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 1svt_1_O 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 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.839 121.533 118.700 -0.011 0.000 2.530 2 N HA 0.536 5.276 4.740 0.000 0.000 0.273 2 N C -0.632 174.869 175.510 -0.016 0.000 1.173 2 N CA -0.352 52.691 53.050 -0.012 0.000 0.967 2 N CB 1.084 39.565 38.487 -0.010 0.000 1.109 2 N HN 0.622 nan 8.380 nan 0.000 0.453 3 I N -0.349 120.209 120.570 -0.019 0.000 3.211 3 I HA 0.370 4.540 4.170 0.000 0.000 0.297 3 I C 0.705 176.807 176.117 -0.025 0.000 1.095 3 I CA -0.545 60.740 61.300 -0.025 0.000 1.239 3 I CB -0.176 37.806 38.000 -0.030 0.000 1.455 3 I HN 0.731 nan 8.210 nan 0.000 0.630 4 R N 1.950 122.431 120.500 -0.031 0.000 2.921 4 R HA 0.465 4.805 4.340 0.000 0.000 0.269 4 R C -2.893 173.379 176.300 -0.046 0.000 1.696 4 R CA -1.215 54.866 56.100 -0.032 0.000 1.161 4 R CB 0.582 30.866 30.300 -0.027 0.000 1.337 4 R HN 0.640 nan 8.270 nan 0.000 0.496 5 P HA 0.050 nan 4.420 nan 0.000 0.271 5 P C -0.709 176.539 177.300 -0.088 0.000 1.218 5 P CA -0.444 62.617 63.100 -0.065 0.000 0.780 5 P CB 0.880 32.550 31.700 -0.050 0.000 0.901 6 L N 5.307 126.440 121.223 -0.151 0.000 2.407 6 L HA 0.175 4.515 4.340 0.000 0.000 0.261 6 L C -0.190 176.393 176.870 -0.477 0.000 1.108 6 L CA -0.203 54.459 54.840 -0.297 0.000 0.995 6 L CB -1.905 39.950 42.059 -0.339 0.000 1.349 6 L HN 0.773 nan 8.230 nan 0.000 0.423 7 H N 1.401 120.464 119.070 -0.012 0.000 2.902 7 H HA -0.258 4.298 4.556 0.000 0.000 0.256 7 H C 0.647 175.969 175.328 -0.011 0.000 0.685 7 H CA 0.948 56.990 56.048 -0.010 0.000 0.809 7 H CB -1.058 28.700 29.762 -0.007 0.000 1.375 7 H HN 0.826 nan 8.280 nan 0.000 0.265 8 D N -0.484 120.011 120.400 0.158 0.000 2.495 8 D HA -0.235 4.405 4.640 0.000 0.000 0.175 8 D C -0.334 175.989 176.300 0.039 0.000 1.040 8 D CA 1.712 55.773 54.000 0.102 0.000 1.049 8 D CB -0.337 40.554 40.800 0.152 0.000 1.105 8 D HN 0.879 nan 8.370 nan 0.000 0.457 9 R N 0.262 120.766 120.500 0.007 0.000 2.404 9 R HA 0.619 4.959 4.340 0.000 0.000 0.291 9 R C -0.316 175.964 176.300 -0.034 0.000 1.025 9 R CA -0.563 55.518 56.100 -0.031 0.000 0.991 9 R CB 1.710 31.972 30.300 -0.064 0.000 1.053 9 R HN 0.064 nan 8.270 nan 0.000 0.479 10 V N 4.335 124.220 119.914 -0.049 0.000 2.628 10 V HA 0.486 4.606 4.120 0.000 0.000 0.306 10 V C 0.313 176.361 176.094 -0.076 0.000 1.045 10 V CA -0.838 61.431 62.300 -0.051 0.000 0.905 10 V CB 2.119 33.913 31.823 -0.047 0.000 0.997 10 V HN 0.568 nan 8.190 nan 0.000 0.436 11 I N 5.071 125.603 120.570 -0.063 0.000 2.339 11 I HA 0.604 4.774 4.170 0.000 0.000 0.290 11 I C -0.302 175.776 176.117 -0.063 0.000 0.994 11 I CA -0.698 60.560 61.300 -0.071 0.000 1.191 11 I CB 1.637 39.606 38.000 -0.053 0.000 1.343 11 I HN 0.532 nan 8.210 nan 0.000 0.458 12 V N 3.324 123.184 119.914 -0.090 0.000 2.914 12 V HA 0.671 4.791 4.120 0.000 0.000 0.314 12 V C -0.750 175.321 176.094 -0.038 0.000 1.084 12 V CA -0.940 61.324 62.300 -0.059 0.000 0.963 12 V CB 1.972 33.746 31.823 -0.081 0.000 1.025 12 V HN 0.807 nan 8.190 nan 0.000 0.432 13 K N 2.470 122.878 120.400 0.012 0.000 2.274 13 K HA 0.616 4.936 4.320 0.000 0.000 0.262 13 K C -0.161 176.488 176.600 0.081 0.000 0.961 13 K CA -0.752 55.553 56.287 0.030 0.000 0.833 13 K CB 2.380 34.891 