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 2wdn_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.286 176.300 -0.024 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 3 V N 3.970 123.874 119.914 -0.018 0.000 2.112 3 V HA -0.421 3.699 4.120 -0.000 0.000 0.103 3 V C 1.496 177.569 176.094 -0.036 0.000 0.457 3 V CA 2.618 64.906 62.300 -0.021 0.000 1.359 3 V CB -1.256 30.554 31.823 -0.022 0.000 1.601 3 V HN 0.804 nan 8.190 nan 0.000 0.928 4 K N -1.106 119.266 120.400 -0.048 0.000 2.355 4 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 4 K C 0.711 177.240 176.600 -0.118 0.000 1.039 4 K CA -0.349 55.889 56.287 -0.081 0.000 1.075 4 K CB 0.292 32.736 32.500 -0.094 0.000 0.870 4 K HN 0.403 nan 8.250 nan 0.000 0.540 5 M N 3.714 123.283 119.600 -0.052 0.000 2.226 5 M HA -0.051 4.429 4.480 -0.000 0.000 0.352 5 M C -0.197 176.188 176.300 0.143 0.000 1.226 5 M CA 1.149 56.458 55.300 0.015 0.000 0.943 5 M CB -0.918 31.713 32.600 0.051 0.000 1.805 5 M HN 0.430 nan 8.290 nan 0.000 0.465 6 H N -0.243 118.891 119.070 0.107 0.000 3.042 6 H HA 0.426 4.982 4.556 -0.000 0.000 0.346 6 H C 0.428 175.779 175.328 0.039 0.000 1.294 6 H CA -0.694 55.425 56.048 0.118 0.000 1.141 6 H CB -0.501 29.366 29.762 0.174 0.000 1.872 6 H HN 0.325 nan 8.280 nan 0.000 0.541 7 V N -0.077 119.885 119.914 0.079 0.000 2.289 7 V HA -0.385 3.735 4.120 -0.000 0.000 0.250 7 V C 0.447 176.480 176.094 -0.101 0.000 1.034 7 V CA 2.272 64.551 62.300 -0.035 0.000 1.093 7 V CB -1.582 30.207 31.823 -0.056 0.000 0.742 7 V HN 0.769 nan 8.190 nan 0.000 0.491 8 K N 1.666 121.928 120.400 -0.229 0.000 2.123 8 K HA 0.637 4.957 4.320 -0.000 0.000 0.248 8 K C -0.164 176.332 176.600 -0.174 0.000 0.969 8 K CA -0.771 55.410 56.287 -0.175 0.000 0.882 8 K CB 1.118 33.522 32.500 -0.160 0.000 1.080 8 K HN 0.778 nan 8.250 nan 0.000 0.441 9 K N -1.041 119.308 120.400 -0.085 0.000 2.158 9 K HA 0.527 4.847 4.320 -0.000 0.000 0.243 9 K C 0.346 176.920 176.600 -0.044 0.000 1.079 9 K CA -1.225 55.035 56.287 -0.045 0.000 0.920 9 K CB 0.194 32.689 32.500 -0.009 0.000 1.400 9 K HN 0.523 nan 8.250 nan 0.000 0.561 10 G N 1.450 110.236 108.800 -0.023 0.000 2.991 10 G HA2 0.066 4.026 3.960 -0.000 0.000 0.262 10 G HA3 0.066 4.026 3.960 -0.000 0.000 0.262 10 G C -0.578 174.309 174.900 -0.021 0.000 0.765 10 G CA 0.195 45.281 45.100 -0.023 0.000 2.051 10 G HN 0.700 nan 8.290 nan 0.000 0.602 11 D N -0.890 119.494 120.400 -0.028 0.000 3.368 11 D HA 0.522 5.162 4.640 -0.000 0.000 0.189 11 D C 0.070 176.356 176.300 -0.023 0.000 1.279 11 D CA -0.371 53.615 54.000 -0.022 0.000 1.206 11 D CB 0.634 41.421 40.800 -0.021 0.000 1.136 11 D HN -0.045 nan 8.370 nan 0.000 0.490 12 T N -0.469 114.072 114.554 -0.022 0.000 2.881 12 T HA 0.620 4.970 4.350 -0.000 0.000 0.290 12 T C -0.799 173.888 174.700 -0.022 0.000 1.000 12 T CA -0.423 