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 3gxx_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHXHRVINHP YYFPFNGKQA EDYLRSKERG DFVIRQSSRG DDHLAITWKL DATA SEQUENCE DKDLFQHVDI QEXEKEXXXX XGKVLVVEGQ RYHDLDQIIV EYLQNKIRLL DATA SEQUENCE N 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.665 174.600 0.109 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.243 63.200 0.072 0.000 0.593 6 R N 1.144 121.423 120.500 -0.368 0.000 2.276 6 R HA 0.229 4.571 4.340 0.003 0.000 0.196 6 R C 0.409 176.642 176.300 -0.111 0.000 0.961 6 R CA 1.238 57.140 56.100 -0.329 0.000 1.024 6 R CB 0.085 30.277 30.300 -0.180 0.000 0.940 6 R HN 0.177 nan 8.270 nan 0.000 0.480 7 V N 1.083 120.941 119.914 -0.094 0.000 2.374 7 V HA -0.096 4.025 4.120 0.003 0.000 0.241 7 V C 2.272 178.187 176.094 -0.297 0.000 1.034 7 V CA 0.875 63.102 62.300 -0.122 0.000 1.037 7 V CB -0.110 31.660 31.823 -0.088 0.000 0.682 7 V HN 0.197 nan 8.190 nan 0.000 0.463 8 I N 1.070 121.412 120.570 -0.380 0.000 2.315 8 I HA -0.164 4.008 4.170 0.003 0.000 0.248 8 I C 1.859 177.804 176.117 -0.287 0.000 1.117 8 I CA 1.591 62.517 61.300 -0.624 0.000 1.404 8 I CB -1.665 36.138 38.000 -0.328 0.000 1.071 8 I HN 0.436 nan 8.210 nan 0.000 0.419 9 N N -0.850 117.764 118.700 -0.142 0.000 2.461 9 N HA -0.098 4.643 4.740 0.003 0.000 0.188 9 N C 0.567 176.053 175.510 -0.039 0.000 1.134 9 N CA -0.084 52.920 53.050 -0.077 0.000 0.878 9 N CB -0.232 38.205 38.487 -0.084 0.000 0.972 9 N HN 0.345 nan 8.380 nan 0.000 0.456 10 H N 1.298 120.325 119.070 -0.073 0.000 2.928 10 H HA 0.036 4.594 4.556 0.003 0.000 0.338 10 H C -1.449 173.886 175.328 0.010 0.000 1.047 10 H CA -1.217 54.828 56.048 -0.006 0.000 1.435 10 H CB 0.965 30.767 29.762 0.066 0.000 1.428 10 H HN -0.053 nan 8.280 nan 0.000 0.590 11 P HA -0.234 nan 4.420 nan 0.000 0.217 11 P C 0.554 177.838 177.300 -0.028 0.000 1.151 11 P CA 1.594 64.571 63.100 -0.205 0.000 0.849 11 P CB -0.025 31.528 31.700 -0.245 0.000 0.787 12 Y N -3.352 117.152 120.300 0.341 0.000 2.578 12 Y HA 0.009 4.560 4.550 0.002 0.000 0.297 12 Y C 0.889 177.012 175.900 0.372 0.000 1.176 12 Y CA 0.118 58.437 58.100 0.364 0.000 1.315 12 Y CB -0.626 38.012 38.460 0.296 0.000 1.031 12 Y HN -0.043 nan 8.280 nan 0.000 0.524 13 Y N 0.688 121.142 120.300 0.257 0.000 2.367 13 Y HA 0.361 4.913 4.550 0.003 0.000 0.342 13 Y C -1.174 174.697 175.900 -0.048 0.000 0.979 13 Y CA -1.311 56.875 58.100 0.143 0.000 1.161 13 Y CB -0.159 38.346 38.460 0.076 0.000 1.155 13 Y HN -0.132 nan 8.280 nan 0.000 0.503 14 F N 8.136 127.616 119.950 -0.784 0.000 2.436 14 F HA 0.386 4.914 4.527 0.002 0.000 0.340 14 F C -1.807 173.327 175.800 -1.110 0.000 1.113 14 F CA -2.586 54.802 58.000 -1.020 0.000 1.022 14 F CB 1.716 39.756 39.000 -1.600 0.000 1.128 14 F HN 0.465 nan 8.300 nan 0.000 0.466 15 P HA 0.087 nan 4.420 nan 0.000 0.220 15 P C -0.896 176.370 177.300 -0.056 0.000 1.806 15 P CA 0.207 63.153 63.100 -0.257 0.000 0.976 15 P CB -0.386 31.317 31.700 0.005 0.000 1.952 16 F N 2.101 121.988 119.950 -0.105 0.000 2.470 