0.000 0.413 31 Q N 3.611 123.453 119.800 0.070 0.000 2.413 31 Q HA 0.694 nan 4.340 nan 0.000 0.276 31 Q C -2.078 173.942 176.000 0.033 0.000 1.099 31 Q CA -1.446 54.411 55.803 0.090 0.000 0.814 31 Q CB 4.097 32.915 28.738 0.135 0.000 1.379 31 Q HN 0.731 9.026 8.270 0.042 0.000 0.436 32 L N 1.972 123.200 121.223 0.009 0.000 2.344 32 L HA 0.744 nan 4.340 nan 0.000 0.272 32 L C -0.814 176.011 176.870 -0.075 0.000 1.035 32 L CA -1.054 53.752 54.840 -0.057 0.000 0.807 32 L CB 2.188 44.191 42.059 -0.094 0.000 1.237 32 L HN 0.350 8.596 8.230 0.027 0.000 0.442 33 C N -2.594 116.617 119.300 -0.148 0.000 3.332 33 C HA 0.655 nan 4.460 nan 0.000 0.329 33 C C -2.307 172.538 174.990 -0.241 0.000 1.434 33 C CA -2.353 56.593 59.018 -0.120 0.000 1.314 33 C CB 2.935 30.638 27.740 -0.060 0.000 1.664 33 C HN 0.384 8.505 8.230 -0.182 0.000 0.457 34 Y N -1.736 118.579 120.300 0.025 0.000 2.352 34 Y HA 0.586 nan 4.550 nan 0.000 0.339 34 Y C -1.264 174.655 175.900 0.032 0.000 0.992 34 Y CA -1.049 57.071 58.100 0.033 0.000 1.100 34 Y CB 2.332 40.819 38.460 0.044 0.000 1.192 34 Y HN 0.347 8.742 8.280 0.193 0.000 0.458 35 V N 3.990 124.013 119.914 0.182 0.000 2.540 35 V HA 0.365 nan 4.120 nan 0.000 0.302 35 V C -1.682 174.485 176.094 0.123 0.000 1.035 35 V CA -1.665 60.705 62.300 0.116 0.000 0.873 35 V CB 2.672 34.533 31.823 0.064 0.000 0.992 35 V HN 0.640 8.942 8.190 0.187 0.000 0.428 36 D N 6.221 126.679 120.400 0.096 0.000 2.339 36 D HA 0.258 nan 4.640 nan 0.000 0.241 36 D C -0.180 176.155 176.300 0.059 0.000 1.183 36 D CA -0.587 53.459 54.000 0.076 0.000 0.859 36 D CB 0.656 41.490 40.800 0.057 0.000 1.067 36 D HN -0.080 8.343 8.370 0.088 0.000 0.484 37 L N 4.454 125.712 121.223 0.058 0.000 2.818 37 L HA 0.187 nan 4.340 nan 0.000 0.243 37 L C 0.742 177.630 176.870 0.030 0.000 1.185 37 L CA -0.665 54.202 54.840 0.045 0.000 0.988 37 L CB -0.255 41.834 42.059 0.049 0.000 1.292 37 L HN 0.079 8.350 8.230 0.069 0.000 0.519 38 G N -1.033 107.780 108.800 0.022 0.000 2.143 38 G HA2 -0.451 nan 3.960 nan 0.000 0.248 38 G HA3 -0.451 nan 3.960 nan 0.000 0.248 38 G C -0.529 174.367 174.900 -0.006 0.000 0.991 38 G CA 0.432 45.534 45.100 0.004 0.000 0.689 38 G HN 0.035 8.543 8.290 0.027 -0.201 0.522 39 N N -0.611 118.091 118.700 0.003 0.000 2.431 39 N HA 0.050 nan 4.740 nan 0.000 0.289 39 N C 0.064 175.542 175.510 -0.054 0.000 1.277 39 N CA -0.530 52.517 53.050 -0.005 0.000 0.972 39 N CB 0.970 39.474 38.487 0.029 0.000 1.143 39 N HN -0.301 8.050 8.380 0.020 0.041 0.578 40 E N -1.424 118.725 