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 4upj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.336 177.300 0.059 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.745 31.700 0.075 0.000 0.726 2 Q N 0.997 120.773 119.800 -0.040 0.000 2.301 2 Q HA 0.812 5.136 4.340 -0.027 0.000 0.267 2 Q C -1.616 174.352 176.000 -0.053 0.000 1.035 2 Q CA -0.513 55.309 55.803 0.032 0.000 0.856 2 Q CB 1.296 30.036 28.738 0.003 0.000 1.337 2 Q HN 0.368 nan 8.270 nan 0.000 0.450 3 F N 1.911 121.865 119.950 0.007 0.000 2.716 3 F HA 0.287 4.798 4.527 -0.026 0.000 0.354 3 F C -0.247 175.541 175.800 -0.019 0.000 1.168 3 F CA -0.628 57.375 58.000 0.005 0.000 1.045 3 F CB 1.738 40.738 39.000 -0.000 0.000 1.311 3 F HN 0.587 nan 8.300 nan 0.000 0.477 4 S N 2.845 118.615 115.700 0.118 0.000 2.579 4 S HA 0.315 4.769 4.470 -0.027 0.000 0.275 4 S C 0.516 175.103 174.600 -0.021 0.000 1.345 4 S CA -0.642 57.563 58.200 0.009 0.000 1.031 4 S CB 0.942 64.204 63.200 0.103 0.000 0.892 4 S HN 0.661 nan 8.310 nan 0.000 0.529 5 L N 0.547 121.626 121.223 -0.240 0.000 2.685 5 L HA 0.243 4.566 4.340 -0.027 0.000 0.233 5 L C 0.966 177.733 176.870 -0.172 0.000 1.173 5 L CA -0.205 54.533 54.840 -0.170 0.000 0.961 5 L CB -0.577 41.369 42.059 -0.189 0.000 1.217 5 L HN 0.800 nan 8.230 nan 0.000 0.478 6 W N 0.518 121.846 121.300 0.047 0.000 2.350 6 W HA -0.108 4.536 4.660 -0.027 0.000 0.289 6 W C 1.284 177.822 176.519 0.032 0.000 1.215 6 W CA 0.469 57.833 57.345 0.032 0.000 1.236 6 W CB 0.228 29.703 29.460 0.025 0.000 1.130 6 W HN -0.064 nan 8.180 nan 0.000 0.541 7 K N 0.258 120.795 120.400 0.228 0.000 2.328 7 K HA 0.322 4.626 4.320 -0.027 0.000 0.246 7 K C -0.247 176.416 176.600 0.104 0.000 0.955 7 K CA -1.053 55.326 56.287 0.153 0.000 0.817 7 K CB 1.508 34.099 32.500 0.151 0.000 1.208 7 K HN -0.132 nan 8.250 nan 0.000 0.432 8 R N 2.215 122.755 120.500 0.066 0.000 2.538 8 R HA 0.039 4.362 4.340 -0.027 0.000 0.282 8 R C -1.861 174.460 176.300 0.035 0.000 1.009 8 R CA -0.986 55.132 56.100 0.029 0.000 1.063 8 R CB -0.330 29.975 30.300 0.009 0.000 0.945 8 R HN 0.226 nan 8.270 nan 0.000 0.414 9 P HA 0.063 nan 4.420 nan 0.000 0.260 9 P C -0.780 176.439 177.300 -0.134 0.000 1.651 9 P CA -0.009 63.036 63.100 -0.092 0.000 1.139 9 P CB 0.538 32.064 31.700 -0.290 0.000 1.756 10 V N 4.935 124.827 119.914 -0.037 0.000 2.384 10 V HA 0.371 4.475 4.120 -0.027 0.000 0.287 10 V C 0.756 176.834 176.094 -0.026 0.000 1.020 10 V CA -0.594 61.668 62.300 -0.063 0.000 0.850 10 V CB 1.891 33.691 31.823 -0.039 0.000 0.987 10 V HN 0.389 nan 8.190 nan 0.000 0.436 11 V N 1.926 121.784 119.914 -0.092 0.000 3.155 11 V HA 0.738 4.841 4.120 -0.027 0.000 0.313 11 V C -0.187 175.830 176.094 -0.127 0.000 1.162 11 V CA -0.703 61.572 62.300 -0.042 0.000 1.048 11 V CB 2.188 34.008 31.823 -0.004 0.000 1.092 11 V HN 0.649 nan 8.190 nan 0.000 0.447 12 T N 2.196 116.694 114.554 -0.094 0.000 2.743 12 T HA 0.761 5.095 4.350 -0.027 0.000 0.292 12 T C -0.025 174.553 174.700 -0.203 0.000 0.972 12 T CA 0.239 62.229 62.100 -0.184 0.000 0.967 12 T CB 0.903 69.675 68.868 -0.160 0.000 0.926 12 T HN 1.297 nan 8.240 nan 0.000 0.459 13 A N 3.438 126.079 122.820 -0.298 0.000 2.317 13 A HA 0.694 4.998 4.320 -0.027 0.000 0.327 13 A C -1.241 176.215 177.584 -0.213 0.000 1.178 13 A CA -0.658 51.287 52.037 -0.154 0.000 0.817 13 A CB 0.567 19.454 19.000 -0.188 0.000 1.189 