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 1yha_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE HPVLVKITLD 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 1.839 122.456 120.570 0.078 0.000 2.647 2 I HA 0.514 4.684 4.170 0.000 0.000 0.295 2 I C -0.074 176.082 176.117 0.064 0.000 1.078 2 I CA -1.202 60.142 61.300 0.073 0.000 1.048 2 I CB 2.024 40.077 38.000 0.088 0.000 1.239 2 I HN 0.295 nan 8.210 nan 0.000 0.421 3 K N 5.124 125.560 120.400 0.060 0.000 2.383 3 K HA 0.345 4.665 4.320 0.000 0.000 0.286 3 K C -1.141 175.505 176.600 0.076 0.000 1.051 3 K CA -0.068 56.258 56.287 0.064 0.000 0.974 3 K CB 0.656 33.190 32.500 0.057 0.000 0.968 3 K HN 0.441 nan 8.250 nan 0.000 0.475 4 V N 3.823 123.791 119.914 0.089 0.000 2.487 4 V HA 0.386 4.507 4.120 0.000 0.000 0.298 4 V C -0.073 176.115 176.094 0.157 0.000 1.028 4 V CA -0.956 61.401 62.300 0.095 0.000 0.860 4 V CB 1.594 33.440 31.823 0.038 0.000 0.991 4 V HN 0.718 nan 8.190 nan 0.000 0.427 5 E N 3.568 123.869 120.200 0.169 0.000 2.199 5 E HA 0.579 4.929 4.350 0.000 0.000 0.265 5 E C -1.653 175.074 176.600 0.213 0.000 0.882 5 E CA -0.876 55.649 56.400 0.209 0.000 0.759 5 E CB 1.822 31.629 29.700 0.179 0.000 1.148 5 E HN 0.625 nan 8.360 nan 0.000 0.412 6 I N 4.874 125.583 120.570 0.231 0.000 2.287 6 I HA 0.171 4.341 4.170 0.000 0.000 0.290 6 I C 0.097 176.322 176.117 0.180 0.000 1.069 6 I CA -0.166 61.230 61.300 0.160 0.000 1.237 6 I CB 0.855 38.924 38.000 0.115 0.000 1.418 6 I HN 0.327 nan 8.210 nan 0.000 0.481 7 K N 7.286 127.802 120.400 0.194 0.000 2.295 7 K HA 0.171 4.491 4.320 0.000 0.000 0.270 7 K C -1.479 175.188 176.600 0.112 0.000 1.011 7 K CA -1.169 55.214 56.287 0.160 0.000 0.953 7 K CB 0.330 32.952 32.500 0.203 0.000 0.956 7 K HN 0.195 nan 8.250 nan 0.000 0.477 8 P HA -0.318 nan 4.420 nan 0.000 0.218 8 P C 1.151 178.479 177.300 0.047 0.000 1.154 8 P CA 1.766 64.902 63.100 0.060 0.000 0.872 8 P CB 0.094 31.821 31.700 0.046 0.000 0.790 9 S N -0.664 115.068 115.700 0.053 0.000 2.392 9 S HA -0.297 4.174 4.470 0.000 0.000 0.232 9 S C 1.795 176.411 174.600 0.027 0.000 1.041 9 S CA 1.453 59.678 58.200 0.042 0.000 1.026 9 S CB -1.417 61.820 63.200 0.061 0.000 0.845 9 S HN 0.341 nan 8.310 nan 0.000 0.465 10 Q N 0.706 120.526 119.800 0.033 0.000 2.444 10 Q HA 0.394 4.735 4.340 0.000 0.000 0.206 10 Q C 2.284 178.297 176.000 0.020 0.000 0.948 10 Q CA 0.448 56.259 55.803 0.013 0.000 0.946 10 Q CB -0.321 28.415 28.738 -0.003 0.000 1.027 10 Q HN 0.760 nan 8.270 nan 0.000 0.513 11 A N 0.641 123.474 122.820 0.022 0.000 2.024 11 A HA -0.175 4.145 4.320 0.000 0.000 0.220 11 A C 1.220 178.780 177.584 -0.040 0.000 1.164 11 A CA 1.011 53.055 52.037 0.012 0.000 0.643 11 A CB -0.032 18.972 19.000 0.006 0.000 0.806 11 A HN 0.229 nan 8.150 nan 0.000 0.451 12 Q N -0.278 119.482 119.800 -0.067 0.000 2.256 12 Q HA 0.518 4.858 4.340 0.000 0.000 0.257 12 Q C -0.129 175.856 176.000 -0.025 