120.200 -0.085 0.000 2.150 40 E HA -0.136 nan 4.350 nan 0.000 0.193 40 E C -1.022 175.265 176.600 -0.522 0.000 0.985 40 E CA 1.998 58.237 56.400 -0.267 0.000 0.814 40 E CB 0.196 29.761 29.700 -0.226 0.000 0.752 40 E HN 0.386 8.726 8.360 -0.034 0.000 0.466 41 Y N -2.797 117.508 120.300 0.007 0.000 2.545 41 Y HA 0.227 nan 4.550 nan 0.000 0.348 41 Y C -2.436 173.479 175.900 0.024 0.000 1.002 41 Y CA -3.334 54.765 58.100 -0.001 0.000 1.039 41 Y CB 0.739 39.193 38.460 -0.010 0.000 1.271 41 Y HN -0.736 7.570 8.280 0.062 0.012 0.467 42 P HA -0.041 nan 4.420 nan 0.000 0.267 42 P C -1.502 175.970 177.300 0.288 0.000 1.201 42 P CA -0.096 63.118 63.100 0.190 0.000 0.775 42 P CB 0.170 31.967 31.700 0.161 0.000 0.854 43 V N -2.082 117.987 119.914 0.259 0.000 2.732 43 V HA 0.385 nan 4.120 nan 0.000 0.310 43 V C -0.779 175.399 176.094 0.141 0.000 1.053 43 V CA -2.628 59.801 62.300 0.215 0.000 0.957 43 V CB 2.146 34.038 31.823 0.115 0.000 1.018 43 V HN 0.411 8.722 8.190 0.201 0.000 0.452 44 L N 2.702 123.923 121.223 -0.003 0.000 2.360 44 L HA 0.436 nan 4.340 nan 0.000 0.276 44 L C -0.471 176.319 176.870 -0.133 0.000 1.121 44 L CA 0.638 55.327 54.840 -0.252 0.000 0.845 44 L CB 0.209 42.119 42.059 -0.249 0.000 1.143 44 L HN 0.054 8.320 8.230 0.061 0.000 0.452 45 V N 8.281 128.104 119.914 -0.151 0.000 2.709 45 V HA 0.304 nan 4.120 nan 0.000 0.308 45 V C -1.522 174.521 176.094 -0.084 0.000 1.062 45 V CA -1.240 61.010 62.300 -0.083 0.000 0.901 45 V CB 3.790 35.581 31.823 -0.052 0.000 1.003 45 V HN 0.625 8.675 8.190 -0.233 0.000 0.425 46 K N 5.102 125.469 120.400 -0.055 0.000 2.205 46 K HA 0.527 nan 4.320 nan 0.000 0.279 46 K C -0.986 175.595 176.600 -0.032 0.000 1.027 46 K CA -0.288 55.975 56.287 -0.039 0.000 0.932 46 K CB 0.846 33.331 32.500 -0.025 0.000 1.032 46 K HN 0.154 8.377 8.250 -0.045 0.000 0.466 47 V N 6.341 126.244 119.914 -0.019 0.000 2.495 47 V HA 0.235 nan 4.120 nan 0.000 0.298 47 V C -0.906 175.186 176.094 -0.003 0.000 1.031 47 V CA -0.864 61.430 62.300 -0.009 0.000 0.871 47 V CB 2.943 34.774 31.823 0.014 0.000 0.988 47 V HN 0.819 9.001 8.190 -0.012 0.000 0.432 48 T N 8.643 123.186 114.554 -0.019 0.000 2.749 48 T HA 0.531 nan 4.350 nan 0.000 0.287 48 T C -0.462 174.207 174.700 -0.052 0.000 0.970 48 T CA -0.214 61.864 62.100 -0.037 0.000 0.980 48 T CB -0.060 68.783 68.868 -0.042 0.000 0.924 48 T HN 0.282 8.507 8.240 -0.024 0.000 0.456 49 L N 5.667 126.830 121.223 -0.100 0.000 2.453 49 L HA 0.098 nan 4.340 nan 0.000 0.261 49 L C -0.074 176.714 176.870 -0.137 