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 1gvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPAK 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 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 1.961 122.571 120.570 0.067 0.000 2.416 2 I HA 0.030 nan 4.170 nan 0.000 0.288 2 I C -1.533 174.622 176.117 0.062 0.000 1.051 2 I CA -0.003 61.337 61.300 0.067 0.000 1.375 2 I CB 0.272 38.322 38.000 0.083 0.000 1.407 2 I HN 0.013 8.272 8.210 0.082 0.000 0.516 3 K N 7.218 127.652 120.400 0.057 0.000 2.248 3 K HA 0.457 nan 4.320 nan 0.000 0.281 3 K C -1.649 174.997 176.600 0.076 0.000 1.054 3 K CA -0.181 56.143 56.287 0.061 0.000 0.903 3 K CB 0.761 33.291 32.500 0.049 0.000 1.077 3 K HN 0.225 8.506 8.250 0.052 0.000 0.474 4 V N 6.537 126.505 119.914 0.091 0.000 2.555 4 V HA 0.675 nan 4.120 nan 0.000 0.302 4 V C -1.986 174.204 176.094 0.160 0.000 1.038 4 V CA -1.530 60.830 62.300 0.099 0.000 0.887 4 V CB 2.436 34.279 31.823 0.034 0.000 0.991 4 V HN 0.583 8.832 8.190 0.098 0.000 0.434 5 E N 5.522 125.825 120.200 0.172 0.000 2.224 5 E HA 0.734 nan 4.350 nan 0.000 0.265 5 E C -1.524 175.207 176.600 0.218 0.000 0.878 5 E CA -2.016 54.509 56.400 0.209 0.000 0.759 5 E CB 3.797 33.603 29.700 0.177 0.000 1.164 5 E HN 0.830 9.291 8.360 0.168 0.000 0.414 6 I N 8.114 128.826 120.570 0.237 0.000 2.291 6 I HA 0.166 nan 4.170 nan 0.000 0.290 6 I C -0.720 175.514 176.117 0.195 0.000 1.050 6 I CA -1.883 59.531 61.300 0.189 0.000 1.245 6 I CB -0.774 37.345 38.000 0.198 0.000 1.405 6 I HN 0.651 9.058 8.210 0.327 0.000 0.478 7 K N 8.152 128.674 120.400 0.204 0.000 2.286 7 K HA 0.015 nan 4.320 nan 0.000 0.256 7 K C -0.449 176.227 176.600 0.126 0.000 0.999 7 K CA -1.602 54.785 56.287 0.168 0.000 0.908 7 K CB -1.549 31.078 32.500 0.211 0.000 0.981 7 K HN 0.155 8.561 8.250 0.260 0.000 0.500 8 P HA -0.175 nan 4.420 nan 0.000 0.217 8 P C 1.444 178.786 177.300 0.070 0.000 1.148 8 P CA 2.772 65.918 63.100 0.076 0.000 0.828 8 P CB 0.066 31.801 31.700 0.058 0.000 0.783 9 S N -5.520 110.225 115.700 0.074 0.000 2.515 9 S HA -0.170 nan 4.470 nan 0.000 0.231 9 S C 0.980 175.615 174.600 0.057 0.000 0.987 9 S CA 2.041 60.277 58.200 0.061 0.000 0.936 9 S CB -0.713 62.527 63.200 0.067 0.000 0.766 9 S HN 0.116 8.466 8.310 0.084 0.011 0.528 10 Q N -0.483 119.361 119.800 0.073 0.000 2.179 10 Q HA 0.243 nan 4.340 nan 0.000 0.213 10 Q C -0.037 176.013 176.000 0.083 0.000 0.833 10 Q CA -0.536 55.304 55.803 0.063 0.000 0.990 10 Q CB 0.567 29.339 28.738 0.056 0.000 1.132 10 Q HN -0.515 7.627 8.270 0.091 0.183 0.493 11 A N -1.211 121.661 122.820 0.087 0.000 2.172 11 A HA -0.142 nan 4.320 nan 0.000 0.216 11 A C -0.415 177.233 177.584 0.108 0.000 1.154 11 A CA 1.410 53.509 52.037 0.104 0.000 0.701 11 A CB 0.166 19.220 19.000 0.090 0.000 0.789 11 A HN -0.632 7.505 8.150 0.077 0.060 0.465 12 Q N -2.163 117.679 119.800 0.070 0.000 2.235 12 Q HA 0.090 nan 4.340 nan 0.000 0.256 