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 1mda_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATIPSESPFA AAEVADGAIV VDIAKMKYET PELHVKVGDT VTWINREAMP DATA SEQUENCE HNVHFVAGVL GEAALKGPMM KKEQAYSLTF TEAGTYDYHC TPHPFMRGKV DATA SEQUENCE VVE 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.572 177.584 -0.020 0.000 1.274 3 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 3 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 4 T N -0.854 113.686 114.554 -0.023 0.000 2.993 4 T HA 0.655 5.005 4.350 0.000 0.000 0.312 4 T C -0.117 174.567 174.700 -0.027 0.000 1.115 4 T CA 0.292 62.379 62.100 -0.022 0.000 1.027 4 T CB 0.966 69.830 68.868 -0.006 0.000 1.116 4 T HN 2.615 nan 8.240 nan 0.000 0.464 5 I N 0.941 121.484 120.570 -0.045 0.000 7.386 5 I HA -0.087 4.083 4.170 0.000 0.000 0.126 5 I C -3.587 172.410 176.117 -0.199 0.000 1.839 5 I CA -0.280 60.987 61.300 -0.055 0.000 2.038 5 I CB -0.573 37.469 38.000 0.071 0.000 3.643 5 I HN 0.666 nan 8.210 nan 0.000 0.169 6 P HA 0.406 nan 4.420 nan 0.000 0.307 6 P C -0.824 176.294 177.300 -0.304 0.000 1.196 6 P CA -0.273 62.658 63.100 -0.282 0.000 1.317 6 P CB 1.500 33.066 31.700 -0.222 0.000 1.971 7 S N -0.196 115.388 115.700 -0.193 0.000 2.688 7 S HA -0.167 4.303 4.470 0.000 0.000 0.324 7 S C 1.208 175.703 174.600 -0.176 0.000 1.240 7 S CA 0.821 58.934 58.200 -0.145 0.000 1.011 7 S CB -0.215 62.925 63.200 -0.100 0.000 0.676 7 S HN 0.431 nan 8.310 nan 0.000 0.454 8 E N 0.936 121.075 120.200 -0.102 0.000 2.046 8 E HA 0.202 4.552 4.350 0.000 0.000 0.199 8 E C 0.860 177.407 176.600 -0.088 0.000 0.948 8 E CA 0.694 57.039 56.400 -0.092 0.000 0.876 8 E CB 0.087 29.782 29.700 -0.009 0.000 0.901 8 E HN 0.722 nan 8.360 nan 0.000 0.479 9 S N -0.562 115.166 115.700 0.046 0.000 3.736 9 S HA -0.127 4.343 4.470 0.000 0.000 0.635 9 S C -2.642 172.147 174.600 0.314 0.000 2.177 9 S CA 0.118 58.373 58.200 0.092 0.000 2.442 9 S CB -2.001 61.196 63.200 -0.005 0.000 0.329 9 S HN 0.210 nan 8.310 nan 0.000 1.710 10 P HA 0.732 nan 4.420 nan 0.000 0.284 10 P C -0.966 176.823 177.300 0.816 0.000 1.292 10 P CA -0.371 63.099 63.100 0.617 0.000 0.800 10 P CB 0.131 31.975 31.700 0.241 0.000 1.188 11 F N -0.842 119.253 119.950 0.241 0.000 2.872 11 F HA 0.581 5.108 4.527 -0.000 0.000 0.365 11 F C -0.060 175.826 175.800 0.143 0.000 1.296 11 F CA -1.287 56.886 58.000 0.288 0.000 1.199 11 F CB -0.356 38.737 39.000 0.155 0.000 1.687 11 F HN 0.572 nan 8.300 nan 0.000 0.604 12 A N 1.057 124.067 122.820 0.317 0.000 2.432 12 A HA 0.443 4.763 4.320 0.000 0.000 0.685 12 A C -0.084 177.583 177.584 0.137 0.000 0.141 12 A CA 0.044 52.197 52.037 0.194 0.000 0.039 12 A CB -1.327 17.768 19.000 0.158 0.000 3.967 12 A HN 2.443 nan 8.150 nan 0.000 0.547 13 A N 0.907 123.795 122.820 0.114 0.000 2.317 13 A HA 1.055 5.375 4.320 0.000 0.000 0.291 13 A C 0.063 177.697 177.584 0.084 0.000 1.003 13 A CA 0.723 52.809 52.037 0.081 0.000 0.557 13 A CB -1.013 18.036 19.000 0.082 0.000 1.504 13 A HN 2.791 nan 8.150 nan 0.000 0.616 14 A N -0.345 122.515 122.820 0.066 0.000 2.519 14 A HA 0.568 4.888 4.320 0.000 0.000 0.236 14 A C -0.550 177.066 177.584 0.053 0.000 0.875 14 A CA 0.621 52.699 52.037 0.068 0.000 1.172 14 A CB -0.188 18.852 19.000 0.066 0.000 1.211 14 A HN 0.862 nan 8.150 nan 0.000 0.454 15 E N -0.121 120.107 120.200 0.046 0.000 2.175 15 E HA 0.573 4.923 4.350 0.000 0.000 0.278 15 E C 0.695 177.313 176.600 0.029 0.000 0.969 15 E CA -0.702 55.718 56.400 0.033 0.000 0.796 15 E CB 1.839 31.555 