0.000 1.179 49 L CA 0.001 54.755 54.840 -0.144 0.000 0.813 49 L CB 0.540 42.436 42.059 -0.271 0.000 1.110 49 L HN 0.606 8.761 8.230 -0.125 0.000 0.466 50 D N 0.739 121.063 120.400 -0.128 0.000 2.312 50 D HA 0.040 nan 4.640 nan 0.000 0.248 50 D C -0.532 175.695 176.300 -0.122 0.000 1.086 50 D CA -0.398 53.541 54.000 -0.102 0.000 0.948 50 D CB 1.334 42.089 40.800 -0.076 0.000 1.162 50 D HN -0.248 8.256 8.370 -0.136 -0.216 0.446 51 E N 0.123 120.268 120.200 -0.091 0.000 2.502 51 E HA -0.358 nan 4.350 nan 0.000 0.261 51 E C 0.926 177.472 176.600 -0.090 0.000 0.974 51 E CA 1.808 58.156 56.400 -0.086 0.000 0.936 51 E CB 0.242 29.909 29.700 -0.054 0.000 0.926 51 E HN 0.241 8.558 8.360 -0.073 0.000 0.459 52 G N 4.535 113.277 108.800 -0.096 0.000 2.168 52 G HA2 -0.529 nan 3.960 nan 0.000 0.263 52 G HA3 -0.529 nan 3.960 nan 0.000 0.263 52 G C -0.507 174.333 174.900 -0.099 0.000 0.977 52 G CA 0.049 45.101 45.100 -0.080 0.000 0.659 52 G HN 0.558 8.785 8.290 -0.104 0.000 0.533 53 Q N 0.624 120.335 119.800 -0.149 0.000 2.257 53 Q HA 0.270 nan 4.340 nan 0.000 0.255 53 Q C -1.708 174.168 176.000 -0.207 0.000 0.920 53 Q CA -2.878 52.818 55.803 -0.179 0.000 0.927 53 Q CB 1.304 29.909 28.738 -0.222 0.000 1.229 53 Q HN -0.462 7.648 8.270 -0.171 0.057 0.433 54 P HA 0.036 nan 4.420 nan 0.000 0.273 54 P C -1.922 175.311 177.300 -0.112 0.000 1.250 54 P CA -0.210 62.864 63.100 -0.043 0.000 0.793 54 P CB 0.818 32.515 31.700 -0.004 0.000 1.011 55 A N -1.133 121.755 122.820 0.112 0.000 2.498 55 A HA -0.094 nan 4.320 nan 0.000 0.239 55 A C 0.013 177.570 177.584 -0.044 0.000 1.068 55 A CA 0.139 52.224 52.037 0.081 0.000 0.766 55 A CB 0.338 19.479 19.000 0.234 0.000 1.003 55 A HN -0.045 8.283 8.150 0.296 0.000 0.497 56 Y N 0.592 120.899 120.300 0.011 0.000 2.610 56 Y HA -0.308 nan 4.550 nan 0.000 0.332 56 Y C 0.167 176.121 175.900 0.090 0.000 1.201 56 Y CA 1.317 59.406 58.100 -0.019 0.000 1.465 56 Y CB 0.478 38.761 38.460 -0.297 0.000 1.283 56 Y HN -0.322 8.131 8.280 -0.130 -0.251 0.563 57 A N 5.528 128.548 122.820 0.332 0.000 2.366 57 A HA 0.115 nan 4.320 nan 0.000 0.249 57 A C -2.509 175.259 177.584 0.307 0.000 1.084 57 A CA -1.535 50.655 52.037 0.256 0.000 0.794 57 A CB -1.050 18.070 19.000 0.199 0.000 1.034 57 A HN 0.224 8.597 8.150 0.371 0.000 0.491 58 P HA -0.185 nan 4.420 nan 0.000 0.265 58 P C -1.418 175.977 177.300 0.159 0.000 1.187 58 P CA 0.619 63.830 63.100 0.185 0.000 0.766 58 P CB 0.030 31.798 31.700 0.115 0.000 0.820 59 G N 0.871 109.760 108.800 0.149 0.000 2.369 