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 1vs8_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGA 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 I N 3.048 123.617 120.570 -0.000 0.000 3.058 2 I HA -0.023 4.147 4.170 0.000 0.000 0.299 2 I C 0.130 176.247 176.117 -0.000 0.000 1.238 2 I CA 0.374 61.674 61.300 -0.000 0.000 1.423 2 I CB 0.441 38.440 38.000 -0.001 0.000 1.330 2 I HN 0.650 nan 8.210 nan 0.000 0.589 3 R N 5.224 125.724 120.500 -0.000 0.000 2.248 3 R HA 0.076 4.416 4.340 0.000 0.000 0.337 3 R C -0.345 175.955 176.300 -0.001 0.000 1.085 3 R CA -0.386 55.714 56.100 -0.000 0.000 0.934 3 R CB 0.091 30.391 30.300 0.000 0.000 1.034 3 R HN 0.438 nan 8.270 nan 0.000 0.465 4 E N 2.576 122.775 120.200 -0.001 0.000 2.053 4 E HA -0.009 4.341 4.350 0.000 0.000 0.297 4 E C -0.782 175.817 176.600 -0.002 0.000 1.173 4 E CA 0.154 56.553 56.400 -0.002 0.000 1.219 4 E CB -0.273 29.426 29.700 -0.002 0.000 1.103 4 E HN 0.255 nan 8.360 nan 0.000 0.476 5 E N 0.759 120.957 120.200 -0.002 0.000 2.222 5 E HA 0.385 4.735 4.350 0.000 0.000 0.267 5 E C -0.481 176.116 176.600 -0.005 0.000 0.963 5 E CA -0.815 55.583 56.400 -0.003 0.000 0.837 5 E CB 1.051 30.749 29.700 -0.002 0.000 1.183 5 E HN 0.025 nan 8.360 nan 0.000 0.403 6 R N 2.749 123.245 120.500 -0.007 0.000 4.390 6 R HA 0.154 4.494 4.340 0.000 0.000 0.229 6 R C 0.512 176.803 176.300 -0.016 0.000 1.674 6 R CA 0.093 56.186 56.100 -0.012 0.000 1.526 6 R CB -0.853 29.440 30.300 -0.012 0.000 1.418 6 R HN 0.555 nan 8.270 nan 0.000 0.790 7 L N 0.265 121.481 121.223 -0.012 0.000 2.198 7 L HA -0.307 4.033 4.340 0.000 0.000 0.218 7 L C 1.399 178.256 176.870 -0.021 0.000 1.084 7 L CA 1.727 56.560 54.840 -0.012 0.000 0.779 7 L CB -1.080 40.974 42.059 -0.008 0.000 0.890 7 L HN 0.463 nan 8.230 nan 0.000 0.439 8 L N -0.294 120.912 121.223 -0.029 0.000 2.639 8 L HA 0.108 4.448 4.340 0.000 0.000 0.183 8 L C 1.426 178.258 176.870 -0.064 0.000 1.308 8 L CA 0.806 55.618 54.840 -0.047 0.000 0.875 8 L CB -0.470 41.561 42.059 -0.047 0.000 1.189 8 L HN -0.050 nan 8.230 nan 0.000 0.523 9 K N 0.176 120.540 120.400 -0.059 0.000 2.034 9 K HA 0.059 4.379 4.320 0.000 0.000 0.225 9 K C 0.489 177.060 176.600 -0.048 0.000 1.190 9 K CA 0.082 56.330 56.287 -0.065 0.000 1.152 9 K CB 0.045 32.513 32.500 -0.053 0.000 1.300 9 K HN 0.315 nan 8.250 nan 0.000 0.268 10 V N 4.297 124.179 119.914 -0.053 0.000 3.644 10 V HA 0.061 4.181 4.120 0.000 0.000 0.267 10 V C 0.212 176.279 176.094 -0.044 0.000 1.277 10 V CA 0.442 62.720 62.300 -0.036 0.000 1.096 10 V CB 0.014 31.819 31.823 -0.029 0.000 0.828 10 V HN 0.577 nan 8.190 nan 0.000 0.446 11 L N -1.349 119.830 121.223 -0.073 0.000 2.961 11 L HA 0.747 5.087 4.340 0.000 0.000 0.229 11 L C 0.273 177.069 176.870 -0.123 0.000 2.040 11 L CA -0.678 54.104 54.840 -0.096 0.000 2.399 11 L CB -0.092 41.904 42.059 -0.105 0.000 2.432 11 L HN -0.014 nan 8.230 nan 0.000 0.587 12 R N -1.673 118.735 120.500 -0.154 0.000 3.123 12 R HA 0.680 5.020 4.340 0.000 0.000 0.268 12 R C -1.390 174.814 176.300 -0.161 0.000 0.962 12 R CA -0.254 55.746 56.100 -0.167 0.000 0.826 12 R CB 0.427 30.601 30.300 -0.210 0.000 1.532 12 R HN 1.005 nan 8.270 nan 0.000 0.445 13 A N 2.144 124.876 122.820 -0.147 0.000 2.547 13 A HA 0.269 4.589 4.320 0.000 0.000 0.233 13 A C -2.145 175.386 177.584 -0.089 0.000 1.067 13 A CA -0.421 51.554 52.037 -0.104 0.000 0.763 13 A CB -0.459 