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 2z7c_1_D DATA FIRST_RESID 2 DATA SEQUENCE TEEHVVYIGK KPVMNYVLAV ITQFHEGAKE VSIKARGRAI SRAVDVAEIV DATA SEQUENCE RNRFLKDDVD VKEIKIGTEE LPTADGRTTN TSTIEIVLAR KT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.663 174.700 -0.061 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 3 E N 0.219 120.361 120.200 -0.097 0.000 2.408 3 E HA 0.567 4.919 4.350 0.003 0.000 0.275 3 E C -1.630 174.800 176.600 -0.283 0.000 0.935 3 E CA -0.719 55.565 56.400 -0.192 0.000 0.775 3 E CB 2.483 32.049 29.700 -0.222 0.000 1.277 3 E HN 0.566 nan 8.360 nan 0.000 0.455 4 E N 1.229 121.192 120.200 -0.395 0.000 2.278 4 E HA 0.228 4.580 4.350 0.003 0.000 0.272 4 E C -1.489 174.827 176.600 -0.474 0.000 0.890 4 E CA -0.619 55.573 56.400 -0.347 0.000 0.770 4 E CB 1.031 30.637 29.700 -0.157 0.000 1.212 4 E HN 0.434 nan 8.360 nan 0.000 0.415 5 H N 3.024 122.045 119.070 -0.081 0.000 2.623 5 H HA 0.344 4.899 4.556 -0.001 0.000 0.299 5 H C -0.613 174.668 175.328 -0.078 0.000 1.052 5 H CA -0.386 55.608 56.048 -0.090 0.000 1.231 5 H CB 1.069 30.728 29.762 -0.172 0.000 1.389 5 H HN 0.144 nan 8.280 nan 0.000 0.469 6 V N 3.770 123.714 119.914 0.051 0.000 2.555 6 V HA 0.317 4.439 4.120 0.003 0.000 0.302 6 V C 0.147 176.255 176.094 0.022 0.000 1.038 6 V CA -0.887 61.401 62.300 -0.021 0.000 0.887 6 V CB 2.404 34.202 31.823 -0.042 0.000 0.991 6 V HN 0.411 nan 8.190 nan 0.000 0.434 7 V N 4.327 124.196 119.914 -0.075 0.000 2.380 7 V HA 0.375 4.497 4.120 0.003 0.000 0.286 7 V C -1.151 174.871 176.094 -0.120 0.000 1.015 7 V CA -0.666 61.645 62.300 0.019 0.000 0.834 7 V CB 1.102 32.962 31.823 0.061 0.000 1.009 7 V HN 0.754 nan 8.190 nan 0.000 0.428 8 Y N 4.632 124.924 120.300 -0.012 0.000 2.539 8 Y HA 0.408 4.959 4.550 0.002 0.000 0.352 8 Y C 0.748 176.524 175.900 -0.206 0.000 1.004 8 Y CA -0.557 57.500 58.100 -0.071 0.000 1.278 8 Y CB 0.487 38.934 38.460 -0.021 0.000 1.136 8 Y HN 0.473 nan 8.280 nan 0.000 0.528 9 I N 4.265 124.647 120.570 -0.313 0.000 2.421 9 I HA 0.118 4.290 4.170 0.003 0.000 0.291 9 I C 1.036 176.943 176.117 -0.349 0.000 1.089 9 I CA 0.365 61.224 61.300 -0.736 0.000 1.354 9 I CB 0.212 37.847 38.000 -0.609 0.000 1.413 9 I HN 0.811 nan 8.210 nan 0.000 0.513 10 G N 6.020 114.694 108.800 -0.211 0.000 3.392 10 G HA2 0.287 4.249 3.960 0.003 0.000 0.188 10 G HA3 0.287 4.249 3.960 0.003 0.000 0.188 10 G C 0.285 175.264 174.900 0.132 0.000 1.485 10 G CA -0.426 44.711 45.100 0.063 0.000 0.943 10 G HN 0.678 nan 8.290 nan 0.000 0.627 11 K N 0.315 120.830 120.400 0.192 0.000 2.726 11 K HA 0.386 4.708 4.320 0.003 0.000 0.209 11 K C -0.049 176.658 176.600 0.179 0.000 1.082 11 K CA -0.312 56.074 56.287 0.164 0.000 1.081 11 K CB 0.647 33.202 32.500 0.092 0.000 0.830 11 K HN 0.070 nan 8.250 nan 0.000 0.470 12 K N 1.701 122.265 120.400 0.274 0.000 2.098 12 K HA 0.280 4.602 4.320 0.003 0.000 0.257 12 K C -2.584 174.058 176.600 0.069 0.000 0.999 12 K CA -2.254 54.068 56.287 0.058 0.000 0.924 12 K CB 0.506 32.877 32.500 -0.214 0.000 1.028 12 K HN -0.116 nan 8.250 nan 0.000 0.466 13 P HA -0.110 nan 4.420 nan 0.000 0.261 13 P C 0.890 178.213 177.300 0.038 0.000 1.183 