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 1nbw_1_D DATA FIRST_RESID 5 DATA SEQUENCE PPGVRLFYDP RGHHAGAINE LcWGLEEQGV PcQTITYDGG GDAAALGALA DATA SEQUENCE ARSSPLRVGI GLSASGEIAL THAQLPADAP LATGHVTDSD DQLRTLGANA DATA SEQUENCE GQLVKVLPLS ERN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.308 177.300 0.013 0.000 1.155 5 P CA 0.000 63.107 63.100 0.012 0.000 0.800 5 P CB 0.000 31.708 31.700 0.013 0.000 0.726 6 P HA 0.459 nan 4.420 nan 0.000 0.265 6 P C 0.294 177.600 177.300 0.010 0.000 1.187 6 P CA 0.762 63.867 63.100 0.008 0.000 0.766 6 P CB 0.561 32.264 31.700 0.004 0.000 0.820 7 G N 0.016 108.821 108.800 0.008 0.000 2.506 7 G HA2 0.367 4.327 3.960 -0.000 0.000 0.292 7 G HA3 0.367 4.327 3.960 -0.000 0.000 0.292 7 G C -1.527 173.377 174.900 0.006 0.000 1.425 7 G CA -0.614 44.492 45.100 0.011 0.000 0.788 7 G HN 0.373 nan 8.290 nan 0.000 0.490 8 V N 0.697 120.616 119.914 0.008 0.000 2.555 8 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 8 V C 0.505 176.618 176.094 0.032 0.000 1.044 8 V CA -0.122 62.179 62.300 0.002 0.000 1.026 8 V CB 1.054 32.878 31.823 0.002 0.000 0.981 8 V HN 0.624 nan 8.190 nan 0.000 0.480 9 R N 3.845 124.369 120.500 0.040 0.000 2.368 9 R HA 0.554 4.894 4.340 -0.000 0.000 0.302 9 R C -0.692 175.712 176.300 0.174 0.000 1.002 9 R CA -0.335 55.846 56.100 0.135 0.000 0.929 9 R CB 1.047 31.463 30.300 0.193 0.000 1.073 9 R HN 0.680 nan 8.270 nan 0.000 0.464 10 L N 4.700 126.070 121.223 0.246 0.000 2.324 10 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 10 L C -1.229 175.884 176.870 0.405 0.000 1.012 10 L CA -0.649 54.344 54.840 0.254 0.000 0.859 10 L CB 0.330 42.483 42.059 0.158 0.000 1.224 10 L HN 0.452 nan 8.230 nan 0.000 0.429 11 F N 5.061 125.034 119.950 0.037 0.000 2.411 11 F HA 0.388 4.915 4.527 -0.000 0.000 0.350 11 F C -0.047 175.804 175.800 0.084 0.000 1.114 11 F CA -0.489 57.503 58.000 -0.014 0.000 1.135 11 F CB 0.713 39.641 39.000 -0.121 0.000 1.120 11 F HN 0.316 nan 8.300 nan 0.000 0.495 12 Y N -0.029 120.340 120.300 0.115 0.000 2.477 12 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 12 Y C -0.866 175.093 175.900 0.098 0.000 0.981 12 Y CA -1.866 56.289 58.100 0.092 0.000 1.033 12 Y CB 0.924 39.414 38.460 0.049 0.000 1.245 12 Y HN 0.430 nan 8.280 nan 0.000 0.455 13 D N 5.481 126.013 120.400 0.221 0.000 2.339 13 D HA 0.181 4.821 4.640 -0.000 0.000 0.256 13 D C -1.629 174.804 176.300 0.222 0.000 1.214 13 D CA -2.522 51.560 54.000 0.138 0.000 0.877 13 D CB 1.494 42.365 40.800 0.117 0.000 1.111 13 D HN 0.481 nan 8.370 nan 0.000 0.478 14 P HA -0.075 nan 4.420 nan 0.000 0.234 14 P C 0.986 178.338 177.300 0.087 0.000 1.167 14 P CA 0.465 63.697 63.100 0.220 0.000 0.763 14 P CB 0.410 32.186 31.700 0.126 0.000 0.835 15 R N -0.083 120.434 120.500 0.028 0.000 2.148 15 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 15 R C 1.569 177.818 176.300 -0.084 0.000 1.088 15 R CA 0.744 56.810 56.100 -0.058 0.000 0.985 15 R CB -0.467 29.819 30.300 -0.023 0.000 0.880 15 R HN 0.210 nan 8.270 nan 0.000 0.451 16 G N -0.849 107.994 108.800 0.072 0.000 2.476 16 G HA2 0.134 4.094 3.960 -0.000 0.000 0.286 16 G HA3 0.134 4.094 3.960 -0.000 0.000 0.286 16 G C -1.004 173.983 174.900 0.145 0.000 1.177 16 G CA -0.378 44.826 45.100 0.174 0.000 0.870 16 G HN 0.361 nan 8.290 nan 0.000 0.528 17 H N 0.480 119.410 119.070 -0.234 0.000 2.380 17 H HA 0.202 4.758 4.556 -0.000 0.000 0.231 17 H C -0.732 174.351 175.328 -0.408 0.000 1.415 17 H CA -0.451 55.459 56.048 -0.229 0.000 1.433 17 H CB 0.452 30.113 29.762 -0.168 0.000 1.544 17 H HN 0.598 nan 8.280 nan 0.000 0.503 18 H N 0.762 119.852 119.070 0.033 0.000 2.421 18 H HA 0.228 4.784 4.556 -0.000 0.000 0.241 18 H C 1.261 176.522 175.328 -0.111 0.000 1.428 18 H CA 0.069 56.095 56.048 -0.036 0.000 1.136 18 H CB 0.675 30.410 29.762 -0.044 0.000 1.612 18 H HN 0.606 nan 8.280 nan 0.000 0.537 19 A N 0.774 123.545 122.820 -0.081 0.000 1.978 19 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 