18.491 19.000 -0.084 0.000 1.007 13 A HN 0.379 nan 8.150 nan 0.000 0.506 14 P HA 0.028 nan 4.420 nan 0.000 0.272 14 P C 0.363 177.691 177.300 0.046 0.000 1.223 14 P CA 0.066 63.174 63.100 0.014 0.000 0.784 14 P CB 0.589 32.321 31.700 0.053 0.000 0.923 15 H N 3.445 122.478 119.070 -0.061 0.000 2.446 15 H HA -0.133 4.423 4.556 0.000 0.000 0.296 15 H C 0.034 175.349 175.328 -0.023 0.000 1.047 15 H CA 1.733 57.743 56.048 -0.063 0.000 1.156 15 H CB -0.804 28.931 29.762 -0.045 0.000 1.405 15 H HN 0.187 nan 8.280 nan 0.000 0.588 16 V N 0.022 119.803 119.914 -0.222 0.000 3.222 16 V HA -0.009 4.111 4.120 0.000 0.000 0.463 16 V C -0.211 175.604 176.094 -0.465 0.000 0.682 16 V CA 0.569 62.718 62.300 -0.251 0.000 2.001 16 V CB -1.747 30.029 31.823 -0.079 0.000 2.466 16 V HN 1.125 nan 8.190 nan 0.000 0.496 17 S N 2.606 118.094 115.700 -0.354 0.000 2.724 17 S HA 0.655 5.125 4.470 0.000 0.000 0.278 17 S C 0.420 174.952 174.600 -0.113 0.000 1.190 17 S CA -0.002 58.048 58.200 -0.250 0.000 0.860 17 S CB 2.041 65.046 63.200 -0.325 0.000 1.206 17 S HN 0.743 nan 8.310 nan 0.000 0.507 18 E N 0.981 121.145 120.200 -0.060 0.000 2.051 18 E HA -0.153 4.197 4.350 0.000 0.000 0.192 18 E C 1.637 178.223 176.600 -0.025 0.000 0.991 18 E CA 1.713 58.094 56.400 -0.031 0.000 0.799 18 E CB -0.299 29.393 29.700 -0.012 0.000 0.748 18 E HN 0.562 nan 8.360 nan 0.000 0.449 19 K N 1.217 121.611 120.400 -0.010 0.000 2.211 19 K HA -0.024 4.296 4.320 0.000 0.000 0.204 19 K C 0.423 177.025 176.600 0.004 0.000 1.047 19 K CA 0.911 57.202 56.287 0.006 0.000 0.935 19 K CB -0.657 31.870 32.500 0.045 0.000 0.728 19 K HN 0.143 nan 8.250 nan 0.000 0.452 20 A N -0.639 122.171 122.820 -0.015 0.000 2.366 20 A HA 0.390 4.710 4.320 0.000 0.000 0.250 20 A C 1.167 178.745 177.584 -0.009 0.000 1.099 20 A CA 0.633 52.669 52.037 -0.003 0.000 0.794 20 A CB -0.025 18.934 19.000 -0.068 0.000 1.056 20 A HN 0.553 nan 8.150 nan 0.000 0.499 21 S N -1.702 114.003 115.700 0.008 0.000 1.703 21 S HA -0.306 4.164 4.470 0.000 0.000 0.232 21 S C 1.783 176.354 174.600 -0.049 0.000 0.865 21 S CA 3.265 61.451 58.200 -0.024 0.000 1.462 21 S CB -2.368 60.812 63.200 -0.034 0.000 1.879 21 S HN 2.476 nan 8.310 nan 0.000 0.532 22 T N 0.321 114.852 114.554 -0.038 0.000 2.995 22 T HA 0.386 4.736 4.350 0.000 0.000 0.269 22 T C 1.758 176.431 174.700 -0.044 0.000 1.091 22 T CA 1.775 63.848 62.100 -0.045 0.000 1.128 22 T CB -0.591 68.255 68.868 -0.036 0.000 0.891 22 T HN 1.178 nan 8.240 nan 0.000 0.492 23 A N 0.972 123.774 122.820 -0.030 0.000 2.067 23 A HA 0.185 4.505 4.320 0.000 0.000 0.219 23 A C 2.238 179.809 177.584 -0.023 0.000 1.158 23 A CA 1.324 53.339 52.037 -0.036 0.000 0.661 23 A CB -0.750 18.241 19.000 -0.016 0.000 0.801 23 A HN 0.545 nan 8.150 nan 0.000 0.452 24 M N -0.557 119.028 119.600 -0.025 0.000 2.296 24 M HA -0.088 4.392 4.480 0.000 0.000 0.265 24 M C 1.489 177.753 176.300 -0.060 0.000 1.064 24 M CA 1.186 56.462 55.300 -0.041 0.000 1.109 24 M CB -0.194 32.312 32.600 -0.155 0.000 1.396 24 M HN 0.264 nan 8.290 nan 0.000 0.430 25 E N -0.197 119.964 120.200 -0.065 0.000 2.427 25 E HA -0.058 4.292 4.350 0.000 0.000 0.196 25 E C 1.660 178.235 176.600 -0.042 0.000 1.028 25 E CA 0.729 57.094 56.400 -0.058 0.000 0.864 25 E CB -0.173 29.492 29.700 -0.058 0.000 0.813 25 E HN 0.413 nan 8.360 nan 0.000 0.514 26 K N -0.219 120.157 120.400 -0.040 0.000 2.155 26 K HA 0.031 4.351 