13 A HN 0.824 nan 8.150 nan 0.000 0.489 14 Y N 2.353 122.694 120.300 0.068 0.000 2.504 14 Y HA 0.405 4.938 4.550 -0.028 0.000 0.339 14 Y C 0.059 176.006 175.900 0.079 0.000 0.974 14 Y CA -0.117 58.015 58.100 0.054 0.000 1.232 14 Y CB 0.926 39.410 38.460 0.039 0.000 1.108 14 Y HN 0.470 nan 8.280 nan 0.000 0.509 15 I N 4.356 125.028 120.570 0.169 0.000 2.297 15 I HA 0.144 4.297 4.170 -0.027 0.000 0.291 15 I C -0.069 176.107 176.117 0.098 0.000 1.033 15 I CA -0.515 60.866 61.300 0.135 0.000 1.253 15 I CB 0.901 38.970 38.000 0.116 0.000 1.396 15 I HN 0.563 nan 8.210 nan 0.000 0.476 16 E N 5.108 125.356 120.200 0.081 0.000 2.297 16 E HA -0.248 4.086 4.350 -0.027 0.000 0.228 16 E C 1.107 177.750 176.600 0.072 0.000 1.213 16 E CA 1.003 57.433 56.400 0.050 0.000 0.712 16 E CB -1.283 28.422 29.700 0.007 0.000 1.202 16 E HN 1.178 nan 8.360 nan 0.000 0.376 17 G N 0.076 108.949 108.800 0.123 0.000 2.175 17 G HA2 -0.377 3.566 3.960 -0.027 0.000 0.265 17 G HA3 -0.377 3.566 3.960 -0.027 0.000 0.265 17 G C 0.167 175.204 174.900 0.229 0.000 0.979 17 G CA 0.906 46.095 45.100 0.149 0.000 0.663 17 G HN 0.386 nan 8.290 nan 0.000 0.533 18 Q N 0.975 120.888 119.800 0.189 0.000 2.347 18 Q HA 0.421 4.745 4.340 -0.027 0.000 0.262 18 Q C -2.397 173.623 176.000 0.035 0.000 0.980 18 Q CA -1.984 53.886 55.803 0.112 0.000 0.867 18 Q CB 2.444 31.207 28.738 0.041 0.000 1.242 18 Q HN 0.271 nan 8.270 nan 0.000 0.453 19 P HA 0.065 nan 4.420 nan 0.000 0.282 19 P C -0.814 176.306 177.300 -0.300 0.000 1.262 19 P CA -0.079 62.713 63.100 -0.513 0.000 0.773 19 P CB 0.968 32.361 31.700 -0.511 0.000 0.879 20 V N 0.428 120.152 119.914 -0.317 0.000 3.040 20 V HA 0.564 4.668 4.120 -0.027 0.000 0.312 20 V C -0.358 175.575 176.094 -0.268 0.000 1.115 20 V CA -1.058 61.109 62.300 -0.222 0.000 0.998 20 V CB 2.635 34.361 31.823 -0.162 0.000 1.042 20 V HN 0.316 nan 8.190 nan 0.000 0.433 21 E N 1.648 121.717 120.200 -0.217 0.000 2.109 21 E HA 0.557 4.891 4.350 -0.027 0.000 0.278 21 E C -0.875 175.567 176.600 -0.264 0.000 0.954 21 E CA -0.335 55.935 56.400 -0.218 0.000 0.779 21 E CB 2.065 31.680 29.700 -0.142 0.000 1.093 21 E HN 0.879 nan 8.360 nan 0.000 0.401 22 V N 1.176 120.863 119.914 -0.379 0.000 2.628 22 V HA 0.494 4.597 4.120 -0.027 0.000 0.306 22 V C -0.484 175.423 176.094 -0.312 0.000 1.045 22 V CA -1.231 60.791 62.300 -0.463 0.000 0.905 22 V CB 1.653 32.804 31.823 -1.120 0.000 0.997 22 V HN 0.452 nan 8.190 nan 0.000 0.436 23 L N 4.886 125.992 121.223 -0.194 0.000 2.260 23 L HA 0.538 4.861 4.340 -0.027 0.000 0.289 23 L C -0.364 176.453 176.870 -0.088 0.000 1.057 23 L CA -0.333 54.432 54.840 -0.125 0.000 0.811 23 L CB 0.784 42.796 42.059 -0.077 0.000 1.184 23 L HN 0.693 nan 8.230 nan 0.000 0.429 24 L N 5.471 126.621 121.223 -0.122 0.000 2.530 24 L HA 0.236 4.559 4.340 -0.027 0.000 0.273 24 L C -0.025 176.804 176.870 -0.068 0.000 1.141 24 L CA 0.639 55.425 54.840 -0.091 0.000 0.905 24 L CB -0.267 41.652 42.059 -0.233 0.000 1.202 24 L HN 0.588 nan 8.230 nan 0.000 0.473 25 D N 1.432 121.822 120.400 -0.016 0.000 2.425 25 D HA 0.195 4.819 4.640 -0.027 0.000 0.240 25 D C 1.047 177.336 176.300 -0.019 0.000 1.080 25 D CA -0.075 53.913 54.000 -0.020 0.000 0.836 25 D CB 1.612 42.410 40.800 -0.003 0.000 1.125 25 D HN 0.644 nan 8.370 nan 0.000 0.525 26 T N 0.046 114.581 114.554 -0.031 0.000 2.942 26 T HA 0.034 4.368 4.350 -0.027 0.000 