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 3mrz_1_R DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 F N 2.317 122.274 119.950 0.011 0.000 2.552 2 F HA 0.361 4.888 4.527 0.000 0.000 0.342 2 F C 1.174 176.983 175.800 0.014 0.000 1.257 2 F CA 0.243 58.252 58.000 0.015 0.000 1.058 2 F CB 0.249 39.257 39.000 0.014 0.000 1.288 2 F HN 0.579 nan 8.300 nan 0.000 0.627 3 A N 5.501 128.386 122.820 0.109 0.000 2.260 3 A HA 0.614 4.934 4.320 0.000 0.000 0.314 3 A C -0.060 177.576 177.584 0.087 0.000 1.257 3 A CA -0.732 51.354 52.037 0.082 0.000 0.871 3 A CB 0.230 19.252 19.000 0.037 0.000 1.166 3 A HN 0.431 nan 8.150 nan 0.000 0.522 4 I N 1.740 122.356 120.570 0.076 0.000 2.764 4 I HA 0.511 4.681 4.170 0.000 0.000 0.294 4 I C 0.284 176.406 176.117 0.008 0.000 1.045 4 I CA -0.371 60.959 61.300 0.049 0.000 1.340 4 I CB 1.195 39.213 38.000 0.030 0.000 1.436 4 I HN 0.441 nan 8.210 nan 0.000 0.567 5 V N 5.082 124.972 119.914 -0.039 0.000 2.809 5 V HA 0.266 4.386 4.120 0.000 0.000 0.290 5 V C -0.930 175.066 176.094 -0.164 0.000 1.305 5 V CA -0.891 61.370 62.300 -0.064 0.000 0.939 5 V CB 1.796 33.608 31.823 -0.018 0.000 1.081 5 V HN 0.904 nan 8.190 nan 0.000 0.439 6 K N 3.396 123.714 120.400 -0.136 0.000 2.262 6 K HA 0.782 5.102 4.320 0.000 0.000 0.282 6 K C -0.630 175.898 176.600 -0.120 0.000 1.066 6 K CA -0.229 55.953 56.287 -0.175 0.000 0.901 6 K CB 1.782 34.212 32.500 -0.117 0.000 1.089 6 K HN 0.679 nan 8.250 nan 0.000 0.476 7 T N 1.426 115.896 114.554 -0.141 0.000 3.041 7 T HA 0.469 4.819 4.350 0.000 0.000 0.321 7 T C 0.373 175.071 174.700 -0.002 0.000 1.184 7 T CA 0.350 62.425 62.100 -0.041 0.000 1.050 7 T CB 1.137 70.009 68.868 0.006 0.000 1.159 7 T HN 1.042 nan 8.240 nan 0.000 0.469 8 G N 2.079 110.893 108.800 0.023 0.000 2.160 8 G HA2 0.089 4.049 3.960 0.000 0.000 0.251 8 G HA3 0.089 4.049 3.960 0.000 0.000 0.251 8 G C 1.408 176.329 174.900 0.035 0.000 1.008 8 G CA 1.024 46.154 45.100 0.050 0.000 0.724 8 G HN 2.280 nan 8.290 nan 0.000 0.514 9 G N -0.891 107.909 108.800 0.000 0.000 2.284 9 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 9 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 9 G C 0.447 175.330 174.900 -0.029 0.000 0.997 9 G CA 1.564 46.659 45.100 -0.008 0.000 0.621 9 G HN 1.872 nan 8.290 nan 0.000 0.534 10 K N 0.500 120.875 120.400 -0.042 0.000 2.203 10 K HA 0.697 5.017 4.320 0.000 0.000 0.251 10 K C -0.161 176.159 176.600 -0.467 0.000 0.944 10 K CA -0.926 55.306 56.287 -0.091 0.000 0.829 10 K CB 1.534 34.111 32.500 0.128 0.000 1.125 10 K HN 0.511 nan 8.250 nan 0.000 0.430 11 Q N 1.393 120.877 119.800 -0.528 0.000 2.387 11 Q HA 0.558 4.898 4.340 0.000 0.000 0.273 11 Q C -1.354 174.245 176.000 -0.669 0.000 1.089 11 Q CA -1.139 54.212 55.803 -0.754 0.000 0.824 11 Q CB 1.574 30.129 28.738 -0.305 0.000 1.367 11 Q HN 0.723 nan 8.270 nan 0.000 0.443 12 Y N -1.813 118.504 120.300 0.029 0.000 2.558 12 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 12 Y C -0.727 175.207 175.900 0.058 0.000 1.125 12 Y CA -1.795 56.330 58.100 0.041 0.000 1.039 12 Y CB 0.673 39.151 38.460 0.031 0.000 1.331 12 Y HN 0.784 nan 8.280 nan 0.000 0.456 13 R N 0.159 120.811 120.500 0.253 0.000 2.944 13 R HA 0.635 4.975 4.340 0.000 0.000 0.279 13 R C -1.353 175.045 176.300 0.164 0.000 1.048 13 R CA -0.562 55.681 56.100 0.237 0.000 1.196 13 R CB 0.022 30.581 30.300 0.431 0.000 1.134 13 R HN 0.503 nan 