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 1we3_1_U DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.605 176.600 0.008 0.000 0.988 5 K CA 0.000 56.296 56.287 0.015 0.000 0.838 5 K CB 0.000 32.507 32.500 0.011 0.000 1.064 6 T N 2.261 116.821 114.554 0.009 0.000 2.841 6 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 6 T C -0.333 174.353 174.700 -0.025 0.000 0.991 6 T CA -0.647 61.451 62.100 -0.003 0.000 0.966 6 T CB 1.627 70.498 68.868 0.004 0.000 0.962 6 T HN 0.389 nan 8.240 nan 0.000 0.438 7 V N 3.903 123.796 119.914 -0.035 0.000 2.785 7 V HA 0.439 4.559 4.120 -0.000 0.000 0.300 7 V C -0.173 175.876 176.094 -0.074 0.000 1.062 7 V CA -0.660 61.604 62.300 -0.059 0.000 1.029 7 V CB 1.080 32.875 31.823 -0.047 0.000 1.024 7 V HN 0.690 nan 8.190 nan 0.000 0.477 8 I N 3.691 124.194 120.570 -0.111 0.000 2.378 8 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 8 I C 0.138 176.199 176.117 -0.093 0.000 0.992 8 I CA -0.226 61.005 61.300 -0.116 0.000 1.154 8 I CB 1.383 39.268 38.000 -0.191 0.000 1.315 8 I HN 0.437 nan 8.210 nan 0.000 0.448 9 K N 7.140 127.498 120.400 -0.069 0.000 2.478 9 K HA 0.399 4.718 4.320 -0.000 0.000 0.236 9 K C -2.396 174.173 176.600 -0.052 0.000 1.021 9 K CA -1.500 54.753 56.287 -0.056 0.000 1.010 9 K CB 0.932 33.407 32.500 -0.042 0.000 1.331 9 K HN 0.387 nan 8.250 nan 0.000 0.470 10 P HA 0.141 nan 4.420 nan 0.000 0.272 10 P C -0.392 176.883 177.300 -0.041 0.000 1.230 10 P CA -0.224 62.844 63.100 -0.054 0.000 0.788 10 P CB 1.125 32.787 31.700 -0.064 0.000 0.949 11 L N -0.654 120.548 121.223 -0.035 0.000 2.267 11 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 11 L C 1.221 178.076 176.870 -0.025 0.000 1.021 11 L CA -1.109 53.715 54.840 -0.027 0.000 0.861 11 L CB 0.331 42.377 42.059 -0.022 0.000 1.443 11 L HN 0.578 nan 8.230 nan 0.000 0.475 12 G N 1.795 110.583 108.800 -0.020 0.000 2.113 12 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 12 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 12 G C 0.520 175.408 174.900 -0.019 0.000 0.781 12 G CA 1.375 46.465 45.100 -0.017 0.000 1.077 12 G HN 1.068 nan 8.290 nan 0.000 0.396 13 D N -2.400 117.987 120.400 -0.023 0.000 3.006 13 D HA -0.218 4.422 4.640 -0.000 0.000 0.205 13 D C 0.379 176.658 176.300 -0.034 0.000 1.075 13 D CA 1.656 55.642 54.000 -0.025 0.000 1.000 13 D CB -1.569 39.220 40.800 -0.019 0.000 1.097 13 D HN 0.783 nan 8.370 nan 0.000 0.426 14 R N 0.231 120.708 120.500 -0.039 0.000 2.340 14 R HA 0.581 4.921 4.340 -0.000 0.000 0.300 14 R C 0.787 177.048 176.300 -0.064 0.000 1.069 14 R CA -0.129 55.940 56.100 -0.052 0.000 0.984 14 R CB 1.552 31.823 30.300 -0.048 0.000 1.003 14 R HN 0.236 nan 8.270 nan 0.000 0.459 15 V N -0.037 119.828 119.914 -0.082 0.000 3.211 15 V HA 0.637 4.757 4.120 -0.000 0.000 0.319 15 V C -0.153 175.874 176.094 -0.111 0.000 1.096 15 V CA -0.868 61.377 62.300 -0.091 0.000 1.029 15 V CB 1.979 33.746 31.823 -0.093 0.000 1.137 15 V HN 0.374 nan 8.190 nan 0.000 0.453 16 V N 1.791 121.637 119.914 -0.113 0.000 2.357 16 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 16 V C -0.180 175.858 176.094 -0.093 0.000 1.015 16 V CA -0.264 61.963 62.300 -0.123 0.000 0.827 16 V CB 1.301 33.019 31.823 -0.175 0.000 1.018 16 V HN 0.778 nan 8.190 nan 0.000 0.432 17 V N 4.084 123.946 119.914 -0.086 0.000 