59 G HA2 -0.131 nan 3.960 nan 0.000 0.293 59 G HA3 -0.131 nan 3.960 nan 0.000 0.293 59 G C -3.109 171.761 174.900 -0.051 0.000 1.301 59 G CA -0.419 44.671 45.100 -0.016 0.000 0.913 59 G HN -0.088 8.323 8.290 0.201 0.000 0.540 60 L N -0.108 120.987 121.223 -0.215 0.000 2.325 60 L HA 0.756 nan 4.340 nan 0.000 0.279 60 L C -0.913 175.722 176.870 -0.392 0.000 1.054 60 L CA -0.213 54.536 54.840 -0.151 0.000 0.804 60 L CB 1.048 43.059 42.059 -0.080 0.000 1.200 60 L HN 0.064 8.154 8.230 -0.233 0.000 0.436 61 Y N 0.635 120.923 120.300 -0.021 0.000 2.615 61 Y HA 0.635 nan 4.550 nan 0.000 0.341 61 Y C -1.796 174.088 175.900 -0.028 0.000 1.089 61 Y CA -1.241 56.832 58.100 -0.045 0.000 1.049 61 Y CB 4.413 42.794 38.460 -0.132 0.000 1.296 61 Y HN 0.666 9.028 8.280 0.135 0.000 0.470 62 T N -0.393 114.257 114.554 0.159 0.000 2.858 62 T HA 0.627 nan 4.350 nan 0.000 0.285 62 T C -1.898 172.863 174.700 0.102 0.000 1.052 62 T CA -2.394 59.771 62.100 0.108 0.000 1.009 62 T CB 3.059 71.981 68.868 0.089 0.000 1.241 62 T HN 0.455 8.805 8.240 0.182 0.000 0.542 63 V N 2.420 122.393 119.914 0.098 0.000 2.432 63 V HA 0.335 nan 4.120 nan 0.000 0.275 63 V C -0.507 175.680 176.094 0.154 0.000 1.043 63 V CA -0.661 61.692 62.300 0.089 0.000 0.925 63 V CB -0.026 31.850 31.823 0.089 0.000 0.985 63 V HN 0.381 8.634 8.190 0.104 0.000 0.466 64 H N 6.879 125.972 119.070 0.037 0.000 2.629 64 H HA 0.103 nan 4.556 nan 0.000 0.357 64 H C 1.340 176.735 175.328 0.112 0.000 1.121 64 H CA -0.133 55.956 56.048 0.068 0.000 1.406 64 H CB 3.183 32.972 29.762 0.045 0.000 1.456 64 H HN 0.355 8.631 8.280 0.169 0.106 0.579 65 L N 4.708 125.722 121.223 -0.349 0.000 2.129 65 L HA -0.301 nan 4.340 nan 0.000 0.212 65 L C 1.523 178.421 176.870 0.047 0.000 1.087 65 L CA 2.616 57.420 54.840 -0.059 0.000 0.757 65 L CB -0.035 41.905 42.059 -0.198 0.000 0.896 65 L HN 0.645 8.431 8.230 -0.740 0.000 0.434 66 S N -1.490 114.190 115.700 -0.033 0.000 2.537 66 S HA -0.246 nan 4.470 nan 0.000 0.240 66 S C 2.106 176.714 174.600 0.014 0.000 0.981 66 S CA 2.442 60.704 58.200 0.103 0.000 0.948 66 S CB -0.708 62.650 63.200 0.263 0.000 0.759 66 S HN -0.422 7.717 8.310 -0.250 0.021 0.531 67 S N 3.269 118.885 115.700 -0.141 0.000 2.474 67 S HA -0.164 nan 4.470 nan 0.000 0.235 67 S C -0.610 173.681 174.600 -0.516 0.000 0.997 67 S CA 3.085 61.032 58.200 -0.420 0.000 0.949 67 S CB 0.298 63.042 63.200 -0.759 0.000 0.766 67 S HN -0.372 7.703 8.310 -0.102 0.174 0.517 68 F N 0.036 119.989 119.950 0.005 0.000 2.470 68 F HA 0.472 nan 