61.666 62.100 -0.019 0.000 0.978 12 T CB 0.737 69.598 68.868 -0.012 0.000 0.997 12 T HN 0.672 nan 8.240 nan 0.000 0.443 13 V N 3.164 123.065 119.914 -0.022 0.000 3.103 13 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 13 V C -1.237 174.850 176.094 -0.012 0.000 1.322 13 V CA -1.085 61.201 62.300 -0.022 0.000 1.063 13 V CB 1.483 33.285 31.823 -0.036 0.000 1.090 13 V HN 0.888 nan 8.190 nan 0.000 0.462 14 L N -0.257 120.960 121.223 -0.010 0.000 2.260 14 L HA 0.894 5.234 4.340 -0.000 0.000 0.265 14 L C 0.148 177.020 176.870 0.002 0.000 1.015 14 L CA 0.225 55.065 54.840 0.001 0.000 0.826 14 L CB 1.923 43.983 42.059 0.002 0.000 1.373 14 L HN 0.589 nan 8.230 nan 0.000 0.450 15 V N 0.212 120.135 119.914 0.016 0.000 4.262 15 V HA 0.597 4.717 4.120 -0.000 0.000 0.188 15 V C 1.095 177.202 176.094 0.021 0.000 1.073 15 V CA 0.810 63.123 62.300 0.023 0.000 1.445 15 V CB 0.134 31.989 31.823 0.053 0.000 1.904 15 V HN 1.293 nan 8.190 nan 0.000 0.449 16 A N -0.025 122.813 122.820 0.030 0.000 3.410 16 A HA -0.246 4.074 4.320 -0.000 0.000 0.253 16 A C 1.705 179.303 177.584 0.023 0.000 1.178 16 A CA 1.700 53.750 52.037 0.021 0.000 1.334 16 A CB -2.444 16.562 19.000 0.010 0.000 1.097 16 A HN 1.150 nan 8.150 nan 0.000 0.921 17 S N -0.759 114.963 115.700 0.035 0.000 2.534 17 S HA 0.304 4.774 4.470 -0.000 0.000 0.217 17 S C 1.827 176.453 174.600 0.043 0.000 1.097 17 S CA 2.173 60.395 58.200 0.037 0.000 1.288 17 S CB -0.819 62.416 63.200 0.058 0.000 1.109 17 S HN 2.312 nan 8.310 nan 0.000 0.398 18 G N 0.396 109.242 108.800 0.077 0.000 3.038 18 G HA2 0.289 4.249 3.960 -0.000 0.000 0.168 18 G HA3 0.289 4.249 3.960 -0.000 0.000 0.168 18 G C 0.835 175.782 174.900 0.079 0.000 1.559 18 G CA 0.325 45.466 45.100 0.068 0.000 0.990 18 G HN 0.501 nan 8.290 nan 0.000 0.765 19 K N -0.544 119.929 120.400 0.121 0.000 2.044 19 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 19 K C 1.350 177.891 176.600 -0.098 0.000 1.049 19 K CA 1.640 57.948 56.287 0.034 0.000 0.927 19 K CB -0.297 32.275 32.500 0.119 0.000 0.713 19 K HN 0.358 nan 8.250 nan 0.000 0.443 20 Y N 1.345 121.648 120.300 0.005 0.000 2.596 20 Y HA 0.144 4.694 4.550 -0.000 0.000 0.316 20 Y C -0.279 175.621 175.900 0.001 0.000 1.156 20 Y CA -0.628 57.474 58.100 0.003 0.000 1.300 20 Y CB -0.331 38.131 38.460 0.004 0.000 1.130 20 Y HN -0.045 nan 8.280 nan 0.000 0.518 21 K N 1.855 122.307 120.400 0.088 0.000 2.404 21 K HA 0.151 4.471 4.320 -0.000 0.000 0.271 21 K C 0.557 177.180 176.600 0.038 0.000 1.130 21 K CA 1.225 57.543 56.287 0.051 0.000 1.181 21 K CB -0.776 31.736 32.500 0.020 0.000 0.840 21 K HN 0.553 nan 8.250 nan 0.000 0.483 22 G N 3.422 112.247 108.800 0.043 0.000 3.379 22 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.653 22 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.653 22 G C -0.790 174.133 