2.837 17 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 17 V C 0.076 176.234 176.094 0.107 0.000 1.059 17 V CA -0.895 61.381 62.300 -0.039 0.000 1.004 17 V CB 2.137 33.845 31.823 -0.192 0.000 1.045 17 V HN 0.581 nan 8.190 nan 0.000 0.465 18 K N 3.144 123.631 120.400 0.144 0.000 2.527 18 K HA 0.410 4.730 4.320 -0.000 0.000 0.240 18 K C -0.035 176.629 176.600 0.106 0.000 0.989 18 K CA -0.556 55.829 56.287 0.163 0.000 0.985 18 K CB 0.711 33.337 32.500 0.210 0.000 1.221 18 K HN 0.633 nan 8.250 nan 0.000 0.458 19 R N 2.130 122.696 120.500 0.110 0.000 2.655 19 R HA -0.009 4.331 4.340 -0.000 0.000 0.266 19 R C 0.242 176.586 176.300 0.073 0.000 0.981 19 R CA 0.767 56.945 56.100 0.131 0.000 1.098 19 R CB 0.184 30.552 30.300 0.113 0.000 0.928 19 R HN 0.461 nan 8.270 nan 0.000 0.425 20 I N 2.457 123.066 120.570 0.066 0.000 2.410 20 I HA 0.118 4.288 4.170 -0.000 0.000 0.286 20 I C 0.248 176.375 176.117 0.017 0.000 1.009 20 I CA -0.978 60.343 61.300 0.035 0.000 1.111 20 I CB 1.623 39.645 38.000 0.036 0.000 1.262 20 I HN 0.586 nan 8.210 nan 0.000 0.443 21 E N 5.311 125.516 120.200 0.008 0.000 2.384 21 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 21 E C -0.558 176.041 176.600 -0.003 0.000 1.012 21 E CA -0.291 56.109 56.400 0.000 0.000 0.901 21 E CB 0.804 30.503 29.700 -0.002 0.000 0.967 21 E HN 0.450 nan 8.360 nan 0.000 0.435 22 E N 2.172 122.367 120.200 -0.008 0.000 2.408 22 E HA 0.054 4.404 4.350 -0.000 0.000 0.259 22 E C -0.238 176.358 176.600 -0.006 0.000 1.110 22 E CA -0.093 56.301 56.400 -0.009 0.000 0.929 22 E CB 0.321 30.013 29.700 -0.014 0.000 0.971 22 E HN 0.429 nan 8.360 nan 0.000 0.438 23 E N 2.780 122.977 120.200 -0.006 0.000 2.436 23 E HA -0.071 4.279 4.350 -0.000 0.000 0.262 23 E C -1.309 175.288 176.600 -0.005 0.000 1.063 23 E CA -0.749 55.648 56.400 -0.004 0.000 0.944 23 E CB 0.150 29.848 29.700 -0.004 0.000 0.950 23 E HN 0.445 nan 8.360 nan 0.000 0.444 24 P HA -0.160 nan 4.420 nan 0.000 0.217 24 P C -0.160 177.138 177.300 -0.004 0.000 1.150 24 P CA 1.568 64.666 63.100 -0.004 0.000 0.832 24 P CB 0.418 32.116 31.700 -0.003 0.000 0.787 25 K N -0.568 119.830 120.400 -0.004 0.000 2.393 25 K HA 0.430 4.750 4.320 -0.000 0.000 0.241 25 K C 0.870 177.468 176.600 -0.004 0.000 1.055 25 K CA -0.528 55.757 56.287 -0.004 0.000 0.951 25 K CB 0.803 33.302 32.500 -0.003 0.000 1.285 25 K HN 0.032 nan 8.250 nan 0.000 0.500 26 T N -2.788 111.763 114.554 -0.004 0.000 2.768 26 T HA 0.197 4.547 4.350 -0.000 0.000 0.268 26 T C 0.867 175.565 174.700 -0.004 0.000 0.969 26 T CA -0.799 61.298 62.100 -0.005 0.000 1.008 26 T CB 0.749 69.614 68.868 -0.005 0.000 1.371 26 T HN 0.644 nan 8.240 nan 0.000 0.587 27 K N -0.524 119.874 120.400 -0.004 0.000 2.442 27 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 27 K C 1.653 178.251 176.600 -0.003 0.000 1.042 27 K CA 0.995 57.280 56.287 -0.004 0.000 0.958 27 K CB -0.407 32.090 32.500 -0.004 0.000 0.766 27 K HN 0.631 nan 8.250 nan 0.000 0.474 28 G N 0.099 108.897 108.800 -0.003 0.000 3.020 28 G HA2 0.283 4.243 3.960 -0.000 0.000 0.217 28 G HA3 0.283 4.243 3.960 -0.000 0.000 0.217 28 G C 0.905 175.804 174.900 -0.002 0.000 1.144 28 G CA 0.062 45.160 45.100 -0.003 0.000 0.760 28 G HN 0.484 nan 8.290 nan 0.000 0.548 29 G N 0.268 109.067 108.800 -0.002 0.000 2.194 29 