19 A C 2.569 180.066 177.584 -0.144 0.000 1.170 19 A CA 1.682 53.622 52.037 -0.161 0.000 0.636 19 A CB -0.836 18.053 19.000 -0.186 0.000 0.810 19 A HN 0.662 nan 8.150 nan 0.000 0.448 20 G N -0.443 108.312 108.800 -0.074 0.000 2.433 20 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 20 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 20 G C 1.786 176.647 174.900 -0.065 0.000 1.186 20 G CA 1.443 46.512 45.100 -0.050 0.000 0.779 20 G HN 0.805 nan 8.290 nan 0.000 0.543 21 A N 0.761 123.564 122.820 -0.027 0.000 1.908 21 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 21 A C 2.417 179.936 177.584 -0.108 0.000 1.181 21 A CA 1.377 53.391 52.037 -0.039 0.000 0.627 21 A CB -0.396 18.588 19.000 -0.027 0.000 0.818 21 A HN 0.390 nan 8.150 nan 0.000 0.445 22 I N 0.007 120.483 120.570 -0.156 0.000 2.208 22 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 22 I C 2.161 178.076 176.117 -0.336 0.000 1.097 22 I CA 1.264 62.430 61.300 -0.224 0.000 1.363 22 I CB -0.500 37.327 38.000 -0.288 0.000 1.051 22 I HN 0.343 nan 8.210 nan 0.000 0.413 23 N N 0.606 119.030 118.700 -0.460 0.000 2.084 23 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 23 N C 1.770 176.746 175.510 -0.891 0.000 1.030 23 N CA 1.182 53.654 53.050 -0.963 0.000 0.849 23 N CB -0.264 37.536 38.487 -1.144 0.000 1.012 23 N HN 0.330 nan 8.380 nan 0.000 0.423 24 E N 1.103 121.140 120.200 -0.271 0.000 2.077 24 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 24 E C 2.326 178.959 176.600 0.056 0.000 0.989 24 E CA 0.371 56.840 56.400 0.116 0.000 0.800 24 E CB -0.404 29.378 29.700 0.135 0.000 0.746 24 E HN 0.368 nan 8.360 nan 0.000 0.452 25 L N 0.169 121.364 121.223 -0.047 0.000 1.970 25 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 25 L C 2.815 179.669 176.870 -0.027 0.000 1.071 25 L CA 1.311 56.135 54.840 -0.026 0.000 0.751 25 L CB -0.688 41.341 42.059 -0.050 0.000 0.889 25 L HN 0.180 nan 8.230 nan 0.000 0.432 26 c N -1.102 117.425 118.600 -0.123 0.000 2.411 26 c HA -0.188 4.382 4.570 -0.000 0.000 0.279 26 c C 2.629 176.719 174.090 0.000 0.000 1.288 26 c CA 0.199 56.461 56.329 -0.113 0.000 1.764 26 c CB -1.015 41.355 42.510 -0.233 0.000 1.974 26 c HN 0.639 nan 8.230 nan 0.000 0.498 27 W N 0.556 121.855 121.300 -0.001 0.000 2.436 27 W HA 0.067 4.727 4.660 0.000 0.000 0.284 27 W C 2.490 179.011 176.519 0.002 0.000 1.225 27 W CA 1.244 58.589 57.345 -0.000 0.000 1.271 27 W CB -1.591 27.868 29.460 -0.002 0.000 1.114 27 W HN 0.445 nan 8.180 nan 0.000 0.559 28 G N 0.558 109.490 108.800 0.221 0.000 2.418 28 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 28 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 28 G C 1.668 176.625 174.900 0.096 0.000 1.158 28 G CA 0.767 45.946 45.100 0.131 0.000 0.771 28 G HN 0.175 nan 8.290 nan 0.000 0.545 29 L N -0.118 121.155 121.223 0.083 0.000 2.093 29 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 29 L C 2.770 179.682 176.870 0.071 0.000 1.085 29 L CA 1.264 56.141 54.840 0.061 0.000 0.755 29 L CB -0.251 41.833 42.059 0.041 0.000 0.904 29 L HN 0.323 nan 8.230 nan 0.000 0.435 30 E N 0.134 120.397 120.200 0.104 0.000 2.106 30 E HA -0.286 4.064 4.350 -0.000 0.000 0.192 30 E C 1.976 178.626 176.600 0.083 0.000 0.984 30 E CA 1.142 57.606 56.400 0.107 0.000 0.806 30 E CB 0.182 29.989 29.700 0.178 0.000 0.750 30 E HN 0.294 nan 8.360 nan 0.000 0.458 31 E N 0.352 120.603 120.200 0.085 0.000 2.204 31 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 31 E C 1.437 178.061 176.600 0.039 0.000 0.990 31 E CA 1.072 57.502 56.400 0.050 0.000 0.821 31 E CB 0.115 29.842 29.700 0.045 0.000 0.750 31 E HN 0.198 nan 8.360 nan 0.000 0.477 32 Q N -0.949 118.877 119.800 0.044 0.000 2.320 32 Q HA 0.200 4.540 4.340 -0.000 0.000 0.201 32 Q C 0.914 176.932 176.000 0.031 0.000 0.910 32 Q CA 0.613 56.435 55.803 0.033 0.000 0.946 32 Q CB 0.682 29.440 28.738 0.033 0.000 1.062 32 Q HN 0.385 nan 8.270 nan 0.000 0.503 33 G N 0.561 109.382 