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 3ms1_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 -0.050 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 2.318 122.275 119.950 0.011 0.000 2.552 2 F HA 0.362 4.889 4.527 0.000 0.000 0.342 2 F C 1.173 176.981 175.800 0.014 0.000 1.257 2 F CA 0.243 58.251 58.000 0.015 0.000 1.058 2 F CB 0.248 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 5.494 128.380 122.820 0.109 0.000 2.260 3 A HA 0.615 4.935 4.320 0.000 0.000 0.314 3 A C -0.062 177.574 177.584 0.087 0.000 1.257 3 A CA -0.732 51.354 52.037 0.082 0.000 0.871 3 A CB 0.235 19.257 19.000 0.037 0.000 1.166 3 A HN 0.430 nan 8.150 nan 0.000 0.522 4 I N 1.737 122.353 120.570 0.076 0.000 2.764 4 I HA 0.511 4.681 4.170 0.000 0.000 0.294 4 I C 0.282 176.404 176.117 0.008 0.000 1.045 4 I CA -0.370 60.960 61.300 0.048 0.000 1.340 4 I CB 1.199 39.218 38.000 0.030 0.000 1.436 4 I HN 0.440 nan 8.210 nan 0.000 0.567 5 V N 5.075 124.965 119.914 -0.039 0.000 2.809 5 V HA 0.267 4.387 4.120 0.000 0.000 0.290 5 V C -0.930 175.065 176.094 -0.164 0.000 1.305 5 V CA -0.890 61.371 62.300 -0.064 0.000 0.939 5 V CB 1.803 33.614 31.823 -0.019 0.000 1.081 5 V HN 0.903 nan 8.190 nan 0.000 0.439 6 K N 3.392 123.710 120.400 -0.136 0.000 2.262 6 K HA 0.782 5.102 4.320 0.000 0.000 0.282 6 K C -0.633 175.895 176.600 -0.120 0.000 1.066 6 K CA -0.232 55.950 56.287 -0.174 0.000 0.901 6 K CB 1.783 34.213 32.500 -0.116 0.000 1.089 6 K HN 0.677 nan 8.250 nan 0.000 0.476 7 T N 1.435 115.904 114.554 -0.141 0.000 3.041 7 T HA 0.468 4.818 4.350 0.000 0.000 0.321 7 T C 0.371 175.070 174.700 -0.003 0.000 1.184 7 T CA 0.351 62.426 62.100 -0.042 0.000 1.050 7 T CB 1.134 70.005 68.868 0.005 0.000 1.159 7 T HN 1.042 nan 8.240 nan 0.000 0.469 8 G N 2.087 110.901 108.800 0.023 0.000 2.160 8 G HA2 0.088 4.048 3.960 0.000 0.000 0.251 8 G HA3 0.088 4.048 3.960 0.000 0.000 0.251 8 G C 1.408 176.328 174.900 0.035 0.000 1.008 8 G CA 1.024 46.154 45.100 0.050 0.000 0.724 8 G HN 2.279 nan 8.290 nan 0.000 0.514 9 G N -0.888 107.912 108.800 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 0.447 175.329 174.900 -0.029 0.000 0.997 9 G CA 1.566 46.661 45.100 -0.008 0.000 0.621 9 G HN 1.872 nan 8.290 nan 0.000 0.534 10 K N 0.497 120.872 120.400 -0.042 0.000 2.203 10 K HA 0.697 5.017 4.320 0.000 0.000 0.251 10 K C -0.163 176.159 176.600 -0.463 0.000 0.944 10 K CA -0.926 55.307 56.287 -0.090 0.000 0.829 10 K CB 1.535 34.111 32.500 0.127 0.000 1.125 10 K HN 0.511 nan 8.250 nan 0.000 0.430 11 Q N 1.400 120.884 119.800 -0.526 0.000 2.387 11 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 11 Q C -1.354 174.245 176.000 -0.668 0.000 1.089 11 Q CA -1.138 54.215 55.803 -0.751 0.000 0.824 11 Q CB 1.574 30.130 28.738 -0.304 0.000 1.367 11 Q HN 0.724 nan 8.270 nan 0.000 0.443 12 Y N -1.807 118.510 120.300 0.029 0.000 2.558 12 Y HA 0.501 5.051 4.550 0.000 0.000 0.333 12 Y C -0.723 175.212 175.900 0.058 0.000 1.125 12 Y CA -1.795 56.329 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 0.783 nan 8.280 nan 0.000 0.456 13 R N 0.155 120.807 120.500 0.254 0.000 2.944 13 R HA 0.639 4.979 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 -0.565 55.677 56.100 0.237 0.000 1.196 13 R CB 0.022 30.580 30.300 