16 F HA 0.305 4.833 4.527 0.002 0.000 0.329 16 F C 1.265 177.037 175.800 -0.048 0.000 1.072 16 F CA -1.540 56.423 58.000 -0.061 0.000 0.989 16 F CB 0.903 39.849 39.000 -0.091 0.000 1.193 16 F HN 0.067 nan 8.300 nan 0.000 0.481 17 N N -0.134 118.669 118.700 0.172 0.000 2.418 17 N HA 0.298 5.040 4.740 0.003 0.000 0.283 17 N C 1.019 176.551 175.510 0.037 0.000 1.267 17 N CA -0.055 53.041 53.050 0.076 0.000 0.975 17 N CB -0.149 38.355 38.487 0.029 0.000 1.167 17 N HN 0.576 nan 8.380 nan 0.000 0.581 18 G N -0.624 108.173 108.800 -0.004 0.000 2.402 18 G HA2 -0.301 3.661 3.960 0.003 0.000 0.216 18 G HA3 -0.301 3.661 3.960 0.003 0.000 0.216 18 G C 1.219 176.095 174.900 -0.040 0.000 1.162 18 G CA 0.787 45.885 45.100 -0.004 0.000 0.777 18 G HN 0.708 nan 8.290 nan 0.000 0.539 19 K N 0.296 120.633 120.400 -0.105 0.000 2.032 19 K HA -0.177 4.145 4.320 0.003 0.000 0.209 19 K C 2.570 179.036 176.600 -0.223 0.000 1.048 19 K CA 1.782 57.984 56.287 -0.143 0.000 0.927 19 K CB -0.253 32.180 32.500 -0.111 0.000 0.712 19 K HN 0.396 nan 8.250 nan 0.000 0.441 20 Q N -0.369 119.275 119.800 -0.259 0.000 2.224 20 Q HA -0.052 4.290 4.340 0.003 0.000 0.203 20 Q C 2.029 177.565 176.000 -0.773 0.000 0.970 20 Q CA 1.173 56.685 55.803 -0.485 0.000 0.865 20 Q CB -0.045 28.385 28.738 -0.514 0.000 0.922 20 Q HN 0.417 nan 8.270 nan 0.000 0.445 21 A N 1.335 123.860 122.820 -0.491 0.000 1.930 21 A HA -0.216 4.106 4.320 0.003 0.000 0.217 21 A C 1.816 179.236 177.584 -0.273 0.000 1.175 21 A CA 1.265 53.133 52.037 -0.282 0.000 0.627 21 A CB -0.301 18.734 19.000 0.057 0.000 0.815 21 A HN 0.309 nan 8.150 nan 0.000 0.443 22 E N 0.070 120.018 120.200 -0.420 0.000 2.049 22 E HA -0.235 4.116 4.350 0.003 0.000 0.198 22 E C 1.565 177.817 176.600 -0.581 0.000 1.007 22 E CA 1.391 57.258 56.400 -0.887 0.000 0.809 22 E CB -0.281 28.856 29.700 -0.937 0.000 0.749 22 E HN 0.521 nan 8.360 nan 0.000 0.450 23 D N -0.016 120.156 120.400 -0.381 0.000 2.116 23 D HA -0.196 4.446 4.640 0.003 0.000 0.193 23 D C 1.786 177.990 176.300 -0.161 0.000 0.998 23 D CA 1.101 54.960 54.000 -0.235 0.000 0.836 23 D CB -0.437 40.236 40.800 -0.211 0.000 0.951 23 D HN 0.271 nan 8.370 nan 0.000 0.449 24 Y N 1.056 121.156 120.300 -0.333 0.000 2.293 24 Y HA -0.076 4.476 4.550 0.004 0.000 0.291 24 Y C 2.007 177.840 175.900 -0.111 0.000 1.137 24 Y CA 1.086 59.064 58.100 -0.204 0.000 1.202 24 Y CB -0.293 38.038 38.460 -0.215 0.000 0.990 24 Y HN -0.085 nan 8.280 nan 0.000 0.537 25 L N -0.046 121.087 121.223 -0.151 0.000 2.395 25 L HA -0.068 4.274 4.340 0.003 0.000 0.218 25 L C 2.457 179.325 176.870 -0.004 0.000 1.130 25 L CA 0.647 55.424 54.840 -0.105 0.000 0.826 25 L CB -0.393 41.766 42.059 0.167 0.000 0.941 25 L HN 0.137 nan 8.230 nan 0.000 0.451 26 R N 0.047 120.548 120.500 0.002 0.000 2.105 26 R HA -0.161 4.181 4.340 0.003 0.000 0.239 26 R C 2.326 178.614 176.300 -0.020 0.000 1.135 26 R CA 1.812 57.950 56.100 0.063 0.000 0.967 26 R CB -0.270 30.053 30.300 0.039 0.000 0.861 26 R HN 0.424 nan 8.270 nan 0.000 0.442 27 S N -0.142 115.493 