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 1gru_1_S DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.663 120.356 118.700 -0.012 0.000 2.328 2 N HA 0.872 5.612 4.740 -0.000 0.000 0.299 2 N C -0.891 174.608 175.510 -0.018 0.000 1.179 2 N CA -0.475 52.566 53.050 -0.014 0.000 0.793 2 N CB 1.806 40.286 38.487 -0.012 0.000 1.366 2 N HN 1.384 nan 8.380 nan 0.000 0.493 3 I N -1.760 118.796 120.570 -0.022 0.000 2.713 3 I HA 0.567 4.737 4.170 -0.000 0.000 0.300 3 I C 0.323 176.423 176.117 -0.029 0.000 1.009 3 I CA -0.725 60.558 61.300 -0.028 0.000 1.305 3 I CB 0.062 38.042 38.000 -0.035 0.000 1.430 3 I HN 0.625 nan 8.210 nan 0.000 0.546 4 R N 4.483 124.962 120.500 -0.034 0.000 2.468 4 R HA 0.582 4.922 4.340 -0.000 0.000 0.302 4 R C -2.700 173.569 176.300 -0.052 0.000 1.041 4 R CA -2.055 54.024 56.100 -0.035 0.000 0.899 4 R CB 0.500 30.783 30.300 -0.029 0.000 1.167 4 R HN 0.690 nan 8.270 nan 0.000 0.483 5 P HA -0.038 nan 4.420 nan 0.000 0.272 5 P C -0.640 176.591 177.300 -0.116 0.000 1.243 5 P CA -0.370 62.682 63.100 -0.080 0.000 0.803 5 P CB 0.716 32.378 31.700 -0.062 0.000 0.974 6 L N 2.215 123.322 121.223 -0.193 0.000 2.556 6 L HA 0.199 4.539 4.340 -0.000 0.000 0.243 6 L C -0.630 175.833 176.870 -0.679 0.000 1.331 6 L CA -0.304 54.306 54.840 -0.383 0.000 0.927 6 L CB -1.774 40.036 42.059 -0.416 0.000 1.219 6 L HN 0.789 nan 8.230 nan 0.000 0.490 7 H N 0.360 119.421 119.070 -0.016 0.000 3.414 7 H HA -0.229 4.327 4.556 -0.000 0.000 0.259 7 H C 0.691 176.010 175.328 -0.015 0.000 0.673 7 H CA 0.980 57.020 56.048 -0.013 0.000 0.779 7 H CB -0.979 28.777 29.762 -0.010 0.000 1.352 7 H HN 0.722 nan 8.280 nan 0.000 0.285 8 D N -0.274 120.219 120.400 0.154 0.000 3.164 8 D HA -0.264 4.376 4.640 -0.000 0.000 0.194 8 D C -0.010 176.309 176.300 0.033 0.000 1.437 8 D CA 1.880 55.941 54.000 0.100 0.000 2.125 8 D CB -0.563 40.335 40.800 0.163 0.000 1.321 8 D HN 0.856 nan 8.370 nan 0.000 0.465 9 R N 0.420 120.916 120.500 -0.005 0.000 2.449 9 R HA 0.439 4.779 4.340 -0.000 0.000 0.296 9 R C -0.426 175.843 176.300 -0.051 0.000 1.047 9 R CA -0.062 56.007 56.100 -0.053 0.000 1.018 9 R CB 0.817 31.055 30.300 -0.102 0.000 0.962 9 R HN 0.188 nan 8.270 nan 0.000 0.428 10 V N 5.513 125.393 119.914 -0.055 0.000 2.555 10 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 10 V C 0.640 176.688 176.094 -0.075 0.000 1.038 10 V CA -0.786 61.483 62.300 -0.052 0.000 0.887 10 V CB 2.214 34.015 31.823 -0.037 0.000 0.991 10 V HN 0.551 nan 8.190 nan 0.000 0.434 11 I N 5.198 125.731 120.570 -0.063 0.000 2.321 11 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 11 I C -0.116 175.964 176.117 -0.061 0.000 0.998 11 I CA -0.444 60.814 61.300 -0.070 0.000 1.227 11 I CB 1.577 39.544 38.000 -0.055 0.000 1.368 11 I HN 0.576 nan 8.210 nan 0.000 0.466 12 V N 3.567 123.430 119.914 -0.084 0.000 3.158 12 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 12 V C -1.033 175.036 176.094 -0.042 0.000 1.181 12 V CA -0.968 61.297 62.300 -0.058 0.000 1.054 12 V CB 2.215 33.990 31.823 -0.080 0.000 1.085 12 V HN 0.809 nan 8.190 nan 0.000 0.446 13 K N 1.028 121.434 120.400 0.009 0.000 2.613 13 K HA 0.577 4.897 4.320 -0.000 0.000 0.248 13 K C -0.315 176.335 176.600 0.085 0.000 0.959 13 K CA -0.719 55.585 56.287 0.028 0.000 0.855 13 K CB 2.490 35.001 32.500 0.019 0.000 1.143 13 K HN 0.852 nan 8.250 nan 0.000 