29.700 0.026 0.000 1.104 15 E HN -0.035 nan 8.360 nan 0.000 0.395 16 V N 1.511 121.438 119.914 0.022 0.000 2.149 16 V HA 0.113 4.233 4.120 0.000 0.000 0.128 16 V C 0.853 176.952 176.094 0.009 0.000 0.740 16 V CA 1.887 64.194 62.300 0.012 0.000 1.267 16 V CB -0.213 31.614 31.823 0.006 0.000 0.762 16 V HN 1.001 nan 8.190 nan 0.000 0.433 17 A N -1.478 121.344 122.820 0.004 0.000 4.628 17 A HA 0.290 4.610 4.320 0.000 0.000 0.224 17 A C 0.430 178.014 177.584 -0.001 0.000 0.942 17 A CA 0.353 52.392 52.037 0.002 0.000 0.596 17 A CB -0.926 18.075 19.000 0.000 0.000 1.882 17 A HN 0.560 nan 8.150 nan 0.000 0.941 18 D N 1.208 121.606 120.400 -0.003 0.000 2.049 18 D HA 0.268 4.908 4.640 0.000 0.000 0.240 18 D C 1.425 177.720 176.300 -0.009 0.000 0.979 18 D CA 0.941 54.938 54.000 -0.005 0.000 0.915 18 D CB -1.596 39.201 40.800 -0.005 0.000 1.050 18 D HN 1.235 nan 8.370 nan 0.000 0.444 19 G N 0.295 109.088 108.800 -0.012 0.000 2.257 19 G HA2 0.293 4.253 3.960 0.000 0.000 0.235 19 G HA3 0.293 4.253 3.960 0.000 0.000 0.235 19 G C 0.686 175.572 174.900 -0.024 0.000 1.225 19 G CA 0.438 45.527 45.100 -0.018 0.000 0.878 19 G HN 0.537 nan 8.290 nan 0.000 0.505 20 A N 2.551 125.353 122.820 -0.030 0.000 3.141 20 A HA 0.567 4.887 4.320 0.000 0.000 0.158 20 A C 1.018 178.569 177.584 -0.054 0.000 1.606 20 A CA 0.648 52.661 52.037 -0.039 0.000 1.052 20 A CB -0.107 18.867 19.000 -0.043 0.000 1.645 20 A HN 1.430 nan 8.150 nan 0.000 0.778 21 I N -1.560 118.964 120.570 -0.076 0.000 6.196 21 I HA -0.115 4.055 4.170 0.000 0.000 0.126 21 I C -1.097 174.923 176.117 -0.161 0.000 1.822 21 I CA 0.247 61.480 61.300 -0.113 0.000 2.037 21 I CB -2.181 35.762 38.000 -0.095 0.000 3.452 21 I HN 0.848 nan 8.210 nan 0.000 0.169 22 V N 3.378 123.183 119.914 -0.182 0.000 2.610 22 V HA 0.461 4.581 4.120 0.000 0.000 0.288 22 V C 0.357 176.266 176.094 -0.309 0.000 1.055 22 V CA -0.969 61.181 62.300 -0.250 0.000 0.902 22 V CB 1.314 33.055 31.823 -0.136 0.000 1.030 22 V HN 0.384 nan 8.190 nan 0.000 0.448 23 V N 0.492 120.030 119.914 -0.627 0.000 2.901 23 V HA 0.414 4.534 4.120 0.000 0.000 0.307 23 V C 0.321 176.238 176.094 -0.295 0.000 1.084 23 V CA 0.765 62.687 62.300 -0.631 0.000 1.184 23 V CB 1.004 31.724 31.823 -1.838 0.000 0.941 23 V HN 0.984 nan 8.190 nan 0.000 0.493 24 D N 1.296 121.729 120.400 0.055 0.000 3.625 24 D HA 0.569 5.209 4.640 0.000 0.000 0.181 24 D C -0.633 175.822 176.300 0.258 0.000 1.109 24 D CA -0.145 53.931 54.000 0.128 0.000 1.379 24 D CB 1.420 42.261 40.800 0.070 0.000 1.015 24 D HN 0.489 nan 8.370 nan 0.000 0.231 25 I N -0.502 120.162 120.570 0.157 0.000 1.999 25 I HA 0.450 4.620 4.170 0.000 0.000 0.319 25 I C -1.463 174.683 176.117 0.047 0.000 2.694 25 I CA -0.053 61.301 61.300 0.089 0.000 0.958 25 I CB 0.671 38.730 38.000 0.098 0.000 2.060 25 I HN 0.690 nan 8.210 nan 0.000 0.670 26 A N 4.428 127.247 122.820 -0.001 0.000 2.321 26 A HA 0.424 4.744 4.320 0.000 0.000 0.293 26 A C 0.027 177.604 177.584 -0.011 0.000 0.978 26 A CA -0.057 51.990 52.037 0.016 0.000 0.550 26 A CB 0.058 19.074 19.000 0.027 0.000 1.505 26 A HN 0.757 nan 8.150 nan 0.000 0.588 27 K N 0.275 120.678 120.400 0.005 0.000 2.945 27 K HA -0.215 4.105 4.320 0.000 0.000 0.248 27 K C 0.188 176.778 176.600 -0.018 0.000 0.911 27 K CA 1.200 57.488 56.287 0.001 0.000 0.672 27 K CB -1.540 30.963 32.500 0.005 0.000 1.291 27 K HN 1.159 nan 8.250 nan 0.000 0.483 28 M N -0.856 118.716 119.600 -0.048 0.000 2.259 28 M HA -0.261 4.219 4.480 0.000 0.000 0.188 28 M C -0.548 