12 Q C -1.553 174.492 176.000 0.076 0.000 0.951 12 Q CA -0.865 54.951 55.803 0.021 0.000 0.890 12 Q CB 2.011 30.695 28.738 -0.089 0.000 1.279 12 Q HN -0.500 7.740 8.270 0.052 0.062 0.444 13 F N -2.483 117.463 119.950 -0.007 0.000 2.497 13 F HA 0.809 nan 4.527 nan 0.000 0.331 13 F C -0.889 174.906 175.800 -0.009 0.000 1.060 13 F CA -2.684 55.310 58.000 -0.010 0.000 0.989 13 F CB 1.929 40.917 39.000 -0.020 0.000 1.245 13 F HN -0.264 7.779 8.300 -0.428 0.000 0.486 14 T N -3.870 110.746 114.554 0.103 0.000 2.942 14 T HA 0.360 nan 4.350 nan 0.000 0.289 14 T C -1.665 173.139 174.700 0.173 0.000 1.044 14 T CA -1.462 60.648 62.100 0.016 0.000 1.023 14 T CB 1.911 70.782 68.868 0.005 0.000 1.123 14 T HN 0.573 8.939 8.240 0.210 0.000 0.512 15 T N 2.303 116.925 114.554 0.113 0.000 2.824 15 T HA 0.492 nan 4.350 nan 0.000 0.282 15 T C -0.380 174.369 174.700 0.081 0.000 0.993 15 T CA -0.337 61.848 62.100 0.142 0.000 0.967 15 T CB 0.959 69.912 68.868 0.141 0.000 0.960 15 T HN 0.015 8.277 8.240 0.036 0.000 0.441 16 R N 6.191 126.749 120.500 0.097 0.000 2.474 16 R HA 0.494 nan 4.340 nan 0.000 0.295 16 R C -1.122 175.216 176.300 0.064 0.000 0.980 16 R CA -0.876 55.279 56.100 0.091 0.000 0.934 16 R CB 2.656 33.048 30.300 0.153 0.000 1.101 16 R HN 0.801 9.143 8.270 0.120 0.000 0.469 17 S N 0.046 115.719 115.700 -0.045 0.000 2.704 17 S HA 0.831 nan 4.470 nan 0.000 0.296 17 S C -1.456 172.762 174.600 -0.636 0.000 1.138 17 S CA -1.270 56.753 58.200 -0.295 0.000 0.875 17 S CB 3.689 66.767 63.200 -0.203 0.000 1.151 17 S HN 0.170 8.466 8.310 -0.023 0.000 0.500 18 G N -1.668 106.486 108.800 -1.077 0.000 2.333 18 G HA2 -0.086 nan 3.960 nan 0.000 0.288 18 G HA3 -0.086 nan 3.960 nan 0.000 0.288 18 G C -3.410 171.062 174.900 -0.714 0.000 1.286 18 G CA 0.437 44.988 45.100 -0.915 0.000 0.865 18 G HN -0.260 7.436 8.290 -0.989 0.000 0.506 19 V N -0.575 119.221 119.914 -0.197 0.000 2.686 19 V HA 0.372 nan 4.120 nan 0.000 0.306 19 V C -1.236 174.972 176.094 0.189 0.000 1.065 19 V CA -1.198 61.121 62.300 0.032 0.000 0.894 19 V CB 3.358 35.172 31.823 -0.015 0.000 1.004 19 V HN 0.042 8.189 8.190 -0.072 0.000 0.424 20 S N 5.867 121.688 115.700 0.201 0.000 2.563 20 S HA -0.006 nan 4.470 nan 0.000 0.284 20 S C 1.915 176.559 174.600 0.073 0.000 1.331 20 S CA -0.148 58.128 58.200 0.128 0.000 1.047 20 S CB 1.322 64.576 63.200 0.090 0.000 0.859 20 S HN 0.613 8.939 8.310 0.213 0.112 0.514 21 R N 5.242 125.772 120.500 0.051 0.000 2.200 21 R HA -0.252 nan 4.340 nan 0.000 0.234 21 R C 1.079 177.394 176.300 0.025 0.000 1.127 21 R CA 2.334 58.454 56.100 0.033 0.000 0.989 21 R CB -0.437 29.876 30.300 0.022 0.000 0.869 21 R HN 0.507 8.806 8.270 0.049 0.000 0.459 22 Q N -0.614 119.202 119.800 0.026 0.000 2.373 22 Q HA -0.056 nan 4.340 nan 0.000 0.206 22 Q C 0.531 176.545 176.000 0.022 0.000 0.942 22 Q CA -0.234 55.581 55.803 0.020 0.000 0.953 22 Q CB 0.094 28.842 28.738 0.017 0.000 1.022 22 Q HN -0.485 7.755 8.270 0.031 0.049 0.502 23 G N -0.502 108.314 108.800 0.027 0.000 2.336 23 G HA2 -0.464 nan 3.960 nan 0.000 0.233 23 G HA3 -0.464 nan 3.960 nan 0.000 0.233 23 G C -0.832 174.085 174.900 0.028 0.000 1.053 23 G CA -0.322 44.791 45.100 0.022 0.000 0.625 23 G HN 0.132 8.259 8.290 0.031 0.181 0.511 24 K N 4.293 124.718 120.400 0.040 0.000 2.395 24 K HA 0.135 nan 4.320 nan 0.000 0.283 24 K C -1.533 175.111 176.600 0.073 0.000 1.068 24 K CA -2.063 54.254 56.287 0.050 0.000 1.039 24 K CB 0.166 32.698 32.500 0.054 0.000 0.924 24 K HN -0.128 8.063 8.250 0.039 0.083 0.468 25 P HA -0.058 nan 4.420 nan 0.000 0.267 25 P C -1.563 175.758 177.300 0.035 0.000 1.209 25 P CA 0.225 63.312 63.100 -0.021 0.000 0.763 25 P CB -0.365 31.302 31.700 -0.054 0.000 0.816 26 Y N 2.553 122.851 120.300 -0.003 0.000 2.567 26 Y HA 0.351 nan 4.550 nan 0.000 0.333 26 Y C -1.775 174.124 175.900 -0.001 0.000 1.106 26 Y CA -2.337 55.760 58.100 -0.005 0.000 1.157 26 Y CB 2.039 40.495 38.460 -0.006 0.000 1.277 26 Y HN 0.528 8.509 8.280 -0.295 0.122 0.490 27 S N -0.309 115.511 115.700 0.200 0.000 2.619 27 S HA 0.509 nan 4.470 nan 0.000 0.280 27 S C -1.376 173.327 174.600 0.171 0.000 1.150 27 S CA -0.708 57.565 58.200 0.122 0.000 0.978 27 S CB 1.332 64.558 63.200 0.044 0.000 1.041 27 S HN -0.044 8.412 8.310 0.244 0.000 0.485 28 L N 7.034 128.366 121.223 0.181 0.000 2.356 28 L HA 0.376 nan 4.340 nan 0.000 0.277 28 L C -1.665 175.259 176.870 0.089 0.000 0.996 28 L CA -0.830 54.077 54.840 0.113 0.000 0.822 28 L CB 3.316 45.445 42.059 0.116 0.000 1.256 28 L HN 0.895 9.129 8.230 0.186 0.108 0.413 29 N N 4.038 122.755 118.700 0.029 0.000 2.438 29 N HA 0.364 nan 4.740 nan 0.000 0.282 29 N C -1.541 173.996 175.510 0.045 0.000 1.037 29 N CA 0.017 53.093 53.050 0.044 0.000 0.942 29 N CB 1.476 39.829 38.487 -0.224 0.000 1.136 29 N HN 0.533 8.902 8.380 -0.018 0.000 0.481 30 E N 2.683 122.961 120.200 0.130 0.000 2.238 30 E HA 0.569 nan 4.350 nan 0.000 0.267 30 E C -2.391 174.287 176.600 0.130 0.000 0.887 30 E CA -1.455 54.999 56.400 0.089 0.000 0.769 30 E CB 3.816 33.556 29.700 0.067 0.000 1.187 30 E HN 0.521 9.011 8.360 0.217 0.000 0.416 31 Q N 3.086 122.939 119.800 0.087 0.000 2.397 31 Q HA 0.613 nan 4.340 nan 0.000 0.275 31 Q C -2.149 173.866 176.000 0.026 0.000 1.090 31 Q CA -1.426 54.431 55.803 0.091 0.000 0.809 31 Q CB 4.043 32.861 28.738 0.133 0.000 1.362 31 Q HN 0.296 8.600 8.270 0.057 0.000 0.431 32 L N 1.840 123.060 121.223 -0.004 0.000 2.399 32 L HA 0.662 nan 4.340 nan 0.000 0.265 32 L C -0.514 176.295 176.870 -0.102 0.000 1.089 32 L CA -0.777 54.018 54.840 -0.075 0.000 0.802 32 L CB 2.056 44.049 42.059 -0.109 0.000 1.180 32 L HN 0.295 8.535 8.230 0.016 0.000 0.454 33 C N -2.167 117.023 119.300 -0.185 0.000 3.320 33 C HA 0.639 nan 4.460 nan 0.000 0.335 33 C C -2.173 172.633 174.990 -0.306 0.000 1.430 33 C CA -2.562 56.355 59.018 -0.169 0.000 1.271 33 C CB 3.625 31.310 27.740 -0.091 0.000 1.609 33 C HN 0.535 8.641 8.230 -0.206 0.000 0.457 34 Y N -1.673 118.639 120.300 0.021 0.000 2.335 34 Y HA 0.594 nan 4.550 nan 0.000 0.338 34 Y C -1.316 174.601 175.900 0.028 0.000 0.977 34 Y CA -1.110 57.008 58.100 0.030 0.000 1.114 34 Y CB 2.279 40.766 38.460 0.044 0.000 1.182 34 Y HN 0.233 8.598 8.280 0.141 0.000 0.463 35 V N 4.608 124.640 119.914 0.197 0.000 2.448 35 V HA 0.325 nan 4.120 nan 0.000 0.295 35 V C -1.565 174.604 176.094 0.125 0.000 1.025 35 V CA -1.590 60.783 62.300 0.121 0.000 0.859 35 V CB 2.405 34.266 31.823 0.064 0.000 0.988 35 V HN 0.959 9.273 8.190 0.206 0.000 0.431 36 D N 8.035 128.493 120.400 0.097 0.000 2.352 36 D HA 0.188 nan 4.640 nan 0.000 0.245 36 D C -0.376 175.958 176.300 0.057 0.000 1.224 36 D CA -0.507 53.537 54.000 0.073 0.000 0.879 36 D CB 0.812 41.644 40.800 0.052 0.000 1.057 36 D HN 0.261 8.686 8.370 0.091 0.000 0.491 37 L N 5.426 126.682 121.223 0.055 0.000 2.653 37 L HA 0.120 nan 4.340 nan 0.000 0.231 37 L C 0.594 177.481 176.870 0.027 0.000 1.153 37 L CA -1.606 53.260 54.840 0.043 0.000 0.933 37 L CB -0.104 41.984 42.059 0.048 0.000 1.175 37 L HN -0.130 8.140 8.230 0.066 0.000 0.473 38 G N -1.590 107.221 108.800 0.018 0.000 2.137 38 G HA2 -0.481 nan 3.960 nan 0.000 0.237 38 G HA3 -0.481 nan 3.960 nan 0.000 0.237 38 G C -0.214 174.680 174.900 -0.011 0.000 1.002 38 G CA 0.085 45.185 45.100 -0.001 0.000 0.702 38 G HN -0.166 8.326 8.290 0.023 -0.188 0.515 39 N N -0.257 118.442 118.700 -0.003 0.000 2.431 39 N HA 0.110 nan 4.740 nan 0.000 0.289 39 N C 0.293 175.761 175.510 -0.070 0.000 1.277 39 N CA -0.858 52.185 53.050 -0.012 0.000 0.972 39 N CB 0.778 39.281 38.487 0.027 0.000 1.143 39 N HN -0.141 8.211 8.380 0.014 0.037 0.578 40 E N -0.396 119.743 120.200 -0.102 0.000 2.048 40 E HA -0.195 nan 4.350 nan 0.000 0.202 40 E C -0.414 175.839 176.600 -0.580 0.000 1.021 40 E CA 2.233 58.450 56.400 -0.306 0.000 0.825 40 E CB -0.344 29.211 29.700 -0.241 0.000 0.756 40 E HN 0.479 8.811 8.360 -0.048 0.000 0.454 41 Y N -1.661 118.638 120.300 -0.001 0.000 2.598 41 Y HA 0.298 nan 4.550 nan 0.000 0.340 41 Y C -2.234 173.671 175.900 0.008 0.000 1.038 41 Y CA -3.118 54.972 58.100 -0.017 0.000 1.100 41 Y CB 0.563 39.005 38.460 -0.030 0.000 1.281 41 Y HN -0.678 7.630 8.280 0.046 0.000 0.488 42 P HA -0.030 nan 4.420 nan 0.000 0.269 42 P C -1.541 175.927 177.300 0.279 0.000 1.217 42 P CA -0.153 63.050 63.100 0.173 0.000 0.783 42 P CB 0.279 32.061 31.700 0.137 0.000 0.898 43 V N -3.278 116.797 119.914 0.268 0.000 2.732 43 V HA 0.426 nan 4.120 nan 0.000 0.310 43 V C -1.073 175.138 176.094 0.194 0.000 1.053 43 V CA -2.838 59.599 62.300 0.228 0.000 0.957 43 V CB 2.351 34.246 31.823 0.121 0.000 1.018 43 V HN 0.541 8.759 8.190 0.216 0.102 0.452 44 L N 2.153 123.407 121.223 0.051 0.000 2.290 44 L HA 0.588 nan 4.340 nan 0.000 0.284 44 L C -0.572 176.229 176.870 -0.114 0.000 1.078 44 L CA 0.233 54.947 54.840 -0.209 