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_T 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 0.000 176.600 176.600 -0.000 0.000 0.988 5 K CA 0.000 56.290 56.287 0.005 0.000 0.838 5 K CB 0.000 32.502 32.500 0.004 0.000 1.064 6 T N 1.134 115.690 114.554 0.002 0.000 2.940 6 T HA 0.412 4.762 4.350 -0.000 0.000 0.309 6 T C 0.562 175.251 174.700 -0.018 0.000 1.056 6 T CA -0.251 61.846 62.100 -0.005 0.000 1.137 6 T CB 1.114 69.983 68.868 0.001 0.000 0.976 6 T HN -0.117 nan 8.240 nan 0.000 0.547 7 V N 3.249 123.145 119.914 -0.030 0.000 2.680 7 V HA 0.433 4.553 4.120 -0.000 0.000 0.309 7 V C -0.046 176.010 176.094 -0.064 0.000 1.052 7 V CA -1.147 61.123 62.300 -0.051 0.000 0.908 7 V CB 1.669 33.465 31.823 -0.044 0.000 1.001 7 V HN 0.833 nan 8.190 nan 0.000 0.431 8 I N 3.978 124.488 120.570 -0.099 0.000 2.395 8 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 8 I C 0.502 176.568 176.117 -0.086 0.000 1.023 8 I CA 0.188 61.425 61.300 -0.105 0.000 1.350 8 I CB 0.533 38.429 38.000 -0.173 0.000 1.409 8 I HN 0.439 nan 8.210 nan 0.000 0.507 9 K N 7.415 127.776 120.400 -0.065 0.000 2.484 9 K HA 0.357 4.677 4.320 -0.000 0.000 0.226 9 K C -2.331 174.240 176.600 -0.050 0.000 1.031 9 K CA -1.519 54.736 56.287 -0.053 0.000 1.026 9 K CB 0.754 33.231 32.500 -0.039 0.000 1.412 9 K HN 0.411 nan 8.250 nan 0.000 0.492 10 P HA 0.057 nan 4.420 nan 0.000 0.270 10 P C -0.140 177.136 177.300 -0.040 0.000 1.223 10 P CA -0.108 62.960 63.100 -0.053 0.000 0.785 10 P CB 1.132 32.794 31.700 -0.064 0.000 0.923 11 L N 0.149 121.351 121.223 -0.034 0.000 2.849 11 L HA 0.447 4.787 4.340 -0.000 0.000 0.230 11 L C 1.454 178.309 176.870 -0.025 0.000 1.589 11 L CA -1.001 53.823 54.840 -0.026 0.000 1.664 11 L CB -0.584 41.462 42.059 -0.021 0.000 2.392 11 L HN 0.459 nan 8.230 nan 0.000 0.586 12 G N 1.745 110.533 108.800 -0.019 0.000 2.735 12 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.314 12 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.314 12 G C 0.527 175.415 174.900 -0.019 0.000 0.407 12 G CA 1.152 46.242 45.100 -0.016 0.000 1.432 12 G HN 0.925 nan 8.290 nan 0.000 0.308 13 D N -0.315 120.072 120.400 -0.022 0.000 3.079 13 D HA -0.236 4.404 4.640 -0.000 0.000 0.214 13 D C 0.410 176.690 176.300 -0.033 0.000 1.145 13 D CA 1.472 55.457 54.000 -0.024 0.000 0.958 13 D CB -1.555 39.234 40.800 -0.017 0.000 1.117 13 D HN 0.665 nan 8.370 nan 0.000 0.416 14 R N 0.049 120.526 120.500 -0.037 0.000 2.438 14 R HA 0.569 4.909 4.340 -0.000 0.000 0.287 14 R C 0.789 177.052 176.300 -0.062 0.000 1.077 14 R CA -0.083 55.987 56.100 -0.050 0.000 1.034 14 R CB 1.523 31.796 30.300 -0.046 0.000 0.993 14 R HN 0.242 nan 8.270 nan 0.000 0.459 15 V N -0.259 119.607 119.914 -0.080 0.000 3.193 15 V HA 0.667 4.787 4.120 -0.000 0.000 0.320 15 V C -0.283 175.744 176.094 -0.113 0.000 1.112 15 V CA -0.875 61.371 62.300 -0.091 0.000 1.026 15 V CB 2.048 33.815 31.823 -0.092 0.000 1.128 15 V HN 0.375 nan 8.190 nan 0.000 0.452 16 V N 1.601 121.443 119.914 -0.120 0.000 2.398 16 V HA 0.437 4.557 4.120 -0.000 0.000 0.282 16 V C -0.244 175.780 176.094 -0.115 0.000 1.014 16 V CA -0.246 61.973 62.300 -0.136 0.000 0.838 16 V CB 1.393 33.103 31.823 -0.188 0.000 1.018 16 V HN 0.781 nan 8.190 nan 0.000 0.432 17 V N 4.070 123.920 119.914 -0.106 0.000 2.716 17 