8.270 nan 0.000 0.525 14 V N 0.665 120.619 119.914 0.067 0.000 2.612 14 V HA 0.247 4.367 4.120 0.000 0.000 0.301 14 V C -0.664 175.343 176.094 -0.144 0.000 1.059 14 V CA -0.959 61.334 62.300 -0.011 0.000 0.886 14 V CB 1.682 33.519 31.823 0.022 0.000 1.007 14 V HN 0.776 nan 8.190 nan 0.000 0.426 15 E N 5.352 125.442 120.200 -0.183 0.000 2.349 15 E HA 0.293 4.643 4.350 0.000 0.000 0.262 15 E C -2.377 174.140 176.600 -0.139 0.000 1.088 15 E CA -2.256 53.999 56.400 -0.243 0.000 0.899 15 E CB 0.748 30.316 29.700 -0.219 0.000 1.044 15 E HN 0.367 nan 8.360 nan 0.000 0.420 16 P HA 0.037 nan 4.420 nan 0.000 0.262 16 P C 0.068 177.333 177.300 -0.058 0.000 1.455 16 P CA 0.359 63.413 63.100 -0.076 0.000 1.217 16 P CB -0.559 31.100 31.700 -0.068 0.000 1.625 17 G N 4.091 112.863 108.800 -0.046 0.000 3.413 17 G HA2 0.068 4.028 3.960 0.000 0.000 0.556 17 G HA3 0.068 4.028 3.960 0.000 0.000 0.556 17 G C -0.719 174.157 174.900 -0.040 0.000 0.870 17 G CA -0.196 44.883 45.100 -0.034 0.000 0.729 17 G HN 0.760 nan 8.290 nan 0.000 0.428 18 L N -0.534 120.668 121.223 -0.035 0.000 2.794 18 L HA 0.718 5.058 4.340 0.000 0.000 0.261 18 L C -0.467 176.385 176.870 -0.030 0.000 0.989 18 L CA -1.637 53.181 54.840 -0.037 0.000 0.900 18 L CB 0.844 42.872 42.059 -0.051 0.000 1.473 18 L HN 0.540 nan 8.230 nan 0.000 0.414 19 K N 1.913 122.295 120.400 -0.029 0.000 2.383 19 K HA 0.547 4.867 4.320 0.000 0.000 0.286 19 K C -0.589 175.986 176.600 -0.041 0.000 1.051 19 K CA -0.147 56.123 56.287 -0.027 0.000 0.974 19 K CB 0.936 33.422 32.500 -0.022 0.000 0.968 19 K HN 0.491 nan 8.250 nan 0.000 0.475 20 L N 2.551 123.751 121.223 -0.039 0.000 2.327 20 L HA 0.506 4.846 4.340 0.000 0.000 0.258 20 L C -1.333 175.499 176.870 -0.063 0.000 1.024 20 L CA -0.646 54.153 54.840 -0.069 0.000 0.825 20 L CB 2.044 44.069 42.059 -0.057 0.000 1.386 20 L HN 0.505 nan 8.230 nan 0.000 0.417 21 R N 2.114 122.541 120.500 -0.121 0.000 2.502 21 R HA 0.793 5.133 4.340 0.000 0.000 0.300 21 R C -1.540 174.694 176.300 -0.109 0.000 0.984 21 R CA -0.646 55.402 56.100 -0.087 0.000 0.882 21 R CB 2.058 32.246 30.300 -0.187 0.000 1.180 21 R HN 0.439 nan 8.270 nan 0.000 0.444 22 V N 1.071 120.995 119.914 0.016 0.000 3.126 22 V HA 0.319 4.439 4.120 0.000 0.000 0.314 22 V C -0.001 176.163 176.094 0.116 0.000 1.138 22 V CA -1.092 61.256 62.300 0.080 0.000 1.034 22 V CB 2.239 34.158 31.823 0.159 0.000 1.075 22 V HN 0.656 nan 8.190 nan 0.000 0.442 23 E N 1.603 121.886 120.200 0.137 0.000 2.458 23 E HA -0.008 4.342 4.350 0.000 0.000 0.264 23 E C 0.135 176.790 176.600 0.090 0.000 1.097 23 E CA 0.377 56.850 56.400 0.121 0.000 0.973 23 E CB 0.317 30.085 29.700 0.113 0.000 0.963 23 E HN 0.570 nan 8.360 nan 0.000 0.451 24 K N 2.292 122.746 120.400 0.091 0.000 2.440 24 K HA 0.191 4.511 4.320 0.000 0.000 0.270 24 K C -0.668 175.981 176.600 0.083 0.000 0.980 24 K CA 0.048 56.382 56.287 0.078 0.000 0.953 24 K CB 0.265 32.837 32.500 0.119 0.000 0.925 24 K HN 0.529 nan 8.250 nan 0.000 0.497 25 L N 2.016 123.310 121.223 0.118 0.000 2.506 25 L HA 0.202 4.542 4.340 0.000 0.000 0.257 25 L C -1.105 175.895 176.870 0.216 0.000 0.964 25 L CA -0.821 54.093 54.840 0.122 0.000 0.836 25 L CB 2.256 44.352 42.059 0.062 0.000 1.384 25 L HN 0.740 nan 8.230 nan 0.000 0.410 26 D N 3.470 123.944 120.400 0.123 0.000 2.767 26 D HA 0.286 4.926 4.640 0.000 0.000 0.231 26 D C -0.067 176.285 176.300 0.087 0.000 1.105 26 D