108.800 0.034 0.000 2.153 33 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 33 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 33 G C 0.047 174.964 174.900 0.029 0.000 0.994 33 G CA 0.400 45.518 45.100 0.030 0.000 0.698 33 G HN 0.240 nan 8.290 nan 0.000 0.521 34 V N 0.839 120.773 119.914 0.033 0.000 2.459 34 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 34 V C -1.710 174.402 176.094 0.030 0.000 1.029 34 V CA -1.852 60.465 62.300 0.027 0.000 0.874 34 V CB 2.033 33.870 31.823 0.024 0.000 0.985 34 V HN 0.081 nan 8.190 nan 0.000 0.438 35 P HA 0.136 nan 4.420 nan 0.000 0.269 35 P C -0.808 176.506 177.300 0.023 0.000 1.209 35 P CA -0.109 63.007 63.100 0.025 0.000 0.776 35 P CB 0.419 32.133 31.700 0.022 0.000 0.876 36 c N 3.735 122.347 118.600 0.021 0.000 2.383 36 c HA 0.355 4.925 4.570 -0.000 0.000 0.330 36 c C -0.905 173.196 174.090 0.018 0.000 1.168 36 c CA -0.184 56.154 56.329 0.016 0.000 1.374 36 c CB -0.490 42.019 42.510 -0.002 0.000 2.014 36 c HN 0.528 nan 8.230 nan 0.000 0.439 37 Q N 4.136 123.959 119.800 0.038 0.000 2.425 37 Q HA 0.337 4.677 4.340 -0.000 0.000 0.254 37 Q C 0.206 176.252 176.000 0.077 0.000 1.032 37 Q CA -0.126 55.704 55.803 0.046 0.000 0.798 37 Q CB 1.512 30.277 28.738 0.046 0.000 1.210 37 Q HN 0.840 nan 8.270 nan 0.000 0.491 38 T N 0.156 114.758 114.554 0.079 0.000 2.888 38 T HA 0.471 4.821 4.350 -0.000 0.000 0.301 38 T C 0.158 174.955 174.700 0.162 0.000 1.001 38 T CA -0.216 61.990 62.100 0.177 0.000 1.147 38 T CB 0.342 69.302 68.868 0.154 0.000 0.931 38 T HN 0.418 nan 8.240 nan 0.000 0.541 39 I N 2.742 123.335 120.570 0.037 0.000 2.447 39 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 39 I C 0.238 175.862 176.117 -0.822 0.000 1.023 39 I CA -0.968 60.116 61.300 -0.361 0.000 1.083 39 I CB 2.232 39.840 38.000 -0.654 0.000 1.245 39 I HN 0.652 nan 8.210 nan 0.000 0.434 40 T N 5.179 119.285 114.554 -0.748 0.000 2.799 40 T HA 0.089 4.439 4.350 -0.000 0.000 0.296 40 T C -0.703 173.675 174.700 -0.537 0.000 0.947 40 T CA 0.393 61.940 62.100 -0.921 0.000 1.141 40 T CB 0.009 68.642 68.868 -0.391 0.000 0.891 40 T HN 0.285 nan 8.240 nan 0.000 0.533 41 Y N 3.286 123.220 120.300 -0.609 0.000 2.686 41 Y HA 0.285 4.835 4.550 -0.000 0.000 0.331 41 Y C -0.379 175.412 175.900 -0.181 0.000 0.996 41 Y CA -1.891 56.006 58.100 -0.339 0.000 1.293 41 Y CB 0.487 38.823 38.460 -0.206 0.000 1.092 41 Y HN 0.505 nan 8.280 nan 0.000 0.524 42 D N 3.545 123.681 120.400 -0.439 0.000 2.402 42 D HA 0.431 5.071 4.640 -0.000 0.000 0.235 42 D C 0.814 176.798 176.300 -0.527 0.000 1.226 42 D CA 1.225 55.010 54.000 -0.358 0.000 0.918 42 D CB 0.442 41.106 40.800 -0.226 0.000 1.043 42 D HN 0.913 nan 8.370 nan 0.000 0.506 43 G N 1.788 110.305 108.800 -0.471 0.000 3.990 43 G HA2 0.152 4.112 3.960 -0.000 0.000 0.213 43 G HA3 0.152 4.112 3.960 -0.000 0.000 0.213 43 G C 0.812 175.616 174.900 -0.159 0.000 0.849 43 G CA 0.444 45.308 45.100 -0.393 0.000 0.857 43 G HN 0.845 nan 8.290 nan 0.000 0.484 44 G N -0.099 108.655 108.800 -0.076 0.000 2.680 44 G HA2 0.397 4.357 3.960 -0.000 0.000 0.652 44 G HA3 0.397 4.357 3.960 -0.000 0.000 0.652 44 G C 0.769 175.757 174.900 0.146 0.000 1.344 44 G CA 1.153 46.322 45.100 0.116 0.000 0.923 44 G HN 2.166 nan 8.290 nan 0.000 0.547 45 G N -1.586 107.285 108.800 0.118 0.000 2.323 45 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 45 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 45 G C -0.601 174.341 174.900 0.069 0.000 1.278 45 G CA 0.757 45.911 45.100 0.089 0.000 0.860 45 G HN 1.438 nan 8.290 nan 0.000 0.504 46 D N 0.140 120.570 120.400 0.050 0.000 2.346 46 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 46 D C 1.716 178.037 176.300 0.036 0.000 1.308 46 D CA 0.439 54.461 54.000 0.038 0.000 0.987 46 D CB 0.249 41.066 40.800 0.028 0.000 1.114 46 D HN 0.784 nan 8.370 nan 0.000 0.529 47 A N -0.226 122.608 122.820 0.023 0.000 1.855 47 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 47 A C 