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 17 V C -0.040 176.108 176.094 0.091 0.000 1.053 17 V CA -0.925 61.339 62.300 -0.060 0.000 0.984 17 V CB 2.077 33.771 31.823 -0.215 0.000 1.021 17 V HN 0.698 nan 8.190 nan 0.000 0.467 18 K N 3.423 123.908 120.400 0.142 0.000 2.527 18 K HA 0.416 4.736 4.320 -0.000 0.000 0.240 18 K C 0.033 176.704 176.600 0.118 0.000 0.989 18 K CA -0.439 55.966 56.287 0.196 0.000 0.985 18 K CB 0.304 32.966 32.500 0.270 0.000 1.221 18 K HN 0.604 nan 8.250 nan 0.000 0.458 19 R N 2.382 122.953 120.500 0.119 0.000 2.595 19 R HA -0.028 4.312 4.340 -0.000 0.000 0.269 19 R C -0.035 176.315 176.300 0.084 0.000 0.977 19 R CA 0.877 57.060 56.100 0.139 0.000 1.093 19 R CB 0.108 30.480 30.300 0.121 0.000 0.904 19 R HN 0.539 nan 8.270 nan 0.000 0.425 20 I N 2.330 122.946 120.570 0.076 0.000 2.439 20 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 20 I C 0.203 176.334 176.117 0.023 0.000 1.021 20 I CA -0.952 60.373 61.300 0.043 0.000 1.091 20 I CB 1.658 39.684 38.000 0.043 0.000 1.242 20 I HN 0.585 nan 8.210 nan 0.000 0.439 21 E N 5.309 125.517 120.200 0.013 0.000 2.384 21 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 21 E C -0.584 176.016 176.600 0.001 0.000 1.012 21 E CA -0.327 56.076 56.400 0.004 0.000 0.901 21 E CB 0.820 30.520 29.700 0.001 0.000 0.967 21 E HN 0.436 nan 8.360 nan 0.000 0.435 22 E N 2.161 122.358 120.200 -0.005 0.000 2.404 22 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 22 E C -0.212 176.385 176.600 -0.004 0.000 1.074 22 E CA -0.092 56.304 56.400 -0.007 0.000 0.917 22 E CB 0.345 30.038 29.700 -0.012 0.000 0.965 22 E HN 0.420 nan 8.360 nan 0.000 0.433 23 E N 2.649 122.846 120.200 -0.004 0.000 2.458 23 E HA -0.090 4.260 4.350 -0.000 0.000 0.264 23 E C -1.472 175.126 176.600 -0.003 0.000 1.097 23 E CA -0.719 55.680 56.400 -0.003 0.000 0.973 23 E CB -0.037 29.662 29.700 -0.002 0.000 0.963 23 E HN 0.386 nan 8.360 nan 0.000 0.451 24 P HA -0.128 nan 4.420 nan 0.000 0.216 24 P C -0.232 177.066 177.300 -0.003 0.000 1.153 24 P CA 1.505 64.604 63.100 -0.003 0.000 0.848 24 P CB 0.310 32.009 31.700 -0.002 0.000 0.787 25 K N -1.070 119.328 120.400 -0.003 0.000 2.416 25 K HA 0.472 4.792 4.320 -0.000 0.000 0.244 25 K C 0.724 177.322 176.600 -0.004 0.000 1.044 25 K CA -0.516 55.769 56.287 -0.003 0.000 0.972 25 K CB 0.539 33.037 32.500 -0.002 0.000 1.286 25 K HN 0.024 nan 8.250 nan 0.000 0.500 26 T N -2.779 111.773 114.554 -0.004 0.000 2.819 26 T HA 0.183 4.533 4.350 -0.000 0.000 0.271 26 T C 0.925 175.623 174.700 -0.004 0.000 0.986 26 T CA -0.785 61.312 62.100 -0.004 0.000 0.989 26 T CB 0.691 69.556 68.868 -0.005 0.000 1.396 26 T HN 0.646 nan 8.240 nan 0.000 0.597 27 K N -0.492 119.905 120.400 -0.004 0.000 2.442 27 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 27 K C 1.655 178.254 176.600 -0.003 0.000 1.044 27 K CA 1.192 57.477 56.287 -0.003 0.000 0.948 27 K CB -0.473 32.025 32.500 -0.003 0.000 0.762 27 K HN 0.638 nan 8.250 nan 0.000 0.472 28 G N -0.048 108.750 108.800 -0.003 0.000 3.044 28 G HA2 0.293 4.252 3.960 -0.000 0.000 0.223 28 G HA3 0.293 4.252 3.960 -0.000 0.000 0.223 28 G C 0.877 175.776 174.900 -0.002 0.000 1.123 28 G CA 0.060 45.158 45.100 -0.002 0.000 0.765 28 G HN 0.488 nan 8.290 nan 0.000 0.546 29 G N 0.187 108.985 108.800 -0.002 0.000 2.179 29 