0.000 0.936 12 Q CA -0.886 54.819 55.803 -0.164 0.000 0.903 12 Q CB 0.662 29.277 28.738 -0.205 0.000 1.263 12 Q HN 0.425 nan 8.270 nan 0.000 0.440 13 F N 0.057 119.995 119.950 -0.021 0.000 2.426 13 F HA 0.664 5.191 4.527 0.001 0.000 0.309 13 F C 0.084 175.870 175.800 -0.023 0.000 1.246 13 F CA -0.858 57.127 58.000 -0.024 0.000 1.229 13 F CB -0.202 38.778 39.000 -0.033 0.000 1.255 13 F HN 0.427 nan 8.300 nan 0.000 0.558 14 T N -1.737 112.989 114.554 0.287 0.000 2.991 14 T HA 0.438 4.789 4.350 0.000 0.000 0.303 14 T C -0.581 174.157 174.700 0.064 0.000 1.015 14 T CA -0.697 61.496 62.100 0.155 0.000 1.007 14 T CB 0.945 69.859 68.868 0.078 0.000 1.034 14 T HN 0.985 nan 8.240 nan 0.000 0.446 15 T N 1.456 116.040 114.554 0.050 0.000 2.902 15 T HA 0.647 4.997 4.350 0.000 0.000 0.280 15 T C -0.152 174.536 174.700 -0.020 0.000 0.992 15 T CA -0.803 61.287 62.100 -0.016 0.000 1.015 15 T CB 0.858 69.718 68.868 -0.014 0.000 1.044 15 T HN 0.793 nan 8.240 nan 0.000 0.520 16 R N 2.230 122.701 120.500 -0.049 0.000 2.797 16 R HA 0.275 4.616 4.340 0.000 0.000 0.230 16 R C -0.200 176.005 176.300 -0.158 0.000 1.591 16 R CA -0.213 55.864 56.100 -0.038 0.000 1.501 16 R CB 0.083 30.404 30.300 0.035 0.000 1.524 16 R HN 0.680 nan 8.270 nan 0.000 0.711 17 S N 0.010 115.573 115.700 -0.227 0.000 2.564 17 S HA 0.445 4.915 4.470 0.000 0.000 0.263 17 S C 0.499 174.640 174.600 -0.764 0.000 1.378 17 S CA 1.004 58.986 58.200 -0.364 0.000 0.996 17 S CB 0.966 64.036 63.200 -0.217 0.000 0.881 17 S HN 0.769 nan 8.310 nan 0.000 0.555 18 G N -0.841 107.558 108.800 -0.669 0.000 2.336 18 G HA2 0.409 4.370 3.960 0.000 0.000 0.300 18 G HA3 0.409 4.370 3.960 0.000 0.000 0.300 18 G C -1.974 172.817 174.900 -0.181 0.000 1.375 18 G CA -0.644 44.033 45.100 -0.705 0.000 0.885 18 G HN 0.789 nan 8.290 nan 0.000 0.599 19 V N -0.100 119.859 119.914 0.075 0.000 2.841 19 V HA 0.874 4.995 4.120 0.000 0.000 0.310 19 V C 0.013 176.184 176.094 0.127 0.000 1.090 19 V CA -0.295 62.064 62.300 0.099 0.000 0.930 19 V CB 1.733 33.576 31.823 0.032 0.000 1.014 19 V HN 1.337 nan 8.190 nan 0.000 0.425 20 S N 2.593 118.345 115.700 0.086 0.000 2.595 20 S HA 0.629 5.099 4.470 0.000 0.000 0.281 20 S C 0.602 175.221 174.600 0.032 0.000 1.117 20 S CA -0.675 57.557 58.200 0.054 0.000 0.873 20 S CB 2.076 65.303 63.200 0.045 0.000 1.108 20 S HN 0.681 nan 8.310 nan 0.000 0.477 21 R N 1.360 121.874 120.500 0.023 0.000 2.369 21 R HA -0.223 4.117 4.340 0.000 0.000 0.208 21 R C 2.379 178.685 176.300 0.011 0.000 1.030 21 R CA 2.634 58.743 56.100 0.015 0.000 0.812 21 R CB -0.767 29.540 30.300 0.011 0.000 0.765 21 R HN 0.885 nan 8.270 nan 0.000 0.441 22 Q N -0.187 119.618 119.800 0.008 0.000 2.325 22 Q HA -0.106 4.235 4.340 0.000 0.000 0.211 22 Q C 0.321 176.324 176.000 0.005 0.000 0.988 22 Q CA 1.458 57.264 55.803 0.006 0.000 0.887 22 Q CB 0.136 28.876 28.738 0.004 0.000 0.915 22 Q HN 0.613 nan 8.270 nan 0.000 0.440 23 G N 