0.437 14 R N 2.146 122.714 120.500 0.114 0.000 3.127 14 R HA 0.056 4.396 4.340 -0.000 0.000 0.290 14 R C -0.431 175.927 176.300 0.096 0.000 1.089 14 R CA 0.736 56.939 56.100 0.172 0.000 1.188 14 R CB 0.549 30.953 30.300 0.174 0.000 1.175 14 R HN 0.777 nan 8.270 nan 0.000 0.550 15 K N -0.001 120.443 120.400 0.073 0.000 2.047 15 K HA 0.219 4.539 4.320 -0.000 0.000 0.244 15 K C -0.984 175.630 176.600 0.024 0.000 1.048 15 K CA -0.946 55.364 56.287 0.038 0.000 0.871 15 K CB 0.490 33.004 32.500 0.024 0.000 1.445 15 K HN 0.443 nan 8.250 nan 0.000 0.514 16 E N 2.203 122.410 120.200 0.012 0.000 2.341 16 E HA 0.036 4.386 4.350 -0.000 0.000 0.256 16 E C -0.488 176.113 176.600 0.001 0.000 1.125 16 E CA 0.150 56.554 56.400 0.007 0.000 0.939 16 E CB -0.061 29.641 29.700 0.003 0.000 0.991 16 E HN 0.207 nan 8.360 nan 0.000 0.458 17 V N 4.321 124.238 119.914 0.005 0.000 2.450 17 V HA -0.088 4.032 4.120 -0.000 0.000 0.281 17 V C 0.951 177.043 176.094 -0.002 0.000 1.019 17 V CA 0.268 62.569 62.300 0.001 0.000 1.062 17 V CB -0.611 31.217 31.823 0.008 0.000 0.979 17 V HN 0.770 nan 8.190 nan 0.000 0.477 18 E N 2.117 122.313 120.200 -0.008 0.000 2.210 18 E HA -0.187 4.163 4.350 -0.000 0.000 0.201 18 E C 0.289 176.886 176.600 -0.005 0.000 1.339 18 E CA 0.420 56.815 56.400 -0.008 0.000 0.699 18 E CB -0.968 28.729 29.700 -0.005 0.000 1.126 18 E HN 0.856 nan 8.360 nan 0.000 0.355 19 T N 1.654 116.204 114.554 -0.006 0.000 2.908 19 T HA 0.030 4.380 4.350 -0.000 0.000 0.301 19 T C 0.440 175.137 174.700 -0.005 0.000 1.019 19 T CA -0.088 62.009 62.100 -0.005 0.000 1.152 19 T CB 0.397 69.262 68.868 -0.005 0.000 0.966 19 T HN 0.054 nan 8.240 nan 0.000 0.540 20 K N 3.094 123.493 120.400 -0.003 0.000 2.245 20 K HA 0.194 4.514 4.320 -0.000 0.000 0.281 20 K C 0.975 177.573 176.600 -0.003 0.000 1.079 20 K CA -0.038 56.248 56.287 -0.003 0.000 1.000 20 K CB -0.104 32.395 32.500 -0.002 0.000 1.038 20 K HN 0.705 nan 8.250 nan 0.000 0.430 21 S N 0.090 115.787 115.700 -0.005 0.000 2.298 21 S HA 0.174 4.644 4.470 -0.000 0.000 0.249 21 S C 0.593 175.190 174.600 -0.005 0.000 0.952 21 S CA -0.199 57.999 58.200 -0.005 0.000 1.557 21 S CB -0.192 63.005 63.200 -0.005 0.000 1.218 21 S HN 0.417 nan 8.310 nan 0.000 0.613 22 A N 1.432 124.248 122.820 -0.006 0.000 2.448 22 A HA 0.596 4.916 4.320 -0.000 0.000 0.239 22 A C 1.613 179.194 177.584 -0.005 0.000 1.080 22 A CA 0.584 52.617 52.037 -0.007 0.000 0.779 22 A CB -1.065 17.930 19.000 -0.008 0.000 1.026 22 A HN 1.965 nan 8.150 nan 0.000 0.499 23 G N -0.448 108.349 108.800 -0.005 0.000 2.153 23 G HA2 0.144 4.104 3.960 -0.000 0.000 0.252 23 G HA3 0.144 4.104 3.960 -0.000 0.000 0.252 23 G C 1.708 176.605 174.900 -0.004 0.000 0.994 23 G CA 1.022 46.119 45.100 -0.004 0.000 0.698 23 G HN 2.994 nan 8.290 nan 0.000 0.521 24 G N -0.157 108.641 108.800 -0.004 0.000 2.559 24 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.282 24 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.282 24 G C 1.192 176.090 174.900 -0.003 0.000 1.177 24 G CA 0.760 45.858 45.100 -0.004 0.000 0.960 24 G HN 1.171 nan 8.290 nan 0.000 0.540 25 I N 1.930 122.499 120.570 -0.003 0.000 2.335 25 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 25 I C 1.568 177.684 176.117 -0.002 0.000 1.129 25 I CA 0.657 61.956 61.300 -0.002 0.000 1.402 25 I CB -0.687 37.312 38.000 -0.002 0.000 1.069 25 I HN 