0.265 26 T C 1.879 176.566 174.700 -0.021 0.000 1.062 26 T CA 0.849 62.933 62.100 -0.027 0.000 1.139 26 T CB -0.087 68.762 68.868 -0.031 0.000 0.883 26 T HN 0.326 nan 8.240 nan 0.000 0.468 27 G N 1.722 110.509 108.800 -0.022 0.000 2.422 27 G HA2 0.298 4.241 3.960 -0.027 0.000 0.218 27 G HA3 0.298 4.241 3.960 -0.027 0.000 0.218 27 G C 0.696 175.587 174.900 -0.015 0.000 1.140 27 G CA 0.317 45.405 45.100 -0.020 0.000 0.775 27 G HN 0.884 nan 8.290 nan 0.000 0.545 28 A N 0.232 123.045 122.820 -0.011 0.000 2.354 28 A HA 0.503 4.807 4.320 -0.027 0.000 0.269 28 A C 0.794 178.374 177.584 -0.007 0.000 1.109 28 A CA -0.232 51.801 52.037 -0.006 0.000 0.800 28 A CB 0.683 19.684 19.000 0.002 0.000 1.045 28 A HN 0.113 nan 8.150 nan 0.000 0.489 29 D N 0.306 120.702 120.400 -0.006 0.000 2.216 29 D HA 0.014 4.638 4.640 -0.027 0.000 0.208 29 D C -0.097 176.197 176.300 -0.011 0.000 0.960 29 D CA 1.085 55.080 54.000 -0.009 0.000 0.861 29 D CB 0.165 40.961 40.800 -0.005 0.000 0.985 29 D HN 0.627 nan 8.370 nan 0.000 0.493 30 D N 0.086 120.484 120.400 -0.003 0.000 2.384 30 D HA 0.360 4.983 4.640 -0.027 0.000 0.250 30 D C -0.413 175.891 176.300 0.007 0.000 1.029 30 D CA -0.328 53.671 54.000 -0.003 0.000 0.990 30 D CB 1.807 42.612 40.800 0.009 0.000 1.175 30 D HN -0.253 nan 8.370 nan 0.000 0.532 31 S N 0.125 115.828 115.700 0.006 0.000 2.473 31 S HA 0.577 5.030 4.470 -0.027 0.000 0.307 31 S C -0.069 174.581 174.600 0.083 0.000 1.094 31 S CA -0.640 57.589 58.200 0.047 0.000 1.070 31 S CB 0.908 64.078 63.200 -0.050 0.000 1.019 31 S HN 0.244 nan 8.310 nan 0.000 0.480 32 I N 3.062 123.701 120.570 0.115 0.000 2.545 32 I HA 0.680 4.833 4.170 -0.027 0.000 0.292 32 I C -0.601 175.581 176.117 0.109 0.000 1.040 32 I CA -1.096 60.262 61.300 0.096 0.000 1.068 32 I CB 1.960 39.996 38.000 0.060 0.000 1.251 32 I HN 0.456 nan 8.210 nan 0.000 0.424 33 V N 1.995 121.969 119.914 0.100 0.000 3.114 33 V HA 1.010 5.113 4.120 -0.027 0.000 0.308 33 V C -0.789 175.335 176.094 0.050 0.000 1.168 33 V CA -0.549 61.794 62.300 0.071 0.000 1.015 33 V CB 1.711 33.590 31.823 0.094 0.000 1.050 33 V HN 0.875 nan 8.190 nan 0.000 0.433 34 A N 1.030 123.864 122.820 0.023 0.000 2.387 34 A HA 0.940 5.244 4.320 -0.027 0.000 0.303 34 A C 0.901 178.487 177.584 0.004 0.000 1.145 34 A CA -0.309 51.737 52.037 0.016 0.000 0.801 34 A CB 1.124 20.128 19.000 0.006 0.000 1.342 34 A HN 2.890 nan 8.150 nan 0.000 0.440 35 G N -0.765 108.037 108.800 0.003 0.000 2.160 35 G HA2 -0.119 3.825 3.960 -0.027 0.000 0.251 35 G HA3 -0.119 3.825 3.960 -0.027 0.000 0.251 35 G C -0.016 174.881 174.900 -0.005 0.000 1.008 35 G CA 0.775 45.872 45.100 -0.004 0.000 0.724 35 G HN 1.959 nan 8.290 nan 0.000 0.514 36 I N -3.556 117.013 120.570 -0.001 0.000 2.865 36 I HA 0.896 5.050 4.170 -0.027 0.000 0.302 36 I C -0.645 175.458 176.117 -0.024 0.000 1.140 36 I CA -1.741 59.553 61.300 -0.011 0.000 1.021 36 I CB 2.257 40.251 38.000 -0.010 0.000 1.233 36 I HN -0.016 nan 8.210 nan 0.000 0.427 37 E N 4.035 124.211 120.200 -0.039 0.000 2.113 37 E HA 0.474 4.807 4.350 -0.027 0.000 0.273 37 E C -0.886 175.633 176.600 -0.134 0.000 0.924 37 E CA -0.369 55.997 56.400 -0.056 0.000 0.764 37 E CB 1.513 31.198 29.700 -0.025 0.000 1.104 37 E HN 0.817 nan 8.360 nan 0.000 0.406 38 L N 3.806 124.861 121.223 -0.280 0.000 2.766 38 L HA 0.504 4.828 4.340 -0.027 0.000 0.242 38 L C 0.848 177.446 176.870 -0.453 0.000 1.136 38 L CA 0.264 54.783 54.840 -0.535 0.000 0.933 38 L CB 0.042 41.455 42.059 -1.077 0.000 1.241 38 L HN 0.853 nan 8.230 nan 0.000 0.522 39 G N 0.558 109.273 108.800 -0.142 0.000 2.466 39 G HA2 -0.219 3.725 3.960 -0.027 0.000 0.316 39 G HA3 -0.219 3.725 3.960 -0.027 0.000 0.316 39 G C -0.304 174.797 174.900 0.335 0.000 1.270 39 G CA -0.382 44.756 45.100 0.064 0.000 0.982 39 G HN 0.094 nan 8.290 nan 0.000 0.506 40 N N 1.241 120.119 118.700 0.298 0.000 2.234 40 N HA 0.124 4.847 4.740 -0.027 0.000 0.227 40 N C -0.160 175.341 175.510 -0.015 0.000 1.151 40 N CA -0.122 53.111 53.050 0.306 0.000 0.865 40 N CB 0.302 38.890 38.487 0.169 0.000 1.066 40 N HN 0.417 nan 8.380 nan 0.000 0.515 41 N N 1.502 120.279 118.700 0.128 0.000 3.044 41 N HA 0.109 4.832 4.740 -0.027 0.000 0.254 41 N C -0.832 174.638 175.510 -0.068 0.000 1.253 41 N CA -0.178 52.832 53.050 -0.068 0.000 0.944 41 N CB 0.263 38.765 38.487 0.025 0.000 1.217 41 N HN 0.274 nan 8.380 nan 0.000 0.498 42 Y N -1.463 118.766 120.300 -0.119 0.000 2.659 42 Y HA 0.768 5.307 4.550 -0.018 0.000 0.333 42 Y C -0.229 175.530 175.900 -0.234 0.000 1.064 42 Y CA -1.485 56.362 58.100 -0.421 0.000 1.141 42 Y CB 0.844 38.877 38.460 -0.712 0.000 1.316 42 Y HN -0.081 nan 8.280 nan 0.000 0.509 43 S N 1.257 116.958 115.700 0.002 0.000 2.672 43 S HA 0.492 4.945 4.470 -0.027 0.000 0.291 43 S C -3.196 171.422 174.600 0.030 0.000 1.145 43 S CA -1.327 56.886 58.200 0.021 0.000 1.013 43 S CB 1.627 64.807 63.200 -0.033 0.000 1.017 43 S HN 0.427 nan 8.310 nan 0.000 0.487 44 P HA 0.374 nan 4.420 nan 0.000 0.276 44 P C -0.574 176.723 177.300 -0.004 0.000 1.235 44 P CA -0.349 62.755 63.100 0.007 0.000 0.772 44 P CB 0.551 32.262 31.700 0.017 0.000 0.871 45 K N 2.416 122.810 120.400 -0.011 0.000 2.439 45 K HA 0.603 4.907 4.320 -0.027 0.000 0.260 45 K C -0.778 175.829 176.600 0.012 0.000 1.032 45 K CA -0.788 55.499 56.287 -0.000 0.000 0.882 45 K CB 2.054 34.555 32.500 0.001 0.000 1.420 45 K HN 0.289 nan 8.250 nan 0.000 0.455 46 I N 2.085 122.672 120.570 0.028 0.000 2.447 46 I HA 0.207 4.361 4.170 -0.027 0.000 0.287 46 I C -0.340 175.838 176.117 0.102 0.000 1.023 46 I CA -0.873 60.464 61.300 0.063 0.000 1.083 46 I CB 1.760 39.787 38.000 0.045 0.000 1.245 46 I HN 0.316 nan 8.210 nan 0.000 0.434 47 V N 4.713 124.692 119.914 0.109 0.000 2.435 47 V HA 0.920 5.023 4.120 -0.027 0.000 0.290 47 V C 0.071 176.229 176.094 0.106 0.000 1.030 47 V CA -0.221 62.135 62.300 0.093 0.000 0.881 47 V CB 1.538 33.389 31.823 0.046 0.000 0.983 47 V HN 0.826 nan 8.190 nan 0.000 0.445 48 G N 3.776 112.620 108.800 0.073 0.000 2.319 48 G HA2 0.683 4.627 3.960 -0.027 0.000 0.308 48 G HA3 0.683 4.627 3.960 -0.027 0.000 0.308 48 G C -0.026 174.781 174.900 -0.157 0.000 1.117 48 G CA 0.040 45.068 45.100 -0.120 0.000 0.903 48 G HN 1.403 nan 8.290 nan 0.000 0.436 49 G N 0.933 109.604 108.800 -0.214 0.000 3.175 49 G HA2 0.545 4.488 3.960 -0.027 0.000 0.255 49 G HA3 0.545 4.488 3.960 -0.027 0.000 0.255 49 G C -0.408 174.389 174.900 -0.172 0.000 1.352 49 G CA -0.952 44.062 45.100 -0.143 0.000 1.037 49 G HN 0.514 nan 8.290 nan 0.000 0.556 50 I N 1.124 121.626 120.570 -0.114 0.000 2.529 50 I HA 0.367 4.520 4.170 -0.027 0.000 0.284 50 I C 1.593 177.644 176.117 -0.109 0.000 1.082 50 I CA 1.387 62.625 61.300 -0.104 0.000 1.406 50 I CB 0.195 38.155 38.000 -0.067 0.000 1.405 50 I HN 1.139 