115.700 -0.108 0.000 2.575 27 S HA 0.116 4.588 4.470 0.003 0.000 0.215 27 S C 0.453 174.972 174.600 -0.134 0.000 0.966 27 S CA -0.175 57.960 58.200 -0.108 0.000 0.911 27 S CB 0.252 63.385 63.200 -0.112 0.000 0.780 27 S HN -0.027 nan 8.310 nan 0.000 0.514 28 K N 1.484 121.783 120.400 -0.167 0.000 2.520 28 K HA 0.515 4.837 4.320 0.003 0.000 0.256 28 K C 0.087 176.669 176.600 -0.030 0.000 1.033 28 K CA -0.411 55.800 56.287 -0.126 0.000 1.007 28 K CB 0.424 32.813 32.500 -0.186 0.000 1.330 28 K HN 0.340 nan 8.250 nan 0.000 0.507 29 E N 0.681 120.886 120.200 0.009 0.000 2.259 29 E HA 0.289 4.641 4.350 0.003 0.000 0.257 29 E C -0.470 176.175 176.600 0.075 0.000 0.998 29 E CA -0.924 55.497 56.400 0.035 0.000 0.866 29 E CB 1.153 30.877 29.700 0.039 0.000 1.220 29 E HN 0.182 nan 8.360 nan 0.000 0.415 30 R N 0.088 120.626 120.500 0.063 0.000 2.537 30 R HA 0.012 4.353 4.340 0.003 0.000 0.281 30 R C 0.818 177.212 176.300 0.156 0.000 0.988 30 R CA 1.539 57.692 56.100 0.089 0.000 1.077 30 R CB -0.096 30.237 30.300 0.055 0.000 0.932 30 R HN 0.881 nan 8.270 nan 0.000 0.409 31 G N 2.575 111.525 108.800 0.249 0.000 2.225 31 G HA2 -0.256 3.706 3.960 0.003 0.000 0.254 31 G HA3 -0.256 3.706 3.960 0.003 0.000 0.254 31 G C -0.017 175.133 174.900 0.416 0.000 0.988 31 G CA 0.176 45.467 45.100 0.317 0.000 0.625 31 G HN 0.634 nan 8.290 nan 0.000 0.527 32 D N 0.404 121.020 120.400 0.359 0.000 2.378 32 D HA 0.559 5.201 4.640 0.003 0.000 0.238 32 D C 0.557 177.185 176.300 0.546 0.000 1.180 32 D CA 1.296 55.525 54.000 0.381 0.000 0.895 32 D CB 0.503 41.416 40.800 0.189 0.000 1.192 32 D HN 0.668 nan 8.370 nan 0.000 0.438 33 F N -1.899 118.248 119.950 0.330 0.000 2.773 33 F HA 0.571 5.100 4.527 0.003 0.000 0.314 33 F C -1.404 174.586 175.800 0.317 0.000 1.160 33 F CA -1.176 57.014 58.000 0.317 0.000 0.920 33 F CB 0.891 40.027 39.000 0.226 0.000 1.323 33 F HN 0.162 nan 8.300 nan 0.000 0.457 34 V N -0.019 120.062 119.914 0.279 0.000 3.007 34 V HA 0.703 4.824 4.120 0.003 0.000 0.311 34 V C -1.020 175.217 176.094 0.237 0.000 1.120 34 V CA -0.997 61.382 62.300 0.132 0.000 0.980 34 V CB 1.807 33.535 31.823 -0.157 0.000 1.033 34 V HN 0.832 nan 8.190 nan 0.000 0.429 35 I N 3.143 123.846 120.570 0.222 0.000 2.396 35 I HA 0.757 4.928 4.170 0.003 0.000 0.292 35 I C 0.318 176.398 176.117 -0.061 0.000 0.999 35 I CA 0.071 61.451 61.300 0.134 0.000 1.310 35 I CB 1.082 39.214 38.000 0.220 0.000 1.404 35 I HN 1.108 nan 8.210 nan 0.000 0.496 36 R N 4.519 124.964 120.500 -0.092 0.000 2.870 36 R HA 0.643 4.984 4.340 0.003 0.000 0.262 36 R C -1.079 175.167 176.300 -0.091 0.000 1.112 36 R CA -1.027 54.924 56.100 -0.247 0.000 0.976 36 R CB 0.785 31.089 30.300 0.006 0.000 1.261 36 R HN 0.580 nan 8.270 nan 0.000 0.453 37 Q N 0.337 120.121 119.800 -0.027 0.000 2.226 37 Q HA 0.647 4.989 4.340 0.003 0.000 0.256 37 Q C -1.001 175.065 176.000 0.110 0.000 0.962 37 Q CA -0.938 54.940 55.803 0.125 0.000 0.887 37 Q CB 2.048 30.898 28.738 0.185 0.000 1.282 37 Q HN 0.520 nan 8.270 nan 0.000 0.449 38 S N 0.621 116.398 