0.240 nan 8.210 nan 0.000 0.424 26 V N 3.237 123.149 119.914 -0.003 0.000 2.681 26 V HA -0.166 3.954 4.120 -0.000 0.000 0.306 26 V C 0.454 176.546 176.094 -0.003 0.000 1.077 26 V CA 0.424 62.722 62.300 -0.002 0.000 1.224 26 V CB 0.497 32.318 31.823 -0.003 0.000 0.879 26 V HN 0.273 nan 8.190 nan 0.000 0.494 27 L N 5.649 126.870 121.223 -0.002 0.000 2.449 27 L HA 0.242 4.582 4.340 -0.000 0.000 0.255 27 L C 0.985 177.854 176.870 -0.002 0.000 1.167 27 L CA -0.146 54.693 54.840 -0.002 0.000 1.090 27 L CB 0.542 42.600 42.059 -0.001 0.000 1.385 27 L HN 0.876 nan 8.230 nan 0.000 0.411 28 T N 2.711 117.263 114.554 -0.003 0.000 2.708 28 T HA 0.132 4.482 4.350 -0.000 0.000 0.271 28 T C 0.985 175.684 174.700 -0.002 0.000 0.985 28 T CA 0.235 62.333 62.100 -0.003 0.000 1.229 28 T CB -0.186 68.679 68.868 -0.004 0.000 0.934 28 T HN 0.723 nan 8.240 nan 0.000 0.522 29 G N 3.546 112.345 108.800 -0.001 0.000 2.716 29 G HA2 0.269 4.229 3.960 -0.000 0.000 0.251 29 G HA3 0.269 4.229 3.960 -0.000 0.000 0.251 29 G C 0.078 174.978 174.900 -0.001 0.000 1.224 29 G CA -0.675 44.425 45.100 -0.001 0.000 0.891 29 G HN 0.769 nan 8.290 nan 0.000 0.561 30 S N -0.142 115.558 115.700 0.000 0.000 2.494 30 S HA 0.377 4.847 4.470 -0.000 0.000 0.312 30 S C 1.046 175.647 174.600 0.001 0.000 1.121 30 S CA -0.102 58.098 58.200 0.001 0.000 1.068 30 S CB -0.249 62.952 63.200 0.002 0.000 1.141 30 S HN 0.972 nan 8.310 nan 0.000 0.527 31 A N 4.334 127.155 122.820 0.001 0.000 2.810 31 A HA 0.546 4.866 4.320 -0.000 0.000 0.247 31 A C 1.331 178.917 177.584 0.002 0.000 1.576 31 A CA 0.292 52.330 52.037 0.001 0.000 1.294 31 A CB -1.573 17.427 19.000 -0.000 0.000 0.976 31 A HN 2.033 nan 8.150 nan 0.000 0.631 32 A N -2.418 120.404 122.820 0.003 0.000 2.925 32 A HA 0.110 4.430 4.320 -0.000 0.000 0.265 32 A C 0.756 178.344 177.584 0.006 0.000 1.419 32 A CA 1.101 53.141 52.037 0.005 0.000 0.807 32 A CB -2.008 16.996 19.000 0.006 0.000 1.043 32 A HN 2.281 nan 8.150 nan 0.000 0.600 33 A N -1.221 121.602 122.820 0.005 0.000 2.373 33 A HA 0.946 5.266 4.320 -0.000 0.000 0.291 33 A C 0.123 177.710 177.584 0.006 0.000 1.171 33 A CA 0.297 52.337 52.037 0.004 0.000 0.922 33 A CB 0.894 19.893 19.000 -0.001 0.000 1.400 33 A HN 1.040 nan 8.150 nan 0.000 0.474 34 K N -1.199 119.204 120.400 0.005 0.000 2.197 34 K HA 0.681 5.001 4.320 -0.000 0.000 0.247 34 K C -0.436 176.161 176.600 -0.005 0.000 1.077 34 K CA -0.242 56.051 56.287 0.010 0.000 0.882 34 K CB 1.789 34.305 32.500 0.027 0.000 1.396 34 K HN 0.752 nan 8.250 nan 0.000 0.482 35 S N -1.367 114.332 115.700 -0.001 0.000 2.578 35 S HA 0.478 4.948 4.470 -0.000 0.000 0.301 35 S C 0.131 174.675 174.600 -0.094 0.000 1.091 35 S CA -0.016 58.163 58.200 -0.035 0.000 1.032 35 S CB 0.885 64.080 63.200 -0.009 0.000 1.064 35 S HN 0.672 nan 8.310 nan 0.000 0.508 36 T N 0.737 115.154 114.554 -0.229 0.000 2.975 36 T HA 0.403 4.753 4.350 -0.000 0.000 0.261 36 T C 0.436 174.652 174.700 -0.807 0.000 0.984 36 T CA -0.313 61.430 62.100 -0.595 0.000 0.911 36 T CB 0.060 68.646 68.868 -0.470 0.000 1.127 36 T HN 0.419 nan 8.240 nan 0.000 0.514 37 R N 1.206 121.512 120.500 -0.324 0.000 2.560 37 R HA 0.794 5.134 4.340 -0.000 0.000 0.270 37 R C 0.551 176.879 176.300 0.046 0.000 1.074 37 R CA 0.416 56.419 56.100 -0.162 0.000 1.140 37 R CB 0.857 31.113 30.300 -0.074 0.000 1.073 37 R HN 0.487 nan 8.270 nan 