nan 8.210 nan 0.000 0.548 51 G N 4.150 112.881 108.800 -0.115 0.000 2.268 51 G HA2 -0.091 3.852 3.960 -0.027 0.000 0.240 51 G HA3 -0.091 3.852 3.960 -0.027 0.000 0.240 51 G C 0.465 175.293 174.900 -0.120 0.000 1.010 51 G CA 0.226 45.270 45.100 -0.094 0.000 0.618 51 G HN 1.461 nan 8.290 nan 0.000 0.516 52 G N -1.571 107.097 108.800 -0.221 0.000 2.327 52 G HA2 0.557 4.501 3.960 -0.027 0.000 0.291 52 G HA3 0.557 4.501 3.960 -0.027 0.000 0.291 52 G C -1.140 173.505 174.900 -0.425 0.000 1.290 52 G CA -0.327 44.612 45.100 -0.268 0.000 0.857 52 G HN 0.801 nan 8.290 nan 0.000 0.520 53 F N 0.103 120.051 119.950 -0.004 0.000 2.425 53 F HA 0.753 5.264 4.527 -0.027 0.000 0.331 53 F C 0.523 176.321 175.800 -0.005 0.000 1.085 53 F CA -0.918 57.079 58.000 -0.004 0.000 1.028 53 F CB 1.814 40.812 39.000 -0.005 0.000 1.177 53 F HN 0.119 nan 8.300 nan 0.000 0.487 54 I N 2.510 123.180 120.570 0.166 0.000 2.474 54 I HA 0.239 4.392 4.170 -0.027 0.000 0.294 54 I C -0.533 175.633 176.117 0.082 0.000 1.005 54 I CA -0.727 60.627 61.300 0.090 0.000 1.113 54 I CB 1.701 39.729 38.000 0.047 0.000 1.289 54 I HN 0.555 nan 8.210 nan 0.000 0.436 55 N N 4.069 122.799 118.700 0.051 0.000 2.455 55 N HA 0.474 5.197 4.740 -0.027 0.000 0.280 55 N C -0.274 175.242 175.510 0.010 0.000 1.055 55 N CA 0.106 53.171 53.050 0.025 0.000 0.961 55 N CB 1.855 40.348 38.487 0.010 0.000 1.121 55 N HN 0.716 nan 8.380 nan 0.000 0.476 56 T N -0.999 113.553 114.554 -0.003 0.000 2.812 56 T HA 0.603 4.936 4.350 -0.027 0.000 0.294 56 T C -0.710 173.957 174.700 -0.056 0.000 1.159 56 T CA -0.829 61.262 62.100 -0.014 0.000 1.008 56 T CB 1.002 69.875 68.868 0.009 0.000 1.289 56 T HN 0.166 nan 8.240 nan 0.000 0.514 57 L N 0.951 122.123 121.223 -0.084 0.000 2.356 57 L HA 0.593 4.917 4.340 -0.027 0.000 0.277 57 L C -0.113 176.621 176.870 -0.227 0.000 0.996 57 L CA -0.804 53.911 54.840 -0.208 0.000 0.822 57 L CB 1.928 43.771 42.059 -0.361 0.000 1.256 57 L HN 0.825 nan 8.230 nan 0.000 0.413 58 E N 2.653 122.710 120.200 -0.237 0.000 2.156 58 E HA 0.357 4.690 4.350 -0.027 0.000 0.279 58 E C -1.777 174.663 176.600 -0.266 0.000 0.965 58 E CA -0.576 55.731 56.400 -0.156 0.000 0.789 58 E CB 1.074 30.740 29.700 -0.057 0.000 1.098 58 E HN 0.372 nan 8.360 nan 0.000 0.397 59 Y N 3.046 123.386 120.300 0.067 0.000 2.328 59 Y HA 0.321 4.864 4.550 -0.012 0.000 0.336 59 Y C -0.155 175.762 175.900 0.029 0.000 0.960 59 Y CA -0.863 57.273 58.100 0.060 0.000 1.134 59 Y CB 1.557 40.057 38.460 0.066 0.000 1.166 59 Y HN 0.321 nan 8.280 nan 0.000 0.464 60 K N 1.347 121.839 120.400 0.154 0.000 2.098 60 K HA 0.324 4.628 4.320 -0.027 0.000 0.258 60 K C -0.036 176.609 176.600 0.076 0.000 0.973 60 K CA -1.024 55.313 56.287 0.083 0.000 0.898 60 K CB 0.593 33.120 32.500 0.044 0.000 1.057 60 K HN 0.629 nan 8.250 nan 0.000 0.447 61 N N 0.196 118.921 118.700 0.042 0.000 2.708 61 N HA -0.160 4.563 4.740 -0.027 0.000 0.255 61 N C -1.232 174.296 175.510 0.030 0.000 1.046 61 N CA 0.607 53.674 53.050 0.028 0.000 0.715 61 N CB -0.971 37.531 38.487 0.026 0.000 0.895 61 N HN 0.432 nan 8.380 nan 0.000 0.545 62 V N -1.447 118.482 119.914 0.025 0.000 2.547 62 V HA 0.582 4.685 4.120 -0.027 0.000 0.299 62 V C 0.621 176.720 176.094 0.009 0.000 1.040 62 V CA -1.002 61.308 62.300 0.016 0.000 0.913 62 V CB 1.965 33.798 31.823 0.016 0.000 0.992 62 V HN 0.356 nan 8.190 nan 0.000 0.449 63 E N 3.280 