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 29 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 29 G C 0.443 175.342 174.900 -0.002 0.000 0.987 29 G CA -0.049 45.049 45.100 -0.002 0.000 0.635 29 G HN 0.439 nan 8.290 nan 0.000 0.520 30 I N 2.561 123.129 120.570 -0.003 0.000 2.573 30 I HA 0.129 4.299 4.170 -0.000 0.000 0.295 30 I C 1.047 177.162 176.117 -0.003 0.000 1.141 30 I CA -0.181 61.117 61.300 -0.003 0.000 1.364 30 I CB 0.583 38.581 38.000 -0.003 0.000 1.447 30 I HN -0.062 nan 8.210 nan 0.000 0.571 31 V N 8.196 128.109 119.914 -0.003 0.000 2.420 31 V HA -0.045 4.074 4.120 -0.000 0.000 0.274 31 V C 0.734 176.826 176.094 -0.003 0.000 1.003 31 V CA 0.156 62.455 62.300 -0.003 0.000 1.092 31 V CB -0.388 31.433 31.823 -0.002 0.000 1.002 31 V HN 0.480 nan 8.190 nan 0.000 0.473 32 L N 8.356 129.577 121.223 -0.004 0.000 2.439 32 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 32 L C -1.538 175.330 176.870 -0.004 0.000 1.179 32 L CA -1.320 53.517 54.840 -0.004 0.000 0.828 32 L CB 1.067 43.123 42.059 -0.005 0.000 1.106 32 L HN 0.471 nan 8.230 nan 0.000 0.467 33 P HA 0.112 nan 4.420 nan 0.000 0.286 33 P C -0.670 176.629 177.300 -0.003 0.000 1.261 33 P CA -0.556 62.542 63.100 -0.003 0.000 0.821 33 P CB 0.947 32.646 31.700 -0.002 0.000 1.013 34 D N 1.153 121.552 120.400 -0.003 0.000 2.420 34 D HA -0.056 4.584 4.640 -0.000 0.000 0.233 34 D C 0.634 176.933 176.300 -0.002 0.000 1.017 34 D CA 1.103 55.101 54.000 -0.003 0.000 0.951 34 D CB -0.118 40.680 40.800 -0.003 0.000 0.877 34 D HN 0.417 nan 8.370 nan 0.000 0.528 35 T N -0.543 114.010 114.554 -0.002 0.000 2.969 35 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 35 T C 1.982 176.681 174.700 -0.002 0.000 1.021 35 T CA 0.284 62.383 62.100 -0.001 0.000 1.003 35 T CB 0.622 69.490 68.868 -0.001 0.000 1.040 35 T HN 0.155 nan 8.240 nan 0.000 0.492 36 A N 2.424 125.242 122.820 -0.003 0.000 1.898 36 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 36 A C 1.241 178.822 177.584 -0.004 0.000 1.183 36 A CA 0.455 52.490 52.037 -0.003 0.000 0.622 36 A CB -0.316 18.682 19.000 -0.004 0.000 0.824 36 A HN 0.555 nan 8.150 nan 0.000 0.444 37 K N 1.553 121.950 120.400 -0.005 0.000 2.349 37 K HA 0.357 4.677 4.320 -0.000 0.000 0.288 37 K C -0.940 175.656 176.600 -0.007 0.000 1.058 37 K CA -0.211 56.071 56.287 -0.008 0.000 0.953 37 K CB 1.001 33.496 32.500 -0.008 0.000 0.997 37 K HN 0.330 nan 8.250 nan 0.000 0.477 38 E N 2.224 122.419 120.200 -0.009 0.000 2.622 38 E HA 0.144 4.494 4.350 -0.000 0.000 0.255 38 E C -0.648 175.945 176.600 -0.011 0.000 1.313 38 E CA -0.715 55.681 56.400 -0.007 0.000 1.011 38 E CB 0.561 30.258 29.700 -0.006 0.000 1.173 38 E HN 0.374 nan 8.360 nan 0.000 0.601 39 K N 2.379 122.775 120.400 -0.007 0.000 2.412 39 K HA 0.115 4.435 4.320 -0.000 0.000 0.281 39 K C -2.103 174.471 176.600 -0.044 0.000 1.027 39 K CA -1.344 54.939 56.287 -0.007 0.000 0.989 39 K CB 0.003 32.513 32.500 0.017 0.000 0.935 39 K HN 0.358 nan 8.250 nan 0.000 0.475 40 P HA -0.065 nan 4.420 nan 0.000 0.267 40 P C -0.690 176.470 177.300 -0.233 0.000 1.200 40 P CA 0.203 63.249 63.100 -0.090 0.000 0.772 40 P CB 0.617 32.297 31.700 -0.032 0.000 0.855 41 Q N 0.580 120.166 119.800 -0.357 0.000 2.204 41 Q HA 0.153 4.493 4.340 -0.000 0.000 0.209 41 Q C 0.134 175.712 176.000 -0.703 0.000 0.861 41 Q