0.430 0.000 1.134 13 R HN 0.503 nan 8.270 nan 0.000 0.525 14 V N 0.649 120.603 119.914 0.067 0.000 2.612 14 V HA 0.247 4.367 4.120 0.000 0.000 0.301 14 V C -0.665 175.342 176.094 -0.145 0.000 1.059 14 V CA -0.960 61.333 62.300 -0.011 0.000 0.886 14 V CB 1.681 33.517 31.823 0.022 0.000 1.007 14 V HN 0.775 nan 8.190 nan 0.000 0.426 15 E N 5.345 125.435 120.200 -0.183 0.000 2.349 15 E HA 0.293 4.644 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 -2.252 54.002 56.400 -0.243 0.000 0.899 15 E CB 0.747 30.315 29.700 -0.220 0.000 1.044 15 E HN 0.367 nan 8.360 nan 0.000 0.420 16 P HA 0.038 nan 4.420 nan 0.000 0.262 16 P C 0.065 177.330 177.300 -0.058 0.000 1.455 16 P CA 0.356 63.410 63.100 -0.076 0.000 1.217 16 P CB -0.559 31.100 31.700 -0.069 0.000 1.625 17 G N 4.089 112.861 108.800 -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 -0.721 174.155 174.900 -0.040 0.000 0.870 17 G CA -0.199 44.880 45.100 -0.034 0.000 0.729 17 G HN 0.759 nan 8.290 nan 0.000 0.428 18 L N -0.530 120.672 121.223 -0.035 0.000 2.794 18 L HA 0.718 5.058 4.340 0.000 0.000 0.261 18 L C -0.464 176.387 176.870 -0.030 0.000 0.989 18 L CA -1.635 53.183 54.840 -0.037 0.000 0.900 18 L CB 0.846 42.874 42.059 -0.051 0.000 1.473 18 L HN 0.538 nan 8.230 nan 0.000 0.414 19 K N 1.921 122.304 120.400 -0.029 0.000 2.378 19 K HA 0.544 4.864 4.320 0.000 0.000 0.288 19 K C -0.589 175.987 176.600 -0.041 0.000 1.057 19 K CA -0.145 56.125 56.287 -0.027 0.000 0.971 19 K CB 0.926 33.413 32.500 -0.022 0.000 0.975 19 K HN 0.490 nan 8.250 nan 0.000 0.475 20 L N 2.560 123.759 121.223 -0.039 0.000 2.327 20 L HA 0.505 4.846 4.340 0.000 0.000 0.258 20 L C -1.328 175.504 176.870 -0.063 0.000 1.024 20 L CA -0.646 54.153 54.840 -0.069 0.000 0.825 20 L CB 2.041 44.066 42.059 -0.056 0.000 1.386 20 L HN 0.505 nan 8.230 nan 0.000 0.417 21 R N 2.134 122.562 120.500 -0.121 0.000 2.502 21 R HA 0.793 5.133 4.340 0.000 0.000 0.300 21 R C -1.540 174.696 176.300 -0.107 0.000 0.984 21 R CA -0.646 55.401 56.100 -0.087 0.000 0.882 21 R CB 2.057 32.244 30.300 -0.187 0.000 1.180 21 R HN 0.439 nan 8.270 nan 0.000 0.444 22 V N 1.075 121.000 119.914 0.017 0.000 3.126 22 V HA 0.318 4.438 4.120 0.000 0.000 0.314 22 V C 0.001 176.165 176.094 0.117 0.000 1.138 22 V CA -1.092 61.257 62.300 0.082 0.000 1.034 22 V CB 2.240 34.160 31.823 0.161 0.000 1.075 22 V HN 0.656 nan 8.190 nan 0.000 0.442 23 E N 1.610 121.893 120.200 0.138 0.000 2.458 23 E HA -0.011 4.339 4.350 0.000 0.000 0.264 23 E C 0.136 176.790 176.600 0.091 0.000 1.097 23 E CA 0.384 56.857 56.400 0.122 0.000 0.973 23 E CB 0.315 30.083 29.700 0.113 0.000 0.963 23 E HN 0.571 nan 8.360 nan 0.000 0.451 24 K N 2.286 122.741 120.400 0.091 0.000 2.440 24 K HA 0.193 4.513 4.320 0.000 0.000 0.270 24 K C -0.667 175.983 176.600 0.084 0.000 0.980 24 K CA 0.044 56.378 56.287 0.079 0.000 0.953 24 K CB 0.266 32.838 32.500 0.120 0.000 0.925 24 K HN 0.529 nan 8.250 nan 0.000 0.497 25 L N 2.013 123.307 121.223 0.120 0.000 2.506 25 L HA 0.201 4.541 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 0.123 0.000 0.836 25 L CB 2.255 44.352 42.059 0.062 0.000 1.384 25 L HN 0.741 nan 8.230 nan 0.000 0.410 26 D N 3.475 123.949 120.400 0.123 0.000 2.767 26 D HA 0.284 4.924 4.640 0.000 0.000 0.231 26 D C -0.064 