123.489 120.200 0.015 0.000 2.217 63 E HA 0.480 4.813 4.350 -0.027 0.000 0.279 63 E C -0.964 175.664 176.600 0.047 0.000 1.068 63 E CA -0.301 56.113 56.400 0.024 0.000 0.882 63 E CB 0.688 30.402 29.700 0.024 0.000 1.039 63 E HN 0.750 nan 8.360 nan 0.000 0.418 64 I N 3.939 124.538 120.570 0.048 0.000 2.474 64 I HA 0.281 4.435 4.170 -0.027 0.000 0.294 64 I C -0.300 175.887 176.117 0.117 0.000 1.005 64 I CA -0.656 60.701 61.300 0.094 0.000 1.113 64 I CB 1.960 39.981 38.000 0.036 0.000 1.289 64 I HN 0.544 nan 8.210 nan 0.000 0.436 65 E N 6.111 126.421 120.200 0.185 0.000 2.220 65 E HA 0.630 4.963 4.350 -0.027 0.000 0.256 65 E C -1.938 174.807 176.600 0.243 0.000 0.881 65 E CA -0.427 56.082 56.400 0.182 0.000 0.766 65 E CB 2.267 32.065 29.700 0.162 0.000 1.187 65 E HN 0.417 nan 8.360 nan 0.000 0.419 66 V N 5.336 125.372 119.914 0.203 0.000 3.120 66 V HA 0.278 4.382 4.120 -0.027 0.000 0.303 66 V C 0.032 176.224 176.094 0.164 0.000 1.238 66 V CA -0.615 61.808 62.300 0.205 0.000 1.008 66 V CB 1.814 33.811 31.823 0.289 0.000 1.064 66 V HN 0.978 nan 8.190 nan 0.000 0.434 67 L N 5.146 126.461 121.223 0.155 0.000 3.858 67 L HA -0.239 4.085 4.340 -0.027 0.000 0.425 67 L C 0.900 177.841 176.870 0.119 0.000 1.177 67 L CA 1.024 55.955 54.840 0.151 0.000 0.943 67 L CB -1.160 40.998 42.059 0.165 0.000 1.861 67 L HN 1.027 nan 8.230 nan 0.000 0.985 68 N N -1.793 116.972 118.700 0.109 0.000 2.878 68 N HA -0.151 4.573 4.740 -0.027 0.000 0.247 68 N C 0.089 175.639 175.510 0.067 0.000 1.021 68 N CA 1.723 54.821 53.050 0.080 0.000 0.873 68 N CB -0.426 38.100 38.487 0.064 0.000 1.128 68 N HN 0.597 nan 8.380 nan 0.000 0.571 69 K N 0.589 121.035 120.400 0.077 0.000 2.350 69 K HA 0.516 4.820 4.320 -0.027 0.000 0.241 69 K C -0.065 176.573 176.600 0.063 0.000 0.994 69 K CA -0.602 55.722 56.287 0.060 0.000 0.839 69 K CB 2.142 34.676 32.500 0.057 0.000 1.244 69 K HN -0.095 nan 8.250 nan 0.000 0.443 70 K N 1.373 121.800 120.400 0.045 0.000 2.345 70 K HA 0.462 4.765 4.320 -0.027 0.000 0.255 70 K C -0.699 175.917 176.600 0.027 0.000 0.934 70 K CA -0.694 55.618 56.287 0.042 0.000 0.801 70 K CB 1.916 34.435 32.500 0.031 0.000 1.137 70 K HN 0.434 nan 8.250 nan 0.000 0.424 71 V N -0.356 119.571 119.914 0.020 0.000 3.158 71 V HA 0.637 4.741 4.120 -0.027 0.000 0.311 71 V C -0.775 175.314 176.094 -0.009 0.000 1.181 71 V CA -1.288 61.011 62.300 -0.002 0.000 1.054 71 V CB 2.164 33.973 31.823 -0.024 0.000 1.085 71 V HN 0.632 nan 8.190 nan 0.000 0.446 72 R N 0.890 121.380 120.500 -0.017 0.000 2.422 72 R HA 0.867 5.190 4.340 -0.027 0.000 0.307 72 R C -0.585 175.697 176.300 -0.029 0.000 1.004 72 R CA -0.020 56.071 56.100 -0.015 0.000 0.882 72 R CB 1.443 31.740 30.300 -0.005 0.000 1.164 72 R HN 1.204 nan 8.270 nan 0.000 0.489 73 A N 1.435 124.230 122.820 -0.043 0.000 2.564 73 A HA 0.693 4.996 4.320 -0.027 0.000 0.288 73 A C -0.694 176.869 177.584 -0.035 0.000 1.164 73 A CA -0.572 51.431 52.037 -0.057 0.000 0.712 73 A CB 1.612 20.544 19.000 -0.114 0.000 1.303 73 A HN 0.376 nan 8.150 nan 0.000 0.418 74 T N 1.515 116.051 114.554 -0.029 0.000 2.817 74 T HA 0.527 4.861 4.350 -0.027 0.000 0.293 74 T C -0.375 174.328 174.700 0.004 0.000 0.964 74 T CA 0.128 62.234 62.100 0.011 0.000 1.085 74 T CB 0.291 69.166 68.868 0.011 0.000 0.921 74 T HN 0.368 nan 8.240 nan 0.000 0.502 75 I N 3.414 124.026 120.570 0.071 0.000 2.545 75 I HA 0.428 