4.527 nan 0.000 0.329 68 F C -0.942 174.858 175.800 -0.000 0.000 1.072 68 F CA -1.185 56.815 58.000 0.000 0.000 0.989 68 F CB 2.645 41.640 39.000 -0.008 0.000 1.193 68 F HN -0.652 7.617 8.300 0.042 0.056 0.481 69 K N -1.833 118.678 120.400 0.185 0.000 2.536 69 K HA 0.432 nan 4.320 nan 0.000 0.269 69 K C -2.157 174.496 176.600 0.088 0.000 0.965 69 K CA -1.366 54.982 56.287 0.101 0.000 0.860 69 K CB 3.442 35.974 32.500 0.053 0.000 1.423 69 K HN 0.526 8.906 8.250 0.217 0.000 0.438 70 V N 1.507 121.453 119.914 0.054 0.000 2.461 70 V HA 0.362 nan 4.120 nan 0.000 0.275 70 V C 0.320 176.431 176.094 0.029 0.000 1.047 70 V CA -0.295 62.030 62.300 0.043 0.000 0.955 70 V CB -0.830 31.009 31.823 0.026 0.000 0.988 70 V HN 0.327 8.543 8.190 0.044 0.000 0.471 71 G N 5.599 114.423 108.800 0.041 0.000 2.621 71 G HA2 0.355 nan 3.960 nan 0.000 0.271 71 G HA3 0.355 nan 3.960 nan 0.000 0.271 71 G C 0.470 175.347 174.900 -0.040 0.000 1.236 71 G CA -0.850 44.263 45.100 0.021 0.000 0.958 71 G HN 0.171 8.498 8.290 0.062 0.000 0.512 72 Q N -0.630 119.077 119.800 -0.154 0.000 2.437 72 Q HA -0.197 nan 4.340 nan 0.000 0.210 72 Q C 0.553 176.289 176.000 -0.441 0.000 0.972 72 Q CA 2.585 58.190 55.803 -0.330 0.000 0.903 72 Q CB -0.266 28.182 28.738 -0.483 0.000 0.967 72 Q HN 0.668 8.856 8.270 -0.137 0.000 0.486 73 F N -1.508 118.445 119.950 0.004 0.000 2.641 73 F HA 0.234 nan 4.527 nan 0.000 0.302 73 F C 0.168 175.970 175.800 0.003 0.000 1.098 73 F CA -0.709 57.293 58.000 0.003 0.000 1.318 73 F CB -0.255 38.747 39.000 0.004 0.000 1.035 73 F HN -0.503 7.781 8.300 0.038 0.038 0.551 74 G N -0.625 108.242 108.800 0.112 0.000 2.176 74 G HA2 -0.358 nan 3.960 nan 0.000 0.253 74 G HA3 -0.358 nan 3.960 nan 0.000 0.253 74 G C -1.010 173.934 174.900 0.073 0.000 0.979 74 G CA 0.058 45.201 45.100 0.073 0.000 0.641 74 G HN -0.321 7.834 8.290 0.061 0.171 0.530 75 S N -1.136 114.625 115.700 0.101 0.000 2.651 75 S HA 0.130 nan 4.470 nan 0.000 0.291 75 S C -0.465 174.177 174.600 0.071 0.000 1.141 75 S CA -0.876 57.369 58.200 0.076 0.000 1.027 75 S CB 1.793 65.041 63.200 0.081 0.000 1.043 75 S HN -0.536 7.805 8.310 0.147 0.057 0.530 76 L N 1.113 122.368 121.223 0.054 0.000 2.426 76 L HA 0.379 nan 4.340 nan 0.000 0.271 76 L C -0.673 176.261 176.870 0.106 0.000 1.169 76 L CA 0.522 55.403 54.840 0.068 0.000 0.836 76 L CB 0.743 42.816 42.059 0.022 0.000 1.112 76 L HN 0.201 8.452 8.230 0.036 0.000 0.465 77 M N 4.642 124.327 119.600 0.142 0.000 2.631 77 M HA 0.279 nan 4.480 nan 0.000 0.288 77 M C -1.380 