0.362 109.167 108.800 0.008 0.000 2.761 23 G HA2 -0.006 3.954 3.960 0.000 0.000 0.230 23 G HA3 -0.006 3.954 3.960 0.000 0.000 0.230 23 G C -0.588 174.318 174.900 0.010 0.000 1.659 23 G CA -0.593 44.511 45.100 0.007 0.000 0.998 23 G HN 0.088 nan 8.290 nan 0.000 0.506 24 K N 0.583 120.993 120.400 0.018 0.000 3.202 24 K HA 0.233 4.553 4.320 0.000 0.000 0.206 24 K C -2.804 173.826 176.600 0.050 0.000 1.142 24 K CA -1.497 54.807 56.287 0.028 0.000 0.979 24 K CB 1.845 34.361 32.500 0.026 0.000 0.863 24 K HN 0.139 nan 8.250 nan 0.000 0.479 25 P HA -0.148 nan 4.420 nan 0.000 0.258 25 P C -0.655 176.686 177.300 0.069 0.000 1.187 25 P CA 0.258 63.384 63.100 0.043 0.000 0.767 25 P CB -0.144 31.553 31.700 -0.005 0.000 0.770 26 Y N 2.321 122.607 120.300 -0.023 0.000 2.623 26 Y HA 0.320 4.871 4.550 0.001 0.000 0.341 26 Y C 0.289 176.168 175.900 -0.034 0.000 1.292 26 Y CA -0.066 58.017 58.100 -0.028 0.000 1.840 26 Y CB -0.321 38.126 38.460 -0.023 0.000 1.865 26 Y HN 0.108 nan 8.280 nan 0.000 0.440 27 S N 5.585 121.185 115.700 -0.166 0.000 2.552 27 S HA 0.283 4.753 4.470 0.000 0.000 0.246 27 S C 0.231 174.725 174.600 -0.176 0.000 1.019 27 S CA -0.625 57.427 58.200 -0.247 0.000 1.045 27 S CB -0.764 62.334 63.200 -0.170 0.000 0.784 27 S HN 0.698 nan 8.310 nan 0.000 0.453 28 L N 2.348 123.508 121.223 -0.105 0.000 2.931 28 L HA -0.180 4.160 4.340 0.000 0.000 0.321 28 L C 0.019 176.818 176.870 -0.118 0.000 1.210 28 L CA 0.398 55.201 54.840 -0.062 0.000 0.856 28 L CB -0.155 41.931 42.059 0.043 0.000 1.164 28 L HN 0.296 nan 8.230 nan 0.000 0.527 29 N N 2.673 121.272 118.700 -0.169 0.000 2.314 29 N HA 0.495 5.236 4.740 0.000 0.000 0.294 29 N C -1.204 174.202 175.510 -0.173 0.000 1.029 29 N CA -0.679 52.217 53.050 -0.258 0.000 0.845 29 N CB 1.976 40.122 38.487 -0.569 0.000 1.321 29 N HN 0.469 nan 8.380 nan 0.000 0.481 30 E N 0.535 120.680 120.200 -0.091 0.000 2.266 30 E HA 0.340 4.690 4.350 0.000 0.000 0.268 30 E C -1.160 175.458 176.600 0.030 0.000 0.879 30 E CA -0.711 55.672 56.400 -0.029 0.000 0.762 30 E CB 2.485 32.176 29.700 -0.014 0.000 1.199 30 E HN 0.397 nan 8.360 nan 0.000 0.422 31 Q N 2.526 122.350 119.800 0.041 0.000 2.416 31 Q HA 0.571 4.912 4.340 0.000 0.000 0.279 31 Q C -1.617 174.386 176.000 0.005 0.000 1.101 31 Q CA -0.840 55.002 55.803 0.066 0.000 0.830 31 Q CB 1.251 30.057 28.738 0.114 0.000 1.402 31 Q HN 0.396 nan 8.270 nan 0.000 0.445 32 L N 1.093 122.299 121.223 -0.028 0.000 2.342 32 L HA 0.632 4.972 4.340 0.000 0.000 0.271 32 L C -0.595 176.194 176.870 -0.136 0.000 1.008 32 L CA -0.563 54.219 54.840 -0.096 0.000 0.818 32 L CB 1.833 43.808 42.059 -0.140 0.000 1.296 32 L HN 0.834 nan 8.230 nan 0.000 0.427 33 C N -1.168 118.027 119.300 -0.175 0.000 2.848 33 C HA 0.708 5.168 4.460 0.000 0.000 0.317 33 C C -0.829 174.018 174.990 -0.238 0.000 1.260 33 C CA -1.323 57.596 59.018 -0.165 0.000 1.656 33 C CB 0.991 28.671 27.740 -0.100 0.000 2.174 33 