4.320 0.000 0.000 0.203 26 K C 0.630 177.216 176.600 -0.024 0.000 1.052 26 K CA 1.329 57.593 56.287 -0.038 0.000 0.948 26 K CB 0.274 32.739 32.500 -0.057 0.000 0.728 26 K HN 0.170 nan 8.250 nan 0.000 0.448 27 S N -1.279 114.414 115.700 -0.011 0.000 4.264 27 S HA 0.062 4.532 4.470 0.000 0.000 0.079 27 S C -0.599 174.018 174.600 0.028 0.000 0.855 27 S CA -0.191 58.011 58.200 0.005 0.000 0.881 27 S CB -1.249 61.955 63.200 0.007 0.000 0.809 27 S HN 0.382 nan 8.310 nan 0.000 0.753 28 N N 0.002 118.720 118.700 0.029 0.000 2.800 28 N HA -0.157 4.583 4.740 0.000 0.000 0.250 28 N C -0.125 175.463 175.510 0.129 0.000 1.078 28 N CA 1.500 54.598 53.050 0.080 0.000 0.804 28 N CB -1.894 36.655 38.487 0.103 0.000 1.135 28 N HN 0.781 nan 8.380 nan 0.000 0.565 29 T N 0.237 114.842 114.554 0.085 0.000 2.723 29 T HA 0.513 4.863 4.350 0.000 0.000 0.297 29 T C 0.049 174.831 174.700 0.137 0.000 0.925 29 T CA -0.569 61.593 62.100 0.103 0.000 1.030 29 T CB 0.204 69.106 68.868 0.056 0.000 0.905 29 T HN 0.318 nan 8.240 nan 0.000 0.502 30 I N 5.635 126.322 120.570 0.194 0.000 2.607 30 I HA 0.451 4.621 4.170 0.000 0.000 0.305 30 I C 1.179 177.457 176.117 0.269 0.000 0.995 30 I CA -0.767 60.667 61.300 0.224 0.000 1.148 30 I CB 1.743 39.895 38.000 0.253 0.000 1.323 30 I HN 0.534 nan 8.210 nan 0.000 0.461 31 V N 7.676 127.777 119.914 0.312 0.000 2.245 31 V HA 0.018 4.138 4.120 0.000 0.000 0.233 31 V C 0.761 176.910 176.094 0.091 0.000 1.028 31 V CA 1.262 63.727 62.300 0.274 0.000 0.991 31 V CB -0.229 31.770 31.823 0.293 0.000 0.640 31 V HN 0.842 nan 8.190 nan 0.000 0.461 32 L N 0.065 121.341 121.223 0.089 0.000 2.041 32 L HA -0.126 4.214 4.340 0.000 0.000 0.469 32 L C -0.414 176.416 176.870 -0.066 0.000 1.003 32 L CA 0.532 55.386 54.840 0.024 0.000 1.241 32 L CB -0.250 41.828 42.059 0.030 0.000 1.215 32 L HN 0.920 nan 8.230 nan 0.000 0.624 33 K N 4.627 124.953 120.400 -0.124 0.000 2.205 33 K HA 0.696 5.016 4.320 0.000 0.000 0.279 33 K C -0.491 175.997 176.600 -0.187 0.000 1.027 33 K CA -0.613 55.547 56.287 -0.212 0.000 0.932 33 K CB 2.001 34.287 32.500 -0.357 0.000 1.032 33 K HN 0.322 nan 8.250 nan 0.000 0.466 34 V N 1.786 121.617 119.914 -0.138 0.000 3.177 34 V HA 0.747 4.867 4.120 0.000 0.000 0.319 34 V C -0.395 175.677 176.094 -0.037 0.000 1.125 34 V CA -0.737 61.509 62.300 -0.090 0.000 1.029 34 V CB 1.790 33.579 31.823 -0.058 0.000 1.119 34 V HN 1.119 nan 8.190 nan 0.000 0.452 35 A N 2.529 125.347 122.820 -0.003 0.000 2.406 35 A HA 0.331 4.651 4.320 0.000 0.000 0.243 35 A C 1.018 178.646 177.584 0.074 0.000 1.082 35 A CA 0.299 52.376 52.037 0.067 0.000 0.786 35 A CB 0.010 19.037 19.000 0.046 0.000 1.029 35 A HN 0.964 nan 8.150 nan 0.000 0.495 36 K N 0.466 120.929 120.400 0.106 0.000 1.972 36 K HA -0.130 4.190 4.320 0.000 0.000 0.227 36 K C -0.126 176.495 176.600 0.034 0.000 1.046 36 K CA 1.737 58.065 56.287 0.068 0.000 1.013 36 K CB -0.315 32.214 32.500 0.048 0.000 0.741 36 K HN 0.723 nan 8.250 nan 0.000 0.446 37 D N 0.764 121.178 120.400 0.024 0.000 2.662 37 D HA 0.062 4.702 4.640 0.000 0.000 0.228 37 D C 0.315 176.623 176.300 0.012 0.000 1.093 37 D CA 0.157 54.166 54.000 0.014 0.000 1.075 37 D CB 0.672 41.477 40.800 0.009 0.000 1.122 37 D HN 0.332 nan 8.370 nan 0.000 0.475 38 A N 1.275 124.101 122.820 0.011 0.000 1.944 38 A HA 0.117 4.437 4.320 0.000 0.000 0.207 38 A C 0.868 178.454 177.584 0.004 0.000 1.265 38 A CA 