0.000 0.815 44 L CB 0.539 42.462 42.059 -0.228 0.000 1.162 44 L HN 0.089 8.376 8.230 0.096 0.000 0.435 45 V N 6.931 126.759 119.914 -0.143 0.000 2.656 45 V HA 0.310 nan 4.120 nan 0.000 0.307 45 V C -1.922 174.119 176.094 -0.088 0.000 1.051 45 V CA -1.320 60.931 62.300 -0.082 0.000 0.893 45 V CB 3.711 35.504 31.823 -0.051 0.000 0.999 45 V HN 0.694 8.746 8.190 -0.230 0.000 0.426 46 K N 5.713 126.079 120.400 -0.057 0.000 2.248 46 K HA 0.426 nan 4.320 nan 0.000 0.281 46 K C -0.418 176.164 176.600 -0.031 0.000 1.054 46 K CA -0.267 55.995 56.287 -0.041 0.000 0.903 46 K CB 0.836 33.321 32.500 -0.026 0.000 1.077 46 K HN 0.211 8.434 8.250 -0.045 0.000 0.474 47 I N 7.929 128.486 120.570 -0.023 0.000 2.396 47 I HA 0.106 nan 4.170 nan 0.000 0.292 47 I C -0.967 175.151 176.117 0.002 0.000 0.999 47 I CA -0.402 60.891 61.300 -0.012 0.000 1.310 47 I CB 1.745 39.751 38.000 0.010 0.000 1.404 47 I HN 0.639 8.836 8.210 -0.021 0.000 0.496 48 T N 8.260 122.808 114.554 -0.009 0.000 2.743 48 T HA 0.363 nan 4.350 nan 0.000 0.292 48 T C -0.442 174.241 174.700 -0.028 0.000 0.972 48 T CA -0.586 61.505 62.100 -0.015 0.000 0.967 48 T CB 0.151 69.005 68.868 -0.023 0.000 0.926 48 T HN 0.340 8.569 8.240 -0.019 0.000 0.459 49 L N 6.278 127.467 121.223 -0.056 0.000 2.473 49 L HA -0.043 nan 4.340 nan 0.000 0.268 49 L C 0.381 177.187 176.870 -0.107 0.000 1.215 49 L CA -0.435 54.340 54.840 -0.109 0.000 0.823 49 L CB 0.097 42.015 42.059 -0.234 0.000 1.099 49 L HN 0.492 8.688 8.230 -0.057 0.000 0.483 50 D N 1.958 122.289 120.400 -0.114 0.000 2.357 50 D HA -0.076 nan 4.640 nan 0.000 0.242 50 D C -0.261 175.971 176.300 -0.113 0.000 1.153 50 D CA 0.129 54.071 54.000 -0.097 0.000 0.918 50 D CB 0.927 41.676 40.800 -0.085 0.000 1.181 50 D HN -0.338 8.174 8.370 -0.121 -0.215 0.435 51 E N 1.705 121.856 120.200 -0.081 0.000 2.765 51 E HA -0.391 nan 4.350 nan 0.000 0.256 51 E C 0.759 177.303 176.600 -0.093 0.000 0.935 51 E CA 1.697 58.053 56.400 -0.074 0.000 0.954 51 E CB 0.109 29.782 29.700 -0.045 0.000 0.908 51 E HN 0.357 8.679 8.360 -0.063 0.000 0.500 52 G N 5.041 113.776 108.800 -0.108 0.000 2.184 52 G HA2 -0.477 nan 3.960 nan 0.000 0.264 52 G HA3 -0.477 nan 3.960 nan 0.000 0.264 52 G C -0.489 174.323 174.900 -0.147 0.000 0.975 52 G CA 0.057 45.091 45.100 -0.110 0.000 0.642 52 G HN 0.632 8.856 8.290 -0.111 0.000 0.536 53 Q N 1.149 120.831 119.800 -0.197 0.000 2.230 53 Q HA 0.383 nan 4.340 nan 0.000 0.253 53 Q C -2.130 173.663 176.000 -0.345 0.000 0.919 53 Q CA -2.993 52.663 55.803 -0.245 0.000 0.908 53 Q CB 0.873 29.455 28.738 -0.259 0.000 1.245 53 Q HN -0.417 7.674 8.270 -0.195 0.062 0.437 54 P HA 0.038 nan 4.420 nan 0.000 0.275 54 P C -1.797 175.251 177.300 -0.420 0.000 1.266 54 P CA -0.717 62.184 63.100 -0.331 0.000 0.793 54 P CB 0.827 32.432 31.700 -0.157 0.000 1.074 55 A N -1.256 121.398 122.820 -0.276 0.000 2.540 55 A HA -0.140 nan 4.320 nan 0.000 0.239 55 A C 0.083 177.582 177.584 -0.142 0.000 1.061 55 A CA 0.340 52.305 52.037 -0.121 0.000 0.758 55 A CB 0.180 19.315 19.000 0.224 0.000 0.991 55 A HN -0.054 7.980 8.150 -0.193 0.000 0.502 56 Y N 0.937 121.203 120.300 -0.056 0.000 2.620 56 Y HA -0.315 nan 4.550 nan 0.000 0.330 56 Y C 0.173 176.115 175.900 0.071 0.000 1.186 56 Y CA 1.382 59.444 58.100 -0.064 0.000 1.467 56 Y CB 0.478 38.738 38.460 -0.333 0.000 1.262 56 Y HN -0.188 8.328 8.280 -0.103 -0.298 0.550 57 A N 6.287 129.299 122.820 0.320 0.000 2.425 57 A HA 0.066 nan 4.320 nan 0.000 0.242 57 A C -2.446 175.327 177.584 0.315 0.000 1.077 57 A CA -1.449 50.745 52.037 0.261 0.000 0.781 57 A CB -1.050 18.074 19.000 0.206 0.000 1.020 57 A HN 0.227 8.589 8.150 0.354 0.000 0.494 58 P HA -0.191 nan 4.420 nan 0.000 0.266 58 P C -1.371 176.039 177.300 0.184 0.000 1.193 58 P CA 0.604 63.825 63.100 0.201 0.000 0.770 58 P CB 0.117 31.895 31.700 0.130 0.000 0.836 59 G N 0.299 109.206 108.800 0.179 0.000 2.369 59 G HA2 -0.148 nan 3.960 nan 0.000 0.295 59 G HA3 -0.148 nan 3.960 nan 0.000 0.295 59 G C -3.124 171.790 174.900 0.024 0.000 1.298 59 G CA -0.476 44.644 45.100 0.035 0.000 0.940 59 G HN 0.164 8.583 8.290 0.216 0.000 0.536 60 L N 0.063 121.187 121.223 -0.164 0.000 2.289 60 L HA 0.719 nan 4.340 nan 0.000 0.285 60 L C -0.976 175.685 176.870 -0.348 0.000 1.049 60 L CA -0.137 54.631 54.840 -0.120 0.000 0.804 60 L CB 0.874 42.891 42.059 -0.071 0.000 1.195 60 L HN 0.067 8.190 8.230 -0.179 0.000 0.428 61 Y N 1.526 121.814 120.300 -0.021 0.000 2.609 61 Y HA 0.652 nan 4.550 nan 0.000 0.342 61 Y C -1.770 174.113 175.900 -0.028 0.000 1.058 61 Y CA -1.345 56.729 58.100 -0.044 0.000 1.055 61 Y CB 4.396 42.775 38.460 -0.134 0.000 1.292 61 Y HN 0.837 9.216 8.280 0.164 0.000 0.476 62 T N -0.204 114.445 114.554 0.159 0.000 2.888 62 T HA 0.658 nan 4.350 nan 0.000 0.288 62 T C -1.818 172.945 174.700 0.104 0.000 1.063 62 T CA -2.354 59.811 62.100 0.108 0.000 1.010 62 T CB 3.040 71.958 68.868 0.083 0.000 1.214 62 T HN 0.512 8.863 8.240 0.184 0.000 0.533 63 V N 2.829 122.799 119.914 0.092 0.000 2.432 63 V HA 0.286 nan 4.120 nan 0.000 0.271 63 V C -0.503 175.674 176.094 0.138 0.000 1.046 63 V CA -0.233 62.116 62.300 0.082 0.000 0.945 63 V CB -0.448 31.422 31.823 0.079 0.000 0.992 63 V HN 0.460 8.708 8.190 0.097 0.000 0.471 64 H N 7.066 126.155 119.070 0.032 0.000 2.683 64 H HA 0.092 nan 4.556 nan 0.000 0.339 64 H C 0.985 176.373 175.328 0.099 0.000 1.081 64 H CA 0.138 56.225 56.048 0.064 0.000 1.432 64 H CB 2.784 32.572 29.762 0.043 0.000 1.462 64 H HN 0.506 8.884 8.280 0.163 0.000 0.557 65 L N 4.974 126.008 121.223 -0.314 0.000 2.064 65 L HA -0.416 nan 4.340 nan 0.000 0.216 65 L C 1.639 178.574 176.870 0.109 0.000 1.077 65 L CA 3.280 58.116 54.840 -0.006 0.000 0.766 65 L CB -0.236 41.749 42.059 -0.123 0.000 0.890 65 L HN 0.757 8.723 8.230 -0.441 0.000 0.435 66 S N -3.028 112.706 115.700 0.058 0.000 2.571 66 S HA -0.299 nan 4.470 nan 0.000 0.245 