175.640 176.300 -0.187 0.000 0.665 28 M CA 1.339 56.552 55.300 -0.144 0.000 0.464 28 M CB -1.531 31.036 32.600 -0.056 0.000 1.063 28 M HN 0.302 nan 8.290 nan 0.000 0.912 29 K N -0.226 120.044 120.400 -0.216 0.000 2.530 29 K HA 0.260 4.580 4.320 0.000 0.000 0.338 29 K C -0.915 175.637 176.600 -0.080 0.000 1.340 29 K CA -0.530 55.645 56.287 -0.186 0.000 1.096 29 K CB -1.076 31.410 32.500 -0.024 0.000 1.398 29 K HN 0.216 nan 8.250 nan 0.000 0.503 30 Y N 1.972 122.325 120.300 0.088 0.000 2.686 30 Y HA -0.188 4.362 4.550 -0.000 0.000 0.403 30 Y C 0.809 176.785 175.900 0.126 0.000 1.188 30 Y CA 0.804 59.019 58.100 0.192 0.000 1.611 30 Y CB -0.529 38.175 38.460 0.407 0.000 1.091 30 Y HN 0.456 nan 8.280 nan 0.000 0.497 31 E N 1.116 121.441 120.200 0.208 0.000 2.442 31 E HA -0.035 4.315 4.350 0.000 0.000 0.260 31 E C 0.637 177.311 176.600 0.123 0.000 1.148 31 E CA 0.534 57.007 56.400 0.123 0.000 0.976 31 E CB 0.145 29.890 29.700 0.075 0.000 0.967 31 E HN 0.653 nan 8.360 nan 0.000 0.454 32 T N 1.283 115.879 114.554 0.071 0.000 3.558 32 T HA -0.123 4.227 4.350 0.000 0.000 0.391 32 T C -1.728 173.018 174.700 0.078 0.000 0.766 32 T CA 0.464 62.590 62.100 0.043 0.000 1.951 32 T CB -1.264 67.604 68.868 -0.001 0.000 1.743 32 T HN 0.477 nan 8.240 nan 0.000 0.688 33 P HA -0.129 nan 4.420 nan 0.000 0.212 33 P C 0.561 177.930 177.300 0.114 0.000 1.178 33 P CA 1.283 64.482 63.100 0.165 0.000 0.915 33 P CB 0.150 31.933 31.700 0.138 0.000 0.788 34 E N 1.038 121.283 120.200 0.074 0.000 2.217 34 E HA 0.301 4.651 4.350 0.000 0.000 0.279 34 E C -0.590 176.038 176.600 0.047 0.000 1.068 34 E CA -0.655 55.797 56.400 0.087 0.000 0.882 34 E CB -0.149 29.604 29.700 0.089 0.000 1.039 34 E HN -0.020 nan 8.360 nan 0.000 0.418 35 L N 2.871 124.155 121.223 0.102 0.000 2.505 35 L HA 0.524 4.864 4.340 0.000 0.000 0.259 35 L C -1.655 175.329 176.870 0.190 0.000 0.952 35 L CA -0.914 53.920 54.840 -0.009 0.000 0.840 35 L CB 0.955 42.986 42.059 -0.046 0.000 1.358 35 L HN 0.515 nan 8.230 nan 0.000 0.409 36 H N 1.682 120.741 119.070 -0.019 0.000 2.502 36 H HA 0.924 5.480 4.556 0.000 0.000 0.338 36 H C -0.357 174.926 175.328 -0.075 0.000 1.155 36 H CA -1.044 54.983 56.048 -0.036 0.000 1.237 36 H CB 2.606 32.356 29.762 -0.020 0.000 1.534 36 H HN 0.635 nan 8.280 nan 0.000 0.523 37 V N 0.840 120.775 119.914 0.035 0.000 3.264 37 V HA 0.244 4.364 4.120 0.000 0.000 0.294 37 V C -0.981 175.067 176.094 -0.077 0.000 1.429 37 V CA -1.079 61.186 62.300 -0.058 0.000 1.053 37 V CB 2.840 34.574 31.823 -0.148 0.000 1.128 37 V HN 0.951 nan 8.190 nan 0.000 0.452 38 K N 2.778 123.140 120.400 -0.064 0.000 2.090 38 K HA 0.705 5.025 4.320 0.000 0.000 0.250 38 K C 0.221 176.785 176.600 -0.060 0.000 1.004 38 K CA -0.137 56.122 56.287 -0.046 0.000 0.919 38 K CB 1.713 34.200 32.500 -0.022 0.000 1.045 38 K HN 0.869 nan 8.250 nan 0.000 0.471 39 V N -0.674 119.224 119.914 -0.027 0.000 3.893 39 V HA 0.273 4.393 4.120 0.000 0.000 0.284 39 V C 0.771 176.876 176.094 0.020 0.000 1.040 39 V CA 0.182 62.483 62.300 0.002 0.000 1.050 39 V CB -0.873 30.969 31.823 0.031 0.000 1.209 39 V HN 1.146 nan 8.190 nan 0.000 0.457 40 G N 1.120 109.951 108.800 0.052 0.000 2.193 40 G HA2 -0.133 3.827 3.960 0.000 0.000 0.232 40 G HA3 -0.133 3.827 3.960 0.000 0.000 0.232 40 G C -0.609 174.318 174.900 0.045 0.000 0.628 40 G CA 0.994 46.123 45.100 0.048 0.000 1.056 40 G HN 1.340 nan 8.290 nan 0.000 0.328 41 D N -1.069 119.382 120.400 0.086 0.000 3.057 41 D HA 0.820 5.460 4.640 0.000 0.000 0.328 