2.205 179.793 177.584 0.006 0.000 1.191 47 A CA 2.424 54.469 52.037 0.014 0.000 0.613 47 A CB -1.489 17.512 19.000 0.001 0.000 0.829 47 A HN 0.667 nan 8.150 nan 0.000 0.442 48 A N 0.132 122.953 122.820 0.002 0.000 1.896 48 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 48 A C 2.552 180.120 177.584 -0.026 0.000 1.206 48 A CA 3.017 55.048 52.037 -0.010 0.000 0.647 48 A CB -1.315 17.683 19.000 -0.004 0.000 0.828 48 A HN 1.274 nan 8.150 nan 0.000 0.455 49 A N -0.826 121.987 122.820 -0.011 0.000 1.940 49 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 49 A C 2.205 179.753 177.584 -0.061 0.000 1.176 49 A CA 1.667 53.691 52.037 -0.022 0.000 0.631 49 A CB -0.589 18.422 19.000 0.019 0.000 0.814 49 A HN 0.510 nan 8.150 nan 0.000 0.446 50 L N -0.941 120.268 121.223 -0.024 0.000 2.109 50 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 50 L C 2.837 179.623 176.870 -0.140 0.000 1.086 50 L CA 0.900 55.718 54.840 -0.036 0.000 0.760 50 L CB -0.747 41.365 42.059 0.088 0.000 0.910 50 L HN 0.476 nan 8.230 nan 0.000 0.437 51 G N -0.226 108.518 108.800 -0.093 0.000 2.453 51 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 51 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 51 G C 1.789 176.574 174.900 -0.192 0.000 1.201 51 G CA 0.877 45.908 45.100 -0.116 0.000 0.784 51 G HN 0.442 nan 8.290 nan 0.000 0.545 52 A N 0.550 123.276 122.820 -0.157 0.000 1.903 52 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 52 A C 2.483 179.904 177.584 -0.272 0.000 1.191 52 A CA 1.683 53.621 52.037 -0.165 0.000 0.638 52 A CB -0.617 18.315 19.000 -0.113 0.000 0.823 52 A HN 0.367 nan 8.150 nan 0.000 0.451 53 L N -1.139 119.862 121.223 -0.370 0.000 2.083 53 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 53 L C 3.059 179.347 176.870 -0.970 0.000 1.083 53 L CA 0.979 55.472 54.840 -0.579 0.000 0.752 53 L CB -0.380 41.295 42.059 -0.641 0.000 0.899 53 L HN 0.483 nan 8.230 nan 0.000 0.433 54 A N -0.384 121.819 122.820 -1.029 0.000 1.898 54 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 54 A C 2.490 179.780 177.584 -0.489 0.000 1.181 54 A CA 1.509 52.929 52.037 -1.028 0.000 0.620 54 A CB -0.676 18.033 19.000 -0.485 0.000 0.819 54 A HN 0.402 nan 8.150 nan 0.000 0.442 55 A N 0.150 122.762 122.820 -0.346 0.000 1.877 55 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 55 A C 2.206 179.653 177.584 -0.229 0.000 1.186 55 A CA 1.548 53.435 52.037 -0.251 0.000 0.620 55 A CB -0.478 18.397 19.000 -0.208 0.000 0.822 55 A HN 0.551 nan 8.150 nan 0.000 0.443 56 R N -0.598 119.763 120.500 -0.232 0.000 2.235 56 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 56 R C 2.318 178.524 176.300 -0.157 0.000 1.059 56 R CA 1.140 57.139 56.100 -0.169 0.000 0.997 56 R CB -0.260 29.948 30.300 -0.153 0.000 0.884 56 R HN 0.534 nan 8.270 nan 0.000 0.462 57 S N 0.245 115.815 115.700 -0.217 0.000 2.458 57 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 57 S C 0.931 175.493 174.600 -0.062 0.000 1.019 57 S CA -0.030 58.097 58.200 -0.122 0.000 0.937 57 S CB 0.113 63.234 63.200 -0.131 0.000 0.788 57 S HN 0.187 nan 8.310 nan 0.000 0.511 58 S N 2.318 117.958 115.700 -0.099 0.000 2.528 58 S HA 0.298 4.768 4.470 -0.000 0.000 0.277 58 S C -1.301 173.261 174.600 -0.063 0.000 1.297 58 S CA -1.463 56.699 58.200 -0.063 0.000 1.052 58 S CB 1.167 64.316 63.200 -0.085 0.000 0.917 58 S HN 0.324 nan 8.310 nan 0.000 0.492 59 P HA -0.077 nan 4.420 nan 0.000 0.220 59 P C 1.062 178.337 177.300 -0.041 0.000 1.148 59 P CA 1.023 64.105 63.100 -0.029 0.000 0.803 59 P CB 0.001 31.694 31.700 -0.012 0.000 0.782 60 L N -1.176 120.016 121.223 -0.052 0.000 2.599 60 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 60 L C 0.921 177.709 176.870 -0.136 0.000 1.141 60 L CA 0.057 54.859 54.840 -0.063 0.000 0.877 60 L CB -0.554 41.477 42.059 -0.047 0.000 1.009 60 L HN -0.096 nan 8.230 nan 0.000 0.447 61 R N -1.301 119.096 120.500 -0.172 0.000 4.000 61 R HA -0.141 4.199 4.340 -0.000 0.000 0.362 61 