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 29 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 29 G C 0.363 175.262 174.900 -0.002 0.000 0.990 29 G CA -0.093 45.006 45.100 -0.002 0.000 0.646 29 G HN 0.420 nan 8.290 nan 0.000 0.517 30 I N 2.338 122.907 120.570 -0.002 0.000 2.483 30 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 30 I C 0.957 177.072 176.117 -0.003 0.000 1.112 30 I CA -0.287 61.012 61.300 -0.002 0.000 1.350 30 I CB 0.909 38.908 38.000 -0.003 0.000 1.419 30 I HN -0.097 nan 8.210 nan 0.000 0.523 31 V N 8.234 128.147 119.914 -0.002 0.000 2.409 31 V HA -0.033 4.087 4.120 -0.000 0.000 0.270 31 V C 0.429 176.521 176.094 -0.003 0.000 1.019 31 V CA -0.042 62.256 62.300 -0.002 0.000 1.066 31 V CB 0.473 32.295 31.823 -0.002 0.000 1.021 31 V HN 0.413 nan 8.190 nan 0.000 0.476 32 L N 9.611 130.832 121.223 -0.003 0.000 2.436 32 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 32 L C -1.630 175.238 176.870 -0.003 0.000 1.168 32 L CA -0.996 53.842 54.840 -0.003 0.000 0.815 32 L CB 0.986 43.042 42.059 -0.004 0.000 1.109 32 L HN 0.465 nan 8.230 nan 0.000 0.462 33 P HA 0.154 nan 4.420 nan 0.000 0.285 33 P C -0.949 176.349 177.300 -0.003 0.000 1.259 33 P CA -0.485 62.613 63.100 -0.002 0.000 0.794 33 P CB 0.773 32.472 31.700 -0.002 0.000 0.940 34 D N 1.027 121.425 120.400 -0.002 0.000 2.370 34 D HA -0.049 4.591 4.640 -0.000 0.000 0.256 34 D C 0.593 176.892 176.300 -0.002 0.000 1.197 34 D CA 0.459 54.458 54.000 -0.002 0.000 0.922 34 D CB -0.870 39.928 40.800 -0.003 0.000 0.911 34 D HN 0.233 nan 8.370 nan 0.000 0.517 35 T N -1.287 113.266 114.554 -0.002 0.000 2.955 35 T HA 0.313 4.663 4.350 -0.000 0.000 0.251 35 T C 1.816 176.516 174.700 -0.001 0.000 1.002 35 T CA 0.360 62.459 62.100 -0.001 0.000 0.970 35 T CB 0.544 69.412 68.868 -0.001 0.000 1.091 35 T HN 0.318 nan 8.240 nan 0.000 0.495 36 A N 2.290 125.109 122.820 -0.002 0.000 1.911 36 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 36 A C 1.188 178.769 177.584 -0.004 0.000 1.189 36 A CA 0.367 52.402 52.037 -0.003 0.000 0.639 36 A CB -0.268 18.730 19.000 -0.003 0.000 0.839 36 A HN 0.548 nan 8.150 nan 0.000 0.449 37 K N 1.595 121.992 120.400 -0.005 0.000 2.322 37 K HA 0.334 4.654 4.320 -0.000 0.000 0.283 37 K C -0.821 175.775 176.600 -0.006 0.000 1.042 37 K CA -0.169 56.114 56.287 -0.007 0.000 0.958 37 K CB 0.852 33.348 32.500 -0.007 0.000 0.984 37 K HN 0.471 nan 8.250 nan 0.000 0.473 38 E N 2.390 122.585 120.200 -0.009 0.000 2.302 38 E HA 0.186 4.536 4.350 -0.000 0.000 0.255 38 E C -0.751 175.842 176.600 -0.012 0.000 1.099 38 E CA -1.152 55.244 56.400 -0.007 0.000 0.929 38 E CB 0.845 30.541 29.700 -0.007 0.000 1.203 38 E HN 0.386 nan 8.360 nan 0.000 0.459 39 K N 2.478 122.874 120.400 -0.006 0.000 2.484 39 K HA 0.061 4.381 4.320 -0.000 0.000 0.280 39 K C -2.052 174.523 176.600 -0.043 0.000 1.013 39 K CA -1.009 55.275 56.287 -0.006 0.000 1.029 39 K CB -0.203 32.308 32.500 0.018 0.000 0.902 39 K HN 0.323 nan 8.250 nan 0.000 0.481 40 P HA -0.067 nan 4.420 nan 0.000 0.268 40 P C -0.616 176.546 177.300 -0.230 0.000 1.208 40 P CA 0.211 63.260 63.100 -0.084 0.000 0.777 40 P CB 0.613 32.300 31.700 -0.023 0.000 0.875 41 Q N 0.487 120.074 119.800 -0.355 0.000 2.220 41 Q HA 0.140 4.479 4.340 -0.000 0.000 0.205 41 Q C 0.214 175.794 176.000 -0.700 0.000 0.865 41 Q CA 