41 D C -0.080 176.288 176.300 0.113 0.000 1.317 41 D CA 0.625 54.672 54.000 0.078 0.000 0.973 41 D CB 1.618 42.448 40.800 0.051 0.000 1.424 41 D HN 0.781 nan 8.370 nan 0.000 0.569 42 T N -0.327 114.289 114.554 0.104 0.000 4.325 42 T HA 0.386 4.736 4.350 0.000 0.000 0.338 42 T C -1.665 173.045 174.700 0.017 0.000 0.768 42 T CA -0.740 61.401 62.100 0.068 0.000 0.932 42 T CB -0.674 68.194 68.868 -0.001 0.000 1.207 42 T HN 0.314 nan 8.240 nan 0.000 0.457 43 V N 3.047 122.975 119.914 0.024 0.000 2.509 43 V HA 0.718 4.838 4.120 0.000 0.000 0.284 43 V C 0.783 176.742 176.094 -0.226 0.000 1.047 43 V CA -0.628 61.559 62.300 -0.187 0.000 0.952 43 V CB 1.299 32.881 31.823 -0.401 0.000 0.988 43 V HN 0.881 nan 8.190 nan 0.000 0.469 44 T N 5.119 119.534 114.554 -0.231 0.000 2.767 44 T HA 0.335 4.685 4.350 0.000 0.000 0.288 44 T C -0.437 174.165 174.700 -0.164 0.000 0.963 44 T CA -0.072 61.967 62.100 -0.102 0.000 1.019 44 T CB 0.413 69.269 68.868 -0.021 0.000 0.923 44 T HN 0.654 nan 8.240 nan 0.000 0.468 45 W N 4.061 125.391 121.300 0.051 0.000 2.512 45 W HA 0.695 5.355 4.660 0.000 0.000 0.335 45 W C -0.076 176.515 176.519 0.120 0.000 1.088 45 W CA -0.919 56.485 57.345 0.098 0.000 1.236 45 W CB 1.147 30.681 29.460 0.124 0.000 1.307 45 W HN 0.464 nan 8.180 nan 0.000 0.567 46 I N 3.361 124.146 120.570 0.357 0.000 2.667 46 I HA 0.178 4.348 4.170 0.000 0.000 0.288 46 I C -1.071 175.173 176.117 0.210 0.000 1.267 46 I CA -0.594 60.850 61.300 0.240 0.000 1.055 46 I CB 1.587 39.682 38.000 0.160 0.000 1.294 46 I HN 0.197 nan 8.210 nan 0.000 0.429 47 N N 5.354 124.169 118.700 0.192 0.000 2.427 47 N HA 0.114 4.854 4.740 0.000 0.000 0.269 47 N C 0.558 176.145 175.510 0.129 0.000 1.235 47 N CA 0.252 53.408 53.050 0.177 0.000 0.934 47 N CB 0.884 39.468 38.487 0.162 0.000 1.121 47 N HN 0.600 nan 8.380 nan 0.000 0.480 48 R N 1.773 122.346 120.500 0.122 0.000 2.290 48 R HA 0.219 4.559 4.340 0.000 0.000 0.197 48 R C 0.024 176.372 176.300 0.079 0.000 0.913 48 R CA 0.295 56.447 56.100 0.087 0.000 1.040 48 R CB 0.164 30.510 30.300 0.076 0.000 0.992 48 R HN 0.626 nan 8.270 nan 0.000 0.500 49 E N -0.712 119.550 120.200 0.104 0.000 2.374 49 E HA 0.281 4.631 4.350 0.000 0.000 0.260 49 E C -0.601 176.033 176.600 0.058 0.000 1.101 49 E CA -0.057 56.400 56.400 0.095 0.000 0.907 49 E CB 1.180 30.969 29.700 0.148 0.000 1.014 49 E HN 0.193 nan 8.360 nan 0.000 0.427 50 A N 3.786 126.632 122.820 0.044 0.000 3.202 50 A HA 0.329 4.649 4.320 0.000 0.000 0.258 50 A C -0.085 177.502 177.584 0.004 0.000 1.572 50 A CA 0.140 52.190 52.037 0.021 0.000 1.241 50 A CB -0.780 18.232 19.000 0.021 0.000 1.127 50 A HN 0.550 nan 8.150 nan 0.000 0.648 51 M N 0.182 119.767 119.600 -0.026 0.000 2.439 51 M HA 0.222 4.702 4.480 0.000 0.000 0.209 51 M C -3.331 172.769 176.300 -0.335 0.000 0.906 51 M CA -0.704 54.519 55.300 -0.127 0.000 0.767 51 M CB 1.030 33.572 32.600 -0.096 0.000 2.350 51 M HN 0.056 nan 8.290 nan 0.000 0.455 52 P HA 0.438 nan 4.420 nan 0.000 0.273 52 P C -1.172 175.705 177.300 -0.705 0.000 1.250 52 P CA 0.370 63.282 63.100 -0.313 0.000 0.793 52 P CB 0.485 32.098 31.700 -0.144 0.000 1.011 53 H N -1.387 117.706 119.070 0.038 0.000 2.902 53 H HA 0.331 4.887 4.556 0.000 0.000 0.297 53 H C -0.416 174.896 175.328 -0.027 0.000 1.406 53 H CA -0.387 55.676 56.048 0.026 0.000 1.134 53 H CB 1.454 31.230 29.762 0.022 0.000 1.833 53 H HN 0.578 nan 8.280 nan 0.000 0.527 54 N N -0.407 118.360 118.700 0.111 0.000 2.853 54 N HA 0.350 5.090 4.740 0.000 0.000 