R C -0.379 175.626 176.300 -0.491 0.000 1.183 61 R CA 0.485 56.397 56.100 -0.314 0.000 1.011 61 R CB -2.497 27.593 30.300 -0.351 0.000 1.501 61 R HN 0.218 nan 8.270 nan 0.000 0.553 62 V N -0.525 119.206 119.914 -0.306 0.000 2.628 62 V HA 0.886 5.006 4.120 -0.000 0.000 0.306 62 V C 0.809 176.810 176.094 -0.154 0.000 1.045 62 V CA -0.008 62.144 62.300 -0.247 0.000 0.905 62 V CB 2.167 33.899 31.823 -0.151 0.000 0.997 62 V HN 0.348 nan 8.190 nan 0.000 0.436 63 G N 3.325 112.046 108.800 -0.131 0.000 2.704 63 G HA2 0.769 4.729 3.960 -0.000 0.000 0.293 63 G HA3 0.769 4.729 3.960 -0.000 0.000 0.293 63 G C -1.693 173.169 174.900 -0.063 0.000 1.421 63 G CA -0.574 44.462 45.100 -0.107 0.000 0.870 63 G HN 0.560 nan 8.290 nan 0.000 0.492 64 I N 0.462 121.020 120.570 -0.020 0.000 2.509 64 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 64 I C 0.449 176.589 176.117 0.038 0.000 1.020 64 I CA -0.895 60.410 61.300 0.008 0.000 1.088 64 I CB 2.518 40.534 38.000 0.027 0.000 1.267 64 I HN 0.609 nan 8.210 nan 0.000 0.430 65 G N 5.674 114.489 108.800 0.024 0.000 2.478 65 G HA2 0.621 4.581 3.960 -0.000 0.000 0.317 65 G HA3 0.621 4.581 3.960 -0.000 0.000 0.317 65 G C -1.589 173.339 174.900 0.046 0.000 1.259 65 G CA -0.361 44.770 45.100 0.052 0.000 0.933 65 G HN 0.384 nan 8.290 nan 0.000 0.478 66 L N 3.465 124.742 121.223 0.091 0.000 2.353 66 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 66 L C 0.677 177.576 176.870 0.048 0.000 1.003 66 L CA -0.718 54.144 54.840 0.036 0.000 0.862 66 L CB 1.066 43.166 42.059 0.069 0.000 1.221 66 L HN 0.568 nan 8.230 nan 0.000 0.430 67 S N 3.195 118.886 115.700 -0.015 0.000 2.603 67 S HA 0.539 5.009 4.470 -0.000 0.000 0.268 67 S C 1.451 176.052 174.600 0.002 0.000 1.317 67 S CA -0.046 58.162 58.200 0.014 0.000 1.012 67 S CB 1.381 64.584 63.200 0.004 0.000 0.926 67 S HN 0.827 nan 8.310 nan 0.000 0.539 68 A N 2.025 124.884 122.820 0.065 0.000 1.908 68 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 68 A C 2.419 180.083 177.584 0.133 0.000 1.181 68 A CA 1.996 54.104 52.037 0.119 0.000 0.627 68 A CB -1.732 17.318 19.000 0.083 0.000 0.818 68 A HN 1.401 nan 8.150 nan 0.000 0.445 69 S N -1.806 113.934 115.700 0.066 0.000 2.442 69 S HA 0.247 4.717 4.470 -0.000 0.000 0.236 69 S C 1.525 176.145 174.600 0.034 0.000 1.007 69 S CA 1.378 59.628 58.200 0.084 0.000 0.965 69 S CB -0.484 62.762 63.200 0.078 0.000 0.773 69 S HN 1.974 nan 8.310 nan 0.000 0.504 70 G N 0.712 109.374 108.800 -0.230 0.000 2.168 70 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.197 70 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.197 70 G C -0.402 174.032 174.900 -0.777 0.000 0.997 70 G CA -0.185 44.498 45.100 -0.694 0.000 0.658 70 G HN 0.642 nan 8.290 nan 0.000 0.513 71 E N 0.153 120.149 120.200 -0.339 0.000 2.354 71 E HA 0.628 4.978 4.350 -0.000 0.000 0.269 71 E C 0.140 176.643 176.600 -0.161 0.000 1.036 71 E CA -0.141 56.157 56.400 -0.171 0.000 0.876 71 E CB 1.478 31.174 29.700 -0.006 0.000 1.009 71 E HN 0.397 nan 8.360 nan 0.000 0.416 72 I N 1.417 121.925 120.570 -0.104 0.000 2.465 72 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 72 I C -0.697 175.408 176.117 -0.021 0.000 1.014 72 I CA -0.918 60.342 61.300 -0.067 0.000 1.093 72 I CB 1.913 39.868 38.000 -0.075 0.000 1.267 72 I HN 0.548 nan 8.210 nan 0.000 0.431 73 A N 6.393 129.206 122.820 -0.012 0.000 2.356 73 A HA 0.790 5.110 4.320 -0.000 0.000 0.310 73 A C -1.473 176.107 177.584 -0.007 0.000 1.075 73 A CA -0.462 51.572 52.037 -0.005 0.000 0.746 73 A CB 1.589 20.585 19.000 -0.007 0.000 1.221 73 A HN 0.590 nan 8.150 nan 0.000 0.443 74 L N 2.413 123.634 121.223 -0.003 0.000 2.325 74 L HA 0.850 5.190 4.340 -0.000 0.000 0.281 74 L C -0.108 176.761 176.870 -0.001 0.000 1.004 74 L CA 0.453 55.291 54.840 -0.004 0.000 0.823 74 L CB 1.698 43.760 42.059 0.005 0.000 1.236 74 L HN 0.814 nan 8.230 nan 0.000 0.415 75 T N 2.798 117.344 114.554 -0.013 0.000 2.787 75 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 