66 S C 1.614 176.242 174.600 0.047 0.000 0.976 66 S CA 2.300 60.595 58.200 0.158 0.000 0.954 66 S CB -0.737 62.631 63.200 0.281 0.000 0.756 66 S HN -0.416 7.788 8.310 -0.177 0.000 0.535 67 S N 3.558 119.188 115.700 -0.118 0.000 2.481 67 S HA -0.160 nan 4.470 nan 0.000 0.231 67 S C -0.278 174.045 174.600 -0.462 0.000 0.996 67 S CA 3.399 61.364 58.200 -0.391 0.000 0.942 67 S CB 0.210 62.964 63.200 -0.742 0.000 0.768 67 S HN -0.132 8.062 8.310 -0.087 0.063 0.520 68 F N 0.298 120.259 119.950 0.018 0.000 2.432 68 F HA 0.422 nan 4.527 nan 0.000 0.329 68 F C -0.790 175.016 175.800 0.009 0.000 1.076 68 F CA -0.972 57.034 58.000 0.010 0.000 1.018 68 F CB 2.053 41.053 39.000 0.000 0.000 1.201 68 F HN -0.589 7.690 8.300 0.045 0.048 0.489 69 K N -1.769 118.749 120.400 0.196 0.000 2.533 69 K HA 0.453 nan 4.320 nan 0.000 0.272 69 K C -2.064 174.593 176.600 0.094 0.000 0.985 69 K CA -1.565 54.788 56.287 0.111 0.000 0.876 69 K CB 3.408 35.945 32.500 0.061 0.000 1.452 69 K HN 0.811 9.198 8.250 0.228 0.000 0.439 70 V N 1.602 121.552 119.914 0.059 0.000 2.488 70 V HA 0.331 nan 4.120 nan 0.000 0.277 70 V C 0.339 176.455 176.094 0.037 0.000 1.046 70 V CA -0.008 62.321 62.300 0.048 0.000 0.986 70 V CB -0.971 30.870 31.823 0.031 0.000 0.989 70 V HN 0.311 8.530 8.190 0.049 0.000 0.475 71 G N 6.354 115.184 108.800 0.051 0.000 2.653 71 G HA2 0.310 nan 3.960 nan 0.000 0.265 71 G HA3 0.310 nan 3.960 nan 0.000 0.265 71 G C 0.466 175.349 174.900 -0.028 0.000 1.237 71 G CA -0.758 44.361 45.100 0.031 0.000 0.946 71 G HN 0.515 8.847 8.290 0.070 0.000 0.522 72 Q N -0.656 119.058 119.800 -0.143 0.000 2.437 72 Q HA -0.248 nan 4.340 nan 0.000 0.210 72 Q C 0.656 176.408 176.000 -0.414 0.000 0.972 72 Q CA 2.668 58.279 55.803 -0.320 0.000 0.903 72 Q CB -0.219 28.221 28.738 -0.497 0.000 0.967 72 Q HN 0.681 8.875 8.270 -0.126 0.000 0.486 73 F N -1.508 118.446 119.950 0.006 0.000 2.639 73 F HA 0.246 nan 4.527 nan 0.000 0.300 73 F C 0.220 176.023 175.800 0.005 0.000 1.109 73 F CA -0.843 57.160 58.000 0.005 0.000 1.335 73 F CB -0.631 38.372 39.000 0.005 0.000 1.014 73 F HN -0.591 7.700 8.300 0.060 0.045 0.537 74 G N -0.296 108.580 108.800 0.126 0.000 2.184 74 G HA2 -0.389 nan 3.960 nan 0.000 0.264 74 G HA3 -0.389 nan 3.960 nan 0.000 0.264 74 G C -0.927 174.020 174.900 0.079 0.000 0.975 74 G CA 0.328 45.477 45.100 0.082 0.000 0.642 74 G HN -0.258 7.992 8.290 0.066 0.079 0.536 75 S N -1.850 113.914 115.700 0.105 0.000 2.654 75 S HA 0.100 nan 4.470 nan 0.000 0.283 75 S C -0.680 173.963 174.600 0.072 0.000 1.180 75 S CA -1.321 56.924 58.200 0.076 0.000 1.021 75 S CB 1.729 64.976 63.200 0.078 0.000 1.018 75 S HN -0.677 7.657 8.310 0.158 0.070 0.532 76 L N 1.443 122.697 121.223 0.052 0.000 2.410 76 L HA 0.190 nan 4.340 nan 0.000 0.273 76 L C -0.820 176.113 176.870 0.104 0.000 1.152 76 L CA 0.670 55.549 54.840 0.065 0.000 0.855 76 L CB 0.562 42.630 42.059 0.016 0.000 1.129 76 L HN 0.194 8.445 