CA 0.132 55.452 55.803 -0.806 0.000 0.971 41 Q CB 0.300 28.715 28.738 -0.539 0.000 1.095 41 Q HN 0.443 nan 8.270 nan 0.000 0.486 42 K N -0.261 120.005 120.400 -0.223 0.000 2.350 42 K HA 0.823 5.143 4.320 -0.000 0.000 0.241 42 K C -0.365 176.385 176.600 0.251 0.000 0.994 42 K CA -0.797 55.524 56.287 0.058 0.000 0.839 42 K CB 2.103 34.611 32.500 0.012 0.000 1.244 42 K HN 0.076 nan 8.250 nan 0.000 0.443 43 G N 0.835 109.769 108.800 0.224 0.000 2.358 43 G HA2 0.128 4.088 3.960 -0.000 0.000 0.301 43 G HA3 0.128 4.088 3.960 -0.000 0.000 0.301 43 G C -1.810 173.159 174.900 0.115 0.000 1.539 43 G CA -0.958 44.247 45.100 0.176 0.000 0.893 43 G HN 0.308 nan 8.290 nan 0.000 0.636 44 K N 0.266 120.715 120.400 0.082 0.000 2.143 44 K HA 0.567 4.887 4.320 -0.000 0.000 0.272 44 K C 0.269 176.891 176.600 0.036 0.000 1.001 44 K CA -0.659 55.660 56.287 0.054 0.000 0.915 44 K CB 2.201 34.730 32.500 0.049 0.000 1.047 44 K HN 0.306 nan 8.250 nan 0.000 0.458 45 V N 4.613 124.533 119.914 0.011 0.000 2.614 45 V HA 0.008 4.128 4.120 -0.000 0.000 0.291 45 V C 1.014 177.096 176.094 -0.021 0.000 1.049 45 V CA 0.032 62.321 62.300 -0.018 0.000 1.038 45 V CB 0.726 32.533 31.823 -0.027 0.000 0.980 45 V HN 0.702 nan 8.190 nan 0.000 0.481 46 I N 2.688 123.228 120.570 -0.050 0.000 4.227 46 I HA 0.441 4.611 4.170 -0.000 0.000 0.334 46 I C 0.782 176.841 176.117 -0.097 0.000 1.341 46 I CA 0.403 61.661 61.300 -0.070 0.000 1.123 46 I CB 0.178 38.114 38.000 -0.107 0.000 1.097 46 I HN 0.709 nan 8.210 nan 0.000 0.399 47 A N 1.155 123.917 122.820 -0.096 0.000 2.483 47 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 47 A C -0.572 176.967 177.584 -0.076 0.000 1.052 47 A CA -0.376 51.607 52.037 -0.090 0.000 0.978 47 A CB 0.101 19.029 19.000 -0.120 0.000 1.506 47 A HN -0.147 nan 8.150 nan 0.000 0.388 48 V N 1.243 121.123 119.914 -0.057 0.000 3.083 48 V HA 0.804 4.924 4.120 -0.000 0.000 0.306 48 V C 1.174 177.240 176.094 -0.046 0.000 1.077 48 V CA 0.409 62.679 62.300 -0.049 0.000 1.073 48 V CB 1.558 33.359 31.823 -0.037 0.000 1.081 48 V HN 1.213 nan 8.190 nan 0.000 0.474 49 G N 0.167 108.942 108.800 -0.041 0.000 2.816 49 G HA2 0.533 4.493 3.960 -0.000 0.000 0.288 49 G HA3 0.533 4.493 3.960 -0.000 0.000 0.288 49 G C -0.391 174.492 174.900 -0.028 0.000 1.334 49 G CA -0.613 44.465 45.100 -0.037 0.000 0.978 49 G HN 0.627 nan 8.290 nan 0.000 0.493 50 T N 0.196 114.735 114.554 -0.025 0.000 2.923 50 T HA 0.335 4.685 4.350 -0.000 0.000 0.320 50 T C 1.218 175.907 174.700 -0.018 0.000 1.074 50 T CA 0.863 62.951 62.100 -0.020 0.000 1.131 50 T CB 0.483 69.340 68.868 -0.017 0.000 1.058 50 T HN 0.817 nan 8.240 nan 0.000 0.535 51 G N 1.144 109.935 108.800 -0.015 0.000 2.588 51 G HA2 0.409 4.369 3.960 -0.000 0.000 0.278 51 G HA3 0.409 4.369 3.960 -0.000 0.000 0.278 51 G C -0.107 174.786 174.900 -0.012 0.000 1.307 51 G CA -0.929 44.163 45.100 -0.013 0.000 1.016 51 G HN 0.883 nan 8.290 nan 0.000 0.503 52 R N -0.888 119.606 120.500 -0.010 0.000 2.298 52 R HA 0.368 4.708 4.340 -0.000 0.000 0.310 52 R C -0.946 175.350 176.300 -0.006 0.000 1.068 52 R CA -0.681 55.414 56.100 -0.008 0.000 0.957 52 R CB 1.082 31.378 30.300 -0.006 0.000 1.003 52 R HN 0.091 nan 8.270 nan 0.000 0.454 53 V N 5.720 125.630 119.914 -0.006 0.000 2.397 53 V HA -0.010 4.110 4.120 -0.000 0.000 0.262 53 V C 