4.581 4.170 -0.027 0.000 0.292 75 I C -0.151 176.066 176.117 0.168 0.000 1.040 75 I CA -0.965 60.389 61.300 0.089 0.000 1.068 75 I CB 1.949 40.004 38.000 0.092 0.000 1.251 75 I HN 0.602 nan 8.210 nan 0.000 0.424 76 M N 5.056 124.732 119.600 0.126 0.000 2.404 76 M HA 0.417 4.881 4.480 -0.027 0.000 0.338 76 M C -0.051 176.333 176.300 0.139 0.000 1.150 76 M CA -0.622 54.752 55.300 0.122 0.000 1.016 76 M CB 2.164 34.802 32.600 0.064 0.000 1.672 76 M HN 0.621 nan 8.290 nan 0.000 0.448 77 T N -0.449 114.196 114.554 0.152 0.000 2.856 77 T HA 0.941 5.274 4.350 -0.027 0.000 0.283 77 T C -0.256 174.484 174.700 0.067 0.000 1.008 77 T CA -0.707 61.468 62.100 0.124 0.000 0.997 77 T CB 2.059 71.031 68.868 0.173 0.000 0.992 77 T HN 0.939 nan 8.240 nan 0.000 0.454 78 G N 0.729 109.556 108.800 0.045 0.000 2.506 78 G HA2 0.473 4.417 3.960 -0.027 0.000 0.292 78 G HA3 0.473 4.417 3.960 -0.027 0.000 0.292 78 G C -1.790 173.121 174.900 0.018 0.000 1.425 78 G CA -0.900 44.214 45.100 0.023 0.000 0.788 78 G HN 0.617 nan 8.290 nan 0.000 0.490 79 D N 1.386 121.792 120.400 0.011 0.000 2.517 79 D HA 0.340 4.963 4.640 -0.027 0.000 0.220 79 D C 0.099 176.403 176.300 0.007 0.000 1.158 79 D CA 0.477 54.481 54.000 0.007 0.000 0.992 79 D CB 1.076 41.878 40.800 0.004 0.000 1.058 79 D HN 0.309 nan 8.370 nan 0.000 0.516 80 T N 0.938 115.496 114.554 0.007 0.000 2.859 80 T HA 0.327 4.660 4.350 -0.027 0.000 0.281 80 T C -1.388 173.309 174.700 -0.004 0.000 1.005 80 T CA -1.972 60.130 62.100 0.003 0.000 1.025 80 T CB 1.718 70.591 68.868 0.009 0.000 0.977 80 T HN 0.017 nan 8.240 nan 0.000 0.458 81 P HA 0.212 nan 4.420 nan 0.000 0.226 81 P C 0.184 177.473 177.300 -0.018 0.000 1.153 81 P CA 0.462 63.555 63.100 -0.012 0.000 0.777 81 P CB 0.412 32.105 31.700 -0.012 0.000 0.794 82 I N 0.003 120.563 120.570 -0.018 0.000 2.607 82 I HA 0.270 4.424 4.170 -0.027 0.000 0.290 82 I C -1.291 174.812 176.117 -0.024 0.000 1.129 82 I CA -1.028 60.257 61.300 -0.026 0.000 1.042 82 I CB 1.997 39.981 38.000 -0.027 0.000 1.242 82 I HN -0.316 nan 8.210 nan 0.000 0.421 83 N N 8.291 126.966 118.700 -0.042 0.000 2.470 83 N HA 0.458 5.181 4.740 -0.027 0.000 0.268 83 N C -0.945 174.542 175.510 -0.040 0.000 1.136 83 N CA 0.168 53.195 53.050 -0.039 0.000 0.961 83 N CB 1.414 39.846 38.487 -0.090 0.000 1.067 83 N HN 0.452 nan 8.380 nan 0.000 0.468 84 I N 1.951 122.544 120.570 0.038 0.000 2.509 84 I HA 0.322 4.476 4.170 -0.027 0.000 0.293 84 I C -0.788 175.486 176.117 0.263 0.000 1.020 84 I CA -0.723 60.623 61.300 0.076 0.000 1.088 84 I CB 1.478 39.509 38.000 0.051 0.000 1.267 84 I HN 0.177 nan 8.210 nan 0.000 0.430 85 F N 4.047 123.972 119.950 -0.042 0.000 2.332 85 F HA 0.564 5.075 4.527 -0.027 0.000 0.368 85 F C 0.775 176.550 175.800 -0.041 0.000 1.110 85 F CA -1.056 56.921 58.000 -0.038 0.000 1.087 85 F CB 1.237 40.208 39.000 -0.050 0.000 1.235 85 F HN 0.442 nan 8.300 nan 0.000 0.470 86 G N 3.546 112.385 108.800 0.065 0.000 2.543 86 G HA2 0.218 4.162 3.960 -0.027 0.000 0.267 86 G HA3 0.218 4.162 3.960 -0.027 0.000 0.267 86 G C 1.103 175.991 174.900 -0.020 0.000 1.406 86 G CA -0.520 44.590 45.100 0.016 0.000 1.048 86 G HN 0.554 nan 8.290 nan 0.000 0.548 87 R N 0.266 120.753 120.500 -0.021 0.000 2.127 87 R HA -0.146 4.177 4.340 -0.027 0.000 0.238 87 R C 2.457 178.732 176.300 -0.042 0.000 1.134 87 R CA 1.569 57.652 56.100 -0.028 0.000 0.975 87 R CB -0.208 