176.288 176.300 0.086 0.000 1.105 26 D CA 0.244 54.296 54.000 0.088 0.000 1.024 26 D CB 0.496 41.323 40.800 0.044 0.000 1.123 26 D HN 0.452 nan 8.370 nan 0.000 0.470 27 A N 0.855 123.768 122.820 0.154 0.000 2.384 27 A HA 0.405 4.725 4.320 0.000 0.000 0.312 27 A C 0.419 178.085 177.584 0.136 0.000 1.113 27 A CA -0.744 51.369 52.037 0.127 0.000 0.779 27 A CB 1.769 20.838 19.000 0.114 0.000 1.307 27 A HN 0.126 nan 8.150 nan 0.000 0.436 28 E N 1.305 121.551 120.200 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 -0.970 55.461 56.400 0.051 0.000 0.995 28 E CB 0.295 30.013 29.700 0.031 0.000 0.974 28 E HN 0.479 nan 8.360 nan 0.000 0.465 29 P HA -0.162 nan 4.420 nan 0.000 0.208 29 P C 0.698 178.044 177.300 0.076 0.000 1.189 29 P CA 1.533 64.686 63.100 0.088 0.000 0.931 29 P CB 0.010 31.731 31.700 0.035 0.000 0.783 30 G N -1.410 107.415 108.800 0.042 0.000 4.098 30 G HA2 0.510 4.470 3.960 0.000 0.000 0.300 30 G HA3 0.510 4.470 3.960 0.000 0.000 0.300 30 G C 0.421 175.335 174.900 0.023 0.000 1.187 30 G CA 0.287 45.404 45.100 0.028 0.000 0.964 30 G HN 0.508 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 0.885 5.205 4.320 0.000 0.000 0.253 31 A C 0.352 177.948 177.584 0.020 0.000 1.658 31 A CA -0.159 51.892 52.037 0.024 0.000 0.851 31 A CB 0.582 19.598 19.000 0.027 0.000 1.658 31 A HN 0.221 nan 8.150 nan 0.000 0.585 32 T N -0.317 114.248 114.554 0.018 0.000 2.876 32 T HA 0.590 4.940 4.350 0.000 0.000 0.289 32 T C -0.884 173.827 174.700 0.017 0.000 1.014 32 T CA -0.061 62.048 62.100 0.015 0.000 0.986 32 T CB 1.317 70.191 68.868 0.011 0.000 1.021 32 T HN 1.439 nan 8.240 nan 0.000 0.458 33 V N 0.038 119.961 119.914 0.016 0.000 2.888 33 V HA 0.737 4.857 4.120 0.000 0.000 0.309 33 V C -0.892 175.211 176.094 0.015 0.000 1.114 33 V CA -1.050 61.260 62.300 0.018 0.000 0.940 33 V CB 2.071 33.908 31.823 0.022 0.000 1.021 33 V HN 0.931 nan 8.190 nan 0.000 0.426 34 E N 3.459 123.667 120.200 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 -0.900 55.507 56.400 0.012 0.000 0.784 34 E CB 1.685 31.390 29.700 0.010 0.000 1.115 34 E HN 0.704 nan 8.360 nan 0.000 0.399 35 L N 7.733 128.963 121.223 0.012 0.000 2.287 35 L HA 0.242 4.582 4.340 0.000 0.000 0.280 35 L C -1.604 175.269 176.870 0.005 0.000 1.055 35 L CA -1.929 52.916 54.840 0.009 0.000 0.863 35 L CB 0.715 42.781 42.059 0.012 0.000 1.245 35 L HN 0.556 nan 8.230 nan 0.000 0.432 36 P HA -0.108 nan 4.420 nan 0.000 0.220 36 P C 0.703 178.002 177.300 -0.001 0.000 1.148 36 P CA 0.670 63.771 63.100 0.002 0.000 0.803 36 P CB 0.041 31.742 31.700 0.002 0.000 0.782 37 V N -0.610 119.302 119.914 -0.005 0.000 2.493 37 V HA 0.254 4.374 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 -0.032 62.261 62.300 -0.011 0.000 1.097 37 V CB -0.517 31.292 31.823 -0.022 0.000 0.947 37 V HN -0.012 nan 8.190 nan 0.000 0.479 38 L N 5.458 126.677 121.223 -0.008 0.000 2.545 38 L HA 0.635 4.975 4.340 0.000 0.000 0.258 38 L C -1.700 175.170 176.870 0.000 0.000 0.942 38 L CA -0.622 54.218 54.840 -0.001 0.000 0.855 38 L CB 2.097 44.159 42.059 0.005 0.000 1.374 38 L HN 0.571 nan 8.230 nan 0.000 0.411 39 L N 6.116 127.343 121.223 0.006 0.000 2.439 39 L HA 0.619 4.959 4.340 0.000 0.000 0.270 39 L C 0.118 177.003 176.870 0.025 0.000 0.972 39 L CA -0.471 54.375 54.840 0.009 0.000 0.836 39 L CB 1.252 43.312 42.059 0.001 0.000 1.255 39 L HN 0.797 nan 8.230 nan 0.000 0.404 40 L N 1.971 123.209 121.223 0.024 0.000 5.699 40 L HA -0.123 4.217 4.340 0.000 0.000 0.276 40 L C 0.655 177.554 176.870 0.048 0.000 1.125 40 L CA 0.932 55.793 54.840 0.034 0.000 1.287 40 L CB -1.324 40.758 42.059 0.039 0.000 2.083 40 L HN 0.875 nan 8.230 nan 0.000 0.864 41 G N -2.195 106.645 108.800 0.066 0.000 2.562 41 G HA2 0.513 4.473 3.960 0.000 0.000 0.190 41 G HA3 0.513 4.473 3.960 0.000 0.000 0.190 41 G C 0.313 175.276 174.900 0.104 0.000 1.196 41 G CA 0.215 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 -0.758 108.090 108.800 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 0.552 175.493 174.900 0.068 0.000 1.143 42 G CA 0.673 45.828 45.100 0.092 0.000 0.819 42 G HN 0.388 nan 8.290 nan 0.000 0.534 43 E N 0.641 120.869 120.200 0.046 0.000 2.542 43 E HA 0.351 4.701 4.350 0.000 0.000 0.224 43 E C -0.354 176.262 176.600 0.027 0.000 1.110 43 E CA -0.359 56.061 56.400 0.033 0.000 1.350 43 E CB -0.041 29.674 29.700 0.025 0.000 1.302 43 E HN 0.323 nan 8.360 nan 0.000 0.435 44 K N -0.654 119.764 120.400 0.030 0.000 3.353 44 K HA -0.126 4.194 4.320 0.000 0.000 0.272 44 K C -0.634 175.977 176.600 0.018 0.000 1.071 44 K CA 0.564 56.863 56.287 0.021 0.000 0.789 44 K CB -2.262 30.246 32.500 0.013 0.000 1.325 44 K HN 0.149 nan 8.250 nan 0.000 0.464 45 T N 1.482 116.050 114.554 0.023 0.000 4.219 45 T HA 0.195 4.545 4.350 0.000 0.000 0.263 45 T C 0.848 175.556 174.700 0.014 0.000 1.217 45 T CA -0.057 62.054 62.100 0.019 0.000 1.145 45 T CB -0.627 68.255 68.868 0.023 0.000 1.298 45 T HN 0.332 nan 8.240 nan 0.000 0.999 46 V N 0.873 120.793 119.914 0.010 0.000 2.625 46 V HA 0.055 4.175 4.120 0.000 0.000 0.305 46 V C 0.570 176.667 176.094 0.005 0.000 1.055 46 V CA -0.557 61.746 62.300 0.006 0.000 1.209 46 V CB -0.397 31.428 31.823 0.004 0.000 0.877 46 V HN 0.366 nan 8.190 nan 0.000 0.489 47 V N 6.536 126.452 119.914 0.004 0.000 2.313 47 V HA 0.328 4.448 4.120 0.000 0.000 0.252 47 V C 1.701 177.795 176.094 0.000 0.000 1.112 47 V CA 0.649 62.950 62.300 0.002 0.000 0.984 47 V CB -0.374 31.450 31.823 0.001 0.000 1.157 47 V HN 1.156 nan 8.190 nan 0.000 0.493 48 G N 4.976 113.777 108.800 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 0.970 175.869 174.900 -0.001 0.000 1.297 48 G CA 1.213 46.313 45.100 0.000 0.000 0.807 48 G HN 0.708 nan 8.290 nan 0.000 0.608 49 T N -0.573 113.980 114.554 -0.001 0.000 2.667 49 T HA 0.274 4.624 4.350 0.000 0.000 0.305 49 T C -1.136 173.562 174.700 -0.003 0.000 1.022 49 T CA -0.457 61.642 62.100 -0.002 0.000 0.995 49 T CB 0.704 69.571 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 0.101 177.397 177.300 -0.007 0.000 1.157 50 P CA 0.746 63.843 63.100 -0.006 0.000 0.880 50 P CB -0.069 31.627 31.700 -0.007 0.000 0.791 51 V N -0.898 119.012 119.914 -0.006 0.000 2.628 51 V HA 0.231 4.351 4.120 0.000 0.000 0.306 51 V C 0.305 176.397 176.094 -0.003 0.000 1.045 51 V CA -1.223 61.074 62.300 -0.006 0.000 0.905 51 V CB 2.351 34.169 31.823 -0.008 0.000 0.997 51 V HN -0.193 nan 8.190 nan 0.000 0.436 52 V N 3.813 123.727 119.914 -0.001 0.000 2.928 52 V HA 0.021 4.141 4.120 0.000 0.000 0.307 52 V C 1.150 177.245 176.094 