32.500 0.019 0.000 1.102 13 K HN 0.812 nan 8.250 nan 0.000 0.436 14 R N 2.312 122.874 120.500 0.104 0.000 2.817 14 R HA -0.009 4.331 4.340 0.000 0.000 0.264 14 R C -0.032 176.317 176.300 0.082 0.000 1.009 14 R CA 0.632 56.819 56.100 0.144 0.000 1.133 14 R CB 0.609 30.990 30.300 0.134 0.000 1.013 14 R HN 0.722 nan 8.270 nan 0.000 0.453 15 K N 1.069 121.507 120.400 0.063 0.000 3.336 15 K HA 0.163 4.483 4.320 0.000 0.000 0.252 15 K C -0.372 176.240 176.600 0.020 0.000 1.031 15 K CA -0.555 55.751 56.287 0.032 0.000 1.690 15 K CB 0.116 32.626 32.500 0.016 0.000 2.591 15 K HN 0.484 nan 8.250 nan 0.000 0.798 16 E N 2.090 122.294 120.200 0.007 0.000 2.200 16 E HA 0.124 4.474 4.350 0.000 0.000 0.283 16 E C -0.752 175.847 176.600 -0.002 0.000 1.015 16 E CA -0.290 56.112 56.400 0.003 0.000 0.819 16 E CB 1.425 31.125 29.700 0.000 0.000 1.081 16 E HN 0.141 nan 8.360 nan 0.000 0.397 17 V N 4.490 124.406 119.914 0.002 0.000 2.399 17 V HA -0.111 4.009 4.120 0.000 0.000 0.245 17 V C 0.522 176.613 176.094 -0.005 0.000 1.089 17 V CA 0.615 62.915 62.300 0.000 0.000 1.196 17 V CB -1.703 30.123 31.823 0.005 0.000 1.221 17 V HN 0.753 nan 8.190 nan 0.000 0.482 18 E N 1.965 122.159 120.200 -0.011 0.000 2.369 18 E HA -0.174 4.176 4.350 0.000 0.000 0.165 18 E C 0.417 177.011 176.600 -0.009 0.000 1.622 18 E CA 0.378 56.770 56.400 -0.012 0.000 0.660 18 E CB -0.822 28.872 29.700 -0.010 0.000 1.085 18 E HN 0.797 nan 8.360 nan 0.000 0.346 19 T N 2.616 117.164 114.554 -0.010 0.000 2.609 19 T HA -0.093 4.257 4.350 0.000 0.000 0.257 19 T C 0.485 175.182 174.700 -0.006 0.000 1.032 19 T CA 0.335 62.431 62.100 -0.007 0.000 1.244 19 T CB 0.076 68.940 68.868 -0.008 0.000 1.003 19 T HN 0.138 nan 8.240 nan 0.000 0.507 20 K N 3.508 123.905 120.400 -0.005 0.000 2.046 20 K HA 0.088 4.408 4.320 0.000 0.000 0.248 20 K C 1.017 177.615 176.600 -0.004 0.000 1.123 20 K CA 0.180 56.465 56.287 -0.004 0.000 1.145 20 K CB -0.268 32.230 32.500 -0.003 0.000 1.028 20 K HN 0.749 nan 8.250 nan 0.000 0.354 21 S N -0.124 115.572 115.700 -0.005 0.000 2.436 21 S HA 0.091 4.561 4.470 0.000 0.000 0.207 21 S C 0.347 174.943 174.600 -0.006 0.000 0.847 21 S CA -0.254 57.943 58.200 -0.005 0.000 1.623 21 S CB -0.374 62.823 63.200 -0.005 0.000 1.267 21 S HN 0.410 nan 8.310 nan 0.000 0.591 22 A N 1.435 124.251 122.820 -0.007 0.000 2.591 22 A HA 0.491 4.811 4.320 0.000 0.000 0.244 22 A C 1.721 179.301 177.584 -0.007 0.000 1.031 22 A CA 1.277 53.309 52.037 -0.008 0.000 0.767 22 A CB -1.096 17.898 19.000 -0.010 0.000 0.942 22 A HN 2.135 nan 8.150 nan 0.000 0.514 23 G N 1.388 110.184 108.800 -0.007 0.000 2.490 23 G HA2 0.188 4.148 3.960 0.000 0.000 0.214 23 G HA3 0.188 4.148 3.960 0.000 0.000 0.214 23 G C 1.351 176.248 174.900 -0.005 0.000 1.151 23 G CA 0.965 46.061 45.100 -0.006 0.000 0.684 23 G HN 2.736 nan 8.290 nan 0.000 0.518 24 G N -0.370 108.427 108.800 -0.005 0.000 1.960 24 G HA2 0.216 4.176 3.960 0.000 0.000 0.066 24 G HA3 0.216 4.176 3.960 0.000 0.000 0.066 24 G C 0.927 175.825 174.900 -0.004 0.000 0.709 24 G CA 0.402 45.499 45.100 -0.004 0.000 1.109 24 G HN 0.835 nan 8.290 nan 0.000 0.343 25 I N 1.659 122.227 120.570 -0.003 0.000 2.876 25 I HA 0.127 4.297 4.170 0.000 0.000 0.264 25 I C 0.812 176.927 176.117 -0.003 0.000 1.204 25 I CA 0.447 61.745 61.300 -0.003 0.000 1.485 