115.700 0.128 0.000 2.594 38 S HA 0.351 4.823 4.470 0.003 0.000 0.296 38 S C -0.551 174.113 174.600 0.105 0.000 1.124 38 S CA -0.498 57.758 58.200 0.093 0.000 1.011 38 S CB 1.363 64.608 63.200 0.075 0.000 1.016 38 S HN 0.684 nan 8.310 nan 0.000 0.485 39 S N 4.301 120.045 115.700 0.074 0.000 2.561 39 S HA 0.433 4.904 4.470 0.003 0.000 0.245 39 S C 0.264 174.894 174.600 0.049 0.000 1.001 39 S CA -0.757 57.484 58.200 0.068 0.000 1.002 39 S CB -0.093 63.142 63.200 0.058 0.000 0.805 39 S HN 0.624 nan 8.310 nan 0.000 0.458 40 R N 0.855 121.382 120.500 0.045 0.000 2.832 40 R HA 0.707 5.048 4.340 0.003 0.000 0.271 40 R C 0.964 177.289 176.300 0.041 0.000 0.996 40 R CA -0.012 56.108 56.100 0.033 0.000 0.977 40 R CB 0.924 31.233 30.300 0.016 0.000 1.168 40 R HN 0.367 nan 8.270 nan 0.000 0.482 41 G N 1.681 110.501 108.800 0.034 0.000 2.578 41 G HA2 -0.331 3.631 3.960 0.003 0.000 0.275 41 G HA3 -0.331 3.631 3.960 0.003 0.000 0.275 41 G C -0.079 174.851 174.900 0.049 0.000 1.271 41 G CA 0.555 45.677 45.100 0.037 0.000 0.941 41 G HN 0.625 nan 8.290 nan 0.000 0.564 42 D N 1.294 121.726 120.400 0.052 0.000 2.360 42 D HA 0.205 4.846 4.640 0.003 0.000 0.210 42 D C 0.165 176.518 176.300 0.088 0.000 1.047 42 D CA 0.558 54.596 54.000 0.062 0.000 0.854 42 D CB 0.176 41.006 40.800 0.050 0.000 0.936 42 D HN 0.412 nan 8.370 nan 0.000 0.514 43 D N 0.121 120.571 120.400 0.083 0.000 2.278 43 D HA 0.067 4.709 4.640 0.003 0.000 0.245 43 D C 1.066 177.429 176.300 0.104 0.000 1.052 43 D CA -0.365 53.684 54.000 0.083 0.000 0.834 43 D CB 1.212 42.030 40.800 0.031 0.000 1.194 43 D HN 0.279 nan 8.370 nan 0.000 0.481 44 H N 0.952 120.062 119.070 0.066 0.000 2.551 44 H HA 0.251 4.809 4.556 0.003 0.000 0.271 44 H C -0.246 175.155 175.328 0.122 0.000 0.984 44 H CA -0.138 55.961 56.048 0.085 0.000 1.164 44 H CB 0.726 30.536 29.762 0.079 0.000 1.437 44 H HN 0.217 nan 8.280 nan 0.000 0.550 45 L N 1.215 122.268 121.223 -0.283 0.000 2.342 45 L HA 0.729 5.070 4.340 0.003 0.000 0.271 45 L C -0.323 176.533 176.870 -0.024 0.000 1.008 45 L CA -0.917 53.835 54.840 -0.146 0.000 0.818 45 L CB 2.086 43.995 42.059 -0.250 0.000 1.296 45 L HN 0.257 nan 8.230 nan 0.000 0.427 46 A N 2.754 125.596 122.820 0.037 0.000 2.606 46 A HA 0.804 5.126 4.320 0.003 0.000 0.293 46 A C -1.247 176.377 177.584 0.067 0.000 1.082 46 A CA -0.525 51.548 52.037 0.059 0.000 0.685 46 A CB 1.437 20.498 19.000 0.103 0.000 1.284 46 A HN 0.573 nan 8.150 nan 0.000 0.408 47 I N 0.970 121.579 120.570 0.066 0.000 2.392 47 I HA 0.523 4.695 4.170 0.003 0.000 0.295 47 I C -0.228 176.017 176.117 0.213 0.000 0.985 47 I CA -0.250 61.097 61.300 0.079 0.000 1.221 47 I CB 2.057 39.978 38.000 -0.133 0.000 1.366 47 I HN 0.524 nan 8.210 nan 0.000 0.467 48 T N 5.544 120.243 114.554 0.241 0.000 2.841 48 T HA 0.550 4.902 4.350 0.003 0.000 0.285 48 T C -1.150 173.769 174.700 0.365 0.000 0.991 48 T CA -0.533 61.642 62.100 0.124 0.000 0.966 48 T CB 0.968 69.843 68.868 0.012 0.000 0.962 48 T HN 0.618 nan 8.240 nan 0.000 0.438 49 W N 1.484 122.837 