0.153 55.472 55.803 -0.806 0.000 0.960 41 Q CB 0.331 28.752 28.738 -0.528 0.000 1.097 41 Q HN 0.458 nan 8.270 nan 0.000 0.493 42 K N -0.231 120.048 120.400 -0.201 0.000 2.306 42 K HA 0.812 5.132 4.320 -0.000 0.000 0.236 42 K C -0.236 176.530 176.600 0.276 0.000 1.013 42 K CA -0.715 55.619 56.287 0.078 0.000 0.857 42 K CB 1.994 34.507 32.500 0.021 0.000 1.214 42 K HN 0.072 nan 8.250 nan 0.000 0.449 43 G N 0.624 109.557 108.800 0.222 0.000 2.340 43 G HA2 0.120 4.080 3.960 -0.000 0.000 0.300 43 G HA3 0.120 4.080 3.960 -0.000 0.000 0.300 43 G C -1.843 173.121 174.900 0.108 0.000 1.488 43 G CA -0.957 44.245 45.100 0.170 0.000 0.878 43 G HN 0.310 nan 8.290 nan 0.000 0.618 44 K N 0.082 120.528 120.400 0.076 0.000 2.138 44 K HA 0.609 4.929 4.320 -0.000 0.000 0.263 44 K C 0.163 176.777 176.600 0.024 0.000 0.965 44 K CA -0.722 55.593 56.287 0.047 0.000 0.868 44 K CB 2.388 34.914 32.500 0.044 0.000 1.083 44 K HN 0.320 nan 8.250 nan 0.000 0.443 45 V N 4.377 124.290 119.914 -0.000 0.000 2.614 45 V HA 0.020 4.140 4.120 -0.000 0.000 0.291 45 V C 0.975 177.049 176.094 -0.034 0.000 1.049 45 V CA 0.032 62.314 62.300 -0.031 0.000 1.038 45 V CB 0.763 32.564 31.823 -0.036 0.000 0.980 45 V HN 0.705 nan 8.190 nan 0.000 0.481 46 I N 2.646 123.174 120.570 -0.069 0.000 4.154 46 I HA 0.449 4.619 4.170 -0.000 0.000 0.334 46 I C 0.724 176.775 176.117 -0.109 0.000 1.371 46 I CA 0.392 61.639 61.300 -0.089 0.000 1.110 46 I CB 0.207 38.121 38.000 -0.143 0.000 1.085 46 I HN 0.711 nan 8.210 nan 0.000 0.398 47 A N 1.421 124.179 122.820 -0.103 0.000 2.483 47 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 47 A C -0.447 177.090 177.584 -0.079 0.000 1.052 47 A CA -0.507 51.474 52.037 -0.094 0.000 0.978 47 A CB -0.099 18.829 19.000 -0.121 0.000 1.506 47 A HN -0.091 nan 8.150 nan 0.000 0.388 48 V N 0.753 120.631 119.914 -0.059 0.000 2.953 48 V HA 0.897 5.017 4.120 -0.000 0.000 0.304 48 V C 0.982 177.048 176.094 -0.047 0.000 1.073 48 V CA 0.209 62.479 62.300 -0.051 0.000 1.064 48 V CB 1.164 32.964 31.823 -0.038 0.000 1.047 48 V HN 1.309 nan 8.190 nan 0.000 0.478 49 G N 0.577 109.352 108.800 -0.042 0.000 3.108 49 G HA2 0.546 4.506 3.960 -0.000 0.000 0.268 49 G HA3 0.546 4.506 3.960 -0.000 0.000 0.268 49 G C -0.287 174.596 174.900 -0.028 0.000 1.361 49 G CA -0.716 44.362 45.100 -0.036 0.000 1.047 49 G HN 0.751 nan 8.290 nan 0.000 0.540 50 T N 0.354 114.893 114.554 -0.024 0.000 2.934 50 T HA 0.346 4.696 4.350 -0.000 0.000 0.321 50 T C 1.255 175.944 174.700 -0.018 0.000 1.080 50 T CA 0.778 62.867 62.100 -0.019 0.000 1.132 50 T CB 0.533 69.391 68.868 -0.017 0.000 1.039 50 T HN 0.796 nan 8.240 nan 0.000 0.543 51 G N 1.522 110.313 108.800 -0.015 0.000 2.583 51 G HA2 0.311 4.271 3.960 -0.000 0.000 0.275 51 G HA3 0.311 4.271 3.960 -0.000 0.000 0.275 51 G C -0.039 174.854 174.900 -0.012 0.000 1.342 51 G CA -0.805 44.287 45.100 -0.013 0.000 1.030 51 G HN 0.879 nan 8.290 nan 0.000 0.520 52 R N -0.728 119.766 120.500 -0.010 0.000 2.202 52 R HA 0.339 4.679 4.340 -0.000 0.000 0.334 52 R C -0.911 175.386 176.300 -0.006 0.000 1.036 52 R CA -0.680 55.416 56.100 -0.008 0.000 0.878 52 R CB 1.077 31.373 30.300 -0.006 0.000 1.067 52 R HN 0.089 nan 8.270 nan 0.000 0.457 53 V N 5.950 125.861 119.914 -0.006 0.000 2.416 53 V HA -0.086 4.034 4.120 -0.000 0.000 0.260 53 V C 1.045 