25 I CB 0.189 38.188 38.000 -0.002 0.000 1.103 25 I HN -0.021 nan 8.210 nan 0.000 0.446 26 V N 3.216 123.128 119.914 -0.003 0.000 2.470 26 V HA 0.024 4.144 4.120 0.000 0.000 0.276 26 V C 0.228 176.320 176.094 -0.003 0.000 1.040 26 V CA -0.172 62.127 62.300 -0.003 0.000 1.008 26 V CB 1.314 33.135 31.823 -0.003 0.000 0.990 26 V HN 0.187 nan 8.190 nan 0.000 0.477 27 L N 5.766 126.987 121.223 -0.003 0.000 2.401 27 L HA 0.224 4.564 4.340 0.000 0.000 0.283 27 L C 0.960 177.829 176.870 -0.003 0.000 1.151 27 L CA 0.060 54.899 54.840 -0.003 0.000 0.942 27 L CB 0.803 42.861 42.059 -0.002 0.000 1.283 27 L HN 0.804 nan 8.230 nan 0.000 0.442 28 T N 3.983 118.535 114.554 -0.004 0.000 2.751 28 T HA 0.177 4.527 4.350 0.000 0.000 0.279 28 T C 0.849 175.547 174.700 -0.003 0.000 0.941 28 T CA -0.056 62.041 62.100 -0.004 0.000 1.192 28 T CB -0.111 68.754 68.868 -0.005 0.000 0.883 28 T HN 0.755 nan 8.240 nan 0.000 0.534 29 G N 4.077 112.875 108.800 -0.002 0.000 2.491 29 G HA2 0.206 4.166 3.960 0.000 0.000 0.238 29 G HA3 0.206 4.166 3.960 0.000 0.000 0.238 29 G C 0.286 175.185 174.900 -0.001 0.000 1.277 29 G CA -0.621 44.478 45.100 -0.001 0.000 0.851 29 G HN 0.800 nan 8.290 nan 0.000 0.573 30 S N 0.492 116.192 115.700 -0.001 0.000 2.752 30 S HA 0.206 4.676 4.470 0.000 0.000 0.329 30 S C 1.230 175.830 174.600 -0.000 0.000 1.204 30 S CA 0.203 58.403 58.200 -0.000 0.000 1.252 30 S CB -0.251 62.949 63.200 0.001 0.000 1.053 30 S HN 0.982 nan 8.310 nan 0.000 0.533 31 A N 4.597 127.416 122.820 -0.001 0.000 2.640 31 A HA 0.639 4.959 4.320 0.000 0.000 0.282 31 A C 0.849 178.433 177.584 -0.000 0.000 1.357 31 A CA 0.184 52.220 52.037 -0.001 0.000 0.946 31 A CB -0.886 18.113 19.000 -0.002 0.000 1.065 31 A HN 1.935 nan 8.150 nan 0.000 0.541 32 A N -1.308 121.513 122.820 0.001 0.000 1.977 32 A HA 0.350 4.670 4.320 0.000 0.000 0.256 32 A C 0.336 177.922 177.584 0.002 0.000 1.365 32 A CA 0.980 53.019 52.037 0.003 0.000 0.721 32 A CB -1.653 17.349 19.000 0.004 0.000 1.192 32 A HN 2.488 nan 8.150 nan 0.000 0.289 33 A N 0.680 123.501 122.820 0.001 0.000 2.586 33 A HA 0.863 5.183 4.320 0.000 0.000 0.291 33 A C -0.587 176.997 177.584 -0.001 0.000 1.062 33 A CA 0.078 52.114 52.037 -0.001 0.000 0.666 33 A CB 0.865 19.862 19.000 -0.006 0.000 1.281 33 A HN 1.389 nan 8.150 nan 0.000 0.421 34 K N -0.309 120.089 120.400 -0.003 0.000 2.279 34 K HA 0.792 5.112 4.320 0.000 0.000 0.238 34 K C -0.165 176.422 176.600 -0.021 0.000 1.084 34 K CA -0.235 56.051 56.287 -0.001 0.000 0.885 34 K CB 1.933 34.443 32.500 0.016 0.000 1.319 34 K HN 0.816 nan 8.250 nan 0.000 0.494 35 S N -0.795 114.892 115.700 -0.022 0.000 2.508 35 S HA 0.259 4.729 4.470 0.000 0.000 0.284 35 S C 0.430 174.940 174.600 -0.150 0.000 1.192 35 S CA -0.244 57.919 58.200 -0.062 0.000 1.070 35 S CB 0.626 63.807 63.200 -0.031 0.000 1.004 35 S HN 0.650 nan 8.310 nan 0.000 0.493 36 T N 2.078 116.477 114.554 -0.259 0.000 3.022 36 T HA 0.342 4.692 4.350 0.000 0.000 0.250 36 T C 0.611 174.849 174.700 -0.771 0.000 1.060 36 T CA -0.147 61.615 62.100 -0.563 0.000 1.013 36 T CB 0.036 68.675 68.868 -0.380 0.000 0.982 36 T HN 0.414 nan 8.240 nan 0.000 0.508 37 R N 1.006 121.292 120.500 -0.357 0.000 2.500 37 R HA 0.752 5.092 4.340 0.000 0.000 0.275 37 R C 0.446 176.743 176.300 -0.005 0.000 1.051 37 R CA 0.383 