8.230 0.034 0.000 0.463 77 M N 6.285 125.967 119.600 0.136 0.000 2.662 77 M HA 0.268 nan 4.480 nan 0.000 0.310 77 M C -1.152 175.267 176.300 0.198 0.000 1.204 77 M CA -1.164 54.223 55.300 0.145 0.000 0.891 77 M CB 4.439 37.099 32.600 0.100 0.000 1.732 77 M HN 0.816 9.184 8.290 0.130 0.000 0.467 78 I N 2.145 122.798 120.570 0.139 0.000 2.416 78 I HA -0.175 nan 4.170 nan 0.000 0.288 78 I C -0.791 175.314 176.117 -0.021 0.000 1.051 78 I CA 0.516 61.819 61.300 0.005 0.000 1.375 78 I CB 0.688 38.656 38.000 -0.054 0.000 1.407 78 I HN 0.195 8.478 8.210 0.121 0.000 0.516 79 D N 7.456 127.823 120.400 -0.056 0.000 2.113 79 D HA -0.121 nan 4.640 nan 0.000 0.206 79 D C -0.237 176.025 176.300 -0.063 0.000 0.979 79 D CA 1.770 55.744 54.000 -0.043 0.000 0.862 79 D CB 1.277 42.059 40.800 -0.032 0.000 1.013 79 D HN 0.686 8.912 8.370 -0.078 0.097 0.455 80 R N -2.822 117.622 120.500 -0.093 0.000 2.548 80 R HA 0.181 nan 4.340 nan 0.000 0.280 80 R C -1.833 174.392 176.300 -0.125 0.000 1.061 80 R CA -0.652 55.397 56.100 -0.085 0.000 0.915 80 R CB 2.035 32.300 30.300 -0.058 0.000 1.210 80 R HN -0.702 7.498 8.270 -0.117 0.000 0.442 81 L N 4.668 125.818 121.223 -0.121 0.000 2.565 81 L HA -0.115 nan 4.340 nan 0.000 0.275 81 L C -0.956 175.858 176.870 -0.094 0.000 1.137 81 L CA 0.235 54.987 54.840 -0.147 0.000 0.915 81 L CB 0.010 41.994 42.059 -0.124 0.000 1.232 81 L HN 0.374 8.548 8.230 -0.093 0.000 0.473 82 R N 5.590 126.041 120.500 -0.083 0.000 2.255 82 R HA 0.408 nan 4.340 nan 0.000 0.326 82 R C -1.254 175.049 176.300 0.005 0.000 0.986 82 R CA -1.357 54.746 56.100 0.004 0.000 0.847 82 R CB 1.088 31.404 30.300 0.027 0.000 1.111 82 R HN 0.016 8.203 8.270 -0.138 0.000 0.452 83 L N 4.283 125.482 121.223 -0.040 0.000 2.334 83 L HA 0.832 nan 4.340 nan 0.000 0.272 83 L C -0.658 176.275 176.870 0.105 0.000 1.020 83 L CA -0.928 53.837 54.840 -0.125 0.000 0.812 83 L CB 1.663 43.284 42.059 -0.729 0.000 1.264 83 L HN -0.104 8.179 8.230 0.089 0.000 0.439 84 V N -3.875 116.168 119.914 0.215 0.000 2.876 84 V HA 0.670 nan 4.120 nan 0.000 0.312 84 V C -2.494 173.769 176.094 0.281 0.000 1.085 84 V CA -4.254 58.200 62.300 0.257 0.000 0.945 84 V CB 2.677 34.617 31.823 0.195 0.000 1.017 84 V HN 0.791 9.094 8.190 0.189 0.000 0.428 85 P HA -0.013 nan 4.420 nan 0.000 0.266 85 P C -0.771 176.480 177.300 -0.081 0.000 1.195 85 P CA 0.001 63.018 63.100 -0.138 0.000 0.768 85 P CB 0.191 31.817 31.700 -0.123 0.000 0.838 86 A N 4.020 126.751 122.820 -0.149 0.000 2.139 86 A HA -0.383 nan 4.320 nan 0.000 0.221 86 A C -0.949 176.613 177.584 -0.036 0.000 1.159 86 A CA 2.075 54.071 52.037 -0.068 0.000 0.662 86 A CB 0.303 19.252 19.000 -0.085 0.000 0.796 86 A HN 0.348 8.320 8.150 -0.297 0.000 0.463 87 K N 0.000 120.378 120.400 -0.037 0.000 2.780 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 87 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 87 K HN 0.000 8.175 8.250 -0.048 0.046 0.543