0.000 0.527 38 G N -0.503 108.384 108.800 0.146 0.000 2.608 38 G HA2 0.387 4.347 3.960 -0.000 0.000 0.291 38 G HA3 0.387 4.347 3.960 -0.000 0.000 0.291 38 G C -1.674 173.301 174.900 0.126 0.000 1.425 38 G CA -0.558 44.669 45.100 0.211 0.000 0.787 38 G HN 0.444 nan 8.290 nan 0.000 0.484 39 E N 0.059 120.312 120.200 0.088 0.000 2.187 39 E HA 0.532 4.882 4.350 -0.000 0.000 0.268 39 E C -0.367 176.255 176.600 0.038 0.000 0.896 39 E CA -0.645 55.787 56.400 0.054 0.000 0.766 39 E CB 2.159 31.880 29.700 0.036 0.000 1.142 39 E HN 0.288 nan 8.360 nan 0.000 0.408 40 V N 6.005 125.938 119.914 0.031 0.000 2.655 40 V HA -0.011 4.109 4.120 -0.000 0.000 0.300 40 V C 1.051 177.149 176.094 0.006 0.000 1.044 40 V CA 0.608 62.917 62.300 0.015 0.000 1.095 40 V CB 0.744 32.577 31.823 0.016 0.000 0.952 40 V HN 0.783 nan 8.190 nan 0.000 0.485 41 L N 2.987 124.207 121.223 -0.005 0.000 2.641 41 L HA 0.562 4.902 4.340 -0.000 0.000 0.207 41 L C 0.811 177.674 176.870 -0.011 0.000 1.049 41 L CA 0.592 55.427 54.840 -0.008 0.000 0.866 41 L CB 0.133 42.184 42.059 -0.013 0.000 1.264 41 L HN 0.686 nan 8.230 nan 0.000 0.483 42 A N 0.228 123.037 122.820 -0.018 0.000 2.435 42 A HA 0.743 5.063 4.320 -0.000 0.000 0.304 42 A C -1.208 176.365 177.584 -0.019 0.000 1.064 42 A CA -0.364 51.661 52.037 -0.019 0.000 0.727 42 A CB 2.053 21.036 19.000 -0.028 0.000 1.284 42 A HN -0.136 nan 8.150 nan 0.000 0.415 43 V N 1.664 121.570 119.914 -0.013 0.000 2.443 43 V HA 0.594 4.714 4.120 -0.000 0.000 0.293 43 V C 0.930 177.022 176.094 -0.003 0.000 1.021 43 V CA -0.236 62.060 62.300 -0.006 0.000 0.848 43 V CB 1.343 33.167 31.823 0.002 0.000 0.998 43 V HN 1.274 nan 8.190 nan 0.000 0.424 44 G N 3.093 111.891 108.800 -0.003 0.000 2.636 44 G HA2 0.130 4.090 3.960 -0.000 0.000 0.246 44 G HA3 0.130 4.090 3.960 -0.000 0.000 0.246 44 G C 0.863 175.790 174.900 0.046 0.000 1.216 44 G CA -0.289 44.816 45.100 0.009 0.000 0.854 44 G HN 0.679 nan 8.290 nan 0.000 0.572 45 N N 0.655 119.401 118.700 0.078 0.000 2.023 45 N HA -0.091 4.649 4.740 -0.000 0.000 0.200 45 N C 1.139 176.687 175.510 0.063 0.000 1.048 45 N CA 1.955 55.049 53.050 0.074 0.000 0.872 45 N CB -0.452 38.095 38.487 0.099 0.000 1.070 45 N HN 0.995 nan 8.380 nan 0.000 0.441 46 G N -1.108 107.747 108.800 0.092 0.000 2.340 46 G HA2 0.182 4.142 3.960 -0.000 0.000 0.300 46 G HA3 0.182 4.142 3.960 -0.000 0.000 0.300 46 G C -1.181 173.737 174.900 0.029 0.000 1.488 46 G CA -0.809 44.322 45.100 0.052 0.000 0.878 46 G HN 0.293 nan 8.290 nan 0.000 0.618 47 R N -0.380 120.128 120.500 0.013 0.000 2.758 47 R HA 0.233 4.573 4.340 -0.000 0.000 0.263 47 R C 0.338 176.582 176.300 -0.093 0.000 1.010 47 R CA 0.234 56.320 56.100 -0.023 0.000 1.114 47 R CB 0.063 30.360 30.300 -0.006 0.000 0.985 47 R HN 0.428 nan 8.270 nan 0.000 0.439 48 I N 3.865 124.347 120.570 -0.147 0.000 4.154 48 I HA 0.061 4.231 4.170 -0.000 0.000 0.334 48 I C 0.317 176.380 176.117 -0.090 0.000 1.371 48 I CA -0.355 60.852 61.300 -0.157 0.000 1.110 48 I CB 0.257 38.092 38.000 -0.276 0.000 1.085 48 I HN 0.451 nan 8.210 nan 0.000 0.398 49 L N 1.899 123.087 121.223 -0.060 0.000 2.517 49 L HA -0.119 4.221 4.340 -0.000 0.000 0.294 49 L C 1.322 178.175 176.870 -0.029 0.000 1.264 49 L CA 0.908 55.727 54.840 -0.035 0.000 0.839 49 L CB -0.034 42.014 42.059 -0.019 0.000 1.098 49 L HN 0.389 nan 8.230 nan 0.000 0.525 50 E N 1.449 