56.371 56.100 -0.186 0.000 1.088 37 R CB 1.107 31.357 30.300 -0.084 0.000 1.063 37 R HN 0.467 nan 8.270 nan 0.000 0.511 38 G N -0.078 108.801 108.800 0.131 0.000 2.601 38 G HA2 0.315 4.275 3.960 0.000 0.000 0.291 38 G HA3 0.315 4.275 3.960 0.000 0.000 0.291 38 G C -1.670 173.315 174.900 0.142 0.000 1.456 38 G CA -0.569 44.666 45.100 0.225 0.000 0.804 38 G HN 0.435 nan 8.290 nan 0.000 0.499 39 E N 0.139 120.397 120.200 0.096 0.000 2.183 39 E HA 0.545 4.895 4.350 0.000 0.000 0.271 39 E C -0.272 176.351 176.600 0.039 0.000 0.919 39 E CA -0.603 55.831 56.400 0.057 0.000 0.781 39 E CB 2.139 31.862 29.700 0.038 0.000 1.140 39 E HN 0.261 nan 8.360 nan 0.000 0.402 40 V N 5.598 125.530 119.914 0.030 0.000 2.715 40 V HA 0.043 4.163 4.120 0.000 0.000 0.299 40 V C 1.021 177.118 176.094 0.005 0.000 1.054 40 V CA 0.372 62.679 62.300 0.012 0.000 1.077 40 V CB 1.006 32.837 31.823 0.013 0.000 0.972 40 V HN 0.751 nan 8.190 nan 0.000 0.484 41 L N 2.861 124.080 121.223 -0.005 0.000 2.663 41 L HA 0.630 4.970 4.340 0.000 0.000 0.218 41 L C 0.726 177.591 176.870 -0.009 0.000 1.043 41 L CA 0.674 55.510 54.840 -0.007 0.000 0.876 41 L CB 0.168 42.220 42.059 -0.011 0.000 1.263 41 L HN 0.709 nan 8.230 nan 0.000 0.486 42 A N -0.126 122.685 122.820 -0.015 0.000 2.572 42 A HA 0.778 5.098 4.320 0.000 0.000 0.295 42 A C -1.444 176.131 177.584 -0.016 0.000 1.072 42 A CA -0.420 51.608 52.037 -0.015 0.000 0.691 42 A CB 2.007 20.996 19.000 -0.019 0.000 1.291 42 A HN -0.177 nan 8.150 nan 0.000 0.404 43 V N 0.817 120.726 119.914 -0.010 0.000 2.760 43 V HA 0.692 4.812 4.120 0.000 0.000 0.309 43 V C 0.866 176.961 176.094 0.000 0.000 1.077 43 V CA -0.132 62.165 62.300 -0.005 0.000 0.910 43 V CB 1.707 33.532 31.823 0.002 0.000 1.008 43 V HN 1.409 nan 8.190 nan 0.000 0.424 44 G N 2.128 110.931 108.800 0.005 0.000 2.621 44 G HA2 0.213 4.173 3.960 0.000 0.000 0.271 44 G HA3 0.213 4.173 3.960 0.000 0.000 0.271 44 G C 0.740 175.668 174.900 0.048 0.000 1.236 44 G CA -0.346 44.767 45.100 0.022 0.000 0.958 44 G HN 0.683 nan 8.290 nan 0.000 0.512 45 N N 0.348 119.095 118.700 0.079 0.000 1.997 45 N HA -0.012 4.728 4.740 0.000 0.000 0.198 45 N C 1.088 176.631 175.510 0.054 0.000 1.063 45 N CA 1.754 54.844 53.050 0.066 0.000 0.860 45 N CB -0.441 38.093 38.487 0.079 0.000 1.063 45 N HN 0.829 nan 8.380 nan 0.000 0.424 46 G N -0.892 107.951 108.800 0.072 0.000 2.340 46 G HA2 0.274 4.234 3.960 0.000 0.000 0.299 46 G HA3 0.274 4.234 3.960 0.000 0.000 0.299 46 G C -1.519 173.385 174.900 0.007 0.000 1.291 46 G CA -0.827 44.294 45.100 0.034 0.000 0.841 46 G HN 0.204 nan 8.290 nan 0.000 0.500 47 R N -0.160 120.332 120.500 -0.014 0.000 2.438 47 R HA 0.420 4.760 4.340 0.000 0.000 0.287 47 R C 0.991 177.225 176.300 -0.109 0.000 1.077 47 R CA -0.376 55.698 56.100 -0.043 0.000 1.034 47 R CB 0.409 30.701 30.300 -0.013 0.000 0.993 47 R HN 0.434 nan 8.270 nan 0.000 0.459 48 I N 3.974 124.436 120.570 -0.180 0.000 2.480 48 I HA -0.091 4.079 4.170 0.000 0.000 0.251 48 I C 0.787 176.849 176.117 -0.092 0.000 1.124 48 I CA 0.109 61.300 61.300 -0.181 0.000 1.444 48 I CB -0.126 37.716 38.000 -0.263 0.000 1.098 48 I HN 0.483 nan 8.210 nan 0.000 0.428 49 L N 1.995 123.180 121.223 -0.064 0.000 2.654 49 L HA -0.224 4.116 4.340 0.000 0.000 0.309 49 L C 1.189 178.041 176.870 -0.030 0.000 1.267 