CA 0.243 54.296 54.000 0.088 0.000 1.024 26 D CB 0.502 41.328 40.800 0.044 0.000 1.123 26 D HN 0.452 nan 8.370 nan 0.000 0.470 27 A N 0.857 123.769 122.820 0.154 0.000 2.384 27 A HA 0.406 4.726 4.320 0.000 0.000 0.312 27 A C 0.418 178.084 177.584 0.136 0.000 1.113 27 A CA -0.745 51.368 52.037 0.127 0.000 0.779 27 A CB 1.770 20.839 19.000 0.114 0.000 1.307 27 A HN 0.126 nan 8.150 nan 0.000 0.436 28 E N 1.309 121.555 120.200 0.076 0.000 2.447 28 E HA 0.027 4.377 4.350 0.000 0.000 0.259 28 E C -1.243 175.414 176.600 0.095 0.000 1.196 28 E CA -0.968 55.462 56.400 0.051 0.000 0.995 28 E CB 0.292 30.010 29.700 0.031 0.000 0.974 28 E HN 0.479 nan 8.360 nan 0.000 0.465 29 P HA -0.163 nan 4.420 nan 0.000 0.208 29 P C 0.697 178.042 177.300 0.076 0.000 1.189 29 P CA 1.536 64.689 63.100 0.088 0.000 0.931 29 P CB 0.009 31.730 31.700 0.035 0.000 0.783 30 G N -1.414 107.411 108.800 0.042 0.000 4.098 30 G HA2 0.511 4.471 3.960 0.000 0.000 0.300 30 G HA3 0.511 4.471 3.960 0.000 0.000 0.300 30 G C 0.418 175.331 174.900 0.023 0.000 1.187 30 G CA 0.288 45.405 45.100 0.028 0.000 0.964 30 G HN 0.509 nan 8.290 nan 0.000 0.559 31 A N 0.015 122.853 122.820 0.030 0.000 2.710 31 A HA 0.886 5.206 4.320 0.000 0.000 0.253 31 A C 0.350 177.946 177.584 0.020 0.000 1.658 31 A CA -0.162 51.889 52.037 0.024 0.000 0.851 31 A CB 0.585 19.601 19.000 0.027 0.000 1.658 31 A HN 0.221 nan 8.150 nan 0.000 0.585 32 T N -0.318 114.247 114.554 0.018 0.000 2.876 32 T HA 0.590 4.940 4.350 0.000 0.000 0.289 32 T C -0.887 173.824 174.700 0.017 0.000 1.014 32 T CA -0.060 62.049 62.100 0.015 0.000 0.986 32 T CB 1.318 70.192 68.868 0.011 0.000 1.021 32 T HN 1.442 nan 8.240 nan 0.000 0.458 33 V N 0.036 119.960 119.914 0.016 0.000 2.888 33 V HA 0.737 4.857 4.120 0.000 0.000 0.309 33 V C -0.893 175.210 176.094 0.015 0.000 1.114 33 V CA -1.050 61.261 62.300 0.018 0.000 0.940 33 V CB 2.071 33.907 31.823 0.022 0.000 1.021 33 V HN 0.932 nan 8.190 nan 0.000 0.426 34 E N 3.463 123.671 120.200 0.014 0.000 2.166 34 E HA 0.511 4.861 4.350 0.000 0.000 0.275 34 E C -1.479 175.128 176.600 0.012 0.000 0.941 34 E CA -0.902 55.506 56.400 0.012 0.000 0.784 34 E CB 1.685 31.391 29.700 0.010 0.000 1.115 34 E HN 0.704 nan 8.360 nan 0.000 0.399 35 L N 7.727 128.957 121.223 0.012 0.000 2.287 35 L HA 0.242 4.582 4.340 0.000 0.000 0.280 35 L C -1.606 175.268 176.870 0.006 0.000 1.055 35 L CA -1.929 52.917 54.840 0.010 0.000 0.863 35 L CB 0.718 42.784 42.059 0.012 0.000 1.245 35 L HN 0.556 nan 8.230 nan 0.000 0.432 36 P HA -0.107 nan 4.420 nan 0.000 0.220 36 P C 0.701 178.001 177.300 -0.001 0.000 1.148 36 P CA 0.665 63.766 63.100 0.002 0.000 0.803 36 P CB 0.044 31.745 31.700 0.002 0.000 0.782 37 V N -0.605 119.307 119.914 -0.005 0.000 2.493 37 V HA 0.256 4.376 4.120 0.000 0.000 0.292 37 V C 0.052 176.140 176.094 -0.010 0.000 1.016 37 V CA -0.035 62.258 62.300 -0.011 0.000 1.097 37 V CB -0.506 31.304 31.823 -0.022 0.000 0.947 37 V HN -0.012 nan 8.190 nan 0.000 0.479 38 L N 5.445 126.663 121.223 -0.008 0.000 2.545 38 L HA 0.635 4.975 4.340 0.000 0.000 0.258 38 L C -1.707 175.164 176.870 0.000 0.000 0.942 38 L CA -0.622 54.217 54.840 -0.001 0.000 0.855 38 L CB 2.099 44.161 42.059 0.005 0.000 1.374 38 L HN 0.572 nan 8.230 nan 0.000 0.411 39 L N 6.111 127.338 121.223 0.006 0.000 2.439 39 L HA 0.620 4.960 4.340 0.000 0.000 0.270 39 L C 0.113 176.998 176.870 0.025 0.000 0.972 39 L CA -0.470 54.376 54.840 0.009 0.000 0.836 39 L CB 1.253 43.312 42.059 0.001 0.000 1.255 39 L HN 0.798 nan 8.230 nan 0.000 0.404 40 L N 1.968 123.205 121.223 0.024 0.000 5.699 40 L HA -0.122 4.218 4.340 0.000 0.000 0.276 40 L C 0.651 177.550 176.870 0.048 0.000 1.125 40 L CA 0.926 55.787 54.840 0.034 0.000 1.287 40 L CB -1.323 40.760 42.059 0.039 0.000 2.083 40 L HN 0.875 nan 8.230 nan 0.000 0.864 41 G N -2.187 106.653 108.800 0.066 0.000 2.562 41 G HA2 0.514 4.474 3.960 0.000 0.000 0.190 41 G HA3 0.514 4.474 3.960 0.000 0.000 0.190 41 G C 0.314 175.276 174.900 0.104 0.000 1.196 41 G CA 0.216 45.360 45.100 0.074 0.000 0.986 41 G HN 1.117 nan 8.290 nan 0.000 0.512 42 G N -0.760 108.088 108.800 0.080 0.000 2.576 42 G HA2 0.323 4.283 3.960 0.000 0.000 0.210 42 G HA3 0.323 4.283 3.960 0.000 0.000 0.210 42 G C 0.553 175.494 174.900 0.068 0.000 1.143 42 G CA 0.673 45.829 45.100 0.092 0.000 0.819 42 G HN 0.388 nan 8.290 nan 0.000 0.534 43 E N 0.637 120.864 120.200 0.046 0.000 2.542 43 E HA 0.351 4.701 4.350 0.000 0.000 0.224 43 E C -0.355 176.261 176.600 0.027 0.000 1.110 43 E CA -0.358 56.062 56.400 0.033 0.000 1.350 43 E CB -0.039 29.676 29.700 0.025 0.000 1.302 43 E HN 0.322 nan 8.360 nan 0.000 0.435 44 K N -0.650 119.768 120.400 0.030 0.000 3.353 44 K HA -0.125 4.195 4.320 0.000 0.000 0.272 44 K C -0.636 175.975 176.600 0.018 0.000 1.071 44 K CA 0.562 56.862 56.287 0.021 0.000 0.789 44 K CB -2.260 30.248 32.500 0.013 0.000 1.325 44 K HN 0.149 nan 8.250 nan 0.000 0.464 45 T N 1.477 116.045 114.554 0.023 0.000 4.219 45 T HA 0.196 4.546 4.350 0.000 0.000 0.263 45 T C 0.849 175.557 174.700 0.014 0.000 1.217 45 T CA -0.062 62.050 62.100 0.019 0.000 1.145 45 T CB -0.625 68.257 68.868 0.022 0.000 1.298 45 T HN 0.331 nan 8.240 nan 0.000 0.999 46 V N 0.866 120.786 119.914 0.010 0.000 2.625 46 V HA 0.056 4.176 4.120 0.000 0.000 0.305 46 V C 0.567 176.664 176.094 0.005 0.000 1.055 46 V CA -0.557 61.747 62.300 0.006 0.000 1.209 46 V CB -0.388 31.437 31.823 0.004 0.000 0.877 46 V HN 0.366 nan 8.190 nan 0.000 0.489 47 V N 6.525 126.442 119.914 0.004 0.000 2.313 47 V HA 0.331 4.451 4.120 0.000 0.000 0.252 47 V C 1.697 177.791 176.094 0.000 0.000 1.112 47 V CA 0.644 62.946 62.300 0.002 0.000 0.984 47 V CB -0.367 31.457 31.823 0.001 0.000 1.157 47 V HN 1.157 nan 8.190 nan 0.000 0.493 48 G N 4.979 113.779 108.800 0.001 0.000 2.701 48 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 48 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 48 G C 0.969 175.868 174.900 -0.001 0.000 1.297 48 G CA 1.216 46.316 45.100 0.000 0.000 0.807 48 G HN 0.708 nan 8.290 nan 0.000 0.608 49 T N -0.576 113.977 114.554 -0.001 0.000 2.667 49 T HA 0.274 4.624 4.350 0.000 0.000 0.305 49 T C -1.138 173.560 174.700 -0.003 0.000 1.022 49 T CA -0.459 61.639 62.100 -0.002 0.000 0.995 49 T CB 0.708 69.575 68.868 -0.002 0.000 1.026 49 T HN 0.008 nan 8.240 nan 0.000 0.527 50 P HA -0.031 nan 4.420 nan 0.000 0.216 50 P C 0.100 177.395 177.300 -0.007 0.000 1.157 50 P CA 0.747 63.843 63.100 -0.006 0.000 0.880 50 P CB -0.068 31.628 31.700 -0.007 0.000 0.791 51 V N -0.905 119.005 119.914 -0.006 0.000 2.628 51 V HA 0.231 4.351 4.120 0.000 0.000 0.306 51 V C 0.302 176.395 176.094 -0.003 0.000 1.045 51 V CA -1.223 61.074 62.300 -0.006 0.000 0.905 51 V CB 2.352 34.170 31.823 -0.008 0.000 0.997 51 V HN -0.194 nan 8.190 nan 0.000 0.436 52 V N 3.811 123.725 119.914 -0.001 0.000 2.928 52 V HA 0.021 4.141 4.120 0.000 0.000 0.307 52 V C 1.151 177.246 176.094 0.001 0.000 1.105 52 V CA 0.773 63.074 62.300 0.002 0.000 1.223 52 V CB 0.922 32.748 31.823 0.005 0.000 0.930 52 V HN 1.051 nan 8.190 nan 0.000 0.499 53 E N 4.047 124.248 120.200 0.002 0.000 2.306 53 E HA 0.117 4.467 4.350 0.000 0.000 0.277 53 E C 1.052 177.654 176.600 0.003 0.000 0.826 53 E CA 0.604 57.005 56.400 0.002 0.000 1.583 53 E CB -0.306 29.395 29.700 0.002 0.000 1.089 53 E HN 0.877 nan 8.360 nan 0.000 0.580 54 G N 0.257 109.058 108.800 0.003 0.000 2.469 54 G HA2 0.387 4.347 3.960 0.000 0.000 0.293 54 G HA3 0.387 4.347 3.960 0.000 0.000 0.293 54 G C -0.750 174.152 174.900 0.004 0.000 0.982 54 G CA 0.484 45.586 45.100 0.004 0.000 1.401 54 G HN 0.416 nan 8.290 nan 0.000 0.453 55 A N 1.805 124.627 122.820 0.004 0.000 2.569 55 A HA 0.839 5.159 4.320 0.000 0.000 0.292 55 A C -0.354 177.234 177.584 0.005 0.000 1.032 55 A CA -0.056 51.984 52.037 0.005 0.000 0.669 55 A CB 0.939 19.943 19.000 0.007 0.000 1.290 55 A HN 2.116 nan 8.150 nan 0.000 0.422 56 S N -0.584 115.120 115.700 0.006 0.000 2.548 56 S HA 0.624 5.094 4.470 0.000 0.000 0.278 56 S C -1.398 173.206 174.600 0.007 0.000 1.150 56 S CA -0.194 58.009 58.200 0.006 0.000 0.907 56 S CB 0.987 64.191 63.200 0.006 0.000 1.108 56 S HN 2.240 nan 8.310 nan 0.000 0.459 57 V N 3.346 123.265 119.914 0.008 0.000 2.357 57 V HA 0.730 4.850 4.120 0.000 0.000 0.284 57 V C -0.730 175.371 176.094 0.011 0.000 1.018 57 V CA -0.302 62.003 62.300 0.010 0.000 0.841 57 V CB 0.890 32.721 31.823 0.014 0.000 0.991 57 V HN 0.923 nan 8.190 nan 0.000 0.437 58 V N 6.106 126.025 119.914 0.008 0.000 2.713 58 V HA 0.967 5.087 4.120 0.000 0.000 0.307 58 V C 0.377 176.476 176.094 0.009 0.000 1.052 58 V CA 0.118 62.423 62.300 0.009 0.000 0.967 58 V CB 1.506 33.333 31.823 0.007 0.000 1.019 58 V HN 1.224 nan 8.190 nan 0.000 0.459 59 A N 2.479 125.305 122.820 0.010 0.000 2.540 59 A HA 0.600 4.920 4.320 0.000 0.000 0.297 59 A C -0.786 176.802 177.584 0.008 0.000 1.056 59 A CA -0.607 51.435 52.037 0.009 0.000 0.700 59 A CB 1.309 20.317 19.000 0.013 0.000 1.280 59 A HN 0.825 nan 8.150 nan 0.000 0.398 60 E N 1.616 121.819 120.200 0.005 0.000 2.223 60 E HA 0.380 4.730 4.350 0.000 0.000 0.282 60 E C 0.104 176.705 176.600 0.002 0.000 1.046 60 E CA -0.513 55.890 56.400 0.005 0.000 0.857 60 E CB 0.728 30.431 29.700 0.004 0.000 1.055 60 E HN 0.852 nan 8.360 nan 0.000 0.409 61 V N 4.468 124.383 119.914 0.002 0.000 2.393 61 V HA -0.038 4.082 4.120 0.000 0.000 0.257 61 V C 1.087 177.177 176.094 -0.006 0.000 1.040 61 V CA -0.137 62.156 62.300 -0.013 0.000 1.097 61 V CB 0.241 32.063 31.823 -0.003 0.000 1.101 61 V HN 0.745 nan 8.190 nan 0.000 0.479 62 L N 4.554 125.769 121.223 -0.013 0.000 2.275 62 L HA 0.506 4.846 4.340 0.000 0.000 0.215 62 L C 1.089 177.960 176.870 0.002 0.000 1.119 62 L CA 1.715 56.554 54.840 -0.001 0.000 0.790 62 L CB -0.694 41.366 42.059 0.001 0.000 0.919 62 L HN 1.187 nan 8.230 nan 0.000 0.443 63 G N -3.150 105.638 108.800 -0.019 0.000 2.350 63 G HA2 0.154 4.114 3.960 0.000 0.000 0.305 63 G HA3 0.154 4.114 3.960 0.000 0.000 0.305 63 G C -1.512 173.337 174.900 -0.084 0.000 1.479 63 G CA -0.783 44.323 45.100 0.009 0.000 0.949 63 G HN 0.184 nan 8.290 nan 0.000 0.651 64 H N -0.775 118.233 119.070 -0.103 0.000 2.497 64 H HA 0.826 5.382 4.556 0.000 0.000 0.348 64 H C 0.842 175.993 175.328 -0.295 