C HN 0.595 nan 8.230 nan 0.000 0.479 34 Y N 0.773 121.081 120.300 0.012 0.000 2.342 34 Y HA 0.576 5.127 4.550 0.000 0.000 0.338 34 Y C 0.151 176.064 175.900 0.021 0.000 0.965 34 Y CA -0.475 57.637 58.100 0.020 0.000 1.159 34 Y CB 1.526 40.002 38.460 0.027 0.000 1.157 34 Y HN 0.599 nan 8.280 nan 0.000 0.486 35 V N 3.355 123.373 119.914 0.174 0.000 2.384 35 V HA 0.212 4.332 4.120 0.000 0.000 0.287 35 V C -0.451 175.710 176.094 0.112 0.000 1.020 35 V CA -1.008 61.358 62.300 0.110 0.000 0.850 35 V CB 1.511 33.372 31.823 0.064 0.000 0.987 35 V HN 0.560 nan 8.190 nan 0.000 0.436 36 D N 4.311 124.767 120.400 0.095 0.000 2.393 36 D HA 0.271 4.911 4.640 0.000 0.000 0.232 36 D C 0.399 176.736 176.300 0.062 0.000 1.192 36 D CA -0.091 53.956 54.000 0.078 0.000 0.882 36 D CB 1.049 41.888 40.800 0.065 0.000 1.038 36 D HN 0.480 nan 8.370 nan 0.000 0.499 37 L N 3.749 125.008 121.223 0.059 0.000 2.821 37 L HA 0.223 4.563 4.340 0.000 0.000 0.239 37 L C 1.737 178.625 176.870 0.030 0.000 1.391 37 L CA -0.034 54.833 54.840 0.046 0.000 1.231 37 L CB -0.611 41.474 42.059 0.045 0.000 1.598 37 L HN 0.736 nan 8.230 nan 0.000 0.428 38 G N -0.273 108.544 108.800 0.028 0.000 3.206 38 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 38 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 38 G C 0.617 175.521 174.900 0.008 0.000 1.350 38 G CA -0.241 44.869 45.100 0.016 0.000 0.836 38 G HN 0.490 nan 8.290 nan 0.000 0.548 39 N N 1.873 120.570 118.700 -0.005 0.000 1.990 39 N HA -0.026 4.714 4.740 0.000 0.000 0.291 39 N C 1.415 176.922 175.510 -0.005 0.000 1.249 39 N CA 1.266 54.295 53.050 -0.035 0.000 0.808 39 N CB 0.642 39.100 38.487 -0.047 0.000 1.040 39 N HN 0.713 nan 8.380 nan 0.000 0.484 40 E N 2.264 122.464 120.200 0.001 0.000 2.455 40 E HA -0.160 4.190 4.350 0.000 0.000 0.202 40 E C -0.573 176.218 176.600 0.318 0.000 1.045 40 E CA 1.418 57.906 56.400 0.147 0.000 0.872 40 E CB -0.035 29.780 29.700 0.192 0.000 0.792 40 E HN 0.441 nan 8.360 nan 0.000 0.542 41 H N -0.109 118.961 119.070 0.001 0.000 2.505 41 H HA 0.423 4.979 4.556 0.001 0.000 0.338 41 H C -2.313 173.026 175.328 0.017 0.000 1.057 41 H CA -3.420 52.627 56.048 -0.000 0.000 1.202 41 H CB 0.871 30.636 29.762 0.006 0.000 1.466 41 H HN 0.009 nan 8.280 nan 0.000 0.499 42 P HA 0.038 nan 4.420 nan 0.000 0.268 42 P C -0.401 177.028 177.300 0.216 0.000 1.204 42 P CA -0.180 63.001 63.100 0.134 0.000 0.768 42 P CB 0.819 32.533 31.700 0.023 0.000 0.842 43 V N 5.045 125.092 119.914 0.222 0.000 2.398 43 V HA 0.146 4.266 4.120 0.000 0.000 0.286 43 V C 0.055 176.238 176.094 0.148 0.000 1.026 43 V CA -0.759 61.650 62.300 0.181 0.000 0.868 43 V CB 1.539 33.425 31.823 0.105 0.000 0.982 43 V HN 0.371 nan 8.190 nan 0.000 0.443 44 L N 7.659 128.924 121.223 0.071 0.000 2.433 44 L HA 0.326 4.666 4.340 0.000 0.000 0.284 44 L C -0.012 176.815 176.870 -0.071 0.000 1.120 44 L CA 0.871 55.632 54.840 -0.132 0.000 0.879 44 L