0.817 52.857 52.037 0.005 0.000 0.712 38 A CB -0.090 18.910 19.000 0.001 0.000 0.915 38 A HN 0.491 nan 8.150 nan 0.000 0.470 39 T N -1.340 113.217 114.554 0.005 0.000 0.548 39 T HA -0.169 4.181 4.350 0.000 0.000 0.773 39 T C 0.308 175.013 174.700 0.008 0.000 0.992 39 T CA 1.048 63.152 62.100 0.007 0.000 4.072 39 T CB -1.347 67.525 68.868 0.007 0.000 2.300 39 T HN 0.640 nan 8.240 nan 0.000 0.397 40 K N 3.322 123.729 120.400 0.012 0.000 2.032 40 K HA -0.152 4.168 4.320 0.000 0.000 0.218 40 K C 2.847 179.457 176.600 0.017 0.000 1.054 40 K CA 1.969 58.266 56.287 0.017 0.000 0.941 40 K CB -0.885 31.629 32.500 0.024 0.000 0.720 40 K HN 0.960 nan 8.250 nan 0.000 0.449 41 A N 1.415 124.244 122.820 0.016 0.000 1.997 41 A HA -0.297 4.023 4.320 0.000 0.000 0.221 41 A C 2.082 179.673 177.584 0.012 0.000 1.172 41 A CA 2.113 54.159 52.037 0.015 0.000 0.645 41 A CB -0.533 18.475 19.000 0.012 0.000 0.813 41 A HN 0.515 nan 8.150 nan 0.000 0.454 42 E N -0.741 119.465 120.200 0.009 0.000 2.299 42 E HA -0.067 4.283 4.350 0.000 0.000 0.193 42 E C 1.624 178.227 176.600 0.005 0.000 0.998 42 E CA 0.564 56.968 56.400 0.006 0.000 0.851 42 E CB -0.007 29.695 29.700 0.003 0.000 0.795 42 E HN 0.568 nan 8.360 nan 0.000 0.492 43 I N 1.374 121.949 120.570 0.008 0.000 2.277 43 I HA -0.185 3.985 4.170 0.000 0.000 0.243 43 I C 2.404 178.533 176.117 0.020 0.000 1.094 43 I CA 1.065 62.370 61.300 0.009 0.000 1.393 43 I CB -1.366 36.639 38.000 0.009 0.000 1.078 43 I HN 0.126 nan 8.210 nan 0.000 0.417 44 K N 1.680 122.095 120.400 0.025 0.000 2.015 44 K HA -0.267 4.053 4.320 0.000 0.000 0.220 44 K C 2.181 178.800 176.600 0.031 0.000 1.055 44 K CA 2.621 58.926 56.287 0.030 0.000 0.951 44 K CB -0.175 32.341 32.500 0.027 0.000 0.725 44 K HN 0.257 nan 8.250 nan 0.000 0.449 45 A N 0.652 123.486 122.820 0.024 0.000 1.933 45 A HA -0.059 4.261 4.320 0.000 0.000 0.218 45 A C 2.355 179.955 177.584 0.027 0.000 1.175 45 A CA 1.897 53.948 52.037 0.023 0.000 0.628 45 A CB -0.895 18.115 19.000 0.016 0.000 0.814 45 A HN 0.577 nan 8.150 nan 0.000 0.444 46 A N -0.724 122.108 122.820 0.019 0.000 1.917 46 A HA -0.103 4.217 4.320 0.000 0.000 0.219 46 A C 2.384 179.990 177.584 0.036 0.000 1.182 46 A CA 2.143 54.186 52.037 0.010 0.000 0.633 46 A CB -1.032 17.962 19.000 -0.010 0.000 0.819 46 A HN 0.840 nan 8.150 nan 0.000 0.448 47 V N 0.465 120.417 119.914 0.064 0.000 2.379 47 V HA -0.221 3.899 4.120 0.000 0.000 0.243 47 V C 2.682 178.860 176.094 0.142 0.000 1.035 47 V CA 2.263 64.645 62.300 0.137 0.000 1.035 47 V CB -0.575 31.320 31.823 0.120 0.000 0.673 47 V HN 0.893 nan 8.190 nan 0.000 0.457 48 Q N 0.641 120.488 119.800 0.078 0.000 1.993 48 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 48 Q C 1.095 177.129 176.000 0.057 0.000 0.984 48 Q CA 1.146 56.981 55.803 0.053 0.000 0.837 48 Q CB -0.443 28.315 28.738 0.034 0.000 0.902 48 Q HN 0.507 nan 8.270 nan 0.000 0.423 49 K N 0.842 121.274 120.400 0.054 0.000 2.219 49 K HA 0.161 4.481 4.320 0.000 0.000 0.258 49 K C 0.798 177.445 176.600 0.078 0.000 1.008 49 K CA 0.428 56.745 56.287 0.049 0.000 0.928 49 K CB 0.818 33.337 32.500 0.032 0.000 0.983 49 K HN 0.425 nan 8.250 nan 0.000 0.484 50 L N -1.456 119.808 121.223 0.068 0.000 5.147 50 L HA -0.323 4.017 4.340 0.000 0.000 0.401 50 L C 0.770 177.748 176.870 0.181 0.000 0.896 50 L CA 1.906 56.799 54.840 0.087 0.000 2.095 50 L CB -1.397 40.694 42.059 0.054 