121.300 0.089 0.000 3.083 49 W HA 0.627 5.289 4.660 0.002 0.000 0.333 49 W C -1.252 175.397 176.519 0.217 0.000 1.217 49 W CA -1.477 56.002 57.345 0.224 0.000 1.170 49 W CB 1.208 30.831 29.460 0.271 0.000 1.437 49 W HN 0.513 nan 8.180 nan 0.000 0.557 50 K N 1.720 122.369 120.400 0.414 0.000 2.262 50 K HA 0.292 4.614 4.320 0.003 0.000 0.282 50 K C 0.027 176.651 176.600 0.041 0.000 1.066 50 K CA -0.462 55.918 56.287 0.155 0.000 0.901 50 K CB 1.218 33.830 32.500 0.187 0.000 1.089 50 K HN 0.406 nan 8.250 nan 0.000 0.476 51 L N 3.033 124.115 121.223 -0.235 0.000 2.202 51 L HA 0.242 4.584 4.340 0.003 0.000 0.205 51 L C 0.214 176.992 176.870 -0.154 0.000 1.083 51 L CA 1.456 56.173 54.840 -0.204 0.000 0.790 51 L CB -0.012 41.824 42.059 -0.372 0.000 0.942 51 L HN 0.812 nan 8.230 nan 0.000 0.452 52 D N -2.331 117.910 120.400 -0.265 0.000 2.738 52 D HA 0.092 4.733 4.640 0.003 0.000 0.308 52 D C -1.211 174.912 176.300 -0.294 0.000 1.311 52 D CA -0.633 53.245 54.000 -0.202 0.000 0.799 52 D CB 1.406 42.110 40.800 -0.159 0.000 1.332 52 D HN -0.189 nan 8.370 nan 0.000 0.441 53 K N 0.990 121.275 120.400 -0.191 0.000 2.473 53 K HA -0.033 4.289 4.320 0.003 0.000 0.277 53 K C -0.075 176.376 176.600 -0.249 0.000 1.052 53 K CA 0.803 56.984 56.287 -0.177 0.000 1.114 53 K CB 0.025 32.470 32.500 -0.092 0.000 0.869 53 K HN 0.443 nan 8.250 nan 0.000 0.481 54 D N 1.792 122.015 120.400 -0.295 0.000 3.012 54 D HA -0.218 4.424 4.640 0.003 0.000 0.222 54 D C -1.452 174.587 176.300 -0.434 0.000 1.167 54 D CA 1.233 55.110 54.000 -0.204 0.000 0.854 54 D CB -0.762 40.019 40.800 -0.033 0.000 1.107 54 D HN 0.405 nan 8.370 nan 0.000 0.421 55 L N 0.309 120.968 121.223 -0.939 0.000 2.410 55 L HA 0.693 5.035 4.340 0.003 0.000 0.270 55 L C -1.217 175.016 176.870 -1.061 0.000 0.983 55 L CA -0.564 53.855 54.840 -0.702 0.000 0.822 55 L CB 1.273 43.109 42.059 -0.372 0.000 1.285 55 L HN -0.082 nan 8.230 nan 0.000 0.409 56 F N 2.177 122.014 119.950 -0.188 0.000 2.599 56 F HA 0.624 5.153 4.527 0.003 0.000 0.311 56 F C -0.298 175.228 175.800 -0.456 0.000 1.076 56 F CA -0.712 57.094 58.000 -0.323 0.000 0.937 56 F CB 1.971 40.815 39.000 -0.261 0.000 1.282 56 F HN 0.275 nan 8.300 nan 0.000 0.460 57 Q N 1.667 121.105 119.800 -0.604 0.000 2.345 57 Q HA 0.423 4.765 4.340 0.003 0.000 0.268 57 Q C -1.307 174.346 176.000 -0.578 0.000 1.054 57 Q CA -0.629 54.788 55.803 -0.643 0.000 0.835 57 Q CB 2.564 30.598 28.738 -1.173 0.000 1.339 57 Q HN 0.690 nan 8.270 nan 0.000 0.447 58 H N 0.518 119.543 119.070 -0.075 0.000 2.689 58 H HA 0.538 5.096 4.556 0.003 0.000 0.346 58 H C -0.891 174.492 175.328 0.091 0.000 1.037 58 H CA -0.453 55.617 56.048 0.036 0.000 1.234 58 H CB 1.875 31.650 29.762 0.022 0.000 1.572 58 H HN 0.221 nan 8.280 nan 0.000 0.524 59 V N 2.554 122.616 119.914 0.248 0.000 2.789 59 V HA 0.123 4.245 4.120 0.003 0.000 0.311 59 V C -0.130 176.042 176.094 0.131 0.000 1.073 59 V CA -1.095 61.321 62.300 0.194 0.000 0.921 59 V CB 2.437 34.402 31.823 0.236 0.000 1.009 59 V HN 0.663 nan 8.190 nan 0.000 0.426 60 