13 P CA 0.168 63.279 63.100 0.019 0.000 0.761 13 P CB 0.455 32.147 31.700 -0.014 0.000 0.785 14 V N 3.822 123.815 119.914 0.131 0.000 2.280 14 V HA -0.364 3.758 4.120 0.003 0.000 0.258 14 V C 2.227 178.413 176.094 0.154 0.000 1.081 14 V CA 1.999 64.420 62.300 0.202 0.000 1.070 14 V CB -0.803 31.105 31.823 0.141 0.000 0.666 14 V HN 0.616 nan 8.190 nan 0.000 0.450 15 M N -0.562 119.079 119.600 0.069 0.000 2.108 15 M HA -0.193 4.289 4.480 0.003 0.000 0.261 15 M C 1.970 178.237 176.300 -0.054 0.000 1.066 15 M CA 1.908 57.228 55.300 0.034 0.000 1.107 15 M CB -1.837 30.777 32.600 0.025 0.000 1.356 15 M HN 0.480 nan 8.290 nan 0.000 0.406 16 N N -0.235 118.365 118.700 -0.167 0.000 2.184 16 N HA -0.210 4.532 4.740 0.003 0.000 0.190 16 N C 1.482 176.811 175.510 -0.302 0.000 1.011 16 N CA 1.635 54.504 53.050 -0.302 0.000 0.867 16 N CB -0.513 37.664 38.487 -0.516 0.000 0.993 16 N HN 0.515 nan 8.380 nan 0.000 0.433 17 Y N -0.424 119.881 120.300 0.009 0.000 2.262 17 Y HA 0.014 4.565 4.550 0.002 0.000 0.295 17 Y C 2.357 178.259 175.900 0.002 0.000 1.121 17 Y CA 0.410 58.518 58.100 0.013 0.000 1.144 17 Y CB -0.495 37.981 38.460 0.027 0.000 1.043 17 Y HN -0.052 nan 8.280 nan 0.000 0.528 18 V N -1.065 118.945 119.914 0.159 0.000 2.688 18 V HA -0.223 3.899 4.120 0.003 0.000 0.256 18 V C 1.992 178.049 176.094 -0.063 0.000 1.084 18 V CA 1.394 63.749 62.300 0.092 0.000 1.103 18 V CB -0.757 31.170 31.823 0.174 0.000 0.688 18 V HN 0.416 nan 8.190 nan 0.000 0.480 19 L N 1.296 122.465 121.223 -0.091 0.000 1.973 19 L HA 0.018 4.360 4.340 0.003 0.000 0.208 19 L C 2.795 179.602 176.870 -0.105 0.000 1.073 19 L CA 2.755 57.499 54.840 -0.160 0.000 0.746 19 L CB -1.516 40.467 42.059 -0.126 0.000 0.891 19 L HN 0.391 nan 8.230 nan 0.000 0.433 20 A N -0.292 122.506 122.820 -0.036 0.000 1.927 20 A HA -0.219 4.103 4.320 0.003 0.000 0.220 20 A C 2.317 179.904 177.584 0.005 0.000 1.185 20 A CA 2.422 54.459 52.037 0.001 0.000 0.639 20 A CB -1.092 17.949 19.000 0.069 0.000 0.820 20 A HN 0.397 nan 8.150 nan 0.000 0.451 21 V N 0.115 120.054 119.914 0.042 0.000 2.407 21 V HA -0.273 3.849 4.120 0.003 0.000 0.248 21 V C 2.393 178.557 176.094 0.115 0.000 1.055 21 V CA 2.053 64.411 62.300 0.098 0.000 1.049 21 V CB -0.707 31.200 31.823 0.140 0.000 0.662 21 V HN 0.596 nan 8.190 nan 0.000 0.455 22 I N -0.234 120.297 120.570 -0.065 0.000 2.233 22 I HA -0.185 3.987 4.170 0.003 0.000 0.243 22 I C 2.509 178.350 176.117 -0.460 0.000 1.093 22 I CA 1.639 62.784 61.300 -0.259 0.000 1.380 22 I CB -0.913 36.817 38.000 -0.450 0.000 1.067 22 I HN 0.232 nan 8.210 nan 0.000 0.413 23 T N 0.488 114.838 114.554 -0.341 0.000 2.822 23 T HA -0.196 4.156 4.350 0.003 0.000 0.270 23 T C 1.905 176.545 174.700 -0.101 0.000 1.064 23 T CA 1.180 63.170 62.100 -0.183 0.000 1.131 23 T CB -0.177 68.656 68.868 -0.059 0.000 0.858 23 T HN 0.312 nan 8.240 nan 0.000 0.483 24 Q N -0.022 119.706 119.800 -0.120 0.000 2.083 24 Q HA 0.066 4.408 4.340 0.003 0.000 0.198 24 Q C 2.011 177.831 176.000 -0.300 0.000 0.969 24 Q CA 1.252 56.903 55.803 -0.255 0.000 0.838 24 Q CB -0.485 28.074 28.738 -0.299 0.000 0.900 24 Q HN 0.580 nan 8.270 nan 0.000 0.436 25 F N -0.296 119.557 119.950 -0.162 0.000 2.407 25 F HA -0.054 4.478 4.527 0.007 0.000 0.299 25 F C 2.126 177.943 175.800 0.028 0.000 1.097 25 F CA 0.718 58.673 58.000 -0.075 0.000 1.422 25 F CB -0.225 38.746 39.000 -0.048 0.000 1.067 25 F HN 0.290 nan 8.300 nan 0.000 0.539 26 H N -0.173 118.954 119.070 0.096 0.000 2.299 26 H HA -0.074 4.483 4.556 0.001 0.000 0.302 26 H C 1.062 176.384 175.328 -0.009 0.000 1.078 26 H CA 1.052 57.123 56.048 0.038 0.000 1.323 26 H CB -0.092 29.678 29.762 0.013 0.000 1.381 26 H HN 0.253 nan 8.280 nan 0.000 0.498 27 E N 1.010 121.259 120.200 0.081 0.000 2.335 27 E HA 0.123 4.475 4.350 0.003 0.000 0.191 27 E C 0.220 176.781 176.600 -0.066 0.000 1.150 27 E CA 0.024 56.417 56.400 -0.011 0.000 1.001 27 E CB -0.005 29.659 29.700 -0.059 0.000 1.127 27 E HN 0.485 nan 8.360 nan 0.000 0.462 28 G N 0.986 109.769 108.800 -0.028 0.000 3.276 28 G HA2 -0.012 3.950 3.960 0.003 0.000 0.679 28 G HA3 -0.012 3.950 3.960 0.003 0.000 0.679 28 G C -0.409 174.399 174.900 -0.153 0.000 0.911 28 G CA -0.296 44.783 45.100 -0.035 0.000 0.797 28 G HN 0.491 nan 8.290 nan 0.000 0.503 29 A N 3.436 126.165 122.820 -0.152 0.000 2.511 29 A HA 0.735 5.057 4.320 0.003 0.000 0.292 29 A C 0.806 178.301 177.584 -0.149 0.000 1.045 29 A CA 0.443 52.333 52.037 -0.246 0.000 0.870 29 A CB 1.155 19.729 19.000 -0.711 0.000 1.361 29 A HN 0.664 nan 8.150 nan 0.000 0.396 30 K N 1.157 121.550 120.400 -0.010 0.000 2.063 30 K HA -0.097 4.225 4.320 0.003 0.000 0.208 30 K C 0.500 177.146 176.600 0.077 0.000 1.048 30 K CA 2.240 58.559 56.287 0.053 0.000 0.928 30 K CB 0.086 32.614 32.500 0.046 0.000 0.713 30 K HN 0.925 nan 8.250 nan 0.000 0.442 31 E N -1.446 118.735 120.200 -0.032 0.000 2.375 31 E HA 0.358 4.710 4.350 0.003 0.000 0.280 31 E C -1.309 175.198 176.600 -0.155 0.000 0.972 31 E CA -0.816 55.582 56.400 -0.003 0.000 0.782 31 E CB 1.702 31.448 29.700 0.077 0.000 1.229 31 E HN -0.264 nan 8.360 nan 0.000 0.439 32 V N 1.533 121.380 119.914 -0.111 0.000 2.588 32 V HA 0.435 4.557 4.120 0.003 0.000 0.304 32 V C -0.386 175.737 176.094 0.049 0.000 1.042 32 V CA -0.675 61.574 62.300 -0.085 0.000 0.877 32 V CB 1.882 33.591 31.823 -0.189 0.000 0.996 32 V HN 0.801 nan 8.190 nan 0.000 0.425 33 S N 5.511 121.210 115.700 -0.002 0.000 2.442 33 S HA 0.746 5.218 4.470 0.003 0.000 0.297 33 S C -0.643 173.913 174.600 -0.073 0.000 1.131 33 S CA -0.611 57.572 58.200 -0.028 0.000 1.092 33 S CB 0.964 64.128 63.200 -0.061 0.000 0.998 33 S HN 0.509 nan 8.310 nan 0.000 0.478 34 I N 2.951 123.482 120.570 -0.066 0.000 2.353 34 I HA 0.446 4.618 4.170 0.003 0.000 0.293 34 I C 0.280 176.293 176.117 -0.174 0.000 0.992 34 I CA -0.525 60.711 61.300 -0.107 0.000 1.268 34 I CB 1.294 39.264 38.000 -0.050 0.000 1.387 34 I HN 0.593 nan 8.210 nan 0.000 0.478 35 K N 4.573 124.803 120.400 -0.284 0.000 2.395 35 K HA 0.952 5.274 4.320 0.003 0.000 0.247 35 K C -1.140 175.326 176.600 -0.224 0.000 0.973 35 K CA -0.819 55.289 56.287 -0.298 0.000 0.828 35 K CB 2.848 35.032 32.500 -0.527 0.000 1.272 35 K HN 0.743 nan 8.250 nan 0.000 0.439 36 A N 1.135 123.878 122.820 -0.128 0.000 2.452 36 A HA 0.583 4.905 4.320 0.003 0.000 0.294 36 A C -1.857 