121.636 120.200 -0.021 0.000 2.586 50 E HA -0.378 3.972 4.350 -0.000 0.000 0.259 50 E C 0.914 177.502 176.600 -0.019 0.000 1.107 50 E CA 0.682 57.072 56.400 -0.016 0.000 0.754 50 E CB -0.575 29.117 29.700 -0.013 0.000 1.335 50 E HN 0.910 nan 8.360 nan 0.000 0.411 51 N N -1.277 117.408 118.700 -0.025 0.000 3.453 51 N HA -0.281 4.459 4.740 -0.000 0.000 0.211 51 N C 0.489 175.984 175.510 -0.025 0.000 0.161 51 N CA 2.863 55.898 53.050 -0.025 0.000 3.223 51 N CB -1.646 36.831 38.487 -0.018 0.000 1.140 51 N HN 0.614 nan 8.380 nan 0.000 0.327 52 G N 0.946 109.735 108.800 -0.019 0.000 2.138 52 G HA2 0.297 4.257 3.960 -0.000 0.000 0.263 52 G HA3 0.297 4.257 3.960 -0.000 0.000 0.263 52 G C -0.154 174.734 174.900 -0.019 0.000 1.103 52 G CA 1.000 46.090 45.100 -0.016 0.000 1.014 52 G HN 0.850 nan 8.290 nan 0.000 0.418 53 E N -0.115 120.073 120.200 -0.020 0.000 9.212 53 E HA -0.214 4.136 4.350 -0.000 0.000 0.454 53 E C -0.259 176.322 176.600 -0.031 0.000 1.405 53 E CA 1.033 57.420 56.400 -0.022 0.000 2.440 53 E CB -0.546 29.145 29.700 -0.015 0.000 1.035 53 E HN 0.643 nan 8.360 nan 0.000 0.400 54 V N 1.782 121.678 119.914 -0.030 0.000 2.320 54 V HA 0.174 4.294 4.120 -0.000 0.000 0.268 54 V C -0.146 175.934 176.094 -0.024 0.000 1.021 54 V CA -0.747 61.529 62.300 -0.041 0.000 0.813 54 V CB 0.779 32.572 31.823 -0.050 0.000 1.054 54 V HN 0.558 nan 8.190 nan 0.000 0.444 55 K N 4.464 124.852 120.400 -0.020 0.000 2.491 55 K HA 0.120 4.440 4.320 -0.000 0.000 0.279 55 K C -2.356 174.243 176.600 -0.002 0.000 1.026 55 K CA -0.632 55.649 56.287 -0.009 0.000 1.070 55 K CB 0.445 32.941 32.500 -0.007 0.000 0.887 55 K HN 0.323 nan 8.250 nan 0.000 0.481 56 P HA 0.062 nan 4.420 nan 0.000 0.272 56 P C -0.217 177.091 177.300 0.013 0.000 1.254 56 P CA -0.321 62.785 63.100 0.010 0.000 0.795 56 P CB 0.619 32.323 31.700 0.008 0.000 1.022 57 L N 0.899 122.132 121.223 0.016 0.000 2.309 57 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 57 L C 0.967 177.845 176.870 0.014 0.000 1.036 57 L CA -0.306 54.544 54.840 0.017 0.000 0.806 57 L CB 0.646 42.716 42.059 0.019 0.000 1.220 57 L HN 0.213 nan 8.230 nan 0.000 0.429 58 D N 0.671 121.080 120.400 0.015 0.000 2.378 58 D HA -0.017 4.623 4.640 -0.000 0.000 0.227 58 D C 0.186 176.495 176.300 0.015 0.000 1.012 58 D CA 0.513 54.522 54.000 0.014 0.000 0.905 58 D CB 0.119 40.928 40.800 0.015 0.000 0.895 58 D HN 0.230 nan 8.370 nan 0.000 0.532 59 V N -1.000 118.924 119.914 0.016 0.000 2.378 59 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 59 V C -0.149 175.953 176.094 0.013 0.000 1.016 59 V CA -1.312 60.998 62.300 0.017 0.000 0.840 59 V CB 1.369 33.204 31.823 0.021 0.000 0.994 59 V HN -0.022 nan 8.190 nan 0.000 0.431 60 K N 3.722 124.129 120.400 0.012 0.000 2.218 60 K HA 0.594 4.914 4.320 -0.000 0.000 0.276 60 K C -0.371 176.235 176.600 0.010 0.000 1.022 60 K CA -0.692 55.601 56.287 0.010 0.000 0.946 60 K CB 1.623 34.128 32.500 0.009 0.000 1.000 60 K HN 0.502 nan 8.250 nan 0.000 0.468 61 V N 2.742 122.660 119.914 0.007 0.000 2.539 61 V HA 0.058 4.178 4.120 -0.000 0.000 0.300 61 V C 1.481 177.579 176.094 0.007 0.000 1.019 61 V CA 1.762 64.066 62.300 0.005 0.000 1.160 61 V CB -0.260 31.564 31.823 0.002 0.000 0.901 61 V HN 1.186 nan 8.190 nan 0.000 0.481 62 G N 3.496 112.302 108.800 0.010 0.000 2.238 62 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 