0.000 1.335 64 H CA 0.580 56.520 56.048 -0.180 0.000 1.395 64 H CB 1.733 31.417 29.762 -0.130 0.000 1.658 64 H HN 1.557 nan 8.280 nan 0.000 0.613 65 G N -0.551 108.061 108.800 -0.312 0.000 2.368 65 G HA2 0.286 4.246 3.960 0.000 0.000 0.301 65 G HA3 0.286 4.246 3.960 0.000 0.000 0.301 65 G C -1.272 173.289 174.900 -0.566 0.000 1.640 65 G CA -1.153 43.701 45.100 -0.410 0.000 0.941 65 G HN 0.728 nan 8.290 nan 0.000 0.695 66 R N 0.032 120.396 120.500 -0.227 0.000 2.580 66 R HA 0.859 5.199 4.340 0.000 0.000 0.267 66 R C 0.730 177.107 176.300 0.129 0.000 1.125 66 R CA 0.014 56.078 56.100 -0.061 0.000 1.188 66 R CB 0.905 31.185 30.300 -0.033 0.000 1.155 66 R HN 1.178 nan 8.270 nan 0.000 0.586 67 G N -0.357 108.570 108.800 0.213 0.000 3.058 67 G HA2 0.277 4.237 3.960 0.000 0.000 0.282 67 G HA3 0.277 4.237 3.960 0.000 0.000 0.282 67 G C -1.072 173.880 174.900 0.087 0.000 1.248 67 G CA -1.024 44.214 45.100 0.231 0.000 0.822 67 G HN 0.318 nan 8.290 nan 0.000 0.579 68 K N 0.807 121.238 120.400 0.051 0.000 2.543 68 K HA -0.042 4.278 4.320 0.000 0.000 0.279 68 K C 0.177 176.789 176.600 0.020 0.000 1.001 68 K CA 0.357 56.658 56.287 0.024 0.000 1.088 68 K CB 0.701 33.205 32.500 0.007 0.000 0.863 68 K HN 0.499 nan 8.250 nan 0.000 0.488 69 K N 5.414 125.823 120.400 0.016 0.000 2.183 69 K HA 0.159 4.479 4.320 0.000 0.000 0.272 69 K C 0.030 176.648 176.600 0.030 0.000 1.113 69 K CA -0.261 56.034 56.287 0.014 0.000 0.949 69 K CB -0.046 32.460 32.500 0.009 0.000 1.365 69 K HN 0.434 nan 8.250 nan 0.000 0.420 70 I N 4.481 125.080 120.570 0.048 0.000 2.648 70 I HA 0.001 4.171 4.170 0.000 0.000 0.284 70 I C 0.237 176.394 176.117 0.067 0.000 1.153 70 I CA -0.202 61.133 61.300 0.058 0.000 1.426 70 I CB 0.636 38.680 38.000 0.075 0.000 1.381 70 I HN 0.480 nan 8.210 nan 0.000 0.571 71 L N 7.728 128.978 121.223 0.046 0.000 2.265 71 L HA 0.414 4.754 4.340 0.000 0.000 0.289 71 L C -0.188 176.703 176.870 0.035 0.000 1.033 71 L CA -0.721 54.143 54.840 0.040 0.000 0.814 71 L CB 1.280 43.353 42.059 0.023 0.000 1.203 71 L HN 0.451 nan 8.230 nan 0.000 0.423 72 V N 2.084 122.020 119.914 0.038 0.000 2.716 72 V HA 0.873 4.993 4.120 0.000 0.000 0.304 72 V C -0.151 175.953 176.094 0.016 0.000 1.053 72 V CA -0.253 62.061 62.300 0.024 0.000 0.984 72 V CB 1.587 33.419 31.823 0.016 0.000 1.021 72 V HN 0.855 nan 8.190 nan 0.000 0.467 73 S N 2.081 117.791 115.700 0.016 0.000 2.599 73 S HA 0.495 4.965 4.470 0.000 0.000 0.269 73 S C -1.021 173.598 174.600 0.031 0.000 1.135 73 S CA -1.047 57.159 58.200 0.011 0.000 1.027 73 S CB 0.696 63.902 63.200 0.009 0.000 1.129 73 S HN 0.888 nan 8.310 nan 0.000 0.458 74 K N 1.793 122.200 120.400 0.011 0.000 2.098 74 K HA 0.745 5.066 4.320 0.000 0.000 0.261 74 K C -1.205 175.442 176.600 0.078 0.000 0.987 74 K CA -0.626 55.693 56.287 0.053 0.000 0.916 74 K CB 1.131 33.660 32.500 0.049 0.000 1.039 74 K HN 0.632 nan 8.250 nan 0.000 0.455 75 F N 0.879 120.836 119.950 0.011 0.000 2.641 75 F HA 0.403 4.930 4.527 0.000 0.000 0.308 75 F C -1.721 174.169 175.800 0.149 0.000 1.105 75 F CA -0.717 57.300 58.000 0.029 0.000 0.964 75 F CB 1.710 40.713 39.000 0.006 0.000 1.294 75 F HN 0.268 nan 8.300 nan 0.000 0.442 76 K N 4.092 124.012 120.400 -0.800 0.000 2.513 76 K HA 0.721 5.041 4.320 0.000 0.000 0.251 76 K C -0.949 175.171 176.600 -0.801 0.000 0.939 76 K CA -0.985 55.007 56.287 -0.491 0.000 0.793 76 K CB 2.153 34.595 32.500 -0.096 0.000 1.241 76 K HN 0.799 nan 8.250 nan 0.000 0.431 77 A N 2.094 124.722 122.820 -0.321 0.000 2.386 77 A HA 0.117 4.437 4.320 0.000 0.000 0.246 77 A C 0.621 178.149 177.584 -0.093 0.000 1.089 77 A CA 0.649 52.631 52.037 -0.092 0.000 0.790 77 A CB -0.135 18.932 19.000 0.113 0.000 1.042 77 A HN 0.933 nan 8.150 nan 0.000 0.497 78 K N -2.538 117.850 120.400 -0.020 0.000 2.927 78 K HA -0.168 4.152 4.320 0.000 0.000 0.265 78 K C -0.778 175.797 176.600 -0.041 0.000 1.037 78 K CA 1.605 57.882 56.287 -0.015 0.000 0.783 78 K CB -2.300 30.197 32.500 -0.004 0.000 1.211 78 K HN 0.673 nan 8.250 nan 0.000 0.470 79 V N 2.190 122.054 119.914 -0.082 0.000 2.697 79 V HA 0.085 4.205 4.120 0.000 0.000 0.300 79 V C -0.784 175.267 176.094 -0.071 0.000 1.115 79 V CA -0.837 61.421 62.300 -0.070 0.000 0.912 79 V CB 1.835 33.608 31.823 -0.083 0.000 1.024 79 V HN 0.341 nan 8.190 nan 0.000 0.431 80 Q N 4.439 124.226 119.800 -0.022 0.000 2.442 80 Q HA 0.261 4.601 4.340 0.000 0.000 0.244 80 Q C -0.765 175.271 176.000 0.060 0.000 1.302 80 Q CA 0.715 56.518 55.803 0.001 0.000 0.889 80 Q CB -0.579 28.168 28.738 0.015 0.000 1.578 80 Q HN 0.708 nan 8.270 nan 0.000 0.526 81 Y N 1.384 121.590 120.300 -0.156 0.000 2.298 81 Y HA 0.496 5.046 4.550 0.000 0.000 0.322 81 Y C -1.385 174.437 175.900 -0.131 0.000 1.138 81 Y CA -0.818 57.203 58.100 -0.132 0.000 1.127 81 Y CB 1.312 39.686 38.460 -0.145 0.000 1.178 81 Y HN 0.524 nan 8.280 nan 0.000 0.428 82 R N 5.117 125.304 120.500 -0.522 0.000 2.535 82 R HA 0.557 4.897 4.340 0.000 0.000 0.274 82 R C -1.570 174.518 176.300 -0.354 0.000 1.090 82 R CA -1.097 54.793 56.100 -0.350 0.000 0.930 82 R CB 1.739 32.022 30.300 -0.029 0.000 1.223 82 R HN 0.446 nan 8.270 nan 0.000 0.441 83 R N 2.496 122.810 120.500 -0.310 0.000 2.412 83 R HA 0.246 4.586 4.340 0.000 0.000 0.304 83 R C -0.745 175.504 176.300 -0.085 0.000 1.066 83 R CA -0.766 55.215 56.100 -0.198 0.000 0.923 83 R CB 1.558 31.729 30.300 -0.214 0.000 1.156 83 R HN 0.475 nan 8.270 nan 0.000 0.513 84 K N 2.101 122.470 120.400 -0.052 0.000 2.276 84 K HA 0.253 4.573 4.320 0.000 0.000 0.283 84 K C -0.632 175.963 176.600 -0.009 0.000 1.044 84 K CA 0.009 56.284 56.287 -0.020 0.000 0.944 84 K CB 0.809 33.302 32.500 -0.012 0.000 1.012 84 K HN 0.375 nan 8.250 nan 0.000 0.472 85 K N 2.103 122.507 120.400 0.006 0.000 2.561 85 K HA 0.334 4.654 4.320 0.000 0.000 0.254 85 K C -1.267 175.358 176.600 0.043 0.000 0.942 85 K CA -0.745 55.555 56.287 0.022 0.000 0.818 85 K CB 1.758 34.270 32.500 0.019 0.000 1.306 85 K HN 0.800 nan 8.250 nan 0.000 0.435 86 G N 1.447 110.281 108.800 0.057 0.000 2.417 86 G HA2 0.546 4.506 3.960 0.000 0.000 0.334 86 G HA3 0.546 4.506 3.960 0.000 0.000 0.334 86 G C -1.614 173.371 174.900 0.142 0.000 1.150 86 G CA -0.138 45.008 45.100 0.076 0.000 0.923 86 G HN 0.667 nan 8.290 nan 0.000 0.485 87 H N -0.295 118.785 119.070 0.017 0.000 3.137 87 H HA 0.566 5.122 4.556 0.000 0.000 0.336 87 H C -0.866 174.479 175.328 0.028 0.000 1.055 87 H CA -0.848 55.214 56.048 0.022 0.000 1.349 87 H CB 1.124 30.900 29.762 0.023 0.000 1.939 87 H HN 0.656 nan 8.280 nan 0.000 0.487 88 R N 2.949 123.186 120.500 -0.438 0.000 2.532 88 R HA 0.448 4.788 4.340 0.000 0.000 0.297 88 R C -1.119 174.983 176.300 -0.330 0.000 0.984 88 R CA -1.145 54.800 56.100 -0.258 0.000 0.884 88 R CB 1.250 31.491 30.300 -0.098 0.000 1.182 88 R HN 0.398 nan 8.270 nan 0.000 0.442 89 Q N 