D N 3.054 123.514 120.400 0.100 0.000 2.382 60 D HA 0.447 5.089 4.640 0.003 0.000 0.245 60 D C -0.281 176.046 176.300 0.045 0.000 1.120 60 D CA 0.290 54.329 54.000 0.064 0.000 0.890 60 D CB 1.505 42.338 40.800 0.056 0.000 1.201 60 D HN 0.386 nan 8.370 nan 0.000 0.433 61 I N 1.997 122.574 120.570 0.011 0.000 2.355 61 I HA 0.132 4.304 4.170 0.003 0.000 0.288 61 I C 0.345 176.456 176.117 -0.010 0.000 0.999 61 I CA -0.677 60.620 61.300 -0.004 0.000 1.163 61 I CB 1.027 39.000 38.000 -0.046 0.000 1.316 61 I HN -0.017 nan 8.210 nan 0.000 0.454 62 Q N 5.642 125.455 119.800 0.021 0.000 2.235 62 Q HA 0.415 4.757 4.340 0.003 0.000 0.250 62 Q C -0.657 175.361 176.000 0.031 0.000 0.909 62 Q CA -0.492 55.328 55.803 0.027 0.000 0.910 62 Q CB 2.028 30.789 28.738 0.038 0.000 1.223 62 Q HN 0.558 nan 8.270 nan 0.000 0.432 66 K N 0.502 120.915 120.400 0.022 0.000 3.472 66 K HA -0.209 4.113 4.320 0.003 0.000 0.315 66 K C 0.206 176.818 176.600 0.020 0.000 1.320 66 K CA 1.860 58.159 56.287 0.020 0.000 0.962 66 K CB -1.030 31.484 32.500 0.023 0.000 1.251 66 K HN 0.339 nan 8.250 nan 0.000 0.443 74 K N -0.868 119.568 120.400 0.059 0.000 2.426 74 K HA 0.687 5.009 4.320 0.003 0.000 0.251 74 K C -1.335 175.320 176.600 0.092 0.000 0.941 74 K CA -0.866 55.458 56.287 0.062 0.000 0.808 74 K CB 3.155 35.682 32.500 0.045 0.000 1.265 74 K HN 0.498 nan 8.250 nan 0.000 0.432 75 V N 3.882 123.841 119.914 0.075 0.000 2.667 75 V HA 0.501 4.623 4.120 0.003 0.000 0.308 75 V C -1.131 175.001 176.094 0.063 0.000 1.048 75 V CA -0.860 61.480 62.300 0.068 0.000 0.928 75 V CB 1.267 33.110 31.823 0.033 0.000 1.004 75 V HN 0.584 nan 8.190 nan 0.000 0.444 76 L N 6.468 127.740 121.223 0.082 0.000 2.282 76 L HA 0.613 4.955 4.340 0.003 0.000 0.288 76 L C -0.838 176.118 176.870 0.144 0.000 1.033 76 L CA -0.717 54.184 54.840 0.101 0.000 0.807 76 L CB 1.797 43.915 42.059 0.100 0.000 1.209 76 L HN 0.406 nan 8.230 nan 0.000 0.423 77 V N 4.253 124.231 119.914 0.106 0.000 2.409 77 V HA 0.447 4.569 4.120 0.003 0.000 0.291 77 V C -0.210 175.961 176.094 0.127 0.000 1.020 77 V CA -0.646 61.715 62.300 0.101 0.000 0.848 77 V CB 2.043 33.892 31.823 0.044 0.000 0.990 77 V HN 0.434 nan 8.190 nan 0.000 0.430 78 V N 3.840 123.867 119.914 0.190 0.000 2.409 78 V HA 0.517 4.639 4.120 0.003 0.000 0.290 78 V C 0.044 176.228 176.094 0.150 0.000 1.017 78 V CA -0.681 61.727 62.300 0.180 0.000 0.841 78 V CB 1.269 33.231 31.823 0.233 0.000 1.003 78 V HN 0.936 nan 8.190 nan 0.000 0.426 79 E N 3.085 123.351 120.200 0.110 0.000 2.252 79 E HA -0.228 4.124 4.350 0.003 0.000 0.218 79 E C 1.086 177.718 176.600 0.053 0.000 1.253 79 E CA 1.024 57.476 56.400 0.086 0.000 0.705 79 E CB -1.199 28.566 29.700 0.108 0.000 1.172 79 E HN 1.725 nan 8.360 nan 0.000 0.369 80 G N 0.770 109.591 108.800 0.035 0.000 2.350 80 G HA2 -0.233 3.729 3.960 0.003 0.000 0.298 80 G HA3 -0.233 3.729 3.960 0.003 0.000 0.298 80 G C -0.061 174.823 174.900 -0.026 0.000 1.037 80 G CA 1.152 46.255 45.100 0.004 0.000 1.074 80 G HN 0.486 nan 8.290 nan 0.000 0.511 81 Q N -1.029 118.747 119.800 -0.040 0.000 2.295 81 Q HA 0.640 4.981 4.340 0.003 0.000 0.268 81 Q C -0.325 175.509 176.000 -0.277 0.000 1.010 81 Q CA -0.725 54.983 55.803 -0.158 0.000 0.856 81 Q CB 1.211 29.870 28.738 -0.132 0.000 1.349 81 Q HN 0.451 nan 8.270 nan 0.000 0.412 82 R N 2.423 122.663 120.500 -0.433 0.000 2.532 82 R HA 0.681 5.023 4.340 0.003 0.000 0.295 82 R C -1.142 174.783 176.300 -0.624 0.000 0.968 82 R CA -0.532 55.352 56.100 -0.359 0.000 0.916 82 R CB 1.386 31.554 30.300 -0.220 0.000 1.124 82 R HN 0.598 nan 8.270 nan 0.000 0.463 83 Y N -0.654 119.549 120.300 -0.161 0.000 2.562 83 Y HA 0.223 4.775 4.550 0.003 0.000 0.345 83 Y C 0.580 176.355 175.900 -0.207 0.000 1.045 83 Y CA -0.802 57.185 58.100 -0.189 0.000 1.028 83 Y CB 1.813 40.222 38.460 -0.086 0.000 1.297 83 Y HN 0.651 nan 8.280 nan 0.000 0.463 84 H N -1.175 117.989 119.070 0.157 0.000 2.525 84 H HA 0.156 4.714 4.556 0.003 0.000 0.275 84 H C -0.437 174.941 175.328 0.083 0.000 0.984 84 H CA 0.790 56.894 56.048 0.094 0.000 1.264 84 H CB 0.637 30.439 29.762 0.067 0.000 1.432 84 H HN 0.418 nan 8.280 nan 0.000 0.549 85 D N -0.848 119.667 120.400 0.193 0.000 2.596 85 D HA 0.057 4.699 4.640 0.003 0.000 0.234 85 D C 0.446 176.740 176.300 -0.010 0.000 1.181 85 D CA -0.554 53.505 54.000 0.100 0.000 0.856 85 D CB 2.733 43.604 40.800 0.118 0.000 1.498 85 D HN -0.086 nan 8.370 nan 0.000 0.446 86 L N 1.641 122.809 121.223 -0.092 0.000 2.056 86 L HA -0.110 4.232 4.340 0.003 0.000 0.207 86 L C 1.584 178.323 176.870 -0.218 0.000 1.078 86 L CA 1.778 56.470 54.840 -0.248 0.000 0.749 86 L CB -0.636 41.151 42.059 -0.454 0.000 0.901 86 L HN 0.423 nan 8.230 nan 0.000 0.433 87 D N -0.570 119.793 120.400 -0.061 0.000 2.154 87 D HA -0.269 4.373 4.640 0.003 0.000 0.190 87 D C 2.161 178.470 176.300 0.014 0.000 1.003 87 D CA 1.495 55.530 54.000 0.057 0.000 0.849 87 D CB -0.153 40.723 40.800 0.127 0.000 0.942 87 D HN 0.496 nan 8.370 nan 0.000 0.446 88 Q N -0.230 119.585 119.800 0.025 0.000 2.170 88 Q HA -0.087 4.254 4.340 0.003 0.000 0.203 88 Q C 2.500 178.433 176.000 -0.112 0.000 0.976 88 Q CA 0.684 56.523 55.803 0.060 0.000 0.858 88 Q CB -0.008 28.876 28.738 0.243 0.000 0.907 88 Q HN 0.403 nan 8.270 nan 0.000 0.433 89 I N 0.373 120.709 120.570 -0.391 0.000 2.202 89 I HA -0.242 3.930 4.170 0.003 0.000 0.242 89 I C 1.969 177.912 176.117 -0.290 0.000 1.091 89 I CA 0.658 61.597 61.300 -0.602 0.000 1.368 89 I CB -0.223 37.340 38.000 -0.728 0.000 1.058 89 I HN 0.193 nan 8.210 nan 0.000 0.410 90 I N 0.403 120.851 120.570 -0.203 0.000 2.208 90 I HA -0.218 3.954 4.170 0.003 0.000 0.245 90 I C 2.658 178.744 176.117 -0.052 0.000 1.097 90 I CA 1.379 62.618 61.300 -0.101 0.000 1.363 90 I CB -1.268 36.728 38.000 -0.007 0.000 1.051 90 I HN 0.040 nan 8.210 nan 0.000 0.413 91 V N 0.762 120.659 119.914 -0.028 0.000 2.332 91 V HA -0.272 3.849 4.120 0.003 0.000 0.248 91 V C 2.549 178.609 176.094 -0.055 0.000 1.055 91 V CA 1.802 64.099 62.300 -0.005 0.000 1.038 91 V CB -0.524 31.314 31.823 0.024 0.000 0.651 91 V HN 0.448 nan 8.190 