175.708 177.584 -0.031 0.000 1.010 36 A CA -1.002 50.993 52.037 -0.070 0.000 0.613 36 A CB 1.220 20.159 19.000 -0.101 0.000 1.363 36 A HN 0.825 nan 8.150 nan 0.000 0.463 37 R N -0.157 120.336 120.500 -0.012 0.000 2.716 37 R HA 0.752 5.094 4.340 0.003 0.000 0.271 37 R C 0.452 176.751 176.300 -0.001 0.000 1.028 37 R CA -0.115 55.984 56.100 -0.002 0.000 0.883 37 R CB 0.719 31.028 30.300 0.014 0.000 1.250 37 R HN 2.806 nan 8.270 nan 0.000 0.465 38 G N 1.421 110.221 108.800 0.000 0.000 2.562 38 G HA2 -0.342 3.620 3.960 0.003 0.000 0.250 38 G HA3 -0.342 3.620 3.960 0.003 0.000 0.250 38 G C 0.220 175.119 174.900 -0.001 0.000 1.269 38 G CA 0.239 45.340 45.100 0.002 0.000 0.919 38 G HN 0.695 nan 8.290 nan 0.000 0.574 39 R N 0.682 121.183 120.500 0.002 0.000 2.328 39 R HA 0.215 4.557 4.340 0.003 0.000 0.207 39 R C 2.923 179.222 176.300 -0.002 0.000 1.056 39 R CA 1.384 57.485 56.100 0.002 0.000 1.016 39 R CB -0.402 29.902 30.300 0.006 0.000 0.872 39 R HN 0.705 nan 8.270 nan 0.000 0.471 40 A N 1.003 123.818 122.820 -0.008 0.000 2.015 40 A HA -0.086 4.236 4.320 0.003 0.000 0.219 40 A C 1.935 179.497 177.584 -0.037 0.000 1.163 40 A CA 0.811 52.834 52.037 -0.023 0.000 0.646 40 A CB -0.318 18.662 19.000 -0.032 0.000 0.806 40 A HN 0.222 nan 8.150 nan 0.000 0.448 41 I N 0.145 120.698 120.570 -0.028 0.000 2.657 41 I HA -0.242 3.930 4.170 0.003 0.000 0.261 41 I C 2.304 178.407 176.117 -0.024 0.000 1.212 41 I CA 1.029 62.312 61.300 -0.030 0.000 1.453 41 I CB -0.148 37.840 38.000 -0.020 0.000 1.092 41 I HN 0.260 nan 8.210 nan 0.000 0.452 42 S N 0.439 116.130 115.700 -0.015 0.000 2.336 42 S HA -0.054 4.418 4.470 0.003 0.000 0.216 42 S C 2.006 176.602 174.600 -0.006 0.000 1.032 42 S CA 0.787 58.983 58.200 -0.007 0.000 0.973 42 S CB -0.159 63.041 63.200 0.001 0.000 0.888 42 S HN 0.388 nan 8.310 nan 0.000 0.455 43 R N 1.302 121.798 120.500 -0.007 0.000 2.159 43 R HA -0.029 4.313 4.340 0.003 0.000 0.237 43 R C 2.462 178.748 176.300 -0.024 0.000 1.131 43 R CA 1.065 57.165 56.100 0.000 0.000 0.982 43 R CB -0.495 29.807 30.300 0.004 0.000 0.868 43 R HN 0.398 nan 8.270 nan 0.000 0.453 44 A N 0.778 123.566 122.820 -0.054 0.000 1.865 44 A HA -0.141 4.181 4.320 0.003 0.000 0.217 44 A C 2.314 179.881 177.584 -0.028 0.000 1.191 44 A CA 1.646 53.643 52.037 -0.066 0.000 0.623 44 A CB -0.631 18.324 19.000 -0.074 0.000 0.826 44 A HN 0.128 nan 8.150 nan 0.000 0.444 45 V N 0.712 120.615 119.914 -0.019 0.000 2.594 45 V HA -0.219 3.903 4.120 0.003 0.000 0.253 45 V C 1.993 178.089 176.094 0.003 0.000 1.069 45 V CA 2.107 64.402 62.300 -0.008 0.000 1.082 45 V CB -0.868 30.950 31.823 -0.008 0.000 0.680 45 V HN 0.492 nan 8.190 nan 0.000 0.469 46 D N 0.229 120.635 120.400 0.010 0.000 2.091 46 D HA -0.096 4.546 4.640 0.003 0.000 0.199 46 D C 2.283 178.610 176.300 0.044 0.000 0.980 46 D CA 1.214 55.229 54.000 0.025 0.000 0.831 46 D CB -0.417 40.404 40.800 0.035 0.000 0.987 46 D HN 0.293 nan 8.370 nan 0.000 0.460 47 V N 1.829 121.776 119.914 0.055 0.000 2.282 47 V HA -0.298 3.824 4.120 0.003 0.000 0.249 47 V C 2.554 178.692 176.094 0.075 0.000 1.057 47 V CA 2.081 64.433 62.300 0.087 0.000 1.032 47 V CB -0.841 31.028 31.823 