177.137 176.094 -0.003 0.000 1.018 53 V CA 0.238 62.535 62.300 -0.004 0.000 1.120 53 V CB -0.629 31.191 31.823 -0.005 0.000 1.081 53 V HN 0.610 nan 8.190 nan 0.000 0.474 54 L N 4.354 125.575 121.223 -0.003 0.000 2.394 54 L HA 0.079 4.419 4.340 -0.000 0.000 0.229 54 L C 1.794 178.664 176.870 -0.001 0.000 1.225 54 L CA 0.734 55.573 54.840 -0.001 0.000 0.829 54 L CB -0.047 42.011 42.059 -0.001 0.000 1.195 54 L HN 0.693 nan 8.230 nan 0.000 0.548 55 E N -0.043 120.157 120.200 -0.000 0.000 2.265 55 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 55 E C -0.242 176.358 176.600 -0.000 0.000 0.996 55 E CA 1.074 57.474 56.400 0.000 0.000 0.832 55 E CB -0.089 29.611 29.700 0.001 0.000 0.756 55 E HN 0.649 nan 8.360 nan 0.000 0.491 56 N N -1.001 117.699 118.700 -0.001 0.000 2.918 56 N HA 0.213 4.953 4.740 -0.000 0.000 0.270 56 N C 0.511 176.020 175.510 -0.001 0.000 1.536 56 N CA 0.057 53.107 53.050 -0.001 0.000 0.877 56 N CB 0.466 38.953 38.487 -0.001 0.000 1.190 56 N HN 0.098 nan 8.380 nan 0.000 0.492 57 G N 0.544 109.343 108.800 -0.002 0.000 2.296 57 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.284 57 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.284 57 G C -0.146 174.752 174.900 -0.003 0.000 1.014 57 G CA 0.781 45.879 45.100 -0.002 0.000 0.686 57 G HN 0.645 nan 8.290 nan 0.000 0.540 58 Q N -0.107 119.692 119.800 -0.003 0.000 2.295 58 Q HA 0.399 4.739 4.340 -0.000 0.000 0.259 58 Q C 0.344 176.342 176.000 -0.004 0.000 0.976 58 Q CA -0.309 55.492 55.803 -0.003 0.000 0.923 58 Q CB 0.790 29.526 28.738 -0.002 0.000 1.185 58 Q HN 0.362 nan 8.270 nan 0.000 0.410 59 R N 2.023 122.521 120.500 -0.005 0.000 2.296 59 R HA 0.189 4.529 4.340 -0.000 0.000 0.327 59 R C -0.637 175.659 176.300 -0.006 0.000 1.137 59 R CA -0.348 55.748 56.100 -0.006 0.000 1.020 59 R CB 0.395 30.690 30.300 -0.007 0.000 1.110 59 R HN 0.366 nan 8.270 nan 0.000 0.499 60 V N 5.933 125.844 119.914 -0.005 0.000 2.450 60 V HA 0.047 4.167 4.120 -0.000 0.000 0.281 60 V C -1.762 174.328 176.094 -0.007 0.000 1.019 60 V CA -1.291 61.006 62.300 -0.005 0.000 1.062 60 V CB 0.218 32.038 31.823 -0.004 0.000 0.979 60 V HN 0.511 nan 8.190 nan 0.000 0.477 61 P HA 0.178 nan 4.420 nan 0.000 0.269 61 P C -0.539 176.755 177.300 -0.010 0.000 1.215 61 P CA -0.416 62.678 63.100 -0.009 0.000 0.780 61 P CB 0.446 32.141 31.700 -0.009 0.000 0.898 62 L N 1.964 123.179 121.223 -0.013 0.000 2.367 62 L HA 0.090 4.430 4.340 -0.000 0.000 0.275 62 L C 1.492 178.355 176.870 -0.010 0.000 1.129 62 L CA 0.596 55.428 54.840 -0.013 0.000 0.839 62 L CB -0.353 41.694 42.059 -0.019 0.000 1.133 62 L HN 0.418 nan 8.230 nan 0.000 0.453 63 E N 1.763 121.959 120.200 -0.007 0.000 2.527 63 E HA -0.023 4.327 4.350 -0.000 0.000 0.204 63 E C -0.464 176.134 176.600 -0.004 0.000 1.132 63 E CA 0.189 56.586 56.400 -0.004 0.000 0.905 63 E CB -0.052 29.648 29.700 -0.000 0.000 0.875 63 E HN 0.348 nan 8.360 nan 0.000 0.548 64 V N 1.697 121.606 119.914 -0.008 0.000 2.540 64 V HA 0.159 4.279 4.120 -0.000 0.000 0.302 64 V C 0.026 176.113 176.094 -0.012 0.000 1.035 64 V CA -0.954 61.341 62.300 -0.008 0.000 0.873 64 V CB 1.950 33.767 31.823 -0.011 0.000 0.992 64 V HN 0.016 nan 8.190 nan 0.000 0.428 65 K N 2.251 122.646 120.400 -0.009 0.000 2.154 65 K HA 0.274 4.594 4.320 -0.000 0.000 0.264 65 K C 0.348 176.939 