0.000 1.071 50 L HN 0.685 nan 8.230 nan 0.000 0.628 51 F N 2.268 122.200 119.950 -0.030 0.000 2.641 51 F HA 0.407 4.934 4.527 0.000 0.000 0.302 51 F C 0.810 176.583 175.800 -0.045 0.000 1.098 51 F CA -0.495 57.480 58.000 -0.042 0.000 1.318 51 F CB -0.543 38.428 39.000 -0.049 0.000 1.035 51 F HN 0.415 nan 8.300 nan 0.000 0.551 52 E N -0.362 119.852 120.200 0.023 0.000 2.055 52 E HA -0.187 4.163 4.350 0.000 0.000 0.251 52 E C 0.661 177.187 176.600 -0.123 0.000 1.718 52 E CA 0.932 57.299 56.400 -0.055 0.000 0.881 52 E CB -0.960 28.695 29.700 -0.075 0.000 0.890 52 E HN 0.321 nan 8.360 nan 0.000 0.319 53 V N -1.065 118.811 119.914 -0.063 0.000 3.180 53 V HA 0.205 4.325 4.120 0.000 0.000 0.246 53 V C 0.153 176.233 176.094 -0.023 0.000 1.545 53 V CA 0.310 62.568 62.300 -0.071 0.000 1.138 53 V CB 0.496 32.283 31.823 -0.060 0.000 0.978 53 V HN 0.427 nan 8.190 nan 0.000 0.437 54 E N 0.615 120.814 120.200 -0.002 0.000 2.393 54 E HA -0.129 4.221 4.350 0.000 0.000 0.169 54 E C -0.457 176.152 176.600 0.015 0.000 1.591 54 E CA 1.066 57.471 56.400 0.007 0.000 0.661 54 E CB -1.443 28.258 29.700 0.002 0.000 1.097 54 E HN 0.758 nan 8.360 nan 0.000 0.356 55 V N 1.025 120.954 119.914 0.024 0.000 3.503 55 V HA 0.694 4.814 4.120 0.000 0.000 0.294 55 V C -0.001 176.112 176.094 0.031 0.000 1.102 55 V CA 0.208 62.528 62.300 0.033 0.000 0.979 55 V CB 1.923 33.773 31.823 0.045 0.000 1.240 55 V HN 0.545 nan 8.190 nan 0.000 0.444 56 E N 0.700 120.921 120.200 0.035 0.000 2.506 56 E HA 0.488 4.838 4.350 0.000 0.000 0.308 56 E C -1.118 175.504 176.600 0.037 0.000 0.931 56 E CA 0.115 56.534 56.400 0.031 0.000 0.800 56 E CB 1.790 31.505 29.700 0.025 0.000 1.292 56 E HN 1.984 nan 8.360 nan 0.000 0.401 57 V N 0.854 120.790 119.914 0.036 0.000 3.648 57 V HA -0.190 3.930 4.120 0.000 0.000 0.521 57 V C -0.934 175.195 176.094 0.057 0.000 0.682 57 V CA 0.989 63.313 62.300 0.041 0.000 2.077 57 V CB -1.462 30.383 31.823 0.037 0.000 2.491 57 V HN 0.611 nan 8.190 nan 0.000 0.514 58 V N 3.094 123.046 119.914 0.063 0.000 5.412 58 V HA 0.744 4.864 4.120 0.000 0.000 0.289 58 V C 0.773 176.935 176.094 0.113 0.000 1.523 58 V CA 0.219 62.572 62.300 0.088 0.000 0.771 58 V CB 1.538 33.400 31.823 0.066 0.000 1.379 58 V HN 1.151 nan 8.190 nan 0.000 0.431 59 N N -1.272 117.502 118.700 0.123 0.000 2.626 59 N HA 0.225 4.965 4.740 0.000 0.000 0.339 59 N C -0.502 175.058 175.510 0.083 0.000 0.610 59 N CA 0.704 53.845 53.050 0.151 0.000 1.434 59 N CB 0.580 39.278 38.487 0.351 0.000 1.551 59 N HN 1.092 nan 8.380 nan 0.000 1.653 60 T N -0.329 114.238 114.554 0.021 0.000 0.541 60 T HA -0.152 4.198 4.350 0.000 0.000 0.774 60 T C -0.477 174.204 174.700 -0.031 0.000 0.992 60 T CA 0.617 62.690 62.100 -0.046 0.000 4.077 60 T CB -0.922 67.938 68.868 -0.014 0.000 2.303 60 T HN 0.224 nan 8.240 nan 0.000 0.398 61 L N 2.230 123.417 121.223 -0.060 0.000 3.146 61 L HA 0.896 5.236 4.340 0.000 0.000 0.229 61 L C 1.394 178.258 176.870 -0.011 0.000 2.007 61 L CA -0.245 54.580 54.840 -0.026 0.000 2.100 61 L CB 0.730 42.764 42.059 -0.041 0.000 2.137 61 L HN 1.045 nan 8.230 nan 0.000 0.564 62 V N -4.842 115.071 119.914 -0.002 0.000 5.564 62 V HA 0.427 4.547 4.120 0.000 0.000 0.110 62 V C -0.139 175.974 176.094 0.031 0.000 1.126 62 V CA -0.099 62.211 62.300 0.017 0.000 1.004 62 V CB 0.722 32.552 31.823 0.011 0.000 1.373 62 V HN 0.368 nan 8.190 nan 0.000 0.661 63 V N 1.640 121.567 