75 T C -1.804 172.901 174.700 0.008 0.000 1.221 75 T CA -0.489 61.615 62.100 0.006 0.000 1.006 75 T CB 0.909 69.772 68.868 -0.008 0.000 1.328 75 T HN 0.704 nan 8.240 nan 0.000 0.509 76 H N 0.816 119.861 119.070 -0.041 0.000 2.492 76 H HA 0.668 5.224 4.556 -0.000 0.000 0.345 76 H C 1.010 176.308 175.328 -0.050 0.000 1.136 76 H CA 0.181 56.204 56.048 -0.041 0.000 1.202 76 H CB 1.939 31.684 29.762 -0.029 0.000 1.524 76 H HN 0.775 nan 8.280 nan 0.000 0.506 77 A N 3.692 126.498 122.820 -0.023 0.000 1.940 77 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 77 A C 1.889 179.561 177.584 0.146 0.000 1.176 77 A CA 1.656 53.714 52.037 0.034 0.000 0.631 77 A CB -0.341 18.625 19.000 -0.056 0.000 0.814 77 A HN 0.856 nan 8.150 nan 0.000 0.446 78 Q N -0.713 119.289 119.800 0.336 0.000 2.436 78 Q HA 0.152 4.492 4.340 -0.000 0.000 0.209 78 Q C 0.026 176.046 176.000 0.033 0.000 0.965 78 Q CA 0.062 55.926 55.803 0.103 0.000 0.910 78 Q CB -0.180 28.547 28.738 -0.019 0.000 0.980 78 Q HN 0.591 nan 8.270 nan 0.000 0.491 79 L N 1.555 122.813 121.223 0.058 0.000 2.399 79 L HA 0.302 4.642 4.340 -0.000 0.000 0.266 79 L C -2.097 174.778 176.870 0.008 0.000 1.114 79 L CA -2.356 52.494 54.840 0.017 0.000 0.804 79 L CB 0.446 42.522 42.059 0.027 0.000 1.146 79 L HN -0.166 nan 8.230 nan 0.000 0.451 80 P HA -0.017 nan 4.420 nan 0.000 0.264 80 P C 0.005 177.300 177.300 -0.009 0.000 1.193 80 P CA -0.011 63.086 63.100 -0.006 0.000 0.763 80 P CB 0.779 32.475 31.700 -0.006 0.000 0.810 81 A N 3.189 126.000 122.820 -0.015 0.000 2.272 81 A HA -0.147 4.173 4.320 -0.000 0.000 0.213 81 A C 1.143 178.717 177.584 -0.016 0.000 1.183 81 A CA 1.416 53.439 52.037 -0.023 0.000 0.719 81 A CB -0.615 18.367 19.000 -0.030 0.000 0.771 81 A HN 0.504 nan 8.150 nan 0.000 0.484 82 D N -1.213 119.181 120.400 -0.009 0.000 2.433 82 D HA 0.296 4.936 4.640 -0.000 0.000 0.211 82 D C 0.477 176.775 176.300 -0.002 0.000 1.114 82 D CA 0.731 54.728 54.000 -0.005 0.000 0.837 82 D CB 0.533 41.331 40.800 -0.003 0.000 0.984 82 D HN 0.352 nan 8.370 nan 0.000 0.505 83 A N 2.142 124.960 122.820 -0.003 0.000 3.165 83 A HA 0.464 4.784 4.320 -0.000 0.000 0.331 83 A C -2.539 175.046 177.584 0.002 0.000 1.034 83 A CA -1.101 50.935 52.037 -0.001 0.000 0.906 83 A CB 0.250 19.249 19.000 -0.002 0.000 1.054 83 A HN -0.172 nan 8.150 nan 0.000 0.484 84 P HA 0.001 nan 4.420 nan 0.000 0.265 84 P C 1.226 178.531 177.300 0.009 0.000 1.193 84 P CA -0.153 62.949 63.100 0.003 0.000 0.765 84 P CB 0.766 32.466 31.700 0.001 0.000 0.823 85 L N 2.726 123.958 121.223 0.015 0.000 2.042 85 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 85 L C 0.566 177.445 176.870 0.015 0.000 1.076 85 L CA 1.658 56.509 54.840 0.017 0.000 0.749 85 L CB -0.190 41.887 42.059 0.030 0.000 0.893 85 L HN 0.420 nan 8.230 nan 0.000 0.432 86 A N -1.386 121.443 122.820 0.014 0.000 2.549 86 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 86 A C -0.593 176.999 177.584 0.014 0.000 1.061 86 A CA 0.060 52.106 52.037 0.015 0.000 0.690 86 A CB 1.310 20.320 19.000 0.017 0.000 1.287 86 A HN 0.216 nan 8.150 nan 0.000 0.402 87 T N -0.982 113.583 114.554 0.017 0.000 2.906 87 T HA 0.902 5.252 4.350 -0.000 0.000 0.295 87 T C -0.005 174.712 174.700 0.029 0.000 1.061 87 T CA -0.078 62.035 62.100 0.020 0.000 1.000 87 T CB 1.832 70.714 68.868 0.024 0.000 1.103 87 T HN 2.048 nan 8.240 nan 0.000 0.486 88 G N 0.289 109.109 108.800 0.033 0.000 2.721 88 G HA2 0.613 4.573 3.960 -0.000 0.000 0.296 88 G HA3 0.613 4.573 3.960 -0.000 0.000 0.296 88 G C -1.986 172.963 174.900 0.082 0.000 1.383 88 G CA -0.692 44.440 45.100 0.054 0.000 0.788 88 G HN 1.017 nan 8.290 nan 0.000 0.500 89 H N -0.791 118.274 119.070 -0.008 0.000 2.930 89 H HA 0.345 4.901 4.556 -0.000 0.000 0.371 89 H C 0.514 175.833 175.328 -0.014 0.000 1.169 89 H CA -0.300 55.736 56.048 -0.019 0.000 1.157 89 H CB 2.518 32.275 29.762 -0.008 0.000 1.789 89 H HN 0.410 nan 8.280 nan 0.000 0.547 90 V N 