176.600 -0.014 0.000 1.008 65 K CA -0.457 55.823 56.287 -0.011 0.000 0.937 65 K CB 1.175 33.672 32.500 -0.006 0.000 1.002 65 K HN 0.724 nan 8.250 nan 0.000 0.469 66 E N 1.176 121.366 120.200 -0.018 0.000 1.896 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.276 66 E C -0.001 176.589 176.600 -0.016 0.000 1.171 66 E CA -0.053 56.333 56.400 -0.023 0.000 1.118 66 E CB -0.765 28.919 29.700 -0.027 0.000 1.077 66 E HN 0.847 nan 8.360 nan 0.000 0.452 67 G N 3.371 112.164 108.800 -0.011 0.000 3.216 67 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.221 67 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.221 67 G C -0.452 174.452 174.900 0.006 0.000 0.949 67 G CA -0.576 44.523 45.100 -0.002 0.000 0.952 67 G HN 0.433 nan 8.290 nan 0.000 0.657 68 D N 0.301 120.704 120.400 0.006 0.000 2.388 68 D HA 0.484 5.124 4.640 -0.000 0.000 0.254 68 D C 0.565 176.880 176.300 0.024 0.000 1.111 68 D CA -0.187 53.821 54.000 0.013 0.000 0.993 68 D CB 1.536 42.343 40.800 0.011 0.000 1.118 68 D HN 0.166 nan 8.370 nan 0.000 0.502 69 I N 1.294 121.882 120.570 0.030 0.000 2.301 69 I HA 0.117 4.286 4.170 -0.000 0.000 0.292 69 I C -0.104 176.047 176.117 0.057 0.000 1.046 69 I CA -0.551 60.776 61.300 0.045 0.000 1.282 69 I CB 0.837 38.859 38.000 0.037 0.000 1.409 69 I HN -0.141 nan 8.210 nan 0.000 0.484 70 V N 7.008 126.975 119.914 0.088 0.000 2.612 70 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 70 V C 0.096 176.305 176.094 0.192 0.000 1.046 70 V CA -0.800 61.571 62.300 0.119 0.000 0.946 70 V CB 2.260 34.147 31.823 0.106 0.000 1.003 70 V HN 0.360 nan 8.190 nan 0.000 0.459 71 V N 4.867 124.872 119.914 0.151 0.000 2.357 71 V HA 0.575 4.695 4.120 -0.000 0.000 0.284 71 V C -0.522 175.655 176.094 0.139 0.000 1.018 71 V CA -0.306 62.045 62.300 0.085 0.000 0.841 71 V CB 0.766 32.597 31.823 0.012 0.000 0.991 71 V HN 0.781 nan 8.190 nan 0.000 0.437 72 F N 2.483 122.399 119.950 -0.056 0.000 2.603 72 F HA 0.904 5.431 4.527 -0.000 0.000 0.317 72 F C 0.296 176.008 175.800 -0.147 0.000 1.066 72 F CA -1.508 56.436 58.000 -0.094 0.000 0.941 72 F CB 1.713 40.656 39.000 -0.094 0.000 1.291 72 F HN 0.437 nan 8.300 nan 0.000 0.472 73 A N 2.866 125.590 122.820 -0.161 0.000 2.899 73 A HA 0.157 4.477 4.320 -0.000 0.000 0.287 73 A C 1.494 178.756 177.584 -0.537 0.000 1.715 73 A CA -0.036 51.734 52.037 -0.445 0.000 1.393 73 A CB -0.971 17.611 19.000 -0.697 0.000 1.070 73 A HN 0.946 nan 8.150 nan 0.000 0.587 74 K N 1.285 121.407 120.400 -0.463 0.000 2.248 74 K HA -0.362 3.958 4.320 -0.000 0.000 0.208 74 K C 1.356 177.950 176.600 -0.010 0.000 1.044 74 K CA 2.525 58.653 56.287 -0.265 0.000 0.933 74 K CB -1.108 31.246 32.500 -0.243 0.000 0.723 74 K HN 0.846 nan 8.250 nan 0.000 0.475 75 Y N 0.937 121.270 120.300 0.056 0.000 2.242 75 Y HA 0.178 4.728 4.550 -0.000 0.000 0.291 75 Y C 1.337 177.289 175.900 0.088 0.000 1.137 75 Y CA 0.158 58.295 58.100 0.061 0.000 1.181 75 Y CB -1.018 37.461 38.460 0.033 0.000 0.989 75 Y HN 0.076 nan 8.280 nan 0.000 0.527 76 G N -0.570 108.196 108.800 -0.057 0.000 2.522 76 G HA2 0.466 4.426 3.960 -0.000 0.000 0.304 76 G HA3 0.466 4.426 3.960 -0.000 0.000 0.304 76 G C -0.122 174.813 174.900 0.058 0.000 1.210 76 G CA -0.385 44.770 45.100 0.092 0.000 0.960 76 G HN 1.065 nan 8.290 nan 0.000 0.497 77 G N -0.648 108.181 108.800 0.048 