119.914 0.022 0.000 3.478 63 V HA -0.075 4.045 4.120 0.000 0.000 0.498 63 V C 0.161 176.264 176.094 0.015 0.000 0.682 63 V CA 1.040 63.356 62.300 0.027 0.000 2.047 63 V CB -0.875 30.973 31.823 0.043 0.000 2.481 63 V HN 0.949 nan 8.190 nan 0.000 0.507 64 K N 2.192 122.593 120.400 0.002 0.000 3.908 64 K HA 0.929 5.249 4.320 0.000 0.000 0.232 64 K C 0.914 177.498 176.600 -0.026 0.000 1.059 64 K CA 0.590 56.862 56.287 -0.024 0.000 1.818 64 K CB 0.505 32.993 32.500 -0.020 0.000 2.817 64 K HN 1.189 nan 8.250 nan 0.000 0.754 65 G N -1.347 107.438 108.800 -0.024 0.000 2.687 65 G HA2 0.249 4.209 3.960 0.000 0.000 0.106 65 G HA3 0.249 4.209 3.960 0.000 0.000 0.106 65 G C -1.363 173.529 174.900 -0.013 0.000 1.082 65 G CA -0.162 44.928 45.100 -0.016 0.000 1.394 65 G HN 0.280 nan 8.290 nan 0.000 0.627 66 K N -0.322 120.064 120.400 -0.022 0.000 6.462 66 K HA -0.035 4.285 4.320 0.000 0.000 0.732 66 K C -0.377 176.221 176.600 -0.003 0.000 2.476 66 K CA 0.935 57.213 56.287 -0.015 0.000 1.838 66 K CB -1.205 31.288 32.500 -0.012 0.000 2.513 66 K HN 1.270 nan 8.250 nan 0.000 0.198 67 V N 2.481 122.394 119.914 -0.001 0.000 3.870 67 V HA 0.663 4.783 4.120 0.000 0.000 0.310 67 V C -0.471 175.628 176.094 0.009 0.000 1.501 67 V CA -0.353 61.952 62.300 0.008 0.000 0.934 67 V CB 1.750 33.581 31.823 0.014 0.000 1.140 67 V HN 0.716 nan 8.190 nan 0.000 0.476 68 K N -0.103 120.306 120.400 0.016 0.000 2.536 68 K HA 0.331 4.651 4.320 0.000 0.000 0.335 68 K C 0.245 176.864 176.600 0.031 0.000 1.390 68 K CA -0.330 55.969 56.287 0.021 0.000 1.083 68 K CB 0.914 33.422 32.500 0.014 0.000 1.416 68 K HN 0.561 nan 8.250 nan 0.000 0.509 69 R N 0.610 121.138 120.500 0.046 0.000 2.078 69 R HA -0.036 4.304 4.340 0.000 0.000 0.224 69 R C 1.098 177.457 176.300 0.099 0.000 1.149 69 R CA 1.263 57.402 56.100 0.066 0.000 0.916 69 R CB -0.353 29.988 30.300 0.069 0.000 0.821 69 R HN 0.515 nan 8.270 nan 0.000 0.434 70 H N -1.022 118.049 119.070 0.001 0.000 2.174 70 H HA 0.083 4.639 4.556 0.000 0.000 0.336 70 H C 1.331 176.659 175.328 0.001 0.000 1.810 70 H CA 0.573 56.622 56.048 0.001 0.000 1.416 70 H CB -0.188 29.575 29.762 0.000 0.000 1.688 70 H HN 0.282 nan 8.280 nan 0.000 0.576 71 G N -0.434 108.179 108.800 -0.311 0.000 2.950 71 G HA2 -0.162 3.798 3.960 0.000 0.000 0.190 71 G HA3 -0.162 3.798 3.960 0.000 0.000 0.190 71 G C -0.226 174.649 174.900 -0.042 0.000 1.458 71 G CA 0.823 45.812 45.100 -0.186 0.000 0.800 71 G HN 0.617 nan 8.290 nan 0.000 0.685 72 Q N -1.862 117.936 119.800 -0.002 0.000 2.252 72 Q HA 0.616 4.956 4.340 0.000 0.000 0.256 72 Q C 0.793 176.810 176.000 0.029 0.000 1.020 72 Q CA -0.586 55.224 55.803 0.010 0.000 0.913 72 Q CB 1.660 30.400 28.738 0.004 0.000 1.286 72 Q HN 0.460 nan 8.270 nan 0.000 0.480 73 R N -0.977 119.534 120.500 0.018 0.000 1.252 73 R HA -0.238 4.102 4.340 0.000 0.000 0.031 73 R C -0.097 176.215 176.300 0.019 0.000 0.958 73 R CA 1.856 57.966 56.100 0.017 0.000 1.965 73 R CB -2.137 28.175 30.300 0.019 0.000 0.201 73 R HN 0.564 nan 8.270 nan 0.000 0.724 74 I N 2.304 122.894 120.570 0.032 0.000 3.045 74 I HA 0.181 4.351 4.170 0.000 0.000 0.306 74 I C 1.191 177.320 176.117 0.020 0.000 1.232 74 I CA 1.896 63.214 61.300 0.030 0.000 1.415 74 I CB -1.038 36.996 38.000 0.055 0.000 1.364 74 I HN 0.590 nan 8.210 nan 0.000 0.538 75 G N 6.574 115.378 108.800 0.007 0.000 2.550 75 G HA2 0.750 4.710 3.960 0.000 0.000 0.293 