0.258 54 N C -1.366 174.111 175.510 -0.055 0.000 1.444 54 N CA -0.576 52.457 53.050 -0.029 0.000 0.837 54 N CB 2.936 41.356 38.487 -0.112 0.000 1.489 54 N HN 0.327 nan 8.380 nan 0.000 0.529 55 V N 0.263 120.056 119.914 -0.203 0.000 2.340 55 V HA 0.381 4.501 4.120 0.000 0.000 0.277 55 V C -1.070 174.846 176.094 -0.297 0.000 1.017 55 V CA -0.461 61.615 62.300 -0.373 0.000 0.820 55 V CB 0.261 31.463 31.823 -1.036 0.000 1.028 55 V HN 0.854 nan 8.190 nan 0.000 0.436 56 H N 6.073 124.904 119.070 -0.398 0.000 2.551 56 H HA 0.434 4.990 4.556 0.000 0.000 0.321 56 H C -0.675 174.468 175.328 -0.309 0.000 1.028 56 H CA -0.585 55.255 56.048 -0.348 0.000 1.215 56 H CB 1.347 30.869 29.762 -0.400 0.000 1.414 56 H HN 0.578 nan 8.280 nan 0.000 0.480 57 F N 3.422 123.347 119.950 -0.042 0.000 2.052 57 F HA -0.031 4.496 4.527 -0.000 0.000 0.276 57 F C 1.104 176.828 175.800 -0.126 0.000 1.364 57 F CA 0.603 58.617 58.000 0.023 0.000 1.127 57 F CB -0.300 38.791 39.000 0.152 0.000 1.266 57 F HN 0.327 nan 8.300 nan 0.000 0.560 58 V N -2.404 117.696 119.914 0.310 0.000 6.997 58 V HA 0.728 4.848 4.120 0.000 0.000 0.248 58 V C -0.959 175.313 176.094 0.297 0.000 1.621 58 V CA -0.141 62.292 62.300 0.222 0.000 0.743 58 V CB 0.938 32.850 31.823 0.147 0.000 1.826 58 V HN 0.443 nan 8.190 nan 0.000 0.339 59 A N -0.572 122.367 122.820 0.199 0.000 3.189 59 A HA 0.616 4.936 4.320 0.000 0.000 0.213 59 A C 0.117 177.757 177.584 0.094 0.000 1.205 59 A CA 0.576 52.705 52.037 0.153 0.000 1.238 59 A CB -0.035 19.060 19.000 0.158 0.000 1.268 59 A HN 1.415 nan 8.150 nan 0.000 0.785 60 G N -0.762 108.087 108.800 0.081 0.000 4.163 60 G HA2 0.513 4.473 3.960 0.000 0.000 0.210 60 G HA3 0.513 4.473 3.960 0.000 0.000 0.210 60 G C -0.128 174.793 174.900 0.034 0.000 1.036 60 G CA 0.750 45.879 45.100 0.047 0.000 0.844 60 G HN 1.855 nan 8.290 nan 0.000 0.428 61 V N -1.673 118.275 119.914 0.057 0.000 2.567 61 V HA 0.813 4.933 4.120 0.000 0.000 0.298 61 V C 0.065 176.187 176.094 0.045 0.000 1.047 61 V CA -0.454 61.866 62.300 0.034 0.000 0.880 61 V CB 1.140 32.988 31.823 0.042 0.000 1.009 61 V HN 0.654 nan 8.190 nan 0.000 0.429 62 L N 4.300 125.543 121.223 0.033 0.000 2.448 62 L HA 0.256 4.596 4.340 0.000 0.000 0.471 62 L C 0.790 177.654 176.870 -0.009 0.000 0.781 62 L CA 1.181 56.026 54.840 0.008 0.000 2.190 62 L CB -1.029 40.926 42.059 -0.174 0.000 1.279 62 L HN 2.034 nan 8.230 nan 0.000 0.501 63 G N -0.878 107.927 108.800 0.009 0.000 2.348 63 G HA2 -0.080 3.880 3.960 0.000 0.000 0.199 63 G HA3 -0.080 3.880 3.960 0.000 0.000 0.199 63 G C -0.477 174.428 174.900 0.009 0.000 1.235 63 G CA 0.007 45.109 45.100 0.004 0.000 1.264 63 G HN 0.148 nan 8.290 nan 0.000 0.543 64 E N 0.091 120.295 120.200 0.005 0.000 2.961 64 E HA 0.636 4.986 4.350 0.000 0.000 0.254 64 E C 1.183 177.791 176.600 0.013 0.000 1.192 64 E CA 0.033 56.439 56.400 0.010 0.000 1.069 64 E CB 1.411 31.115 29.700 0.007 0.000 1.338 64 E HN 1.967 nan 8.360 nan 0.000 0.596 65 A N 0.361 123.189 122.820 0.014 0.000 5.483 65 A HA -0.068 4.252 4.320 0.000 0.000 0.309 65 A C 0.071 177.678 177.584 0.038 0.000 1.898 65 A CA 1.301 53.347 52.037 0.014 0.000 0.716 65 A CB -1.624 17.376 19.000 -0.000 0.000 1.309 65 A HN 1.515 nan 8.150 nan 0.000 0.380 66 A N -3.756 119.088 122.820 0.040 0.000 1.229 66 A HA 0.583 4.904 4.320 0.000 0.000 0.210 66 A C -0.426 177.216 177.584 0.097 0.000 1.333 66 A CA 0.381 52.478 52.037 0.100 0.000 1.261 66 A CB -1.101 17.988 19.000 0.147 0.000 0.590 66 A HN 2.481 nan 8.150 nan 0.000 