3.782 123.496 119.914 -0.335 0.000 2.982 90 V HA -0.179 3.941 4.120 -0.000 0.000 0.265 90 V C 1.711 177.908 176.094 0.172 0.000 1.122 90 V CA 2.766 65.017 62.300 -0.082 0.000 1.143 90 V CB -0.728 30.984 31.823 -0.184 0.000 0.726 90 V HN 0.882 nan 8.190 nan 0.000 0.507 91 T N -3.096 111.719 114.554 0.435 0.000 3.100 91 T HA 0.073 4.423 4.350 -0.000 0.000 0.253 91 T C 0.502 175.287 174.700 0.142 0.000 1.118 91 T CA 0.039 62.290 62.100 0.252 0.000 1.058 91 T CB -0.414 68.555 68.868 0.168 0.000 0.953 91 T HN 0.486 nan 8.240 nan 0.000 0.515 92 D N 3.117 123.602 120.400 0.142 0.000 2.362 92 D HA 0.306 4.946 4.640 -0.000 0.000 0.238 92 D C 0.783 177.126 176.300 0.072 0.000 1.212 92 D CA 0.227 54.280 54.000 0.088 0.000 0.902 92 D CB 0.660 41.507 40.800 0.079 0.000 1.180 92 D HN 0.470 nan 8.370 nan 0.000 0.445 93 S N 0.233 115.967 115.700 0.057 0.000 2.596 93 S HA 0.010 4.480 4.470 -0.000 0.000 0.260 93 S C 0.672 175.307 174.600 0.060 0.000 1.336 93 S CA -0.491 57.741 58.200 0.053 0.000 0.993 93 S CB 0.718 63.943 63.200 0.042 0.000 0.923 93 S HN 0.319 nan 8.310 nan 0.000 0.567 94 D N 0.792 121.230 120.400 0.063 0.000 2.144 94 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 94 D C 1.305 177.652 176.300 0.079 0.000 0.978 94 D CA 1.390 55.438 54.000 0.080 0.000 0.833 94 D CB -0.498 40.356 40.800 0.090 0.000 0.961 94 D HN 0.624 nan 8.370 nan 0.000 0.470 95 D N 0.702 121.137 120.400 0.059 0.000 2.117 95 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 95 D C 2.113 178.443 176.300 0.050 0.000 0.982 95 D CA 0.757 54.788 54.000 0.052 0.000 0.828 95 D CB -0.251 40.571 40.800 0.036 0.000 0.967 95 D HN 0.285 nan 8.370 nan 0.000 0.464 96 Q N -0.278 119.550 119.800 0.047 0.000 2.170 96 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 96 Q C 2.186 178.213 176.000 0.046 0.000 0.976 96 Q CA 0.640 56.469 55.803 0.043 0.000 0.858 96 Q CB 0.028 28.791 28.738 0.042 0.000 0.907 96 Q HN 0.339 nan 8.270 nan 0.000 0.433 97 L N -0.332 120.923 121.223 0.053 0.000 2.179 97 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 97 L C 2.455 179.361 176.870 0.058 0.000 1.096 97 L CA 0.494 55.363 54.840 0.048 0.000 0.779 97 L CB -0.137 41.951 42.059 0.047 0.000 0.922 97 L HN 0.080 nan 8.230 nan 0.000 0.443 98 R N 0.280 120.828 120.500 0.080 0.000 2.073 98 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 98 R C 2.211 178.554 176.300 0.070 0.000 1.134 98 R CA 2.109 58.269 56.100 0.099 0.000 0.952 98 R CB -0.809 29.555 30.300 0.107 0.000 0.850 98 R HN 0.163 nan 8.270 nan 0.000 0.433 99 T N 1.255 115.842 114.554 0.054 0.000 2.720 99 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 99 T C 1.681 176.403 174.700 0.037 0.000 1.037 99 T CA 1.316 63.441 62.100 0.042 0.000 1.144 99 T CB -0.250 68.639 68.868 0.035 0.000 0.864 99 T HN 0.158 nan 8.240 nan 0.000 0.444 100 L N 0.541 121.786 121.223 0.036 0.000 2.131 100 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 100 L C 2.702 179.589 176.870 0.028 0.000 1.092 100 L CA 1.500 56.358 54.840 0.028 0.000 0.759 100 L CB -0.739 41.334 42.059 0.023 0.000 0.903 100 L HN 0.410 nan 8.230 nan 0.000 0.435 101 G N -1.410 107.411 108.800 0.035 0.000 2.430 101 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 101 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 101 G C 1.675 176.599 174.900 0.040 0.000 1.146 101 G CA 0.590 45.712 45.100 0.036 0.000 0.793 101 G HN 0.498 nan 8.290 nan 0.000 0.537 102 A N 1.626 124.473 122.820 0.045 0.000 1.902 102 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 102 A C 2.254 179.857 177.584 0.032 0.000 1.181 102 A CA 1.836 53.897 52.037 0.041 0.000 0.623 102 A CB -0.431 18.592 19.000 0.039 0.000 0.818 102 A HN 0.329 nan 8.150 nan 0.000 0.443 103 N N 0.718 119.436 118.700 0.029 0.000 2.149 103 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 103 N C 1.816 177.341 175.510 0.025 0.000 1.019 103 N CA 1.547 54.612 53.050 0.026 0.000 0.857 103 N CB -0.623 37.878 38.487 0.024 0.000 