CB 0.557 42.532 42.059 -0.140 0.000 1.232 44 L HN 0.424 nan 8.230 nan 0.000 0.454 45 V N 4.456 124.323 119.914 -0.077 0.000 2.975 45 V HA 0.528 4.648 4.120 0.000 0.000 0.318 45 V C -0.072 175.980 176.094 -0.071 0.000 1.077 45 V CA -0.977 61.293 62.300 -0.050 0.000 1.000 45 V CB 2.144 33.950 31.823 -0.028 0.000 1.066 45 V HN 0.660 nan 8.190 nan 0.000 0.452 46 K N 2.544 122.914 120.400 -0.050 0.000 2.182 46 K HA 0.600 4.920 4.320 0.000 0.000 0.262 46 K C -1.136 175.442 176.600 -0.038 0.000 0.957 46 K CA -0.277 55.984 56.287 -0.044 0.000 0.842 46 K CB 1.077 33.559 32.500 -0.031 0.000 1.099 46 K HN 0.528 nan 8.250 nan 0.000 0.438 47 I N 3.614 124.167 120.570 -0.029 0.000 2.339 47 I HA 0.236 4.406 4.170 0.000 0.000 0.290 47 I C -0.405 175.708 176.117 -0.007 0.000 0.994 47 I CA -0.788 60.503 61.300 -0.014 0.000 1.191 47 I CB 2.008 40.017 38.000 0.016 0.000 1.343 47 I HN 0.519 nan 8.210 nan 0.000 0.458 48 T N 7.443 121.987 114.554 -0.016 0.000 2.738 48 T HA 0.437 4.787 4.350 0.000 0.000 0.298 48 T C 0.201 174.879 174.700 -0.036 0.000 0.962 48 T CA -0.487 61.595 62.100 -0.029 0.000 0.972 48 T CB 0.370 69.222 68.868 -0.027 0.000 0.928 48 T HN 0.277 nan 8.240 nan 0.000 0.474 49 L N 4.133 125.316 121.223 -0.066 0.000 2.416 49 L HA 0.370 4.710 4.340 0.000 0.000 0.272 49 L C 0.455 177.266 176.870 -0.098 0.000 1.161 49 L CA -0.703 54.081 54.840 -0.093 0.000 0.845 49 L CB 0.079 42.042 42.059 -0.160 0.000 1.119 49 L HN 0.692 nan 8.230 nan 0.000 0.464 50 D N 0.996 121.347 120.400 -0.081 0.000 2.217 50 D HA 0.144 4.785 4.640 0.000 0.000 0.243 50 D C -0.255 175.999 176.300 -0.077 0.000 1.054 50 D CA -0.816 53.142 54.000 -0.070 0.000 0.838 50 D CB 1.000 41.773 40.800 -0.045 0.000 1.162 50 D HN 0.273 nan 8.370 nan 0.000 0.472 51 E N 1.578 121.733 120.200 -0.075 0.000 3.695 51 E HA -0.110 4.240 4.350 0.000 0.000 0.267 51 E C 1.381 177.946 176.600 -0.058 0.000 0.810 51 E CA 1.792 58.150 56.400 -0.070 0.000 0.975 51 E CB -0.079 29.590 29.700 -0.051 0.000 0.880 51 E HN 0.941 nan 8.360 nan 0.000 0.570 52 G N 3.062 111.827 108.800 -0.058 0.000 2.253 52 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 52 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 52 G C 0.248 175.121 174.900 -0.045 0.000 0.998 52 G CA 0.521 45.597 45.100 -0.040 0.000 0.621 52 G HN 0.559 nan 8.290 nan 0.000 0.524 53 Q N 1.613 121.373 119.800 -0.066 0.000 2.241 53 Q HA 0.657 4.997 4.340 0.000 0.000 0.254 53 Q C -2.559 173.377 176.000 -0.107 0.000 0.917 53 Q CA -1.584 54.164 55.803 -0.091 0.000 0.919 53 Q CB 2.228 30.909 28.738 -0.096 0.000 1.237 53 Q HN 0.372 nan 8.270 nan 0.000 0.434 54 P HA 0.466 nan 4.420 nan 0.000 0.291 54 P C -1.517 175.701 177.300 -0.136 0.000 1.304 54 P CA -0.761 62.307 63.100 -0.054 0.000 0.929 54 P CB 0.897 32.588 31.700 -0.014 0.000 1.317 55 A N 0.552 123.421 122.820 0.081 0.000 2.520 55 A HA 0.199 4.520 4.320 0.000 0.000 0.245 55 A C -0.412 177.117 177.584 -0.091 0.000 1.072 55 A CA 0.116 52.181 52.037 0.047 0.000 0.761 55 A CB -1.090 18.005 19.000 0.159 0.000 1.004 55 A HN 0.403 nan 8.150 nan 0.000 0.499 56 Y N 1.456 121.736 120.300 -0.033 0.000 2.511 56 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 56 Y C 1.313 177.233 175.900 0.034 0.000 1.177 56 Y CA 0.812 58.880 58.100 -0.052 0.000 1.422 56 Y CB 0.432 38.673 38.460 -0.365 0.000 1.271 56 Y HN 0.883 nan 8.280 nan 0.000 0.550 57 A N 6.064 129.042 122.820 0.263 0.000 2.583 57 A HA 0.123 4.443 4.320 0.000 0.000 0.231 57 A C -2.145 175.606 177.584 0.279 0.000 1.065 57 A CA -1.171 50.999 52.037 0.221 0.000 0.760 57 A CB -0.679 18.441 19.000 0.200 0.000 1.001 57 A HN 0.518 nan 8.150 nan 0.000 0.509 58 P HA 0.343 nan 4.420 nan 0.000 0.266 58 P C 0.610 178.048 177.300 0.231 0.000 1.186 58 P CA 1.436 64.657 63.100 0.201 0.000 0.767 58 P CB 0.421 32.192 31.700 0.118 0.000 0.820 59 G N 0.835 109.784 108.800 0.249 0.000 2.340 59 G HA2 0.161 4.121 3.960 0.000 0.000 0.282 59 G HA3 0.161 4.121 3.960 0.000 0.000 0.282 59 G C -1.966 172.981 174.900 0.077 0.000 1.312 59 G CA -0.894 44.259 45.100 0.088 0.000 0.942 59 G HN 0.428 nan 8.290 nan 0.000 0.495 60 L N 0.537 121.663 121.223 -0.162 0.000 2.287 60 L HA 0.662 5.003 4.340 0.000 0.000 0.287 60 L C -1.023 175.682 176.870 -0.275 0.000 1.022 60 L CA -0.711 54.071 54.840 -0.096 0.000 0.814 60 L CB 1.239 43.267 42.059 -0.052 0.000 1.217 60 L HN 0.522 nan 8.230 nan 0.000 0.420 61 Y N 0.427 120.711 120.300 -0.026 0.000 2.499 61 Y HA 0.521 5.071 4.550 0.001 0.000 0.347 61 Y C 0.631 176.509 175.900 -0.036 0.000 0.987 61 Y CA -0.933 57.135 58.100 -0.055 0.000 1.044 61 Y CB 2.395 40.761 38.460 -0.157 0.000 1.245 61 Y HN 0.541 nan 8.280 nan 0.000 0.461 62 T N -1.395 113.231 114.554 0.120 0.000 2.925 62 T HA 0.651 5.001 4.350 0.000 0.000 0.285 62 T C -0.685 174.069 174.700 0.090 0.000 1.021 62 T CA -0.893 61.261 62.100 0.090 0.000 1.042 62 T CB 1.329 70.239 68.868 0.071 0.000 1.037 62 T HN 0.338 nan 8.240 nan 0.000 0.481 63 V N 3.688 123.645 119.914 0.072 0.000 2.455 63 V HA 0.147 4.267 4.120 0.000 0.000 0.273 63 V C 0.869 177.027 176.094 0.106 0.000 1.045 63 V CA -0.643 61.693 62.300 0.060 0.000 0.976 63 V CB -0.090 31.747 31.823 0.023 0.000 0.993 63 V HN 0.907 nan 8.190 nan 0.000 0.475 64 H N 5.255 124.330 119.070 0.009 0.000 2.803 64 H HA 0.153 4.709 4.556 0.000 0.000 0.330 64 H C 0.867 176.224 175.328 0.048 0.000 1.057 64 H CA -0.116 55.953 56.048 0.035 0.000 1.458 64 H CB 1.162 30.941 29.762 0.027 0.000 1.470 64 H HN 0.630 nan 8.280 nan 0.000 0.560 65 L N 3.653 124.761 121.223 -0.192 0.000 2.261 65 L HA -0.200 4.140 4.340 0.000 0.000 0.216 65 L C 2.483 179.428 176.870 0.125 0.000 1.114 65 L CA 1.327 56.205 54.840 0.063 0.000 0.777 65 L CB -0.386 41.682 42.059 0.014 0.000 0.910 65 L HN 0.600 nan 8.230 nan 0.000 0.440 66 S N -1.967 113.816 115.700 0.138 0.000 2.547 66 S HA -0.141 4.329 4.470 0.000 0.000 