0.001 0.000 1.105 52 V CA 0.773 63.074 62.300 0.002 0.000 1.223 52 V CB 0.923 32.749 31.823 0.005 0.000 0.930 52 V HN 1.051 nan 8.190 nan 0.000 0.499 53 E N 4.042 124.243 120.200 0.002 0.000 2.408 53 E HA 0.118 4.468 4.350 0.000 0.000 0.289 53 E C 1.052 177.653 176.600 0.003 0.000 0.770 53 E CA 0.599 57.001 56.400 0.002 0.000 1.717 53 E CB -0.307 29.394 29.700 0.002 0.000 1.271 53 E HN 0.878 nan 8.360 nan 0.000 0.567 54 G N 0.257 109.059 108.800 0.003 0.000 2.469 54 G HA2 0.386 4.346 3.960 0.000 0.000 0.293 54 G HA3 0.386 4.346 3.960 0.000 0.000 0.293 54 G C -0.750 174.153 174.900 0.004 0.000 0.982 54 G CA 0.485 45.587 45.100 0.004 0.000 1.401 54 G HN 0.415 nan 8.290 nan 0.000 0.453 55 A N 1.805 124.628 122.820 0.004 0.000 2.569 55 A HA 0.839 5.159 4.320 0.000 0.000 0.292 55 A C -0.353 177.234 177.584 0.005 0.000 1.032 55 A CA -0.056 51.984 52.037 0.005 0.000 0.669 55 A CB 0.942 19.946 19.000 0.007 0.000 1.290 55 A HN 2.115 nan 8.150 nan 0.000 0.422 56 S N -0.573 115.130 115.700 0.006 0.000 2.548 56 S HA 0.624 5.094 4.470 0.000 0.000 0.278 56 S C -1.395 173.209 174.600 0.007 0.000 1.150 56 S CA -0.195 58.008 58.200 0.006 0.000 0.907 56 S CB 0.987 64.191 63.200 0.005 0.000 1.108 56 S HN 2.239 nan 8.310 nan 0.000 0.459 57 V N 3.364 123.282 119.914 0.008 0.000 2.357 57 V HA 0.728 4.848 4.120 0.000 0.000 0.284 57 V C -0.723 175.378 176.094 0.011 0.000 1.018 57 V CA -0.301 62.004 62.300 0.010 0.000 0.841 57 V CB 0.887 32.718 31.823 0.014 0.000 0.991 57 V HN 0.922 nan 8.190 nan 0.000 0.437 58 V N 6.109 126.028 119.914 0.008 0.000 2.713 58 V HA 0.966 5.086 4.120 0.000 0.000 0.307 58 V C 0.379 176.478 176.094 0.009 0.000 1.052 58 V CA 0.118 62.423 62.300 0.009 0.000 0.967 58 V CB 1.503 33.330 31.823 0.007 0.000 1.019 58 V HN 1.224 nan 8.190 nan 0.000 0.459 59 A N 2.478 125.304 122.820 0.010 0.000 2.540 59 A HA 0.599 4.919 4.320 0.000 0.000 0.297 59 A C -0.783 176.806 177.584 0.007 0.000 1.056 59 A CA -0.607 51.435 52.037 0.009 0.000 0.700 59 A CB 1.306 20.314 19.000 0.013 0.000 1.280 59 A HN 0.826 nan 8.150 nan 0.000 0.398 60 E N 1.622 121.824 120.200 0.005 0.000 2.257 60 E HA 0.379 4.729 4.350 0.000 0.000 0.278 60 E C 0.104 176.705 176.600 0.002 0.000 1.049 60 E CA -0.512 55.892 56.400 0.005 0.000 0.876 60 E CB 0.723 30.425 29.700 0.004 0.000 1.035 60 E HN 0.848 nan 8.360 nan 0.000 0.419 61 V N 4.467 124.382 119.914 0.002 0.000 2.393 61 V HA -0.038 4.082 4.120 0.000 0.000 0.257 61 V C 1.089 177.180 176.094 -0.006 0.000 1.040 61 V CA -0.139 62.153 62.300 -0.013 0.000 1.097 61 V CB 0.247 32.068 31.823 -0.003 0.000 1.101 61 V HN 0.745 nan 8.190 nan 0.000 0.479 62 L N 4.555 125.770 121.223 -0.013 0.000 2.275 62 L HA 0.506 4.846 4.340 0.000 0.000 0.215 62 L C 1.088 177.959 176.870 0.002 0.000 1.119 62 L CA 1.720 56.559 54.840 -0.001 0.000 0.790 62 L CB -0.691 41.368 42.059 0.002 0.000 0.919 62 L HN 1.187 nan 8.230 nan 0.000 0.443 63 G N -3.157 105.632 108.800 -0.019 0.000 2.350 63 G HA2 0.156 4.116 3.960 0.000 0.000 0.305 63 G HA3 0.156 4.116 3.960 0.000 0.000 0.305 63 G C -1.514 173.335 174.900 -0.085 0.000 1.479 63 G CA -0.781 44.324 45.100 0.009 0.000 0.949 63 G HN 0.184 nan 8.290 nan 0.000 0.651 64 H N -0.779 118.230 119.070 -0.103 0.000 2.497 64 H HA 0.826 5.382 4.556 0.000 