49 L CA 0.842 55.662 54.840 -0.035 0.000 0.866 49 L CB -0.128 41.920 42.059 -0.018 0.000 1.108 49 L HN 0.398 nan 8.230 nan 0.000 0.516 50 E N 1.394 121.581 120.200 -0.021 0.000 4.157 50 E HA -0.301 4.049 4.350 0.000 0.000 0.351 50 E C 0.694 177.282 176.600 -0.019 0.000 0.691 50 E CA 1.016 57.406 56.400 -0.017 0.000 1.380 50 E CB -0.958 28.734 29.700 -0.015 0.000 1.727 50 E HN 0.937 nan 8.360 nan 0.000 0.402 51 N N -1.332 117.352 118.700 -0.025 0.000 3.967 51 N HA -0.263 4.477 4.740 0.000 0.000 0.227 51 N C 0.539 176.031 175.510 -0.029 0.000 0.226 51 N CA 3.266 56.300 53.050 -0.026 0.000 3.007 51 N CB -1.728 36.749 38.487 -0.018 0.000 1.344 51 N HN 1.072 nan 8.380 nan 0.000 0.315 52 G N 1.541 110.328 108.800 -0.022 0.000 2.924 52 G HA2 -0.034 3.926 3.960 0.000 0.000 0.327 52 G HA3 -0.034 3.926 3.960 0.000 0.000 0.327 52 G C 0.556 175.440 174.900 -0.026 0.000 0.238 52 G CA 1.476 46.564 45.100 -0.020 0.000 1.219 52 G HN 0.949 nan 8.290 nan 0.000 0.261 53 E N 0.258 120.443 120.200 -0.025 0.000 3.586 53 E HA -0.284 4.066 4.350 0.000 0.000 0.433 53 E C 0.626 177.200 176.600 -0.044 0.000 1.629 53 E CA 2.009 58.392 56.400 -0.029 0.000 1.590 53 E CB -0.656 29.032 29.700 -0.020 0.000 1.485 53 E HN 0.953 nan 8.360 nan 0.000 0.412 54 V N 0.945 120.836 119.914 -0.038 0.000 2.697 54 V HA 0.194 4.314 4.120 0.000 0.000 0.296 54 V C -0.808 175.270 176.094 -0.027 0.000 1.140 54 V CA -0.944 61.327 62.300 -0.048 0.000 0.921 54 V CB 1.607 33.396 31.823 -0.056 0.000 1.036 54 V HN 0.501 nan 8.190 nan 0.000 0.438 55 K N 5.046 125.432 120.400 -0.023 0.000 2.297 55 K HA 0.510 4.830 4.320 0.000 0.000 0.286 55 K C -2.633 173.965 176.600 -0.003 0.000 1.053 55 K CA -1.310 54.971 56.287 -0.011 0.000 0.940 55 K CB 1.702 34.197 32.500 -0.008 0.000 1.019 55 K HN 0.350 nan 8.250 nan 0.000 0.475 56 P HA 0.075 nan 4.420 nan 0.000 0.271 56 P C -0.138 177.168 177.300 0.010 0.000 1.233 56 P CA -0.307 62.798 63.100 0.008 0.000 0.789 56 P CB 0.631 32.336 31.700 0.007 0.000 0.951 57 L N 0.890 122.121 121.223 0.014 0.000 2.439 57 L HA 0.236 4.576 4.340 0.000 0.000 0.259 57 L C 0.959 177.837 176.870 0.013 0.000 1.129 57 L CA -0.221 54.628 54.840 0.015 0.000 0.803 57 L CB 0.101 42.170 42.059 0.017 0.000 1.161 57 L HN 0.238 nan 8.230 nan 0.000 0.462 58 D N -0.400 120.008 120.400 0.014 0.000 2.328 58 D HA 0.052 4.692 4.640 0.000 0.000 0.221 58 D C -0.164 176.145 176.300 0.015 0.000 1.072 58 D CA 0.239 54.247 54.000 0.013 0.000 0.850 58 D CB 0.309 41.118 40.800 0.014 0.000 0.922 58 D HN 0.227 nan 8.370 nan 0.000 0.516 59 V N -0.877 119.046 119.914 0.015 0.000 2.384 59 V HA 0.410 4.530 4.120 0.000 0.000 0.287 59 V C -0.168 175.933 176.094 0.012 0.000 1.020 59 V CA -1.228 61.081 62.300 0.016 0.000 0.850 59 V CB 1.342 33.176 31.823 0.018 0.000 0.987 59 V HN -0.069 nan 8.190 nan 0.000 0.436 60 K N 3.464 123.871 120.400 0.012 0.000 2.144 60 K HA 0.596 4.916 4.320 0.000 0.000 0.270 60 K C -0.373 176.233 176.600 0.009 0.000 1.005 60 K CA -0.803 55.489 56.287 0.010 0.000 0.932 60 K CB 1.823 34.328 32.500 0.009 0.000 1.021 60 K HN 0.476 nan 8.250 nan 0.000 0.462 61 V N 2.382 122.300 119.914 0.007 0.000 2.484 61 V HA 0.061 4.181 4.120 0.000 0.000 0.276 61 V C 1.278 177.377 176.094 0.007 0.000 0.976 61 V CA 1.590 63.893 62.300 0.005 0.000 1.141 61 V CB -0.765 31.060 