0.803 176.895 176.094 -0.003 0.000 1.047 53 V CA -0.279 62.018 62.300 -0.005 0.000 1.003 53 V CB 0.067 31.887 31.823 -0.005 0.000 1.037 53 V HN 0.613 nan 8.190 nan 0.000 0.480 54 L N 4.766 125.987 121.223 -0.003 0.000 2.425 54 L HA 0.183 4.522 4.340 -0.000 0.000 0.225 54 L C 1.585 178.455 176.870 -0.001 0.000 1.222 54 L CA 0.625 55.464 54.840 -0.001 0.000 0.832 54 L CB -0.004 42.054 42.059 -0.001 0.000 1.238 54 L HN 0.662 nan 8.230 nan 0.000 0.533 55 E N -0.005 120.195 120.200 -0.000 0.000 2.511 55 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 55 E C 0.014 176.613 176.600 -0.001 0.000 1.066 55 E CA 0.308 56.708 56.400 -0.000 0.000 0.871 55 E CB 0.027 29.727 29.700 0.000 0.000 0.863 55 E HN 0.487 nan 8.360 nan 0.000 0.520 56 N N -0.060 118.639 118.700 -0.001 0.000 2.273 56 N HA 0.061 4.801 4.740 -0.000 0.000 0.231 56 N C 0.763 176.272 175.510 -0.002 0.000 1.134 56 N CA 0.523 53.573 53.050 -0.001 0.000 0.856 56 N CB 1.210 39.697 38.487 -0.001 0.000 1.068 56 N HN 0.183 nan 8.380 nan 0.000 0.510 57 G N 0.896 109.695 108.800 -0.002 0.000 2.180 57 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 57 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 57 G C -0.084 174.815 174.900 -0.003 0.000 0.989 57 G CA 0.149 45.247 45.100 -0.003 0.000 0.692 57 G HN 0.432 nan 8.290 nan 0.000 0.526 58 Q N -0.086 119.712 119.800 -0.003 0.000 2.303 58 Q HA 0.423 4.763 4.340 -0.000 0.000 0.257 58 Q C 0.311 176.309 176.000 -0.004 0.000 0.941 58 Q CA -0.501 55.300 55.803 -0.003 0.000 0.931 58 Q CB 1.003 29.740 28.738 -0.002 0.000 1.215 58 Q HN 0.375 nan 8.270 nan 0.000 0.437 59 R N 1.877 122.374 120.500 -0.005 0.000 2.248 59 R HA 0.197 4.537 4.340 -0.000 0.000 0.337 59 R C -0.581 175.715 176.300 -0.006 0.000 1.106 59 R CA -0.318 55.779 56.100 -0.006 0.000 0.959 59 R CB 0.443 30.738 30.300 -0.007 0.000 1.075 59 R HN 0.337 nan 8.270 nan 0.000 0.480 60 V N 6.635 126.546 119.914 -0.005 0.000 2.421 60 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 60 V C -1.368 174.722 176.094 -0.007 0.000 1.031 60 V CA -1.334 60.963 62.300 -0.005 0.000 1.032 60 V CB 0.198 32.019 31.823 -0.004 0.000 1.009 60 V HN 0.599 nan 8.190 nan 0.000 0.477 61 P HA 0.117 nan 4.420 nan 0.000 0.270 61 P C -0.348 176.946 177.300 -0.009 0.000 1.223 61 P CA -0.335 62.760 63.100 -0.009 0.000 0.785 61 P CB 0.810 32.505 31.700 -0.009 0.000 0.923 62 L N 2.145 123.361 121.223 -0.012 0.000 2.410 62 L HA 0.065 4.405 4.340 -0.000 0.000 0.273 62 L C 1.638 178.502 176.870 -0.010 0.000 1.144 62 L CA 0.130 54.963 54.840 -0.013 0.000 0.863 62 L CB -0.367 41.680 42.059 -0.019 0.000 1.140 62 L HN 0.397 nan 8.230 nan 0.000 0.463 63 E N 2.119 122.316 120.200 -0.006 0.000 2.527 63 E HA -0.036 4.314 4.350 -0.000 0.000 0.204 63 E C -0.409 176.189 176.600 -0.003 0.000 1.132 63 E CA 0.157 56.555 56.400 -0.003 0.000 0.905 63 E CB -0.063 29.637 29.700 0.000 0.000 0.875 63 E HN 0.347 nan 8.360 nan 0.000 0.548 64 V N 1.565 121.475 119.914 -0.007 0.000 2.540 64 V HA 0.162 4.282 4.120 -0.000 0.000 0.302 64 V C 0.046 176.134 176.094 -0.010 0.000 1.035 64 V CA -0.968 61.328 62.300 -0.007 0.000 0.873 64 V CB 2.043 33.860 31.823 -0.009 0.000 0.992 64 V HN 0.020 nan 8.190 nan 0.000 0.428 65 K N 2.067 122.463 120.400 -0.007 0.000 2.107 65 K HA 0.306 4.625 4.320 -0.000 0.000 0.251 65 K C 0.299 