0.000 0.348 64 H C 0.841 175.992 175.328 -0.295 0.000 1.335 64 H CA 0.578 56.518 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 1.556 nan 8.280 nan 0.000 0.613 65 G N -0.553 108.060 108.800 -0.312 0.000 2.368 65 G HA2 0.285 4.245 3.960 0.000 0.000 0.301 65 G HA3 0.285 4.245 3.960 0.000 0.000 0.301 65 G C -1.272 173.288 174.900 -0.567 0.000 1.640 65 G CA -1.154 43.700 45.100 -0.410 0.000 0.941 65 G HN 0.728 nan 8.290 nan 0.000 0.695 66 R N 0.033 120.396 120.500 -0.228 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 0.128 0.000 1.125 66 R CA 0.009 56.071 56.100 -0.062 0.000 1.188 66 R CB 0.904 31.184 30.300 -0.033 0.000 1.155 66 R HN 1.176 nan 8.270 nan 0.000 0.586 67 G N -0.362 108.567 108.800 0.214 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 -1.071 173.882 174.900 0.088 0.000 1.248 67 G CA -1.024 44.215 45.100 0.232 0.000 0.822 67 G HN 0.316 nan 8.290 nan 0.000 0.579 68 K N 0.806 121.237 120.400 0.052 0.000 2.543 68 K HA -0.042 4.278 4.320 0.000 0.000 0.279 68 K C 0.175 176.787 176.600 0.021 0.000 1.001 68 K CA 0.361 56.662 56.287 0.024 0.000 1.088 68 K CB 0.697 33.201 32.500 0.008 0.000 0.863 68 K HN 0.499 nan 8.250 nan 0.000 0.488 69 K N 5.406 125.816 120.400 0.016 0.000 2.206 69 K HA 0.160 4.480 4.320 0.000 0.000 0.268 69 K C 0.029 176.648 176.600 0.030 0.000 1.111 69 K CA -0.264 56.032 56.287 0.015 0.000 0.955 69 K CB -0.038 32.468 32.500 0.010 0.000 1.406 69 K HN 0.433 nan 8.250 nan 0.000 0.427 70 I N 4.480 125.080 120.570 0.049 0.000 2.648 70 I HA 0.005 4.175 4.170 0.000 0.000 0.284 70 I C 0.230 176.388 176.117 0.068 0.000 1.153 70 I CA -0.213 61.122 61.300 0.058 0.000 1.426 70 I CB 0.644 38.689 38.000 0.075 0.000 1.381 70 I HN 0.481 nan 8.210 nan 0.000 0.571 71 L N 7.706 128.957 121.223 0.046 0.000 2.265 71 L HA 0.415 4.755 4.340 0.000 0.000 0.289 71 L C -0.194 176.697 176.870 0.035 0.000 1.033 71 L CA -0.723 54.140 54.840 0.040 0.000 0.814 71 L CB 1.287 43.360 42.059 0.023 0.000 1.203 71 L HN 0.450 nan 8.230 nan 0.000 0.423 72 V N 2.083 122.020 119.914 0.038 0.000 2.716 72 V HA 0.872 4.992 4.120 0.000 0.000 0.304 72 V C -0.150 175.953 176.094 0.016 0.000 1.053 72 V CA -0.251 62.064 62.300 0.024 0.000 0.984 72 V CB 1.586 33.418 31.823 0.015 0.000 1.021 72 V HN 0.855 nan 8.190 nan 0.000 0.467 73 S N 2.088 117.797 115.700 0.015 0.000 2.599 73 S HA 0.495 4.965 4.470 0.000 0.000 0.269 73 S C -1.019 173.599 174.600 0.031 0.000 1.135 73 S CA -1.048 57.159 58.200 0.011 0.000 1.027 73 S CB 0.690 63.895 63.200 0.009 0.000 1.129 73 S HN 0.888 nan 8.310 nan 0.000 0.458 74 K N 1.788 122.193 120.400 0.010 0.000 2.098 74 K HA 0.746 5.066 4.320 0.000 0.000 0.261 74 K C -1.202 175.443 176.600 0.076 0.000 0.987 74 K CA -0.627 55.690 56.287 0.051 0.000 0.916 74 K CB 1.130 33.658 32.500 0.047 0.000 1.039 74 K HN 0.631 nan 8.250 nan 0.000 0.455 75 F N 0.861 120.816 119.950 0.009 0.000 2.641 75 F HA 0.405 4.932 4.527 0.000 0.000 0.308 75 F C -1.722 174.167 175.800 0.149 0.000 1.105 75 F CA -0.718 57.299 58.000 0.028 0.000 0.964 75 F CB 1.714 40.718 39.000 0.006 0.000 1.294 75 F HN 0.268 nan 8.300 nan 0.000 0.442 76 K N 4.068 123.985 120.400 -0.804 0.000 2.513 76 K HA 0.720 5.040 4.320 0.000 0.000 0.251 76 K C -0.958 175.164 176.600 -0.798 0.000 0.939 76 