175.025 176.300 0.176 0.000 1.260 77 M CA -0.968 54.415 55.300 0.139 0.000 0.842 77 M CB 4.777 37.434 32.600 0.094 0.000 1.743 77 M HN 0.617 8.996 8.290 0.148 0.000 0.461 78 I N 0.900 121.533 120.570 0.106 0.000 2.371 78 I HA -0.052 nan 4.170 nan 0.000 0.290 78 I C -0.409 175.684 176.117 -0.039 0.000 1.028 78 I CA 0.445 61.732 61.300 -0.022 0.000 1.345 78 I CB 0.900 38.858 38.000 -0.068 0.000 1.407 78 I HN 0.089 8.362 8.210 0.106 0.000 0.501 79 D N 9.304 129.659 120.400 -0.075 0.000 2.165 79 D HA 0.007 nan 4.640 nan 0.000 0.213 79 D C -0.449 175.808 176.300 -0.071 0.000 0.983 79 D CA 1.400 55.368 54.000 -0.053 0.000 0.881 79 D CB 1.385 42.160 40.800 -0.041 0.000 1.028 79 D HN 0.685 8.882 8.370 -0.116 0.103 0.457 80 R N -2.396 118.044 120.500 -0.100 0.000 2.604 80 R HA 0.212 nan 4.340 nan 0.000 0.281 80 R C -2.059 174.165 176.300 -0.127 0.000 1.020 80 R CA -1.504 54.542 56.100 -0.089 0.000 0.899 80 R CB 2.828 33.091 30.300 -0.061 0.000 1.205 80 R HN -0.596 7.601 8.270 -0.121 0.000 0.450 81 L N 3.869 125.022 121.223 -0.117 0.000 2.456 81 L HA -0.013 nan 4.340 nan 0.000 0.277 81 L C -1.001 175.820 176.870 -0.082 0.000 1.124 81 L CA 0.016 54.773 54.840 -0.139 0.000 0.880 81 L CB 0.042 42.035 42.059 -0.111 0.000 1.192 81 L HN 0.372 8.548 8.230 -0.090 0.000 0.463 82 R N 5.825 126.282 120.500 -0.072 0.000 2.338 82 R HA 0.511 nan 4.340 nan 0.000 0.317 82 R C -1.319 174.982 176.300 0.003 0.000 0.968 82 R CA -1.403 54.706 56.100 0.016 0.000 0.849 82 R CB 1.675 32.001 30.300 0.044 0.000 1.128 82 R HN 0.379 8.573 8.270 -0.126 0.000 0.448 83 L N 4.215 125.409 121.223 -0.049 0.000 2.334 83 L HA 0.821 nan 4.340 nan 0.000 0.272 83 L C -0.788 176.098 176.870 0.027 0.000 1.020 83 L CA -0.892 53.839 54.840 -0.181 0.000 0.812 83 L CB 1.799 43.367 42.059 -0.817 0.000 1.264 83 L HN -0.043 8.242 8.230 0.092 0.000 0.439 84 V N -3.483 116.520 119.914 0.147 0.000 2.925 84 V HA 0.663 nan 4.120 nan 0.000 0.311 84 V C -2.591 173.669 176.094 0.276 0.000 1.104 84 V CA -4.174 58.255 62.300 0.216 0.000 0.954 84 V CB 2.924 34.834 31.823 0.146 0.000 1.022 84 V HN 0.716 8.990 8.190 0.139 0.000 0.427 85 P HA 0.114 nan 4.420 nan 0.000 0.268 85 P C -1.332 175.943 177.300 -0.041 0.000 1.205 85 P CA -0.236 62.828 63.100 -0.058 0.000 0.771 85 P CB -0.037 31.619 31.700 -0.074 0.000 0.858 86 A N 0.000 122.749 122.820 -0.118 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 -0.051 0.000 0.836 86 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 86 A HN 0.000 7.995 8.150 -0.259 0.000 0.486