0.997 103 N HN 0.489 nan 8.380 nan 0.000 0.426 104 A N 0.613 123.447 122.820 0.023 0.000 1.933 104 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 104 A C 2.401 179.996 177.584 0.019 0.000 1.175 104 A CA 1.887 53.934 52.037 0.018 0.000 0.628 104 A CB -1.133 17.875 19.000 0.013 0.000 0.814 104 A HN 0.361 nan 8.150 nan 0.000 0.444 105 G N -0.831 107.984 108.800 0.024 0.000 2.404 105 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 105 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 105 G C 1.575 176.490 174.900 0.025 0.000 1.174 105 G CA 0.909 46.024 45.100 0.025 0.000 0.780 105 G HN 0.639 nan 8.290 nan 0.000 0.537 106 Q N -0.562 119.253 119.800 0.026 0.000 2.135 106 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 106 Q C 2.439 178.458 176.000 0.031 0.000 0.981 106 Q CA 0.894 56.712 55.803 0.026 0.000 0.856 106 Q CB -0.236 28.516 28.738 0.024 0.000 0.902 106 Q HN 0.393 nan 8.270 nan 0.000 0.425 107 L N -0.115 121.130 121.223 0.036 0.000 2.141 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 107 L C 2.007 178.915 176.870 0.062 0.000 1.094 107 L CA 1.199 56.072 54.840 0.055 0.000 0.763 107 L CB -0.125 41.971 42.059 0.062 0.000 0.908 107 L HN 0.005 nan 8.230 nan 0.000 0.437 108 V N -0.802 119.135 119.914 0.038 0.000 2.407 108 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 108 V C 2.193 178.306 176.094 0.032 0.000 1.041 108 V CA 1.556 63.874 62.300 0.030 0.000 1.040 108 V CB -0.469 31.361 31.823 0.013 0.000 0.671 108 V HN 0.395 nan 8.190 nan 0.000 0.455 109 K N -0.246 120.170 120.400 0.028 0.000 2.487 109 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 109 K C 0.326 176.940 176.600 0.024 0.000 1.027 109 K CA 0.090 56.391 56.287 0.024 0.000 1.054 109 K CB 0.514 33.026 32.500 0.020 0.000 0.824 109 K HN 0.252 nan 8.250 nan 0.000 0.510 110 V N 1.817 121.748 119.914 0.029 0.000 6.016 110 V HA -0.234 3.885 4.120 -0.000 0.000 0.265 110 V C -0.594 175.510 176.094 0.017 0.000 0.621 110 V CA 0.800 63.115 62.300 0.024 0.000 0.592 110 V CB -1.841 29.994 31.823 0.020 0.000 0.298 110 V HN 0.267 nan 8.190 nan 0.000 0.615 111 L N 1.688 122.922 121.223 0.018 0.000 2.354 111 L HA 0.663 5.003 4.340 -0.000 0.000 0.264 111 L C -2.255 174.624 176.870 0.014 0.000 1.008 111 L CA -2.141 52.708 54.840 0.015 0.000 0.819 111 L CB 2.514 44.582 42.059 0.015 0.000 1.339 111 L HN 0.073 nan 8.230 nan 0.000 0.420 112 P HA 0.069 nan 4.420 nan 0.000 0.264 112 P C -0.841 176.466 177.300 0.013 0.000 1.193 112 P CA -0.326 62.780 63.100 0.010 0.000 0.763 112 P CB 0.306 32.011 31.700 0.008 0.000 0.810 113 L N 2.840 124.071 121.223 0.014 0.000 2.462 113 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 113 L C 0.836 177.715 176.870 0.015 0.000 1.166 113 L CA 0.773 55.623 54.840 0.017 0.000 0.880 113 L CB -0.409 41.661 42.059 0.018 0.000 1.142 113 L HN 0.330 nan 8.230 nan 0.000 0.473 114 S N 3.041 118.752 115.700 0.017 0.000 2.558 114 S HA 0.050 4.520 4.470 -0.000 0.000 0.288 114 S C 0.335 174.944 174.600 0.016 0.000 1.318 114 S CA -0.635 57.574 58.200 0.016 0.000 1.056 114 S CB 0.099 63.310 63.200 0.018 0.000 0.853 114 S HN 0.607 nan 8.310 nan 0.000 0.505 115 E N 3.218 123.427 120.200 0.014 0.000 2.409 115 E HA 0.034 4.384 4.350 -0.000 0.000 0.257 115 E C -0.390 176.220 176.600 0.017 0.000 1.150 115 E CA -0.214 56.194 56.400 0.014 0.000 0.942 115 E CB 0.421 30.128 29.700 0.012 0.000 0.979 115 E HN 0.584 nan 8.360 nan 0.000 0.447 116 R N 1.611 122.122 120.500 0.017 0.000 2.696 116 R HA 0.173 4.513 4.340 -0.000 0.000 0.355 116 R C -0.575 175.736 176.300 0.019 0.000 1.138 116 R CA -0.508 55.604 56.100 0.020 0.000 1.059 116 R CB -0.449 29.864 30.300 0.023 0.000 1.380 116 R HN 0.587 nan 8.270 nan 0.000 0.578 117 N N 0.000 118.710 118.700 0.016 0.000 1.763 117 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 117 N CA 0.000 53.059 53.050 0.014 0.000 0.885 117 N CB 0.000 38.496 38.487 0.015 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667