K CA -0.982 55.011 56.287 -0.491 0.000 0.793 76 K CB 2.151 34.594 32.500 -0.096 0.000 1.241 76 K HN 0.799 nan 8.250 nan 0.000 0.431 77 A N 2.091 124.719 122.820 -0.320 0.000 2.386 77 A HA 0.122 4.442 4.320 0.000 0.000 0.246 77 A C 0.619 178.147 177.584 -0.093 0.000 1.089 77 A CA 0.647 52.629 52.037 -0.092 0.000 0.790 77 A CB -0.131 18.936 19.000 0.113 0.000 1.042 77 A HN 0.933 nan 8.150 nan 0.000 0.497 78 K N -2.546 117.842 120.400 -0.020 0.000 3.013 78 K HA -0.168 4.152 4.320 0.000 0.000 0.275 78 K C -0.783 175.792 176.600 -0.041 0.000 1.086 78 K CA 1.605 57.883 56.287 -0.015 0.000 0.814 78 K CB -2.305 30.192 32.500 -0.004 0.000 1.212 78 K HN 0.674 nan 8.250 nan 0.000 0.468 79 V N 2.207 122.072 119.914 -0.082 0.000 2.697 79 V HA 0.085 4.205 4.120 0.000 0.000 0.300 79 V C -0.777 175.275 176.094 -0.070 0.000 1.115 79 V CA -0.833 61.425 62.300 -0.070 0.000 0.912 79 V CB 1.826 33.599 31.823 -0.083 0.000 1.024 79 V HN 0.342 nan 8.190 nan 0.000 0.431 80 Q N 4.437 124.224 119.800 -0.021 0.000 2.442 80 Q HA 0.257 4.597 4.340 0.000 0.000 0.244 80 Q C -0.762 175.274 176.000 0.060 0.000 1.302 80 Q CA 0.727 56.530 55.803 0.001 0.000 0.889 80 Q CB -0.582 28.165 28.738 0.015 0.000 1.578 80 Q HN 0.709 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 0.497 5.047 4.550 0.000 0.000 0.322 81 Y C -1.381 174.441 175.900 -0.130 0.000 1.138 81 Y CA -0.821 57.200 58.100 -0.132 0.000 1.127 81 Y CB 1.318 39.691 38.460 -0.145 0.000 1.178 81 Y HN 0.525 nan 8.280 nan 0.000 0.428 82 R N 5.125 125.312 120.500 -0.523 0.000 2.535 82 R HA 0.557 4.897 4.340 0.000 0.000 0.274 82 R C -1.575 174.512 176.300 -0.356 0.000 1.090 82 R CA -1.100 54.789 56.100 -0.351 0.000 0.930 82 R CB 1.747 32.029 30.300 -0.030 0.000 1.223 82 R HN 0.448 nan 8.270 nan 0.000 0.441 83 R N 2.491 122.804 120.500 -0.311 0.000 2.412 83 R HA 0.247 4.587 4.340 0.000 0.000 0.304 83 R C -0.746 175.503 176.300 -0.085 0.000 1.066 83 R CA -0.768 55.214 56.100 -0.198 0.000 0.923 83 R CB 1.567 31.738 30.300 -0.214 0.000 1.156 83 R HN 0.476 nan 8.270 nan 0.000 0.513 84 K N 2.105 122.474 120.400 -0.052 0.000 2.276 84 K HA 0.252 4.572 4.320 0.000 0.000 0.283 84 K C -0.631 175.964 176.600 -0.009 0.000 1.044 84 K CA 0.010 56.285 56.287 -0.020 0.000 0.944 84 K CB 0.810 33.302 32.500 -0.012 0.000 1.012 84 K HN 0.377 nan 8.250 nan 0.000 0.472 85 K N 2.101 122.505 120.400 0.006 0.000 2.561 85 K HA 0.333 4.653 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 1.757 34.268 32.500 0.019 0.000 1.306 85 K HN 0.800 nan 8.250 nan 0.000 0.435 86 G N 1.450 110.284 108.800 0.057 0.000 2.417 86 G HA2 0.545 4.505 3.960 0.000 0.000 0.334 86 G HA3 0.545 4.505 3.960 0.000 0.000 0.334 86 G C -1.612 173.373 174.900 0.142 0.000 1.150 86 G CA -0.136 45.009 45.100 0.076 0.000 0.923 86 G HN 0.668 nan 8.290 nan 0.000 0.485 87 H N -0.285 118.795 119.070 0.017 0.000 3.137 87 H HA 0.566 5.122 4.556 0.000 0.000 0.336 87 H C -0.868 174.477 175.328 0.028 0.000 1.055 87 H CA -0.849 55.213 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 2.954 123.192 120.500 -0.436 0.000 2.532 88 R HA 0.446 4.786 4.340 0.000 0.000 0.297 88 R C -1.121 174.982 176.300 -0.328 0.000 0.984 88 R CA -1.144 54.802 56.100 -0.256 0.000 0.884 88 R CB 1.248 31.489 30.300 -0.097 0.000 1.182 