0.077 0.000 0.645 47 V HN 0.194 nan 8.190 nan 0.000 0.447 48 A N -0.788 122.056 122.820 0.040 0.000 1.877 48 A HA -0.200 4.122 4.320 0.003 0.000 0.216 48 A C 2.233 179.831 177.584 0.023 0.000 1.186 48 A CA 1.704 53.761 52.037 0.033 0.000 0.620 48 A CB -0.448 18.560 19.000 0.015 0.000 0.822 48 A HN 0.523 nan 8.150 nan 0.000 0.443 49 E N 0.016 120.224 120.200 0.013 0.000 2.031 49 E HA -0.149 4.203 4.350 0.003 0.000 0.193 49 E C 2.036 178.628 176.600 -0.013 0.000 0.994 49 E CA 1.133 57.530 56.400 -0.005 0.000 0.800 49 E CB -0.497 29.197 29.700 -0.010 0.000 0.752 49 E HN 0.706 nan 8.360 nan 0.000 0.447 50 I N 0.760 121.336 120.570 0.010 0.000 2.145 50 I HA -0.312 3.860 4.170 0.003 0.000 0.244 50 I C 2.461 178.574 176.117 -0.006 0.000 1.075 50 I CA 0.999 62.293 61.300 -0.009 0.000 1.332 50 I CB -0.459 37.599 38.000 0.096 0.000 1.033 50 I HN -0.046 nan 8.210 nan 0.000 0.410 51 V N 1.612 121.605 119.914 0.131 0.000 2.223 51 V HA -0.284 3.838 4.120 0.003 0.000 0.244 51 V C 2.554 178.675 176.094 0.046 0.000 1.045 51 V CA 2.487 64.908 62.300 0.202 0.000 1.000 51 V CB -0.861 31.036 31.823 0.124 0.000 0.635 51 V HN 0.507 nan 8.190 nan 0.000 0.445 52 R N 0.903 121.390 120.500 -0.022 0.000 2.193 52 R HA -0.107 4.235 4.340 0.003 0.000 0.229 52 R C 1.667 177.927 176.300 -0.067 0.000 1.110 52 R CA 2.084 58.147 56.100 -0.062 0.000 0.988 52 R CB -0.684 29.581 30.300 -0.058 0.000 0.871 52 R HN 0.635 nan 8.270 nan 0.000 0.458 53 N N 0.192 118.843 118.700 -0.082 0.000 2.387 53 N HA 0.053 4.795 4.740 0.003 0.000 0.176 53 N C 1.424 176.832 175.510 -0.170 0.000 1.022 53 N CA 0.392 53.377 53.050 -0.108 0.000 0.883 53 N CB 0.235 38.663 38.487 -0.098 0.000 1.019 53 N HN 0.196 nan 8.380 nan 0.000 0.435 54 R N -1.118 119.201 120.500 -0.303 0.000 2.316 54 R HA 0.218 4.560 4.340 0.003 0.000 0.201 54 R C 0.498 176.473 176.300 -0.542 0.000 0.888 54 R CA 0.271 56.075 56.100 -0.493 0.000 1.041 54 R CB 0.336 30.190 30.300 -0.744 0.000 1.115 54 R HN 0.089 nan 8.270 nan 0.000 0.559 55 F N 0.195 120.125 119.950 -0.034 0.000 2.432 55 F HA 0.240 4.770 4.527 0.005 0.000 0.247 55 F C 1.230 177.003 175.800 -0.045 0.000 0.972 55 F CA -0.226 57.756 58.000 -0.030 0.000 1.083 55 F CB -0.427 38.552 39.000 -0.034 0.000 1.285 55 F HN -0.276 nan 8.300 nan 0.000 0.693 56 L N 2.470 123.780 121.223 0.145 0.000 2.873 56 L HA 0.108 4.450 4.340 0.003 0.000 0.252 56 L C 0.206 177.047 176.870 -0.048 0.000 1.266 56 L CA -0.203 54.632 54.840 -0.009 0.000 1.111 56 L CB -1.584 40.368 42.059 -0.179 0.000 1.440 56 L HN 0.149 nan 8.230 nan 0.000 0.427 57 K N -1.057 119.332 120.400 -0.020 0.000 2.355 57 K HA 0.040 4.362 4.320 0.003 0.000 0.270 57 K C 0.460 177.040 176.600 -0.033 0.000 1.003 57 K CA -0.006 56.256 56.287 -0.043 0.000 0.957 57 K CB 0.887 33.356 32.500 -0.053 0.000 0.939 57 K HN 0.051 nan 8.250 nan 0.000 0.482 58 D N 0.202 120.581 120.400 -0.036 0.000 2.495 58 D HA -0.202 4.440 4.640 0.003 0.000 0.175 58 D C 0.079 176.364 176.300 -0.025 0.000 1.040 58 D CA 2.244 56.229 54.000 -0.025 0.000 1.049 58 D CB -0.952 39.839 40.800 -0.016 0.000 1.105 58 D HN 0.812 nan 8.370 nan 0.000 0.457 59 D N -0.749 119.627 120.400 -0.040 