0.593 67 L N 2.018 123.281 121.223 0.066 0.000 2.693 67 L HA -0.013 4.327 4.340 0.000 0.000 0.292 67 L C 1.333 178.242 176.870 0.065 0.000 1.243 67 L CA 1.547 56.413 54.840 0.044 0.000 0.903 67 L CB 0.273 42.360 42.059 0.046 0.000 1.160 67 L HN 0.745 nan 8.230 nan 0.000 0.496 68 K N 3.837 124.188 120.400 -0.082 0.000 2.063 68 K HA 0.305 4.625 4.320 0.000 0.000 0.204 68 K C 0.800 177.305 176.600 -0.158 0.000 1.039 68 K CA 0.472 56.648 56.287 -0.185 0.000 0.957 68 K CB -0.308 32.033 32.500 -0.265 0.000 0.764 68 K HN 0.989 nan 8.250 nan 0.000 0.447 69 G N 1.931 110.560 108.800 -0.285 0.000 2.755 69 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 69 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 69 G C -2.929 171.717 174.900 -0.422 0.000 1.427 69 G CA -0.665 44.110 45.100 -0.540 0.000 0.873 69 G HN 0.064 nan 8.290 nan 0.000 0.580 70 P HA 0.768 nan 4.420 nan 0.000 0.348 70 P C 0.260 177.453 177.300 -0.179 0.000 1.245 70 P CA -0.421 62.513 63.100 -0.276 0.000 0.789 70 P CB 0.798 32.355 31.700 -0.237 0.000 1.739 71 M N -2.140 117.399 119.600 -0.102 0.000 3.147 71 M HA 0.555 5.035 4.480 0.000 0.000 0.276 71 M C -0.944 175.351 176.300 -0.009 0.000 1.211 71 M CA -0.679 54.600 55.300 -0.034 0.000 0.820 71 M CB 2.524 35.093 32.600 -0.053 0.000 1.621 71 M HN 0.191 nan 8.290 nan 0.000 0.507 72 M N 1.651 121.257 119.600 0.011 0.000 5.929 72 M HA 0.024 4.504 4.480 0.000 0.000 0.694 72 M C -0.459 175.857 176.300 0.027 0.000 2.467 72 M CA -0.054 55.252 55.300 0.011 0.000 0.179 72 M CB 0.029 32.636 32.600 0.012 0.000 3.046 72 M HN 0.894 nan 8.290 nan 0.000 0.741 73 K N 0.911 121.325 120.400 0.024 0.000 2.415 73 K HA -0.310 4.010 4.320 0.000 0.000 0.104 73 K C 0.379 177.007 176.600 0.047 0.000 1.253 73 K CA 1.958 58.266 56.287 0.036 0.000 0.693 73 K CB -0.973 31.535 32.500 0.013 0.000 0.464 73 K HN 0.588 nan 8.250 nan 0.000 1.059 74 K N 1.231 121.654 120.400 0.038 0.000 3.104 74 K HA -0.413 3.907 4.320 0.000 0.000 0.285 74 K C -0.146 176.483 176.600 0.049 0.000 1.136 74 K CA 2.209 58.519 56.287 0.038 0.000 0.842 74 K CB -0.603 31.917 32.500 0.033 0.000 1.217 74 K HN 0.666 nan 8.250 nan 0.000 0.467 75 E N -1.761 118.476 120.200 0.061 0.000 3.912 75 E HA -0.262 4.088 4.350 0.000 0.000 0.184 75 E C -0.407 176.248 176.600 0.092 0.000 1.133 75 E CA 1.741 58.185 56.400 0.073 0.000 2.423 75 E CB -1.403 28.334 29.700 0.063 0.000 1.736 75 E HN 0.647 nan 8.360 nan 0.000 0.453 76 Q N 0.339 120.192 119.800 0.088 0.000 3.235 76 Q HA -0.030 4.310 4.340 0.000 0.000 0.026 76 Q C -0.655 175.433 176.000 0.147 0.000 1.710 76 Q CA 1.229 57.097 55.803 0.108 0.000 0.240 76 Q CB -0.425 28.370 28.738 0.096 0.000 0.585 76 Q HN 0.625 nan 8.270 nan 0.000 0.322 77 A N 2.708 125.633 122.820 0.174 0.000 2.498 77 A HA 0.808 5.128 4.320 0.000 0.000 0.298 77 A C -2.133 175.642 177.584 0.320 0.000 1.075 77 A CA -0.432 51.738 52.037 0.222 0.000 0.714 77 A CB 1.735 20.837 19.000 0.169 0.000 1.299 77 A HN 0.568 nan 8.150 nan 0.000 0.407 78 Y N 1.402 121.808 120.300 0.178 0.000 2.332 78 Y HA 0.540 5.090 4.550 0.000 0.000 0.325 78 Y C -0.164 175.868 175.900 0.220 0.000 1.054 78 Y CA -0.564 57.627 58.100 0.152 0.000 1.119 78 Y CB 2.011 40.507 38.460 0.060 0.000 1.168 78 Y HN 0.928 nan 8.280 nan 0.000 0.439 79 S N 7.051 122.641 115.700 -0.184 0.000 2.501 79 S HA 0.873 5.343 4.470 0.000 0.000 0.301 79 S C -1.104 173.267 174.600 -0.381 0.000 1.096 79 S CA -0.761 57.351 58.200 -0.147 0.000 1.063 79 S CB 1.350 64.510 63.200 -0.067 0.000 1.042 