nan 0.000 0.450 92 E N -1.109 119.040 120.200 -0.087 0.000 2.072 92 E HA -0.179 4.173 4.350 0.003 0.000 0.190 92 E C 2.066 178.441 176.600 -0.375 0.000 0.982 92 E CA 1.254 57.555 56.400 -0.166 0.000 0.803 92 E CB -0.144 29.495 29.700 -0.103 0.000 0.755 92 E HN 0.711 nan 8.360 nan 0.000 0.453 93 Y N 0.490 120.451 120.300 -0.566 0.000 2.571 93 Y HA -0.033 4.518 4.550 0.003 0.000 0.294 93 Y C 1.998 177.566 175.900 -0.553 0.000 1.141 93 Y CA 0.503 58.081 58.100 -0.869 0.000 1.308 93 Y CB 0.036 37.465 38.460 -1.718 0.000 1.002 93 Y HN 0.010 nan 8.280 nan 0.000 0.551 94 L N -1.094 120.046 121.223 -0.137 0.000 2.168 94 L HA -0.131 4.210 4.340 0.003 0.000 0.203 94 L C 2.202 179.059 176.870 -0.022 0.000 1.078 94 L CA 0.746 55.619 54.840 0.055 0.000 0.780 94 L CB -0.354 41.781 42.059 0.126 0.000 0.939 94 L HN 0.168 nan 8.230 nan 0.000 0.451 95 Q N -0.086 119.667 119.800 -0.079 0.000 2.096 95 Q HA -0.255 4.087 4.340 0.003 0.000 0.204 95 Q C 1.794 177.714 176.000 -0.133 0.000 0.982 95 Q CA 1.764 57.515 55.803 -0.087 0.000 0.850 95 Q CB -0.348 28.334 28.738 -0.094 0.000 0.901 95 Q HN 0.413 nan 8.270 nan 0.000 0.422 96 N N 1.610 120.162 118.700 -0.246 0.000 2.011 96 N HA -0.257 4.484 4.740 0.003 0.000 0.199 96 N C 1.579 176.999 175.510 -0.149 0.000 1.047 96 N CA 2.139 55.013 53.050 -0.293 0.000 0.863 96 N CB -0.234 37.897 38.487 -0.594 0.000 1.056 96 N HN 0.193 nan 8.380 nan 0.000 0.427 97 K N 0.065 120.409 120.400 -0.093 0.000 2.044 97 K HA -0.127 4.195 4.320 0.003 0.000 0.210 97 K C 2.099 178.712 176.600 0.023 0.000 1.049 97 K CA 1.752 58.052 56.287 0.022 0.000 0.927 97 K CB -0.381 32.192 32.500 0.121 0.000 0.713 97 K HN 0.321 nan 8.250 nan 0.000 0.443 98 I N 0.464 121.041 120.570 0.012 0.000 2.493 98 I HA -0.185 3.986 4.170 0.003 0.000 0.254 98 I C 2.482 178.597 176.117 -0.003 0.000 1.160 98 I CA 0.897 62.206 61.300 0.014 0.000 1.445 98 I CB -0.094 37.915 38.000 0.014 0.000 1.086 98 I HN 0.161 nan 8.210 nan 0.000 0.433 99 R N 0.350 120.835 120.500 -0.025 0.000 2.153 99 R HA 0.078 4.420 4.340 0.003 0.000 0.218 99 R C 1.551 177.842 176.300 -0.015 0.000 1.072 99 R CA 0.640 56.723 56.100 -0.029 0.000 0.990 99 R CB 0.000 30.266 30.300 -0.056 0.000 0.889 99 R HN 0.271 nan 8.270 nan 0.000 0.452 100 L N 1.465 122.685 121.223 -0.006 0.000 2.747 100 L HA 0.121 4.463 4.340 0.003 0.000 0.248 100 L C -0.235 176.644 176.870 0.015 0.000 1.191 100 L CA 0.085 54.932 54.840 0.011 0.000 1.003 100 L CB 0.004 42.082 42.059 0.031 0.000 1.235 100 L HN 0.157 nan 8.230 nan 0.000 0.426 101 L N -1.858 119.371 121.223 0.010 0.000 2.487 101 L HA 0.365 4.706 4.340 0.003 0.000 0.261 101 L C -0.205 176.669 176.870 0.008 0.000 1.223 101 L CA -0.631 54.216 54.840 0.012 0.000 0.883 101 L CB 0.271 42.342 42.059 0.019 0.000 1.065 101 L HN -0.025 nan 8.230 nan 0.000 0.488 102 N N 0.000 118.703 118.700 0.004 0.000 1.763 102 N HA 0.000 4.742 4.740 0.003 0.000 0.220 102 N CA 0.000 53.053 53.050 0.004 0.000 0.885 102 N CB 0.000 38.488 38.487 0.001 0.000 1.341 102 N HN 0.000 nan 8.380 nan 0.000 0.667