0.000 2.490 59 D HA 0.228 4.870 4.640 0.003 0.000 0.244 59 D C 0.678 176.932 176.300 -0.077 0.000 0.979 59 D CA 0.613 54.587 54.000 -0.043 0.000 0.924 59 D CB 0.194 40.969 40.800 -0.041 0.000 1.075 59 D HN 0.222 nan 8.370 nan 0.000 0.488 60 V N 1.700 121.526 119.914 -0.146 0.000 2.667 60 V HA 0.466 4.588 4.120 0.003 0.000 0.308 60 V C -0.438 175.585 176.094 -0.119 0.000 1.048 60 V CA -0.603 61.575 62.300 -0.205 0.000 0.928 60 V CB 1.987 33.497 31.823 -0.523 0.000 1.004 60 V HN 0.204 nan 8.190 nan 0.000 0.444 61 D N 1.902 122.262 120.400 -0.066 0.000 2.798 61 D HA 0.527 5.169 4.640 0.003 0.000 0.308 61 D C -1.127 175.174 176.300 0.002 0.000 1.187 61 D CA -0.582 53.401 54.000 -0.030 0.000 1.033 61 D CB 1.753 42.545 40.800 -0.014 0.000 1.445 61 D HN 0.259 nan 8.370 nan 0.000 0.550 62 V N 0.645 120.564 119.914 0.008 0.000 2.439 62 V HA 0.325 4.447 4.120 0.003 0.000 0.282 62 V C 1.288 177.397 176.094 0.025 0.000 1.039 62 V CA -0.537 61.776 62.300 0.021 0.000 0.913 62 V CB 1.062 32.891 31.823 0.011 0.000 0.983 62 V HN 0.657 nan 8.190 nan 0.000 0.460 63 K N 3.001 123.422 120.400 0.035 0.000 2.141 63 K HA 0.150 4.472 4.320 0.003 0.000 0.202 63 K C 0.419 177.030 176.600 0.018 0.000 1.045 63 K CA 0.784 57.089 56.287 0.029 0.000 0.971 63 K CB 0.516 33.039 32.500 0.038 0.000 0.795 63 K HN 0.947 nan 8.250 nan 0.000 0.459 64 E N -0.427 119.783 120.200 0.017 0.000 2.423 64 E HA 0.363 4.715 4.350 0.003 0.000 0.280 64 E C -1.178 175.424 176.600 0.004 0.000 1.030 64 E CA -0.835 55.570 56.400 0.008 0.000 0.812 64 E CB 1.495 31.198 29.700 0.005 0.000 1.313 64 E HN -0.019 nan 8.360 nan 0.000 0.456 65 I N 0.933 121.503 120.570 -0.001 0.000 2.478 65 I HA 0.373 4.545 4.170 0.003 0.000 0.287 65 I C -0.979 175.133 176.117 -0.009 0.000 1.042 65 I CA -0.838 60.458 61.300 -0.007 0.000 1.067 65 I CB 1.920 39.916 38.000 -0.006 0.000 1.233 65 I HN 0.339 nan 8.210 nan 0.000 0.431 66 K N 7.715 128.107 120.400 -0.014 0.000 2.483 66 K HA 0.568 4.890 4.320 0.003 0.000 0.256 66 K C -0.673 175.917 176.600 -0.016 0.000 0.961 66 K CA -0.575 55.704 56.287 -0.014 0.000 0.873 66 K CB 2.481 34.973 32.500 -0.014 0.000 1.107 66 K HN 0.597 nan 8.250 nan 0.000 0.432 67 I N -1.061 119.502 120.570 -0.012 0.000 2.566 67 I HA 0.797 4.969 4.170 0.003 0.000 0.303 67 I C 0.009 176.121 176.117 -0.008 0.000 0.983 67 I CA -0.322 60.972 61.300 -0.011 0.000 1.235 67 I CB 1.675 39.670 38.000 -0.009 0.000 1.386 67 I HN 0.595 nan 8.210 nan 0.000 0.494 68 G N 2.873 111.669 108.800 -0.006 0.000 2.645 68 G HA2 0.582 4.544 3.960 0.003 0.000 0.292 68 G HA3 0.582 4.544 3.960 0.003 0.000 0.292 68 G C -1.517 173.383 174.900 -0.000 0.000 1.415 68 G CA -0.585 44.514 45.100 -0.002 0.000 0.785 68 G HN 0.657 nan 8.290 nan 0.000 0.483 69 T N 0.343 114.898 114.554 0.002 0.000 2.841 69 T HA 0.652 5.004 4.350 0.003 0.000 0.283 69 T C -0.955 173.749 174.700 0.005 0.000 1.000 69 T CA -0.415 61.687 62.100 0.003 0.000 0.977 69 T CB 1.900 70.769 68.868 0.002 0.000 0.979 69 T HN 0.570 nan 8.240 nan 0.000 0.446 70 E N 2.010 122.214 120.200 0.007 0.000 2.278 70 E HA 0.219 4.571 4.350 0.003 0.000 0.272 70 E C -1.154 175.451 176.600 0.008 0.000 0.890 70 E CA -0.496 55.910 56.400 0.009 0.000 0.770 70 E CB 1.650 31.358 29.700 0.014 0.000 1.212 70 E HN 0.592 nan 8.360 nan 0.000 0.415 71 E N 4.715 124.919 120.200 0.006 0.000 2.257 71 E HA 0.240 4.592 4.350 0.003 0.000 0.278 71 E C -0.957 175.647 176.600 0.006 0.000 1.049 71 E CA -0.042 56.361 56.400 0.005 0.000 0.876 71 E CB 0.570 30.272 29.700 0.004 0.000 1.035 71 E HN 0.394 nan 8.360 nan 0.000 0.419 72 L N 5.863 127.090 121.223 0.006 0.000 2.370 72 L HA 0.436 4.778 4.340 0.003 0.000 0.266 72 L C -2.325 174.548 176.870 0.004 0.000 1.002 72 L CA -2.674 52.169 54.840 0.006 0.000 0.818 72 L CB 2.087 44.151 42.059 0.008 0.000 1.325 72 L HN 0.441 nan 8.230 nan 0.000 0.418 73 P HA 0.029 nan 4.420 nan 0.000 0.261 73 P C -0.414 176.888 177.300 0.003 0.000 1.203 73 P CA 0.258 63.360 63.100 0.003 0.000 0.767 73 P CB 0.462 32.163 31.700 0.001 0.000 0.785 74 T N 2.237 116.793 114.554 0.003 0.000 3.051 74 T HA 0.263 4.615 4.350 0.003 0.000 0.356 74 T C 1.604 176.306 174.700 0.004 0.000 1.204 74 T CA 0.053 62.156 62.100 0.004 0.000 0.990 74 T CB -0.123 68.747 68.868 0.004 0.000 1.628 74 T HN 0.293 nan 8.240 nan 0.000 0.550 75 A N 1.711 124.533 122.820 0.004 0.000 1.953 75 A HA -0.148 4.174 4.320 0.003 0.000 0.212 75 A C 0.824 178.410 177.584 0.003 0.000 1.250 75 A CA 2.165 54.204 52.037 0.004 0.000 0.726 75 A CB -1.649 17.354 19.000 0.004 0.000 0.837 75 A HN 0.970 nan 8.150 nan 0.000 0.481 76 D N -2.338 118.064 120.400 0.003 0.000 2.411 76 D HA 0.446 5.088 4.640 0.003 0.000 0.225 76 D C 0.957 177.258 176.300 0.002 0.000 1.156 76 D CA 0.335 54.336 54.000 0.002 0.000 0.874 76 D CB 0.582 41.383 40.800 0.002 0.000 1.034 76 D HN 0.817 nan 8.370 nan 0.000 0.502 77 G N 3.920 112.721 108.800 0.001 0.000 4.217 77 G HA2 -0.484 3.478 3.960 0.003 0.000 0.366 77 G HA3 -0.484 3.478 3.960 0.003 0.000 0.366 77 G C 0.500 175.400 174.900 0.001 0.000 1.707 77 G CA 0.508 45.609 45.100 0.001 0.000 1.697 77 G HN 0.755 nan 8.290 nan 0.000 0.855 78 R N 1.366 121.867 120.500 0.001 0.000 2.543 78 R HA 0.201 4.543 4.340 0.003 0.000 0.280 78 R C 0.429 176.730 176.300 0.002 0.000 0.885 78 R CA 1.021 57.122 56.100 0.002 0.000 1.130 78 R CB -0.199 30.102 30.300 0.002 0.000 0.871 78 R HN 0.502 nan 8.270 nan 0.000 0.424 79 T N 1.441 115.996 114.554 0.002 0.000 2.829 79 T HA 0.285 4.637 4.350 0.003 0.000 0.282 79 T C -0.087 174.615 174.700 0.003 0.000 0.990 79 T CA -0.383 61.718 62.100 0.002 0.000 1.028 79 T CB 1.585 70.454 68.868 0.002 0.000 0.951 79 T HN 0.584 nan 8.240 nan 0.000 0.460 80 T N 3.331 117.887 114.554 0.003 0.000 2.841 80 T HA 0.506 4.858 4.350 0.003 0.000 0.276 80 T C -0.434 174.269 174.700 0.004 0.000 1.003 80 T CA -0.866 61.236 62.100 0.003 0.000 0.995 80 T CB 0.883 69.753 68.868 0.003 0.000 1.260 80 T HN 0.662 nan 8.240 nan 0.000 0.581 81 N N 1.223 119.925 118.700 0.004 0.000 2.508 81 N HA 0.476 5.218 4.740 0.003 0.000 0.285 81 N C -1.103 174.410 175.510 0.004 0.000 1.144 81 N CA -0.143 52.909 53.050 0.004 0.000 0.978 81 N CB 1.602 40.091 38.487 0.003 0.000 1.180 81 N HN 0.576 nan 8.380 nan 0.000 0.484 82 T N 0.326 114.883 114.554 0.005 0.000 2.991 82 T HA 0.260 4.612 4.350 0.003 0.000 0.303 82 T C -0.296 