176.892 176.600 -0.012 0.000 1.012 65 K CA -0.519 55.763 56.287 -0.009 0.000 0.920 65 K CB 1.147 33.645 32.500 -0.005 0.000 1.033 65 K HN 0.716 nan 8.250 nan 0.000 0.478 66 E N 0.894 121.085 120.200 -0.015 0.000 2.053 66 E HA 0.038 4.387 4.350 -0.000 0.000 0.297 66 E C -0.069 176.524 176.600 -0.012 0.000 1.173 66 E CA -0.121 56.267 56.400 -0.019 0.000 1.219 66 E CB -0.770 28.916 29.700 -0.023 0.000 1.103 66 E HN 0.834 nan 8.360 nan 0.000 0.476 67 G N 3.134 111.930 108.800 -0.007 0.000 3.216 67 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.221 67 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.221 67 G C -0.442 174.463 174.900 0.009 0.000 0.949 67 G CA -0.622 44.480 45.100 0.002 0.000 0.952 67 G HN 0.406 nan 8.290 nan 0.000 0.657 68 D N 0.299 120.704 120.400 0.009 0.000 2.387 68 D HA 0.486 5.126 4.640 -0.000 0.000 0.251 68 D C 0.598 176.914 176.300 0.027 0.000 1.141 68 D CA -0.127 53.882 54.000 0.016 0.000 0.987 68 D CB 1.463 42.271 40.800 0.013 0.000 1.116 68 D HN 0.170 nan 8.370 nan 0.000 0.491 69 I N 1.162 121.751 120.570 0.032 0.000 2.312 69 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 69 I C -0.163 175.989 176.117 0.059 0.000 1.031 69 I CA -0.559 60.769 61.300 0.046 0.000 1.293 69 I CB 0.950 38.972 38.000 0.037 0.000 1.403 69 I HN -0.139 nan 8.210 nan 0.000 0.484 70 V N 6.942 126.912 119.914 0.094 0.000 2.630 70 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 70 V C -0.016 176.196 176.094 0.197 0.000 1.046 70 V CA -0.823 61.554 62.300 0.128 0.000 0.934 70 V CB 2.368 34.264 31.823 0.121 0.000 1.003 70 V HN 0.363 nan 8.190 nan 0.000 0.451 71 V N 4.718 124.725 119.914 0.155 0.000 2.350 71 V HA 0.589 4.709 4.120 -0.000 0.000 0.285 71 V C -0.610 175.559 176.094 0.125 0.000 1.014 71 V CA -0.316 62.026 62.300 0.071 0.000 0.831 71 V CB 0.881 32.705 31.823 0.003 0.000 1.000 71 V HN 0.781 nan 8.190 nan 0.000 0.433 72 F N 2.684 122.600 119.950 -0.056 0.000 2.603 72 F HA 0.908 5.434 4.527 -0.000 0.000 0.317 72 F C 0.306 176.017 175.800 -0.148 0.000 1.066 72 F CA -1.511 56.432 58.000 -0.095 0.000 0.941 72 F CB 1.681 40.624 39.000 -0.096 0.000 1.291 72 F HN 0.436 nan 8.300 nan 0.000 0.472 73 A N 2.665 125.385 122.820 -0.165 0.000 2.785 73 A HA 0.160 4.480 4.320 -0.000 0.000 0.294 73 A C 1.469 178.736 177.584 -0.529 0.000 1.597 73 A CA -0.067 51.703 52.037 -0.446 0.000 1.283 73 A CB -0.935 17.625 19.000 -0.734 0.000 1.088 73 A HN 0.947 nan 8.150 nan 0.000 0.568 74 K N 1.360 121.492 120.400 -0.447 0.000 2.296 74 K HA -0.359 3.961 4.320 -0.000 0.000 0.206 74 K C 1.308 177.908 176.600 0.001 0.000 1.042 74 K CA 2.533 58.667 56.287 -0.255 0.000 0.934 74 K CB -1.075 31.289 32.500 -0.227 0.000 0.727 74 K HN 0.852 nan 8.250 nan 0.000 0.480 75 Y N 0.819 121.155 120.300 0.060 0.000 2.242 75 Y HA 0.196 4.746 4.550 -0.000 0.000 0.291 75 Y C 1.370 177.323 175.900 0.089 0.000 1.137 75 Y CA 0.127 58.265 58.100 0.064 0.000 1.181 75 Y CB -1.006 37.475 38.460 0.035 0.000 0.989 75 Y HN 0.062 nan 8.280 nan 0.000 0.527 76 G N -0.546 108.243 108.800 -0.019 0.000 2.522 76 G HA2 0.464 4.424 3.960 -0.000 0.000 0.304 76 G HA3 0.464 4.424 3.960 -0.000 0.000 0.304 76 G C -0.134 174.801 174.900 0.057 0.000 1.210 76 G CA -0.363 44.799 45.100 0.103 0.000 0.960 76 G HN 1.073 nan 8.290 nan 0.000 0.497 77 G N -0.923 107.903 