0.235 66 S C 2.021 176.687 174.600 0.110 0.000 0.980 66 S CA 0.895 59.218 58.200 0.206 0.000 0.941 66 S CB -0.194 63.192 63.200 0.309 0.000 0.763 66 S HN 0.381 nan 8.310 nan 0.000 0.532 67 S N 0.176 115.887 115.700 0.019 0.000 2.469 67 S HA 0.122 4.592 4.470 0.000 0.000 0.238 67 S C 0.005 174.337 174.600 -0.448 0.000 0.998 67 S CA 0.227 58.285 58.200 -0.237 0.000 0.957 67 S CB -0.517 62.458 63.200 -0.375 0.000 0.764 67 S HN 0.492 nan 8.310 nan 0.000 0.514 68 F N 1.674 121.653 119.950 0.049 0.000 2.425 68 F HA 0.626 5.153 4.527 0.000 0.000 0.331 68 F C 0.123 175.941 175.800 0.030 0.000 1.085 68 F CA -0.928 57.091 58.000 0.031 0.000 1.028 68 F CB 1.584 40.596 39.000 0.020 0.000 1.177 68 F HN 0.044 nan 8.300 nan 0.000 0.487 69 K N 0.418 120.972 120.400 0.255 0.000 2.536 69 K HA 0.775 5.095 4.320 0.000 0.000 0.269 69 K C -2.312 174.359 176.600 0.117 0.000 0.965 69 K CA -0.853 55.522 56.287 0.146 0.000 0.860 69 K CB 2.146 34.703 32.500 0.095 0.000 1.423 69 K HN 0.357 nan 8.250 nan 0.000 0.438 70 V N 2.689 122.652 119.914 0.082 0.000 2.333 70 V HA 0.391 4.511 4.120 0.000 0.000 0.274 70 V C 0.840 176.973 176.094 0.064 0.000 1.028 70 V CA -0.183 62.158 62.300 0.069 0.000 0.851 70 V CB 0.680 32.533 31.823 0.051 0.000 1.000 70 V HN 0.920 nan 8.190 nan 0.000 0.456 71 G N 2.923 111.769 108.800 0.076 0.000 2.583 71 G HA2 0.106 4.067 3.960 0.000 0.000 0.275 71 G HA3 0.106 4.067 3.960 0.000 0.000 0.275 71 G C 0.602 175.556 174.900 0.091 0.000 1.342 71 G CA -0.111 45.040 45.100 0.084 0.000 1.030 71 G HN 0.658 nan 8.290 nan 0.000 0.520 72 Q N -1.334 118.537 119.800 0.117 0.000 2.061 72 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 72 Q C 0.995 177.028 176.000 0.055 0.000 0.984 72 Q CA 1.361 57.208 55.803 0.074 0.000 0.846 72 Q CB -0.116 28.671 28.738 0.082 0.000 0.902 72 Q HN 0.459 nan 8.270 nan 0.000 0.421 73 F N -0.461 119.493 119.950 0.006 0.000 2.980 73 F HA 0.320 4.846 4.527 -0.001 0.000 0.299 73 F C 1.081 176.884 175.800 0.005 0.000 1.211 73 F CA 0.154 58.157 58.000 0.004 0.000 1.328 73 F CB 0.335 39.337 39.000 0.003 0.000 1.154 73 F HN 0.125 nan 8.300 nan 0.000 0.528 74 G N 0.146 109.033 108.800 0.145 0.000 2.166 74 G HA2 -0.307 3.654 3.960 0.000 0.000 0.260 74 G HA3 -0.307 3.654 3.960 0.000 0.000 0.260 74 G C 0.345 175.291 174.900 0.077 0.000 0.986 74 G CA 0.425 45.579 45.100 0.091 0.000 0.683 74 G HN 0.374 nan 8.290 nan 0.000 0.527 75 S N -0.365 115.388 115.700 0.088 0.000 2.565 75 S HA 0.600 5.070 4.470 0.000 0.000 0.274 75 S C 0.325 174.959 174.600 0.056 0.000 1.309 75 S CA -0.557 57.677 58.200 0.057 0.000 1.043 75 S CB 1.994 65.223 63.200 0.049 0.000 0.939 75 S HN 0.773 nan 8.310 nan 0.000 0.504 76 L N 3.956 125.203 121.223 0.039 0.000 2.436 76 L HA 0.649 4.990 4.340 0.000 0.000 0.265 76 L C -0.354 176.578 176.870 0.104 0.000 1.168 76 L CA 0.362 55.234 54.840 0.054 0.000 0.815 76 L CB 0.345 42.396 42.059 -0.013 0.000 1.109 76 L HN 