88 R HN 0.398 nan 8.270 nan 0.000 0.442 89 Q N 3.246 122.964 119.800 -0.136 0.000 2.286 89 Q HA 0.391 4.731 4.340 0.000 0.000 0.257 89 Q C -2.183 173.868 176.000 0.084 0.000 0.941 89 Q CA -1.766 54.025 55.803 -0.020 0.000 0.912 89 Q CB 1.175 29.965 28.738 0.087 0.000 1.192 89 Q HN 0.505 nan 8.270 nan 0.000 0.410 90 P HA 0.249 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 -0.210 62.924 63.100 0.057 0.000 0.798 90 P CB 0.464 32.178 31.700 0.024 0.000 0.979 91 Y N -2.622 117.685 120.300 0.012 0.000 2.592 91 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 91 Y C -0.915 174.939 175.900 -0.075 0.000 1.136 91 Y CA -1.208 56.881 58.100 -0.018 0.000 1.042 91 Y CB 0.379 38.824 38.460 -0.026 0.000 1.325 91 Y HN 0.381 nan 8.280 nan 0.000 0.457 92 T N -0.844 113.702 114.554 -0.013 0.000 2.875 92 T HA 0.422 4.772 4.350 0.000 0.000 0.284 92 T C -0.498 174.203 174.700 0.002 0.000 0.995 92 T CA -0.915 61.054 62.100 -0.217 0.000 1.060 92 T CB 1.452 70.119 68.868 -0.336 0.000 0.967 92 T HN 0.731 nan 8.240 nan 0.000 0.476 93 E N 2.497 122.672 120.200 -0.043 0.000 1.892 93 E HA 0.199 4.549 4.350 0.000 0.000 0.271 93 E C -0.377 176.219 176.600 -0.006 0.000 1.146 93 E CA -0.263 56.158 56.400 0.036 0.000 1.096 93 E CB -0.033 29.692 29.700 0.041 0.000 1.155 93 E HN 0.539 nan 8.360 nan 0.000 0.458 94 L N 3.328 124.549 121.223 -0.003 0.000 2.485 94 L HA 0.123 4.463 4.340 0.000 0.000 0.279 94 L C 0.131 177.001 176.870 0.001 0.000 1.124 94 L CA -0.091 54.748 54.840 -0.003 0.000 0.888 94 L CB 0.121 42.190 42.059 0.016 0.000 1.217 94 L HN 0.391 nan 8.230 nan 0.000 0.464 95 L N 5.339 126.561 121.223 -0.002 0.000 2.261 95 L HA 0.318 4.658 4.340 0.000 0.000 0.289 95 L C 0.211 177.080 176.870 -0.002 0.000 1.059 95 L CA -0.688 54.150 54.840 -0.003 0.000 0.816 95 L CB 0.490 42.547 42.059 -0.003 0.000 1.191 95 L HN 0.404 nan 8.230 nan 0.000 0.431 96 I N 5.781 126.348 120.570 -0.005 0.000 2.683 96 I HA -0.000 4.170 4.170 0.000 0.000 0.286 96 I C 0.751 176.863 176.117 -0.008 0.000 1.175 96 I CA 0.499 61.797 61.300 -0.004 0.000 1.429 96 I CB 0.654 38.648 38.000 -0.011 0.000 1.371 96 I HN 0.756 nan 8.210 nan 0.000 0.569 97 K N 3.784 124.181 120.400 -0.005 0.000 2.602 97 K HA 0.192 4.512 4.320 0.000 0.000 0.245 97 K C 0.056 176.652 176.600 -0.007 0.000 1.288 97 K CA 0.040 56.324 56.287 -0.006 0.000 0.782 97 K CB -0.149 32.349 32.500 -0.002 0.000 1.694 97 K HN 0.426 nan 8.250 nan 0.000 0.384 98 E N 1.976 122.174 120.200 -0.004 0.000 2.266 98 E HA 0.208 4.558 4.350 0.000 0.000 0.277 98 E C -0.148 176.450 176.600 -0.003 0.000 1.018 98 E CA -0.174 56.224 56.400 -0.003 0.000 0.840 98 E CB 0.727 30.427 29.700 -0.001 0.000 1.082 98 E HN 0.293 nan 8.360 nan 0.000 0.395 99 I N 1.490 122.057 120.570 -0.005 0.000 3.007 99 I HA 0.276 4.446 4.170 0.000 0.000 0.333 99 I C -0.706 175.411 176.117 0.000 0.000 1.489 99 I CA -0.633 60.665 61.300 -0.003 0.000 0.906 99 I CB -0.245 37.748 38.000 -0.011 0.000 1.702 99 I HN 0.389 nan 8.210 nan 0.000 0.548 100 R N 0.821 121.322 120.500 0.002 0.000 2.316 100 R HA 0.647 4.987 4.340 0.000 0.000 0.314 100 R C 0.413 176.716 176.300 0.006 0.000 1.069 100 R CA -0.126 55.976 56.100 0.003 0.000 0.959 100 R CB 0.620 30.922 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