108.800 0.044 0.000 3.307 77 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 77 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 77 G C -0.021 174.888 174.900 0.014 0.000 0.983 77 G CA -0.214 44.886 45.100 -0.001 0.000 0.804 77 G HN 0.936 nan 8.290 nan 0.000 0.531 78 T N 2.683 117.242 114.554 0.008 0.000 2.937 78 T HA 0.389 4.739 4.350 -0.000 0.000 0.316 78 T C 0.638 175.346 174.700 0.015 0.000 1.079 78 T CA 0.638 62.747 62.100 0.016 0.000 1.131 78 T CB 0.757 69.631 68.868 0.011 0.000 1.000 78 T HN 0.589 nan 8.240 nan 0.000 0.549 79 E N 1.285 121.502 120.200 0.029 0.000 2.256 79 E HA 0.679 5.029 4.350 -0.000 0.000 0.267 79 E C -0.868 175.757 176.600 0.042 0.000 0.892 79 E CA -0.711 55.712 56.400 0.037 0.000 0.775 79 E CB 1.915 31.639 29.700 0.040 0.000 1.207 79 E HN 0.346 nan 8.360 nan 0.000 0.420 80 I N 0.645 121.252 120.570 0.063 0.000 3.093 80 I HA 0.219 4.389 4.170 -0.000 0.000 0.308 80 I C -0.891 175.282 176.117 0.094 0.000 1.303 80 I CA -0.621 60.719 61.300 0.067 0.000 0.975 80 I CB 2.380 40.419 38.000 0.064 0.000 1.286 80 I HN 0.457 nan 8.210 nan 0.000 0.459 81 E N 3.615 123.858 120.200 0.072 0.000 2.227 81 E HA 0.803 5.153 4.350 -0.000 0.000 0.268 81 E C -1.717 174.944 176.600 0.102 0.000 0.907 81 E CA -0.552 55.887 56.400 0.065 0.000 0.786 81 E CB 1.946 31.651 29.700 0.010 0.000 1.191 81 E HN 0.516 nan 8.360 nan 0.000 0.411 82 I N 2.527 123.184 120.570 0.146 0.000 2.607 82 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 82 I C -1.056 175.127 176.117 0.109 0.000 1.129 82 I CA -0.813 60.565 61.300 0.130 0.000 1.042 82 I CB 2.019 40.113 38.000 0.157 0.000 1.242 82 I HN 0.670 nan 8.210 nan 0.000 0.421 83 D N 4.397 124.835 120.400 0.064 0.000 2.692 83 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 83 D C 0.759 177.083 176.300 0.038 0.000 1.172 83 D CA 1.909 55.937 54.000 0.047 0.000 0.636 83 D CB -0.882 39.948 40.800 0.051 0.000 1.028 83 D HN 1.175 nan 8.370 nan 0.000 0.419 84 G N -0.095 108.719 108.800 0.024 0.000 2.401 84 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.283 84 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.283 84 G C -0.208 174.678 174.900 -0.024 0.000 1.117 84 G CA 0.252 45.353 45.100 0.001 0.000 1.051 84 G HN 0.537 nan 8.290 nan 0.000 0.510 85 E N -0.766 119.404 120.200 -0.050 0.000 2.745 85 E HA 0.199 4.549 4.350 -0.000 0.000 0.306 85 E C -0.507 175.912 176.600 -0.303 0.000 1.090 85 E CA -0.551 55.738 56.400 -0.185 0.000 0.893 85 E CB 1.038 30.610 29.700 -0.213 0.000 1.205 85 E HN 0.596 nan 8.360 nan 0.000 0.438 86 E N 2.686 122.636 120.200 -0.417 0.000 2.183 86 E HA 0.633 4.983 4.350 -0.000 0.000 0.271 86 E C -1.083 175.201 176.600 -0.527 0.000 0.919 86 E CA -0.561 55.640 56.400 -0.333 0.000 0.781 86 E CB 1.498 31.116 29.700 -0.137 0.000 1.140 86 E HN 0.290 nan 8.360 nan 0.000 0.402 87 Y N 0.496 120.791 120.300 -0.009 0.000 2.790 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.323 87 Y C -0.559 175.319 175.900 -0.036 0.000 1.230 87 Y CA -1.325 56.762 58.100 -0.022 0.000 1.121 87 Y CB 1.517 39.957 38.460 -0.033 0.000 1.328 87 Y HN 0.307 nan 8.280 nan 0.000 0.514 88 V N 2.226 122.205 119.914 0.108 0.000 2.483 88 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 88 V C -0.543 175.498 176.094 -0.088 0.000 1.027 88 V CA -0.824 61.464 62.300 -0.020 