75 G HA3 0.750 4.710 3.960 0.000 0.000 0.293 75 G C -0.812 174.081 174.900 -0.012 0.000 1.402 75 G CA -0.497 44.603 45.100 0.000 0.000 0.784 75 G HN 0.706 nan 8.290 nan 0.000 0.482 76 R N -0.554 119.934 120.500 -0.019 0.000 3.921 76 R HA 0.601 4.941 4.340 0.000 0.000 0.255 76 R C -1.689 174.586 176.300 -0.043 0.000 0.937 76 R CA -0.752 55.328 56.100 -0.033 0.000 0.749 76 R CB 0.314 30.589 30.300 -0.042 0.000 1.816 76 R HN 1.022 nan 8.270 nan 0.000 0.395 77 R N -0.689 119.772 120.500 -0.065 0.000 2.643 77 R HA 0.455 4.795 4.340 0.000 0.000 0.269 77 R C -0.880 175.339 176.300 -0.135 0.000 1.037 77 R CA 0.247 56.297 56.100 -0.082 0.000 0.894 77 R CB 1.852 32.108 30.300 -0.073 0.000 1.238 77 R HN 0.777 nan 8.270 nan 0.000 0.459 78 S N 1.228 116.819 115.700 -0.183 0.000 2.748 78 S HA 0.171 4.641 4.470 0.000 0.000 0.241 78 S C -0.786 173.557 174.600 -0.429 0.000 1.064 78 S CA 0.580 58.579 58.200 -0.335 0.000 0.892 78 S CB 0.145 63.111 63.200 -0.390 0.000 0.810 78 S HN 0.753 nan 8.310 nan 0.000 0.555 79 D N 0.387 120.596 120.400 -0.318 0.000 6.013 79 D HA -0.117 4.523 4.640 0.000 0.000 0.242 79 D C -1.114 175.006 176.300 -0.301 0.000 1.609 79 D CA 0.960 54.825 54.000 -0.226 0.000 1.473 79 D CB -1.067 39.636 40.800 -0.162 0.000 0.711 79 D HN 0.513 nan 8.370 nan 0.000 0.388 80 W N 1.160 122.428 121.300 -0.054 0.000 3.400 80 W HA 0.527 5.187 4.660 0.000 0.000 0.555 80 W C 0.475 176.948 176.519 -0.076 0.000 1.341 80 W CA -0.730 56.574 57.345 -0.068 0.000 0.877 80 W CB 0.830 30.236 29.460 -0.090 0.000 2.866 80 W HN 0.172 nan 8.180 nan 0.000 0.698 81 K N 1.548 122.095 120.400 0.245 0.000 2.579 81 K HA 0.225 4.545 4.320 0.000 0.000 0.257 81 K C -1.624 174.931 176.600 -0.075 0.000 0.950 81 K CA -0.689 55.630 56.287 0.053 0.000 0.862 81 K CB 1.742 34.274 32.500 0.053 0.000 1.317 81 K HN 0.141 nan 8.250 nan 0.000 0.436 82 K N 2.423 122.741 120.400 -0.136 0.000 2.138 82 K HA 0.744 5.064 4.320 0.000 0.000 0.263 82 K C -1.193 175.209 176.600 -0.330 0.000 0.965 82 K CA -0.376 55.748 56.287 -0.272 0.000 0.868 82 K CB 1.737 34.045 32.500 -0.320 0.000 1.083 82 K HN 0.620 nan 8.250 nan 0.000 0.443 83 A N 3.015 125.607 122.820 -0.379 0.000 2.389 83 A HA 0.584 4.904 4.320 0.000 0.000 0.293 83 A C -0.866 176.465 177.584 -0.421 0.000 1.186 83 A CA -0.477 51.386 52.037 -0.291 0.000 0.828 83 A CB 0.585 19.517 19.000 -0.114 0.000 1.369 83 A HN 0.930 nan 8.150 nan 0.000 0.446 84 Y N -0.906 119.418 120.300 0.041 0.000 2.532 84 Y HA 0.243 4.793 4.550 0.000 0.000 0.282 84 Y C 1.244 177.174 175.900 0.050 0.000 1.013 84 Y CA 0.466 58.596 58.100 0.050 0.000 1.159 84 Y CB 0.471 38.957 38.460 0.045 0.000 1.393 84 Y HN 1.029 nan 8.280 nan 0.000 0.580 85 V N -0.610 119.414 119.914 0.184 0.000 0.697 85 V HA -0.449 3.671 4.120 0.000 0.000 0.092 85 V C 0.165 176.332 176.094 0.121 0.000 0.775 85 V CA 1.862 64.237 62.300 0.126 0.000 3.093 85 V CB -1.659 30.229 31.823 0.108 0.000 0.195 85 V HN 0.394 nan 8.190 nan 0.000 0.062 86 T N -1.354 113.256 114.554 0.094 0.000 3.604 86 T HA 0.472 4.822 4.350 0.000 0.000 0.179 86 T C -0.297 174.444 174.700 0.068 0.000 0.771 86 T CA -0.041 62.103 62.100 0.073 0.000 0.942 86 T CB -0.284 68.616 68.868 0.054 0.000 0.975 86 T HN 1.848 nan 8.240 nan 0.000 0.300 87 L N 2.075 123.331 121.223 0.055 0.000 2.443 87 L HA -0.078 4.262 4.340 0.000 0.000 0.645 87 L C -0.285 176.609 176.870 0.039 0.000 1.007 87 L CA -0.528 54.340 54.840 0.048 0.000 1.350 87 L CB -0.603 41.494 42.059 0.064 0.000 2.011 87 L HN 0.335 nan 8.230 nan 0.000 0.954 88 K N 3.233 123.650 120.400 0.028 0.000 2.518 88 K HA -0.042 4.278 4.320 0.000 0.000 0.276 88 K C 1.594 178.206 176.600 0.021 0.000 0.974 88 K CA 0.680 56.980 56.287 0.021 0.000 0.986 88 K CB 0.570 33.080 32.500 0.016 0.000 0.901 88 K HN 0.551 nan 8.250 nan 0.000 0.497 89 E N 2.843 123.052 120.200 0.016 0.000 2.472 89 E HA -0.107 4.243 4.350 0.000 0.000 0.200 89 E C 1.095 177.702 176.600 0.011 0.000 1.046 89 E CA 1.310 57.718 56.400 0.013 0.000 0.871 89 E CB -0.043 29.661 29.700 0.006 0.000 0.806 89 E HN 0.768 nan 8.360 nan 0.000 0.533 90 G N 0.970 109.776 108.800 0.011 0.000 2.471 90 G HA2 -0.138 3.822 3.960 0.000 0.000 0.211 90 G HA3 -0.138 3.822 3.960 0.000 0.000 0.211 90 G C 0.850 175.755 174.900 0.008 0.000 1.194 90 G CA -0.283 44.822 45.100 0.008 0.000 0.816 90 G HN 0.217 nan 8.290 nan 0.000 0.545 91 Q N 2.147 121.952 119.800 0.009 0.000 2.664 91 Q HA 0.202 4.542 4.340 0.000 0.000 0.223 91 Q C -0.406 175.599 176.000 0.008 0.000 1.298 91 Q CA -0.532 55.274 55.803 0.006 0.000 0.965 91 Q CB 0.251 28.992 28.738 0.004 0.000 1.510 91 Q HN 0.300 nan 8.270 nan 0.000 0.567 92 N N 0.705 119.411 118.700 0.011 0.000 2.267 92 N HA 0.128 4.868 4.740 0.000 0.000 0.266 92 N C 0.191 175.701 175.510 -0.001 0.000 1.295 92 N CA 0.056 53.119 53.050 0.022 0.000 0.914 92 N CB 0.382 38.885 38.487 0.027 0.000 1.083 92 N HN 0.309 nan 8.380 nan 0.000 0.507 93 L N -0.744 120.480 121.223 0.002 0.000 3.515 93 L HA 0.222 4.562 4.340 0.000 0.000 0.322 93 L C -0.181 176.655 176.870 -0.058 0.000 1.225 93 L CA 0.189 54.988 54.840 -0.069 0.000 1.104 93 L CB -0.196 41.768 42.059 -0.158 0.000 1.506 93 L HN 0.557 nan 8.230 nan 0.000 0.624 94 D N 0.610 121.017 120.400 0.013 0.000 2.837 94 D HA -0.310 4.330 4.640 0.000 0.000 0.230 94 D C 0.275 176.612 176.300 0.060 0.000 1.152 94 D CA 0.226 54.243 54.000 0.027 0.000 0.736 94 D CB -0.714 40.079 40.800 -0.012 0.000 1.084 94 D HN 0.103 nan 8.370 nan 0.000 0.429 95 F N -0.538 119.374 119.950 -0.063 0.000 2.000 95 F HA -0.280 4.247 4.527 0.000 0.000 0.460 95 F C 1.474 177.238 175.800 -0.061 0.000 0.781 95 F CA 1.427 59.388 58.000 -0.065 0.000 1.019 95 F CB 0.451 39.426 39.000 -0.042 0.000 0.804 95 F HN 0.057 nan 8.300 nan 0.000 0.523 96 V N 4.950 124.672 119.914 -0.319 0.000 3.299 96 V HA 0.434 4.554 4.120 0.000 0.000 0.369 96 V C 0.909 177.034 176.094 0.050 0.000 1.245 96 V CA 0.547 62.759 62.300 -0.147 0.000 1.459 96 V CB -1.318 30.355 31.823 -0.250 0.000 1.203 96 V HN 0.929 nan 8.190 nan 0.000 0.451 97 G N -1.322 107.716 108.800 0.397 0.000 2.816 97 G HA2 0.843 4.803 3.960 0.000 0.000 0.288 97 G HA3 0.843 4.803 3.960 0.000 0.000 0.288 97 G C -0.153 174.867 174.900 0.200 0.000 1.334 97 G CA -0.209 45.134 45.100 0.406 0.000 0.978 97 G HN 0.772 nan 8.290 nan 0.000 0.493 98 G N -1.259 107.608 108.800 0.112 0.000 3.349 98 G HA2 0.704 4.664 3.960 0.000 0.000 0.155 98 G HA3 0.704 4.664 3.960 0.000 0.000 0.155 98 G C -0.365 174.544 174.900 0.016 0.000 1.219 98 G CA 0.837 45.965 45.100 0.047 0.000 1.356 98 G HN 1.510 nan 8.290 nan 0.000 0.687 99 A N 0.000 122.829 122.820 0.015 0.000 2.254 99 A HA 0.000 4.320 4.320 0.000 0.000 0.244 99 A CA 0.000 52.039 52.037 0.004 0.000 0.836 99 A CB 0.000 19.000 19.000 0.000 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486