3.230 122.948 119.800 -0.137 0.000 2.286 89 Q HA 0.393 4.733 4.340 0.000 0.000 0.257 89 Q C -2.185 173.865 176.000 0.084 0.000 0.941 89 Q CA -1.774 54.016 55.803 -0.021 0.000 0.912 89 Q CB 1.182 29.972 28.738 0.087 0.000 1.192 89 Q HN 0.505 nan 8.270 nan 0.000 0.410 90 P HA 0.248 nan 4.420 nan 0.000 0.277 90 P C -1.687 175.709 177.300 0.160 0.000 1.240 90 P CA -0.208 62.926 63.100 0.057 0.000 0.798 90 P CB 0.463 32.177 31.700 0.024 0.000 0.979 91 Y N -2.595 117.712 120.300 0.011 0.000 2.592 91 Y HA 0.642 5.193 4.550 0.000 0.000 0.334 91 Y C -0.905 174.949 175.900 -0.076 0.000 1.136 91 Y CA -1.209 56.880 58.100 -0.019 0.000 1.042 91 Y CB 0.386 38.831 38.460 -0.026 0.000 1.325 91 Y HN 0.381 nan 8.280 nan 0.000 0.457 92 T N -0.851 113.695 114.554 -0.013 0.000 2.875 92 T HA 0.422 4.772 4.350 0.000 0.000 0.284 92 T C -0.497 174.205 174.700 0.002 0.000 0.995 92 T CA -0.917 61.053 62.100 -0.217 0.000 1.060 92 T CB 1.453 70.120 68.868 -0.335 0.000 0.967 92 T HN 0.731 nan 8.240 nan 0.000 0.476 93 E N 2.483 122.657 120.200 -0.043 0.000 1.892 93 E HA 0.200 4.550 4.350 0.000 0.000 0.271 93 E C -0.380 176.216 176.600 -0.007 0.000 1.146 93 E CA -0.264 56.157 56.400 0.035 0.000 1.096 93 E CB -0.033 29.691 29.700 0.040 0.000 1.155 93 E HN 0.538 nan 8.360 nan 0.000 0.458 94 L N 3.316 124.537 121.223 -0.003 0.000 2.485 94 L HA 0.124 4.464 4.340 0.000 0.000 0.279 94 L C 0.126 176.997 176.870 0.000 0.000 1.124 94 L CA -0.090 54.748 54.840 -0.003 0.000 0.888 94 L CB 0.123 42.191 42.059 0.015 0.000 1.217 94 L HN 0.391 nan 8.230 nan 0.000 0.464 95 L N 5.332 126.554 121.223 -0.002 0.000 2.261 95 L HA 0.322 4.662 4.340 0.000 0.000 0.289 95 L C 0.205 177.073 176.870 -0.002 0.000 1.059 95 L CA -0.689 54.149 54.840 -0.004 0.000 0.816 95 L CB 0.500 42.557 42.059 -0.003 0.000 1.191 95 L HN 0.404 nan 8.230 nan 0.000 0.431 96 I N 5.780 126.347 120.570 -0.005 0.000 2.683 96 I HA 0.003 4.173 4.170 0.000 0.000 0.286 96 I C 0.748 176.860 176.117 -0.008 0.000 1.175 96 I CA 0.493 61.790 61.300 -0.004 0.000 1.429 96 I CB 0.667 38.660 38.000 -0.011 0.000 1.371 96 I HN 0.756 nan 8.210 nan 0.000 0.569 97 K N 3.774 124.171 120.400 -0.005 0.000 2.602 97 K HA 0.192 4.512 4.320 0.000 0.000 0.245 97 K C 0.052 176.648 176.600 -0.007 0.000 1.288 97 K CA 0.038 56.322 56.287 -0.006 0.000 0.782 97 K CB -0.152 32.347 32.500 -0.002 0.000 1.694 97 K HN 0.426 nan 8.250 nan 0.000 0.384 98 E N 1.983 122.181 120.200 -0.003 0.000 2.266 98 E HA 0.207 4.557 4.350 0.000 0.000 0.277 98 E C -0.150 176.449 176.600 -0.003 0.000 1.018 98 E CA -0.172 56.226 56.400 -0.003 0.000 0.840 98 E CB 0.723 30.423 29.700 -0.000 0.000 1.082 98 E HN 0.293 nan 8.360 nan 0.000 0.395 99 I N 1.505 122.073 120.570 -0.005 0.000 3.007 99 I HA 0.277 4.447 4.170 0.000 0.000 0.333 99 I C -0.708 175.409 176.117 0.000 0.000 1.489 99 I CA -0.634 60.664 61.300 -0.003 0.000 0.906 99 I CB -0.244 37.749 38.000 -0.011 0.000 1.702 99 I HN 0.389 nan 8.210 nan 0.000 0.548 100 R N 0.818 121.319 120.500 0.002 0.000 2.316 100 R HA 0.648 4.988 4.340 0.000 0.000 0.314 100 R C 0.412 176.715 176.300 0.006 0.000 1.069 100 R CA -0.129 55.973 56.100 0.003 0.000 0.959 100 R CB 0.628 30.929 30.300 0.003 0.000 0.987 100 R HN 0.304 nan 8.270 nan 0.000 0.446 101 G N 0.000 108.804 108.800 0.007 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.105 45.100 0.009 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925