0.000 0.855 88 V CB 1.509 33.265 31.823 -0.112 0.000 0.995 88 V HN 0.535 nan 8.190 nan 0.000 0.424 89 I N 6.337 126.869 120.570 -0.063 0.000 2.278 89 I HA 0.288 4.457 4.170 -0.000 0.000 0.296 89 I C -0.293 175.758 176.117 -0.109 0.000 1.121 89 I CA 0.252 61.503 61.300 -0.081 0.000 1.267 89 I CB 0.200 38.172 38.000 -0.047 0.000 1.447 89 I HN 0.414 nan 8.210 nan 0.000 0.509 90 L N 4.723 125.846 121.223 -0.167 0.000 2.334 90 L HA 0.518 4.858 4.340 -0.000 0.000 0.270 90 L C 0.501 177.304 176.870 -0.111 0.000 1.018 90 L CA -0.487 54.249 54.840 -0.172 0.000 0.811 90 L CB 1.611 43.476 42.059 -0.323 0.000 1.271 90 L HN 0.419 nan 8.230 nan 0.000 0.443 91 S N -0.377 115.278 115.700 -0.075 0.000 2.694 91 S HA 0.083 4.553 4.470 -0.000 0.000 0.278 91 S C 0.928 175.502 174.600 -0.044 0.000 1.152 91 S CA -0.614 57.558 58.200 -0.047 0.000 1.010 91 S CB 1.198 64.385 63.200 -0.022 0.000 1.104 91 S HN 0.787 nan 8.310 nan 0.000 0.547 92 E N 0.612 120.796 120.200 -0.026 0.000 2.299 92 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 92 E C 1.541 178.139 176.600 -0.004 0.000 0.998 92 E CA 0.465 56.855 56.400 -0.018 0.000 0.851 92 E CB -0.024 29.669 29.700 -0.013 0.000 0.795 92 E HN 0.442 nan 8.360 nan 0.000 0.492 93 R N 0.917 121.417 120.500 0.000 0.000 2.073 93 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 93 R C 1.859 178.169 176.300 0.015 0.000 1.134 93 R CA 1.747 57.854 56.100 0.013 0.000 0.952 93 R CB -0.233 30.079 30.300 0.020 0.000 0.850 93 R HN 0.239 nan 8.270 nan 0.000 0.433 94 D N 0.950 121.352 120.400 0.004 0.000 2.218 94 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 94 D C 0.560 176.889 176.300 0.049 0.000 0.976 94 D CA 0.843 54.845 54.000 0.004 0.000 0.853 94 D CB -0.119 40.667 40.800 -0.023 0.000 0.939 94 D HN 0.169 nan 8.370 nan 0.000 0.481 95 L N 1.289 122.530 121.223 0.030 0.000 2.418 95 L HA 0.109 4.449 4.340 -0.000 0.000 0.274 95 L C 1.457 178.358 176.870 0.052 0.000 1.135 95 L CA -0.246 54.627 54.840 0.056 0.000 0.870 95 L CB 0.957 43.026 42.059 0.016 0.000 1.154 95 L HN -0.148 nan 8.230 nan 0.000 0.462 96 L N 3.512 124.776 121.223 0.068 0.000 2.425 96 L HA 0.456 4.796 4.340 -0.000 0.000 0.215 96 L C 0.739 177.628 176.870 0.032 0.000 1.065 96 L CA 0.284 55.148 54.840 0.040 0.000 0.842 96 L CB 0.149 42.224 42.059 0.027 0.000 1.033 96 L HN 0.794 nan 8.230 nan 0.000 0.474 97 A N -1.027 121.818 122.820 0.041 0.000 2.483 97 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 97 A C -1.745 175.862 177.584 0.037 0.000 1.077 97 A CA -0.464 51.591 52.037 0.030 0.000 0.633 97 A CB 1.018 20.030 19.000 0.020 0.000 1.318 97 A HN -0.258 nan 8.150 nan 0.000 0.455 98 V N 0.020 119.950 119.914 0.027 0.000 2.789 98 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 98 V C -1.219 174.888 176.094 0.022 0.000 1.073 98 V CA -0.529 61.788 62.300 0.029 0.000 0.921 98 V CB 1.685 33.521 31.823 0.023 0.000 1.009 98 V HN 0.717 nan 8.190 nan 0.000 0.426 99 L N 3.512 124.749 121.223 0.023 0.000 2.264 99 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 99 L C 0.054 176.933 176.870 0.014 0.000 1.044 99 L CA 0.420 55.270 54.840 0.016 0.000 0.807 99 L CB 1.219 43.287 42.059 0.016 0.000 1.192 99 L HN 0.741 nan 8.230 nan 0.000 0.425 100 Q N 0.000 119.806 119.800 0.011 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481