62 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 62 G C -0.016 174.894 174.900 0.016 0.000 0.996 62 G CA -0.072 45.035 45.100 0.012 0.000 0.632 62 G HN 0.652 nan 8.290 nan 0.000 0.503 63 D N 0.595 121.006 120.400 0.018 0.000 2.443 63 D HA 0.203 4.843 4.640 -0.000 0.000 0.234 63 D C 0.941 177.259 176.300 0.030 0.000 1.172 63 D CA 0.573 54.586 54.000 0.022 0.000 0.878 63 D CB 0.720 41.534 40.800 0.025 0.000 1.204 63 D HN 0.367 nan 8.370 nan 0.000 0.453 64 I N 1.779 122.366 120.570 0.027 0.000 2.315 64 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 64 I C 0.458 176.596 176.117 0.036 0.000 1.006 64 I CA -0.550 60.768 61.300 0.030 0.000 1.265 64 I CB 1.041 39.052 38.000 0.018 0.000 1.387 64 I HN 0.079 nan 8.210 nan 0.000 0.475 65 V N 4.846 124.795 119.914 0.058 0.000 3.160 65 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 65 V C -0.692 175.434 176.094 0.054 0.000 1.181 65 V CA -0.852 61.487 62.300 0.065 0.000 1.047 65 V CB 2.454 34.335 31.823 0.097 0.000 1.068 65 V HN 0.503 nan 8.190 nan 0.000 0.441 66 I N 2.087 122.671 120.570 0.024 0.000 2.530 66 I HA 0.779 4.949 4.170 -0.000 0.000 0.297 66 I C -0.803 175.311 176.117 -0.005 0.000 1.011 66 I CA -0.445 60.797 61.300 -0.097 0.000 1.107 66 I CB 1.895 39.837 38.000 -0.097 0.000 1.285 66 I HN 0.869 nan 8.210 nan 0.000 0.436 67 F N 2.805 122.757 119.950 0.003 0.000 2.662 67 F HA 0.492 5.019 4.527 0.000 0.000 0.312 67 F C -0.942 174.862 175.800 0.006 0.000 1.113 67 F CA -1.223 56.779 58.000 0.004 0.000 0.951 67 F CB 1.092 40.093 39.000 0.001 0.000 1.344 67 F HN 0.306 nan 8.300 nan 0.000 0.462 68 N N 1.877 120.780 118.700 0.338 0.000 2.462 68 N HA 0.044 4.784 4.740 -0.000 0.000 0.242 68 N C -1.136 174.604 175.510 0.384 0.000 1.010 68 N CA -0.040 53.150 53.050 0.232 0.000 0.939 68 N CB 0.611 39.179 38.487 0.134 0.000 1.127 68 N HN 0.808 nan 8.380 nan 0.000 0.509 69 D N 3.357 124.009 120.400 0.421 0.000 2.498 69 D HA 0.162 4.802 4.640 -0.000 0.000 0.229 69 D C 0.331 176.739 176.300 0.181 0.000 1.188 69 D CA 0.029 54.254 54.000 0.375 0.000 1.028 69 D CB -0.049 41.000 40.800 0.414 0.000 1.087 69 D HN 0.706 nan 8.370 nan 0.000 0.510 70 G N 1.852 110.733 108.800 0.134 0.000 2.940 70 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.164 70 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.164 70 G C 0.469 175.450 174.900 0.135 0.000 1.326 70 G CA -0.264 44.911 45.100 0.126 0.000 1.020 70 G HN 0.404 nan 8.290 nan 0.000 0.586 71 Y N 0.949 121.260 120.300 0.018 0.000 2.130 71 Y HA 0.070 4.620 4.550 -0.000 0.000 0.287 71 Y C 2.777 178.673 175.900 -0.006 0.000 1.124 71 Y CA 2.090 60.194 58.100 0.006 0.000 1.118 71 Y CB -0.757 37.707 38.460 0.006 0.000 0.994 71 Y HN 0.380 nan 8.280 nan 0.000 0.497 72 G N 0.450 109.195 108.800 -0.093 0.000 2.581 72 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 72 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 72 G C 0.461 175.231 174.900 -0.218 0.000 1.094 72 G CA 1.047 46.032 45.100 -0.191 0.000 0.736 72 G HN 0.215 nan 8.290 nan 0.000 0.588 73 V N 1.032 120.840 119.914 -0.176 0.000 2.583 73 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 73 V C 0.045 176.022 176.094 -0.195 0.000 1.051 73 V CA -0.225 61.964 62.300 -0.186 0.000 1.010 73 V CB 1.423 33.146 31.823 -0.168 0.000 0.988 73 V HN 0.158 nan 8.190 nan 0.000 0.478 74 K N 2.089 122.381 120.400 -0.180 0.000 2.372 74 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 74 K C -0.711 175.820 176.600 -0.114 0.000 1.055 74 K CA -0.756 55.442 56.287 -0.148 0.000 0.879 74 K CB 1.968 34.377 32.500 -0.152 0.000 1.384 74 K HN 0.586 nan 8.250 nan 0.000 0.465 75 S N -0.074 115.575 115.700 -0.084 0.000 2.540 75 S HA 0.592 5.062 4.470 -0.000 0.000 0.275 75 S C -1.331 173.239 174.600 -0.050 0.000 1.123 75 S CA -0.515 57.647 58.200 -0.063 0.000 0.907 75 S CB 1.212 64.387 63.200 -0.042 0.000 1.081 75 S HN 0.434 nan 8.310 nan 0.000 0.476 76 E N 1.243 121.416 120.200 -0.045 0.000 2.433 76 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 76 E C -1.551 175.033 176.600 -0.027 0.000 0.960 76 E CA -0.774 55.605 56.400 -0.036 0.000 0.866 76 E CB 1.547 31.223 29.700 -0.041 0.000 1.615 76 E HN 0.413 nan 8.360 nan 0.000 0.442 77 K N 1.072 121.458 120.400 -0.023 0.000 2.604 77 K HA 0.431 4.751 4.320 -0.000 0.000 0.247 77 K C -1.529 175.061 176.600 -0.017 0.000 0.956 77 K CA -0.289 55.988 56.287 -0.017 0.000 0.896 77 K CB 0.306 32.798 32.500 -0.013 0.000 1.131 77 K HN 0.216 nan 8.250 nan 0.000 0.440 78 I N 4.044 124.604 120.570 -0.017 0.000 2.354 78 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 78 I C -0.172 175.938 176.117 -0.012 0.000 1.007 78 I CA -0.019 61.271 61.300 -0.016 0.000 1.167 78 I CB 1.504 39.493 38.000 -0.019 0.000 1.320 78 I HN 0.724 nan 8.210 nan 0.000 0.458 79 D N 4.340 124.734 120.400 -0.010 0.000 3.076 79 D HA -0.263 4.377 4.640 -0.000 0.000 0.218 79 D C 0.323 176.620 176.300 -0.006 0.000 1.156 79 D CA 0.936 54.931 54.000 -0.008 0.000 0.921 79 D CB -0.811 39.985 40.800 -0.007 0.000 1.113 79 D HN 0.895 nan 8.370 nan 0.000 0.418 80 N N 0.006 118.701 118.700 -0.007 0.000 2.924 80 N HA -0.184 4.556 4.740 -0.000 0.000 0.246 80 N C -1.108 174.399 175.510 -0.005 0.000 1.120 80 N CA 1.145 54.191 53.050 -0.006 0.000 0.691 80 N CB -0.586 37.898 38.487 -0.004 0.000 1.036 80 N HN 0.401 nan 8.380 nan 0.000 0.557 81 E N 0.271 120.467 120.200 -0.006 0.000 2.317 81 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 81 E C -0.655 175.940 176.600 -0.008 0.000 0.885 81 E CA -0.653 55.744 56.400 -0.005 0.000 0.760 81 E CB 1.025 30.723 29.700 -0.004 0.000 1.227 81 E HN 0.075 nan 8.360 nan 0.000 0.434 82 E N 0.917 121.114 120.200 -0.005 0.000 2.373 82 E HA 0.357 4.707 4.350 -0.000 0.000 0.267 82 E C -0.380 176.212 176.600 -0.013 0.000 1.032 82 E CA -0.216 56.180 56.400 -0.008 0.000 0.889 82 E CB 1.109 30.809 29.700 0.000 0.000 0.984 82 E HN 0.355 nan 8.360 nan 0.000 0.425 83 V N -0.337 119.561 119.914 -0.026 0.000 3.087 83 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 83 V C -1.068 174.986 176.094 -0.067 0.000 1.187 83 V CA -1.157 61.119 62.300 -0.040 0.000 0.999 83 V CB 1.690 33.489 31.823 -0.040 0.000 1.049 83 V HN 0.320 nan 8.190 nan 0.000 0.431 84 L N 3.319 124.482 121.223 -0.100 0.000 2.342 84 L HA 0.710 5.050 4.340 -0.000 0.000 0.271 84 L C -0.396 176.371 176.870 -0.172 0.000 1.008 84 L CA -0.514 54.231 54.840 -0.159 0.000 0.818 84 L CB 1.825 43.730 42.059 -0.257 0.000 1.296 84 L HN 0.616 nan 8.230 nan 0.000 0.427 85 I N 4.525 124.990 120.570 -0.175 0.000 2.439 85 I HA 0.537 4.707 4.170 -0.000 0.000 0.283 85 I C -0.414 175.601 176.117 -0.171 0.000 1.023 85 I CA -0.342 60.865 61.300 -0.156 0.000 1.100 85 I CB 1.298 39.222 38.000 -0.126 0.000 1.238 85 