79 S HN 0.928 nan 8.310 nan 0.000 0.494 80 L N 0.396 121.533 121.223 -0.143 0.000 2.438 80 L HA 0.750 5.090 4.340 0.000 0.000 0.270 80 L C -0.395 176.388 176.870 -0.145 0.000 0.972 80 L CA -0.655 54.040 54.840 -0.242 0.000 0.831 80 L CB 1.757 43.571 42.059 -0.409 0.000 1.273 80 L HN 0.709 nan 8.230 nan 0.000 0.405 81 T N 1.735 116.161 114.554 -0.214 0.000 2.918 81 T HA 0.729 5.079 4.350 0.000 0.000 0.283 81 T C -0.812 173.760 174.700 -0.214 0.000 1.001 81 T CA 0.011 62.072 62.100 -0.065 0.000 1.041 81 T CB 0.611 69.445 68.868 -0.056 0.000 1.028 81 T HN 0.456 nan 8.240 nan 0.000 0.511 82 F N 0.495 120.378 119.950 -0.111 0.000 2.599 82 F HA 0.501 5.028 4.527 0.000 0.000 0.311 82 F C 1.323 177.076 175.800 -0.077 0.000 1.076 82 F CA -0.569 57.354 58.000 -0.130 0.000 0.937 82 F CB 2.183 41.069 39.000 -0.189 0.000 1.282 82 F HN 0.800 nan 8.300 nan 0.000 0.460 83 T N -2.195 112.452 114.554 0.155 0.000 3.348 83 T HA 0.289 4.639 4.350 0.000 0.000 0.233 83 T C 0.426 175.198 174.700 0.121 0.000 0.960 83 T CA 0.053 62.215 62.100 0.103 0.000 1.343 83 T CB -0.463 68.436 68.868 0.052 0.000 1.068 83 T HN 0.455 nan 8.240 nan 0.000 0.410 84 E N 1.368 121.656 120.200 0.147 0.000 2.408 84 E HA 0.550 4.900 4.350 0.000 0.000 0.259 84 E C -0.276 176.454 176.600 0.216 0.000 1.110 84 E CA -0.296 56.196 56.400 0.154 0.000 0.929 84 E CB 0.825 30.604 29.700 0.131 0.000 0.971 84 E HN 0.721 nan 8.360 nan 0.000 0.438 85 A N 1.074 123.981 122.820 0.145 0.000 2.286 85 A HA 0.754 5.074 4.320 0.000 0.000 0.286 85 A C 0.366 178.017 177.584 0.111 0.000 1.097 85 A CA 0.475 52.591 52.037 0.131 0.000 0.821 85 A CB 0.779 19.814 19.000 0.057 0.000 1.076 85 A HN 0.663 nan 8.150 nan 0.000 0.490 86 G N -1.213 107.643 108.800 0.095 0.000 2.357 86 G HA2 0.463 4.423 3.960 0.000 0.000 0.289 86 G HA3 0.463 4.423 3.960 0.000 0.000 0.289 86 G C -0.535 174.336 174.900 -0.049 0.000 1.302 86 G CA 0.069 45.132 45.100 -0.062 0.000 0.936 86 G HN 1.603 nan 8.290 nan 0.000 0.513 87 T N -0.076 114.366 114.554 -0.186 0.000 2.815 87 T HA 0.664 5.014 4.350 0.000 0.000 0.289 87 T C -1.029 173.625 174.700 -0.076 0.000 1.000 87 T CA -0.437 61.650 62.100 -0.021 0.000 0.958 87 T CB 0.288 69.178 68.868 0.036 0.000 0.944 87 T HN 0.574 nan 8.240 nan 0.000 0.442 88 Y N 2.906 123.341 120.300 0.225 0.000 2.301 88 Y HA 0.539 5.089 4.550 -0.000 0.000 0.325 88 Y C 0.474 176.646 175.900 0.453 0.000 1.203 88 Y CA -0.935 57.423 58.100 0.430 0.000 1.255 88 Y CB 0.868 39.704 38.460 0.627 0.000 1.232 88 Y HN 0.627 nan 8.280 nan 0.000 0.501 89 D N 1.634 122.390 120.400 0.593 0.000 2.620 89 D HA 0.332 4.972 4.640 0.000 0.000 0.252 89 D C -1.260 175.110 176.300 0.117 0.000 1.207 89 D CA -0.448 53.681 54.000 0.216 0.000 0.884 89 D CB 1.043 41.908 40.800 0.110 0.000 1.262 89 D HN 0.420 nan 8.370 nan 0.000 0.552 90 Y N -0.325 119.762 120.300 -0.354 0.000 2.630 90 Y HA 0.848 5.398 4.550 -0.000 0.000 0.337 90 Y C -0.453 175.281 175.900 -0.277 0.000 1.051 90 Y CA -1.218 56.445 58.100 -0.729 0.000 1.121 90 Y CB 1.106 38.520 38.460 -1.742 0.000 1.299 90 Y HN 0.537 nan 8.280 nan 0.000 0.498 91 H N -1.795 117.162 119.070 -0.189 0.000 2.981 91 H HA 0.514 5.070 4.556 -0.000 0.000 0.327 91 H C -1.822 173.559 175.328 0.088 0.000 1.342 91 H CA -1.540 54.492 56.048 -0.028 0.000 1.123 91 H CB 1.143 30.829 29.762 -0.127 0.000 1.851 91 H HN 1.071 nan 8.280 nan 0.000 0.531 92 C N 3.174 122.555 119.300 0.134 0.000 2.303 92 C HA 0.312 4.772 4.460 0.000 0.000 0.341 92 C C 2.089 177.077 174.990 -0.004 