31.823 0.003 0.000 0.975 61 V HN 1.182 nan 8.190 nan 0.000 0.466 62 G N 3.271 112.077 108.800 0.010 0.000 2.173 62 G HA2 -0.124 3.836 3.960 0.000 0.000 0.142 62 G HA3 -0.124 3.836 3.960 0.000 0.000 0.142 62 G C -0.264 174.646 174.900 0.015 0.000 1.019 62 G CA -0.397 44.710 45.100 0.012 0.000 0.699 62 G HN 0.610 nan 8.290 nan 0.000 0.495 63 D N 0.406 120.817 120.400 0.019 0.000 2.339 63 D HA 0.395 5.035 4.640 0.000 0.000 0.245 63 D C 0.859 177.178 176.300 0.031 0.000 1.115 63 D CA 0.123 54.137 54.000 0.023 0.000 0.917 63 D CB 1.292 42.107 40.800 0.025 0.000 1.192 63 D HN 0.265 nan 8.370 nan 0.000 0.428 64 I N 1.593 122.180 120.570 0.029 0.000 2.291 64 I HA 0.099 4.269 4.170 0.000 0.000 0.292 64 I C 0.270 176.412 176.117 0.042 0.000 1.064 64 I CA -0.662 60.659 61.300 0.034 0.000 1.269 64 I CB 0.687 38.700 38.000 0.022 0.000 1.418 64 I HN 0.028 nan 8.210 nan 0.000 0.485 65 V N 5.137 125.093 119.914 0.070 0.000 2.628 65 V HA 0.613 4.733 4.120 0.000 0.000 0.306 65 V C -0.292 175.857 176.094 0.092 0.000 1.045 65 V CA -0.779 61.572 62.300 0.087 0.000 0.905 65 V CB 2.037 33.929 31.823 0.115 0.000 0.997 65 V HN 0.488 nan 8.190 nan 0.000 0.436 66 I N 5.524 126.120 120.570 0.042 0.000 2.331 66 I HA 0.576 4.746 4.170 0.000 0.000 0.292 66 I C -0.215 175.926 176.117 0.041 0.000 0.998 66 I CA -0.174 61.098 61.300 -0.046 0.000 1.267 66 I CB 1.022 38.986 38.000 -0.060 0.000 1.386 66 I HN 0.835 nan 8.210 nan 0.000 0.476 67 F N 4.376 124.328 119.950 0.003 0.000 2.611 67 F HA 0.508 5.035 4.527 0.000 0.000 0.324 67 F C -0.529 175.275 175.800 0.006 0.000 1.061 67 F CA -1.237 56.765 58.000 0.004 0.000 0.954 67 F CB 1.025 40.026 39.000 0.002 0.000 1.301 67 F HN 0.326 nan 8.300 nan 0.000 0.482 68 N N 1.635 120.515 118.700 0.300 0.000 2.439 68 N HA 0.015 4.755 4.740 0.000 0.000 0.249 68 N C -0.849 174.861 175.510 0.334 0.000 1.003 68 N CA -0.131 53.038 53.050 0.198 0.000 0.942 68 N CB 0.670 39.230 38.487 0.122 0.000 1.115 68 N HN 0.828 nan 8.380 nan 0.000 0.505 69 D N 3.399 123.980 120.400 0.302 0.000 2.736 69 D HA 0.053 4.693 4.640 0.000 0.000 0.228 69 D C 0.625 177.018 176.300 0.155 0.000 1.077 69 D CA 0.095 54.268 54.000 0.288 0.000 1.096 69 D CB -0.274 40.663 40.800 0.229 0.000 1.138 69 D HN 0.666 nan 8.370 nan 0.000 0.461 70 G N 0.192 109.073 108.800 0.135 0.000 2.494 70 G HA2 -0.086 3.874 3.960 0.000 0.000 0.270 70 G HA3 -0.086 3.874 3.960 0.000 0.000 0.270 70 G C 0.610 175.585 174.900 0.124 0.000 1.423 70 G CA -0.351 44.822 45.100 0.122 0.000 1.055 70 G HN 0.380 nan 8.290 nan 0.000 0.536 71 Y N 0.429 120.744 120.300 0.025 0.000 2.220 71 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 71 Y C 2.676 178.579 175.900 0.006 0.000 1.129 71 Y CA 1.954 60.063 58.100 0.015 0.000 1.161 71 Y CB -0.424 38.043 38.460 0.012 0.000 0.997 71 Y HN 0.383 nan 8.280 nan 0.000 0.522 72 G N 0.067 108.880 108.800 0.021 0.000 2.653 72 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 72 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 72 G C 0.032 174.854 174.900 -0.129 0.000 1.138 72 G CA 0.463 45.523 45.100 -0.066 0.000 0.782 72 G HN 0.148 nan 8.290 nan 0.000 0.535 73 V N 2.028 121.861 119.914 -0.135 0.000 2.408 73 V HA 0.276 4.396 4.120 0.000 0.000 0.267 73 V C -0.146 175.846 176.094 -0.171 0.000 1.047 73 V CA -0.522 61.690 62.300 -0.146 0.000 0.937 73 V CB 1.093 32.852 31.823 -0.106 0.000 0.999 73 V HN 0.129 nan 8.190 nan 0.000 0.472 74 K N 2.694 122.997 120.400 -0.161 0.000 2.166 74 K HA 0.620 4.940 4.320 0.000 0.000 0.245 74 K C -0.268 176.266 176.600 -0.111 0.000 0.967 74 K CA -0.542 55.660 56.287 -0.141 0.000 0.863 74 K CB 2.092 34.512 32.500 -0.133 0.000 1.107 74 K HN 0.529 nan 8.250 nan 0.000 0.436 75 S N 0.988 116.637 115.700 -0.086 0.000 2.454 75 S HA 0.414 4.884 4.470 0.000 0.000 0.306 75 S C -0.906 173.662 174.600 -0.053 0.000 1.100 75 S CA -0.488 57.675 58.200 -0.062 0.000 1.087 75 S CB 0.690 63.864 63.200 -0.042 0.000 1.019 75 S HN 0.411 nan 8.310 nan 0.000 0.480 76 E N 1.991 122.162 120.200 -0.048 0.000 2.433 76 E HA 0.455 4.805 4.350 0.000 0.000 0.273 76 E C -1.466 175.116 176.600 -0.030 0.000 0.950 76 E CA -0.784 55.592 56.400 -0.040 0.000 0.796 76 E CB 1.967 31.639 29.700 -0.046 0.000 1.330 76 E HN 0.514 nan 8.360 nan 0.000 0.455 77 K N 1.275 121.660 120.400 -0.026 0.000 2.483 77 K HA 0.516 4.836 4.320 0.000 0.000 0.256 77 K C -1.397 175.192 176.600 -0.019 0.000 0.961 77 K CA -0.245 56.030 56.287 -0.019 0.000 0.873 77 K CB 0.487 32.977 32.500 -0.016 0.000 1.107 77 K HN 0.289 nan 8.250 nan 0.000 0.432 78 I N 3.983 124.543 120.570 -0.017 0.000 2.439 78 I HA 0.226 4.396 4.170 0.000 0.000 0.285 78 I C -0.329 175.781 176.117 -0.012 0.000 1.021 78 I CA -0.113 61.178 61.300 -0.016 0.000 1.091 78 I CB 1.926 39.915 38.000 -0.019 0.000 1.242 78 I HN 0.787 nan 8.210 nan 0.000 0.439 79 D N 4.311 124.704 120.400 -0.011 0.000 3.070 79 D HA -0.291 4.349 4.640 0.000 0.000 0.220 79 D C 0.278 176.573 176.300 -0.007 0.000 1.176 79 D CA 1.102 55.097 54.000 -0.008 0.000 0.924 79 D CB -0.601 40.195 40.800 -0.007 0.000 1.124 79 D HN 0.891 nan 8.370 nan 0.000 0.411 80 N N -0.092 118.603 118.700 -0.008 0.000 2.920 80 N HA -0.162 4.578 4.740 0.000 0.000 0.247 80 N C -0.935 174.572 175.510 -0.005 0.000 1.123 80 N CA 0.914 53.961 53.050 -0.006 0.000 0.711 80 N CB -0.469 38.015 38.487 -0.005 0.000 1.065 80 N HN 0.343 nan 8.380 nan 0.000 0.554 81 E N 0.551 120.747 120.200 -0.007 0.000 2.222 81 E HA 0.332 4.682 4.350 0.000 0.000 0.267 81 E C -0.584 176.011 176.600 -0.007 0.000 0.884 81 E CA -0.496 55.900 56.400 -0.005 0.000 0.764 81 E CB 0.958 30.655 29.700 -0.005 0.000 1.169 81 E HN 0.021 nan 8.360 nan 0.000 0.413 82 E N 2.010 122.209 120.200 -0.003 0.000 2.104 82 E HA 0.181 4.531 4.350 0.000 0.000 0.278 82 E C -0.643 175.953 176.600 -0.006 0.000 1.127 82 E CA -0.146 56.252 56.400 -0.003 0.000 0.897 82 E CB 0.225 29.928 29.700 0.004 0.000 1.043 82 E HN 0.353 nan 8.360 nan 0.000 0.410 83 V N 1.068 120.971 119.914 -0.019 0.000 3.001 83 V HA 0.711 4.831 4.120 0.000 0.000 0.314 83 V C -0.576 175.485 176.094 -0.056 0.000 1.099 83 V CA -1.099 61.181 62.300 -0.033 0.000 0.989 83 V CB 1.945 33.747 31.823 -0.035 0.000 1.040 83 V HN 0.295 nan 8.190 nan 0.000 0.434 84 L N 2.626 123.796 121.223 -0.089 0.000 2.370 84 L HA 0.707 5.047 4.340 0.000 0.000 0.266 84 L C -0.662 176.114 176.870 -0.157 0.000 1.002 84 L CA -0.278 54.478 54.840 -0.141 0.000 0.818 84 L CB 2.025 43.951 42.059 -0.221 0.000 1.325 84 L HN 0.627 nan 8.230 nan 0.000 0.418 85 I N 4.179 124.655 120.570 -0.156 0.000 2.468 85 I HA 0.568 4.738 4.170 0.000 0.000 0.285 85 I C -0.497 175.530 176.117 -0.150 0.000 1.039 85 I CA -0.274 60.943 61.300 -0.138 0.000 1.074 85 I CB 1.408 39.346 38.000 -0.103 0.000 1.228 85 I HN 0.588 nan 8.210 nan 0.000 0.436 86 M N 3.911 123.420 119.600 -0.153 0.000 2.716 86 M HA 0.645 5.125 4.480 0.000 0.000 0.278 86 M C -0.836 175.414 176.300 -0.083 0.000 1.281 86 M CA -0.543 54.680 55.300 -0.129 0.000 0.814 86 M CB 2.006 34.500 32.600 -0.177 0.000 1.719 86 M HN 0.441 nan 8.290 nan 0.000 0.457 87 S N -0.522 115.150 115.700 -0.048 0.000 2.652 87 S HA 0.257 4.727 4.470 0.000 0.000 0.270 87 S C 0.743 175.337 174.600 -0.009 0.000 1.243 87 S CA -0.002 58.187 58.200 -0.018 0.000 0.999 87 S CB 1.661 64.864 63.200 0.005 0.000 0.973 87 S HN 0.880 nan 8.310 nan 0.000 0.544 88 E N 1.006 121.210 120.200 0.006 0.000 2.130 88 E HA -0.191 4.159 4.350 0.000 0.000 0.196 88 E C 1.771 178.385 176.600 0.024 0.000 0.998 88 E CA 1.665 58.074 56.400 0.015 0.000 0.806 88 E CB -0.422 29.290 29.700 0.019 0.000 0.738 88 E HN 0.793 nan 8.360 nan 0.000 0.459 89 S N 1.124 116.839 115.700 0.025 0.000 2.402 89 S HA -0.190 4.280 4.470 0.000 0.000 0.233 89 S C 1.372 175.996 174.600 0.041 0.000 1.030 89 S CA 1.472 59.691 58.200 0.031 0.000 1.003 89 S CB -0.228 62.990 63.200 0.030 0.000 0.813 89 S HN 0.344 nan 8.310 nan 0.000 0.477 90 D N 0.776 121.200 120.400 0.039 0.000 2.347 90 D HA 0.182 4.822 4.640 0.000 0.000 0.213 90 D C 0.397 176.758 176.300 0.103 0.000 0.985 90 D CA 0.332 54.369 54.000 0.062 0.000 0.879 90 D CB 0.033 40.853 40.800 0.032 0.000 0.919 90 D HN 0.402 nan 8.370 nan 0.000 0.526 91 I N 1.383 122.003 120.570 0.083 0.000 2.395 91 I HA 0.067 4.237 4.170 0.000 0.000 0.289 91 I C 1.436 177.605 176.117 0.087 0.000 1.023 91 I CA -0.293 61.076 61.300 0.114 0.000 1.350 91 I CB 1.860 39.909 38.000 0.082 0.000 1.409 91 I HN -0.223 nan 8.210 nan 0.000 0.507 92 L N 5.179 126.456 121.223 0.091 0.000 2.467 92 L HA 0.471 4.811 4.340 0.000 0.000 0.213 92 L C 0.733 177.627 176.870 0.039 0.000 1.053 92 L CA 0.271 55.145 54.840 0.056 0.000 0.847 92 L CB 0.281 42.367 42.059 0.045 0.000 1.075 92 L HN 0.770 nan 8.230 nan 0.000 0.479 93 A N -0.298 122.547 122.820 0.041 0.000 2.536 93 A HA 0.701 5.021 4.320 0.000 0.000 0.293 93 A C -1.573 176.029 177.584 0.031 0.000 1.119 93 A CA -0.476 51.578 52.037 0.028 0.000 0.654 93 A CB 1.231 20.240 19.000 0.015 0.000 1.291 93 A HN -0.023 nan 8.150 nan 0.000 0.439 94 I N -0.020 120.563 120.570 0.022 0.000 2.646 94 I HA 0.487 4.657 4.170 0.000 0.000 0.299 94 I C -0.816 175.309 176.117 0.013 0.000 1.036 94 I CA -1.124 60.189 61.300 0.022 0.000 1.074 94 I CB 2.208 40.220 38.000 0.021 0.000 1.258 94 I HN 0.254 nan 8.210 nan 0.000 0.430 95 V N 4.608 124.529 119.914 0.012 0.000 2.270 95 V HA 0.237 4.357 4.120 0.000 0.000 0.263 95 V C 0.123 176.221 176.094 0.007 0.000 1.066 95 V CA -0.396 61.907 62.300 0.006 0.000 0.857 95 V CB -0.081 31.743 31.823 0.002 0.000 1.099 95 V HN 0.700 nan 8.190 nan 0.000 0.476 96 E N 2.696 122.900 120.200 0.006 0.000 2.280 96 E HA 0.740 5.090 4.350 0.000 0.000 0.261 96 E C 0.751 177.353 176.600 0.004 0.000 1.088 96 E CA -0.159 56.244 56.400 0.006 0.000 0.915 96 E CB 1.298 31.002 29.700 0.007 0.000 1.141 96 E HN 0.771 nan 8.360 nan 0.000 0.433 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.002 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486