0.817 nan 8.230 nan 0.000 0.462 77 M N 2.874 122.594 119.600 0.201 0.000 2.534 77 M HA 0.453 4.933 4.480 0.000 0.000 0.280 77 M C -1.333 175.153 176.300 0.310 0.000 1.217 77 M CA -0.788 54.651 55.300 0.230 0.000 0.893 77 M CB 1.444 34.120 32.600 0.126 0.000 1.730 77 M HN 0.336 nan 8.290 nan 0.000 0.483 78 I N 2.864 123.551 120.570 0.195 0.000 2.452 78 I HA 0.047 4.218 4.170 0.000 0.000 0.287 78 I C 0.671 176.778 176.117 -0.017 0.000 1.079 78 I CA 0.748 62.022 61.300 -0.044 0.000 1.387 78 I CB 0.843 38.802 38.000 -0.069 0.000 1.404 78 I HN 0.913 nan 8.210 nan 0.000 0.522 79 D N 6.569 126.939 120.400 -0.050 0.000 2.320 79 D HA 0.066 4.706 4.640 0.000 0.000 0.228 79 D C 0.401 176.675 176.300 -0.044 0.000 0.978 79 D CA 1.017 55.005 54.000 -0.020 0.000 0.905 79 D CB 0.453 41.254 40.800 0.001 0.000 1.051 79 D HN 0.403 nan 8.370 nan 0.000 0.471 80 R N -0.631 119.824 120.500 -0.076 0.000 2.698 80 R HA 0.403 4.743 4.340 0.000 0.000 0.275 80 R C -1.548 174.691 176.300 -0.102 0.000 1.001 80 R CA -1.035 55.023 56.100 -0.069 0.000 0.896 80 R CB 1.753 32.029 30.300 -0.040 0.000 1.218 80 R HN 0.068 nan 8.270 nan 0.000 0.462 81 L N 2.686 123.858 121.223 -0.085 0.000 2.369 81 L HA 0.256 4.596 4.340 0.000 0.000 0.279 81 L C -0.226 176.610 176.870 -0.057 0.000 1.108 81 L CA 0.335 55.114 54.840 -0.102 0.000 0.852 81 L CB 0.259 42.262 42.059 -0.092 0.000 1.169 81 L HN 0.353 nan 8.230 nan 0.000 0.452 82 R N 4.782 125.239 120.500 -0.072 0.000 2.239 82 R HA 0.599 4.939 4.340 0.000 0.000 0.332 82 R C -1.432 174.850 176.300 -0.030 0.000 0.988 82 R CA -0.208 55.880 56.100 -0.021 0.000 0.859 82 R CB 0.313 30.622 30.300 0.014 0.000 1.148 82 R HN 0.622 nan 8.270 nan 0.000 0.482 83 L N 4.335 125.490 121.223 -0.113 0.000 2.334 83 L HA 0.718 5.058 4.340 0.000 0.000 0.273 83 L C -0.443 176.476 176.870 0.081 0.000 1.013 83 L CA -1.489 53.265 54.840 -0.143 0.000 0.816 83 L CB 1.868 43.553 42.059 -0.624 0.000 1.278 83 L HN 0.302 nan 8.230 nan 0.000 0.431 84 V N -0.474 119.547 119.914 0.178 0.000 2.735 84 V HA 0.559 4.679 4.120 0.000 0.000 0.310 84 V C -2.700 173.475 176.094 0.135 0.000 1.061 84 V CA -2.750 59.669 62.300 0.198 0.000 0.913 84 V CB 1.526 33.462 31.823 0.187 0.000 1.005 84 V HN 0.513 nan 8.190 nan 0.000 0.428 85 P HA 0.404 nan 4.420 nan 0.000 0.267 85 P C 0.124 177.420 177.300 -0.007 0.000 1.209 85 P CA 0.323 63.363 63.100 -0.100 0.000 0.763 85 P CB 1.103 32.734 31.700 -0.116 0.000 0.816 86 A N 2.852 125.665 122.820 -0.012 0.000 2.569 86 A HA 0.229 4.549 4.320 0.000 0.000 0.284 86 A C 0.286 177.872 177.584 0.004 0.000 0.948 86 A CA -0.120 51.927 52.037 0.016 0.000 1.007 86 A CB -0.023 19.003 19.000 0.042 0.000 1.232 86 A HN 0.427 nan 8.150 nan 0.000 0.530 87 K N 0.000 120.392 120.400 -0.013 0.000 2.780 87 K HA 0.000 4.320 4.320 0.000 0.000 0.191 87 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 87 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543