I HN 0.596 nan 8.210 nan 0.000 0.445 86 M N 3.914 123.417 119.600 -0.161 0.000 2.716 86 M HA 0.615 5.095 4.480 -0.000 0.000 0.278 86 M C -0.668 175.581 176.300 -0.085 0.000 1.281 86 M CA -0.640 54.579 55.300 -0.136 0.000 0.814 86 M CB 1.689 34.189 32.600 -0.166 0.000 1.719 86 M HN 0.407 nan 8.290 nan 0.000 0.457 87 S N -0.764 114.905 115.700 -0.052 0.000 2.646 87 S HA 0.294 4.764 4.470 -0.000 0.000 0.276 87 S C 0.732 175.327 174.600 -0.008 0.000 1.222 87 S CA 0.053 58.241 58.200 -0.020 0.000 1.014 87 S CB 1.697 64.897 63.200 0.001 0.000 0.991 87 S HN 0.871 nan 8.310 nan 0.000 0.533 88 E N 1.365 121.569 120.200 0.006 0.000 2.233 88 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 88 E C 1.637 178.252 176.600 0.024 0.000 1.004 88 E CA 1.584 57.993 56.400 0.016 0.000 0.819 88 E CB -0.375 29.337 29.700 0.020 0.000 0.738 88 E HN 0.737 nan 8.360 nan 0.000 0.478 89 S N 1.269 116.982 115.700 0.022 0.000 2.377 89 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 89 S C 1.462 176.086 174.600 0.040 0.000 1.042 89 S CA 1.683 59.900 58.200 0.029 0.000 1.086 89 S CB -0.584 62.632 63.200 0.026 0.000 0.995 89 S HN 0.400 nan 8.310 nan 0.000 0.428 90 D N 1.174 121.597 120.400 0.038 0.000 2.228 90 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 90 D C 0.593 176.960 176.300 0.113 0.000 0.988 90 D CA 0.599 54.638 54.000 0.065 0.000 0.864 90 D CB -0.465 40.353 40.800 0.030 0.000 0.928 90 D HN 0.405 nan 8.370 nan 0.000 0.469 91 I N 1.308 121.934 120.570 0.093 0.000 2.533 91 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 91 I C 1.443 177.614 176.117 0.090 0.000 1.109 91 I CA -0.207 61.169 61.300 0.125 0.000 1.412 91 I CB 1.106 39.160 38.000 0.091 0.000 1.396 91 I HN -0.145 nan 8.210 nan 0.000 0.543 92 L N 5.809 127.086 121.223 0.091 0.000 2.262 92 L HA 0.376 4.716 4.340 -0.000 0.000 0.197 92 L C 0.962 177.853 176.870 0.035 0.000 1.073 92 L CA 0.420 55.291 54.840 0.052 0.000 0.800 92 L CB -0.234 41.848 42.059 0.037 0.000 0.987 92 L HN 0.743 nan 8.230 nan 0.000 0.470 93 A N -0.457 122.382 122.820 0.032 0.000 2.525 93 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 93 A C -1.398 176.201 177.584 0.025 0.000 1.268 93 A CA -0.437 51.612 52.037 0.021 0.000 0.712 93 A CB 1.554 20.558 19.000 0.007 0.000 1.320 93 A HN 0.016 nan 8.150 nan 0.000 0.456 94 I N 0.527 121.107 120.570 0.016 0.000 2.548 94 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 94 I C -1.042 175.080 176.117 0.009 0.000 1.103 94 I CA -0.821 60.489 61.300 0.017 0.000 1.049 94 I CB 2.092 40.104 38.000 0.019 0.000 1.232 94 I HN 0.317 nan 8.210 nan 0.000 0.429 95 V N 6.261 126.178 119.914 0.006 0.000 2.508 95 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 95 V C 0.345 176.441 176.094 0.004 0.000 1.041 95 V CA 0.127 62.427 62.300 0.001 0.000 1.016 95 V CB 0.705 32.526 31.823 -0.003 0.000 0.984 95 V HN 0.803 nan 8.190 nan 0.000 0.478 96 E N 2.877 123.078 120.200 0.002 0.000 2.957 96 E HA 0.753 5.103 4.350 -0.000 0.000 0.169 96 E C 0.451 177.052 176.600 0.001 0.000 0.757 96 E CA -0.563 55.839 56.400 0.003 0.000 1.082 96 E CB 0.617 30.320 29.700 0.004 0.000 1.896 96 E HN 0.829 nan 8.360 nan 0.000 0.365 97 A N 0.000 122.821 122.820 0.001 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.001 0.000 0.836 97 A CB 0.000 19.000 19.000 0.000 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486