0.000 3.399 77 G HA2 0.130 4.090 3.960 -0.000 0.000 0.685 77 G HA3 0.130 4.090 3.960 -0.000 0.000 0.685 77 G C 0.070 174.979 174.900 0.016 0.000 0.952 77 G CA -0.202 44.900 45.100 0.004 0.000 0.793 77 G HN 0.972 nan 8.290 nan 0.000 0.492 78 T N 2.354 116.915 114.554 0.012 0.000 2.856 78 T HA 0.351 4.701 4.350 -0.000 0.000 0.329 78 T C 0.634 175.344 174.700 0.017 0.000 1.094 78 T CA 0.812 62.924 62.100 0.019 0.000 1.112 78 T CB 0.633 69.509 68.868 0.014 0.000 1.009 78 T HN 0.619 nan 8.240 nan 0.000 0.550 79 E N 0.641 120.858 120.200 0.029 0.000 2.266 79 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 79 E C -1.001 175.624 176.600 0.042 0.000 0.879 79 E CA -0.687 55.736 56.400 0.038 0.000 0.762 79 E CB 1.990 31.714 29.700 0.040 0.000 1.199 79 E HN 0.330 nan 8.360 nan 0.000 0.422 80 I N 0.731 121.339 120.570 0.064 0.000 3.004 80 I HA 0.217 4.387 4.170 -0.000 0.000 0.305 80 I C -0.811 175.365 176.117 0.099 0.000 1.312 80 I CA -0.614 60.727 61.300 0.068 0.000 0.992 80 I CB 2.363 40.403 38.000 0.066 0.000 1.282 80 I HN 0.463 nan 8.210 nan 0.000 0.449 81 E N 3.950 124.191 120.200 0.069 0.000 2.221 81 E HA 0.826 5.176 4.350 -0.000 0.000 0.268 81 E C -1.644 175.018 176.600 0.103 0.000 0.933 81 E CA -0.577 55.856 56.400 0.055 0.000 0.809 81 E CB 1.937 31.635 29.700 -0.003 0.000 1.190 81 E HN 0.528 nan 8.360 nan 0.000 0.406 82 I N 2.369 123.024 120.570 0.142 0.000 2.649 82 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 82 I C -1.224 174.959 176.117 0.110 0.000 1.222 82 I CA -0.739 60.642 61.300 0.133 0.000 1.046 82 I CB 1.986 40.086 38.000 0.167 0.000 1.272 82 I HN 0.667 nan 8.210 nan 0.000 0.425 83 D N 4.394 124.832 120.400 0.063 0.000 2.686 83 D HA -0.146 4.494 4.640 -0.000 0.000 0.235 83 D C 0.754 177.075 176.300 0.036 0.000 1.160 83 D CA 1.969 55.997 54.000 0.046 0.000 0.645 83 D CB -0.836 39.995 40.800 0.050 0.000 1.039 83 D HN 1.207 nan 8.370 nan 0.000 0.423 84 G N -0.250 108.561 108.800 0.019 0.000 2.417 84 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.291 84 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.291 84 G C -0.312 174.568 174.900 -0.033 0.000 1.094 84 G CA 0.249 45.345 45.100 -0.006 0.000 1.146 84 G HN 0.494 nan 8.290 nan 0.000 0.519 85 E N -0.472 119.684 120.200 -0.074 0.000 2.935 85 E HA 0.381 4.731 4.350 -0.000 0.000 0.321 85 E C -0.491 175.868 176.600 -0.401 0.000 1.070 85 E CA -0.147 56.110 56.400 -0.239 0.000 0.882 85 E CB 0.497 30.078 29.700 -0.197 0.000 1.224 85 E HN 0.714 nan 8.360 nan 0.000 0.445 86 E N 2.918 122.805 120.200 -0.521 0.000 2.195 86 E HA 0.723 5.073 4.350 -0.000 0.000 0.271 86 E C -0.743 175.504 176.600 -0.588 0.000 0.923 86 E CA -0.648 55.516 56.400 -0.393 0.000 0.790 86 E CB 1.740 31.343 29.700 -0.161 0.000 1.155 86 E HN 0.359 nan 8.360 nan 0.000 0.402 87 Y N 0.348 120.642 120.300 -0.010 0.000 2.805 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.323 87 Y C -0.666 175.211 175.900 -0.039 0.000 1.279 87 Y CA -1.305 56.781 58.100 -0.024 0.000 1.103 87 Y CB 1.497 39.936 38.460 -0.035 0.000 1.324 87 Y HN 0.313 nan 8.280 nan 0.000 0.498 88 V N 2.120 122.099 119.914 0.108 0.000 2.483 88 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 88 V C -0.577 175.462 176.094 -0.093 0.000 1.027 88 V CA -0.791 61.494 62.300 -0.024 0.000 0.855 88 V CB 1.524 33.276 