30.080 30.300 -0.021 0.000 0.865 87 R HN 0.690 nan 8.270 nan 0.000 0.447 88 N N 0.912 119.581 118.700 -0.052 0.000 2.289 88 N HA -0.185 4.538 4.740 -0.027 0.000 0.184 88 N C 1.553 177.008 175.510 -0.092 0.000 1.016 88 N CA 1.465 54.477 53.050 -0.063 0.000 0.872 88 N CB -0.283 38.167 38.487 -0.061 0.000 0.973 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 I N 0.223 120.712 120.570 -0.134 0.000 2.731 89 I HA -0.001 4.153 4.170 -0.027 0.000 0.260 89 I C 2.167 178.227 176.117 -0.095 0.000 1.138 89 I CA 0.190 61.381 61.300 -0.181 0.000 1.461 89 I CB -0.009 37.749 38.000 -0.405 0.000 1.128 89 I HN -0.003 nan 8.210 nan 0.000 0.438 90 L N 0.779 121.966 121.223 -0.059 0.000 2.083 90 L HA -0.174 4.150 4.340 -0.027 0.000 0.209 90 L C 2.825 179.683 176.870 -0.021 0.000 1.083 90 L CA 1.943 56.767 54.840 -0.026 0.000 0.752 90 L CB -1.126 40.921 42.059 -0.020 0.000 0.899 90 L HN 0.424 nan 8.230 nan 0.000 0.433 91 T N -2.260 112.278 114.554 -0.027 0.000 2.737 91 T HA -0.107 4.226 4.350 -0.027 0.000 0.265 91 T C 2.019 176.708 174.700 -0.017 0.000 1.038 91 T CA 0.901 62.989 62.100 -0.019 0.000 1.144 91 T CB -0.429 68.427 68.868 -0.020 0.000 0.866 91 T HN 0.288 nan 8.240 nan 0.000 0.434 92 A N 1.419 124.222 122.820 -0.028 0.000 1.978 92 A HA 0.153 4.457 4.320 -0.027 0.000 0.220 92 A C 2.399 179.976 177.584 -0.011 0.000 1.170 92 A CA 1.213 53.236 52.037 -0.024 0.000 0.636 92 A CB -0.899 18.076 19.000 -0.042 0.000 0.810 92 A HN 0.569 nan 8.150 nan 0.000 0.448 93 L N -1.696 119.524 121.223 -0.006 0.000 2.341 93 L HA 0.142 4.465 4.340 -0.027 0.000 0.214 93 L C 1.595 178.478 176.870 0.021 0.000 1.115 93 L CA 0.636 55.485 54.840 0.015 0.000 0.820 93 L CB -0.253 41.823 42.059 0.028 0.000 0.944 93 L HN 0.601 nan 8.230 nan 0.000 0.452 94 G N 0.460 109.268 108.800 0.012 0.000 2.203 94 G HA2 -0.242 3.701 3.960 -0.027 0.000 0.231 94 G HA3 -0.242 3.701 3.960 -0.027 0.000 0.231 94 G C 0.063 174.975 174.900 0.021 0.000 1.058 94 G CA -0.250 44.858 45.100 0.014 0.000 0.781 94 G HN 0.133 nan 8.290 nan 0.000 0.496 95 M N 0.696 120.307 119.600 0.017 0.000 2.342 95 M HA 0.588 5.051 4.480 -0.027 0.000 0.332 95 M C 0.707 177.015 176.300 0.013 0.000 1.166 95 M CA -0.032 55.282 55.300 0.022 0.000 1.086 95 M CB 1.694 34.303 32.600 0.016 0.000 1.541 95 M HN 0.675 nan 8.290 nan 0.000 0.462 96 S N 1.720 117.431 115.700 0.018 0.000 2.588 96 S HA 0.716 5.170 4.470 -0.027 0.000 0.275 96 S C -0.923 173.683 174.600 0.010 0.000 1.130 96 S CA -1.131 57.076 58.200 0.011 0.000 0.855 96 S CB 1.402 64.609 63.200 0.012 0.000 1.116 96 S HN 0.653 nan 8.310 nan 0.000 0.472 97 L N 2.090 123.313 121.223 0.001 0.000 2.399 97 L HA 0.562 4.885 4.340 -0.027 0.000 0.266 97 L C 0.242 177.111 176.870 -0.001 0.000 1.114 97 L CA -0.598 54.239 54.840 -0.004 0.000 0.804 97 L CB 0.898 42.949 42.059 -0.014 0.000 1.146 97 L HN 0.746 nan 8.230 nan 0.000 0.451 98 N N 2.424 121.122 118.700 -0.004 0.000 2.225 98 N HA 0.534 5.258 4.740 -0.027 0.000 0.298 98 N C -0.828 174.677 175.510 -0.009 0.000 1.076 98 N CA -0.369 52.680 53.050 -0.001 0.000 0.792 98 N CB 2.075 40.567 38.487 0.008 0.000 1.498 98 N HN 0.447 nan 8.380 nan 0.000 0.474 99 L N 0.000 121.220 121.223 -0.005 0.000 2.949 99 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 99 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 99 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502