174.407 174.700 0.005 0.000 1.015 82 T CA -0.615 61.489 62.100 0.006 0.000 1.007 82 T CB 1.151 70.024 68.868 0.008 0.000 1.034 82 T HN 0.252 nan 8.240 nan 0.000 0.446 83 S N 2.966 118.667 115.700 0.002 0.000 2.549 83 S HA 0.485 4.957 4.470 0.003 0.000 0.283 83 S C 0.899 175.498 174.600 -0.001 0.000 1.320 83 S CA -0.656 57.544 58.200 -0.000 0.000 1.058 83 S CB 0.486 63.684 63.200 -0.003 0.000 0.882 83 S HN 0.885 nan 8.310 nan 0.000 0.498 84 T N 0.203 114.755 114.554 -0.003 0.000 2.927 84 T HA 0.818 5.170 4.350 0.003 0.000 0.286 84 T C -0.441 174.249 174.700 -0.017 0.000 1.040 84 T CA -0.866 61.231 62.100 -0.006 0.000 1.010 84 T CB 1.104 69.972 68.868 0.001 0.000 1.177 84 T HN 0.594 nan 8.240 nan 0.000 0.546 85 I N -0.007 120.544 120.570 -0.030 0.000 2.743 85 I HA 0.500 4.671 4.170 0.003 0.000 0.292 85 I C -1.834 174.248 176.117 -0.058 0.000 1.343 85 I CA -0.577 60.701 61.300 -0.037 0.000 1.038 85 I CB 2.127 40.106 38.000 -0.035 0.000 1.311 85 I HN 1.007 nan 8.210 nan 0.000 0.426 86 E N 7.950 128.120 120.200 -0.051 0.000 2.260 86 E HA 0.525 4.877 4.350 0.003 0.000 0.266 86 E C -1.830 174.745 176.600 -0.042 0.000 0.887 86 E CA -0.605 55.756 56.400 -0.064 0.000 0.777 86 E CB 1.822 31.486 29.700 -0.060 0.000 1.205 86 E HN 0.538 nan 8.360 nan 0.000 0.414 87 I N 4.428 124.974 120.570 -0.040 0.000 2.389 87 I HA 0.294 4.466 4.170 0.003 0.000 0.288 87 I C -0.564 175.557 176.117 0.006 0.000 0.999 87 I CA -1.123 60.169 61.300 -0.013 0.000 1.129 87 I CB 1.857 39.852 38.000 -0.008 0.000 1.288 87 I HN 0.295 nan 8.210 nan 0.000 0.444 88 V N 7.668 127.593 119.914 0.019 0.000 2.364 88 V HA 0.328 4.449 4.120 0.003 0.000 0.272 88 V C 0.129 176.274 176.094 0.084 0.000 1.036 88 V CA -0.393 61.934 62.300 0.045 0.000 0.880 88 V CB 1.286 33.128 31.823 0.031 0.000 0.991 88 V HN 0.475 nan 8.190 nan 0.000 0.460 89 L N 5.262 126.580 121.223 0.158 0.000 2.265 89 L HA 0.743 5.085 4.340 0.003 0.000 0.289 89 L C 0.486 177.560 176.870 0.340 0.000 1.033 89 L CA -0.157 54.812 54.840 0.216 0.000 0.814 89 L CB 1.365 43.581 42.059 0.261 0.000 1.203 89 L HN 0.703 nan 8.230 nan 0.000 0.423 90 A N 4.247 127.192 122.820 0.208 0.000 2.294 90 A HA 0.774 5.096 4.320 0.003 0.000 0.330 90 A C -0.307 177.413 177.584 0.226 0.000 1.133 90 A CA -0.731 51.443 52.037 0.228 0.000 0.836 90 A CB 0.903 19.974 19.000 0.119 0.000 1.190 90 A HN 0.844 nan 8.150 nan 0.000 0.492 91 R N 0.538 121.200 120.500 0.270 0.000 2.404 91 R HA 0.473 4.815 4.340 0.003 0.000 0.291 91 R C -0.546 175.811 176.300 0.095 0.000 1.025 91 R CA -0.545 55.666 56.100 0.185 0.000 0.991 91 R CB 0.966 31.425 30.300 0.265 0.000 1.053 91 R HN 0.608 nan 8.270 nan 0.000 0.479 92 K N 1.118 121.547 120.400 0.047 0.000 2.437 92 K HA 0.063 4.385 4.320 0.003 0.000 0.198 92 K C -0.191 176.430 176.600 0.036 0.000 1.024 92 K CA 0.283 56.590 56.287 0.034 0.000 1.148 92 K CB 0.601 33.108 32.500 0.013 0.000 0.860 92 K HN 0.881 nan 8.250 nan 0.000 0.515 93 T N 0.000 114.585 114.554 0.052 0.000 3.816 93 T HA 0.000 4.352 4.350 0.003 0.000 0.228 93 T CA 0.000 62.130 62.100 0.049 0.000 1.349 93 T CB 0.000 68.893 68.868 0.042 0.000 0.612 93 T HN 0.000 nan 8.240 nan 0.000 0.658