31.823 -0.117 0.000 0.995 88 V HN 0.540 nan 8.190 nan 0.000 0.424 89 I N 6.299 126.831 120.570 -0.064 0.000 2.260 89 I HA 0.275 4.445 4.170 -0.000 0.000 0.297 89 I C -0.239 175.816 176.117 -0.102 0.000 1.143 89 I CA 0.252 61.505 61.300 -0.079 0.000 1.271 89 I CB 0.160 38.133 38.000 -0.044 0.000 1.461 89 I HN 0.433 nan 8.210 nan 0.000 0.530 90 L N 4.437 125.565 121.223 -0.158 0.000 2.358 90 L HA 0.508 4.848 4.340 -0.000 0.000 0.268 90 L C 0.581 177.389 176.870 -0.103 0.000 1.032 90 L CA -0.435 54.309 54.840 -0.159 0.000 0.805 90 L CB 1.485 43.368 42.059 -0.293 0.000 1.253 90 L HN 0.400 nan 8.230 nan 0.000 0.452 91 S N -0.678 114.981 115.700 -0.068 0.000 2.690 91 S HA 0.122 4.592 4.470 -0.000 0.000 0.285 91 S C 0.908 175.484 174.600 -0.040 0.000 1.135 91 S CA -0.592 57.583 58.200 -0.043 0.000 1.020 91 S CB 1.345 64.534 63.200 -0.020 0.000 1.159 91 S HN 0.718 nan 8.310 nan 0.000 0.534 92 E N 0.175 120.361 120.200 -0.023 0.000 2.112 92 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 92 E C 1.964 178.562 176.600 -0.003 0.000 0.979 92 E CA 0.522 56.913 56.400 -0.015 0.000 0.814 92 E CB 0.023 29.717 29.700 -0.010 0.000 0.762 92 E HN 0.385 nan 8.360 nan 0.000 0.460 93 R N 0.735 121.237 120.500 0.002 0.000 2.091 93 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 93 R C 1.765 178.076 176.300 0.017 0.000 1.136 93 R CA 1.608 57.717 56.100 0.014 0.000 0.959 93 R CB -0.236 30.077 30.300 0.022 0.000 0.856 93 R HN 0.225 nan 8.270 nan 0.000 0.437 94 D N 0.859 121.263 120.400 0.006 0.000 2.264 94 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 94 D C 0.492 176.822 176.300 0.050 0.000 0.966 94 D CA 0.774 54.779 54.000 0.007 0.000 0.864 94 D CB -0.049 40.741 40.800 -0.017 0.000 0.933 94 D HN 0.181 nan 8.370 nan 0.000 0.499 95 L N 1.465 122.707 121.223 0.031 0.000 2.369 95 L HA 0.132 4.472 4.340 -0.000 0.000 0.279 95 L C 1.513 178.412 176.870 0.049 0.000 1.108 95 L CA -0.298 54.574 54.840 0.052 0.000 0.852 95 L CB 1.004 43.072 42.059 0.015 0.000 1.169 95 L HN -0.165 nan 8.230 nan 0.000 0.452 96 L N 3.451 124.713 121.223 0.064 0.000 2.253 96 L HA 0.380 4.720 4.340 -0.000 0.000 0.205 96 L C 0.892 177.781 176.870 0.031 0.000 1.078 96 L CA 0.474 55.337 54.840 0.038 0.000 0.805 96 L CB 0.014 42.089 42.059 0.025 0.000 0.963 96 L HN 0.798 nan 8.230 nan 0.000 0.459 97 A N -1.165 121.678 122.820 0.039 0.000 2.457 97 A HA 0.676 4.996 4.320 -0.000 0.000 0.305 97 A C -1.716 175.889 177.584 0.035 0.000 1.110 97 A CA -0.444 51.611 52.037 0.029 0.000 0.616 97 A CB 1.082 20.094 19.000 0.019 0.000 1.371 97 A HN -0.248 nan 8.150 nan 0.000 0.525 98 V N -0.090 119.839 119.914 0.026 0.000 2.841 98 V HA 0.552 4.672 4.120 -0.000 0.000 0.310 98 V C -1.331 174.775 176.094 0.021 0.000 1.090 98 V CA -0.502 61.814 62.300 0.027 0.000 0.930 98 V CB 1.670 33.506 31.823 0.021 0.000 1.014 98 V HN 0.709 nan 8.190 nan 0.000 0.425 99 L N 3.422 124.658 121.223 0.022 0.000 2.275 99 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 99 L C 0.034 176.913 176.870 0.014 0.000 1.046 99 L CA 0.442 55.291 54.840 0.016 0.000 0.805 99 L CB 1.241 43.310 42.059 0.016 0.000 1.193 99 L HN 0.756 nan 8.230 nan 0.000 0.426 100 Q N 0.000 119.806 119.800 0.010 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 0.008 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