0.000 1.244 92 C CA 0.693 59.720 59.018 0.015 0.000 1.765 92 C CB -0.518 27.224 27.740 0.004 0.000 2.379 92 C HN 1.020 nan 8.230 nan 0.000 0.530 93 T N 5.751 120.258 114.554 -0.078 0.000 2.607 93 T HA -0.085 4.265 4.350 0.000 0.000 0.267 93 T C -0.491 174.102 174.700 -0.177 0.000 1.049 93 T CA 2.370 64.476 62.100 0.010 0.000 1.162 93 T CB -0.928 68.004 68.868 0.107 0.000 0.863 93 T HN 0.770 nan 8.240 nan 0.000 0.424 94 P HA -0.050 nan 4.420 nan 0.000 0.227 94 P C -0.667 176.172 177.300 -0.768 0.000 1.145 94 P CA 1.357 64.055 63.100 -0.671 0.000 0.769 94 P CB -0.564 30.622 31.700 -0.858 0.000 0.769 95 H N -3.003 115.953 119.070 -0.191 0.000 3.006 95 H HA 0.179 4.735 4.556 0.000 0.000 0.304 95 H C -2.294 172.691 175.328 -0.572 0.000 1.403 95 H CA -1.633 54.074 56.048 -0.568 0.000 1.615 95 H CB 0.045 29.092 29.762 -1.192 0.000 1.935 95 H HN -0.139 nan 8.280 nan 0.000 0.626 96 P HA -0.214 nan 4.420 nan 0.000 0.229 96 P C 0.991 178.273 177.300 -0.029 0.000 1.150 96 P CA 0.836 63.922 63.100 -0.024 0.000 0.765 96 P CB -0.162 31.499 31.700 -0.065 0.000 0.783 97 F N 0.642 120.650 119.950 0.096 0.000 2.022 97 F HA -0.007 4.520 4.527 0.000 0.000 0.293 97 F C 1.595 177.424 175.800 0.047 0.000 1.142 97 F CA -0.115 57.917 58.000 0.054 0.000 1.177 97 F CB -2.221 36.802 39.000 0.039 0.000 0.982 97 F HN -0.253 nan 8.300 nan 0.000 0.473 98 M N 3.351 122.976 119.600 0.043 0.000 2.303 98 M HA 0.266 4.746 4.480 0.000 0.000 0.350 98 M C -0.489 175.870 176.300 0.099 0.000 1.518 98 M CA 0.215 55.549 55.300 0.056 0.000 1.070 98 M CB 0.312 32.831 32.600 -0.135 0.000 1.910 98 M HN 0.570 nan 8.290 nan 0.000 0.458 99 R N 3.135 123.722 120.500 0.145 0.000 2.837 99 R HA 0.976 5.316 4.340 0.000 0.000 0.271 99 R C -0.816 175.471 176.300 -0.022 0.000 0.993 99 R CA -0.832 55.317 56.100 0.081 0.000 0.931 99 R CB 1.799 32.094 30.300 -0.008 0.000 1.206 99 R HN 0.828 nan 8.270 nan 0.000 0.474 100 G N 0.446 108.906 108.800 -0.568 0.000 2.672 100 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 100 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 100 G C -1.743 172.628 174.900 -0.883 0.000 1.375 100 G CA -0.857 43.749 45.100 -0.823 0.000 0.890 100 G HN 0.497 nan 8.290 nan 0.000 0.476 101 K N 0.625 120.853 120.400 -0.287 0.000 2.581 101 K HA 0.555 4.875 4.320 0.000 0.000 0.249 101 K C -1.319 175.423 176.600 0.237 0.000 0.966 101 K CA -0.543 55.754 56.287 0.018 0.000 0.811 101 K CB 2.217 34.739 32.500 0.036 0.000 1.223 101 K HN 0.347 nan 8.250 nan 0.000 0.438 102 V N 3.656 123.820 119.914 0.418 0.000 2.483 102 V HA 0.413 4.533 4.120 0.000 0.000 0.295 102 V C -0.332 175.944 176.094 0.304 0.000 1.035 102 V CA -0.965 61.550 62.300 0.359 0.000 0.896 102 V CB 1.619 33.658 31.823 0.360 0.000 0.986 102 V HN 0.480 nan 8.190 nan 0.000 0.447 103 V N 5.266 125.284 119.914 0.174 0.000 2.311 103 V HA 0.266 4.386 4.120 0.000 0.000 0.275 103 V C -0.015 176.072 176.094 -0.010 0.000 1.022 103 V CA -0.483 61.836 62.300 0.033 0.000 0.830 103 V CB 1.632 33.278 31.823 -0.295 0.000 1.012 103 V HN 0.666 nan 8.190 nan 0.000 0.452 104 V N 6.722 126.665 119.914 0.049 0.000 2.372 104 V HA 0.266 4.386 4.120 0.000 0.000 0.261 104 V C 0.599 176.690 176.094 -0.004 0.000 1.055 104 V CA -0.384 61.897 62.300 -0.032 0.000 0.930 104 V CB 0.167 31.981 31.823 -0.015 0.000 1.031 104 V HN 0.989 nan 8.190 nan 0.000 0.479 105 E N 0.000 120.182 120.200 -0.030 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 105 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440