174.900 0.039 0.000 0.872 22 G CA 0.175 45.293 45.100 0.031 0.000 0.754 22 G HN 0.905 nan 8.290 nan 0.000 0.467 23 R N 0.861 121.386 120.500 0.041 0.000 4.920 23 R HA 0.278 4.617 4.340 -0.000 0.000 0.241 23 R C -0.395 175.927 176.300 0.037 0.000 0.971 23 R CA -0.664 55.463 56.100 0.046 0.000 1.351 23 R CB 0.752 31.101 30.300 0.081 0.000 1.208 23 R HN 0.759 nan 8.270 nan 0.000 0.653 24 V N 2.781 122.710 119.914 0.025 0.000 2.686 24 V HA 0.868 4.988 4.120 -0.000 0.000 0.295 24 V C 0.925 177.028 176.094 0.014 0.000 1.057 24 V CA 0.356 62.665 62.300 0.015 0.000 1.012 24 V CB 1.476 33.305 31.823 0.009 0.000 1.006 24 V HN 0.916 nan 8.190 nan 0.000 0.477 25 G N 2.676 111.478 108.800 0.004 0.000 2.645 25 G HA2 0.591 4.551 3.960 -0.000 0.000 0.292 25 G HA3 0.591 4.551 3.960 -0.000 0.000 0.292 25 G C -1.305 173.589 174.900 -0.010 0.000 1.415 25 G CA -0.576 44.523 45.100 -0.001 0.000 0.785 25 G HN 0.640 nan 8.290 nan 0.000 0.483 26 K N -1.012 119.380 120.400 -0.013 0.000 2.270 26 K HA 0.649 4.969 4.320 -0.000 0.000 0.248 26 K C 0.251 176.836 176.600 -0.025 0.000 1.076 26 K CA -0.631 55.646 56.287 -0.017 0.000 0.957 26 K CB 1.442 33.935 32.500 -0.011 0.000 1.400 26 K HN 0.462 nan 8.250 nan 0.000 0.573 27 V N 3.234 123.134 119.914 -0.023 0.000 3.205 27 V HA -0.225 3.895 4.120 -0.000 0.000 0.275 27 V C 0.955 177.028 176.094 -0.034 0.000 1.469 27 V CA 1.021 63.305 62.300 -0.026 0.000 1.464 27 V CB -0.639 31.173 31.823 -0.018 0.000 0.804 27 V HN 0.796 nan 8.190 nan 0.000 0.417 28 K N 2.670 123.042 120.400 -0.046 0.000 2.404 28 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 28 K C 0.589 177.159 176.600 -0.049 0.000 1.023 28 K CA 0.227 56.479 56.287 -0.058 0.000 1.094 28 K CB 0.147 32.595 32.500 -0.088 0.000 0.841 28 K HN 0.727 nan 8.250 nan 0.000 0.523 29 E N 0.595 120.775 120.200 -0.034 0.000 2.494 29 E HA -0.158 4.192 4.350 -0.000 0.000 0.249 29 E C -0.288 176.299 176.600 -0.020 0.000 1.184 29 E CA 0.535 56.922 56.400 -0.023 0.000 0.727 29 E CB -2.506 27.180 29.700 -0.023 0.000 1.281 29 E HN 0.185 nan 8.360 nan 0.000 0.405 30 V N 0.499 120.398 119.914 -0.025 0.000 3.014 30 V HA -0.268 3.852 4.120 -0.000 0.000 0.277 30 V C 1.921 178.033 176.094 0.030 0.000 1.455 30 V CA 0.900 63.197 62.300 -0.007 0.000 1.467 30 V CB 0.164 31.995 31.823 0.014 0.000 0.913 30 V HN 0.223 nan 8.190 nan 0.000 0.529 31 L N 4.632 125.886 121.223 0.051 0.000 2.140 31 L HA 0.170 4.510 4.340 -0.000 0.000 0.201 31 L C -0.260 176.629 176.870 0.032 0.000 1.191 31 L CA 1.641 56.501 54.840 0.034 0.000 0.825 31 L CB -2.085 39.987 42.059 0.022 0.000 0.970 31 L HN 0.684 nan 8.230 nan 0.000 0.477 32 P HA 0.194 nan 4.420 nan 0.000 0.289 32 P C 0.641 177.967 177.300 0.045 0.000 1.599 32 P CA 0.037 63.156 63.100 0.031 0.000 1.239 32 P CB 0.478 32.075 31.700 -0.171 0.000 1.581 33 K N 0.922 121.331 120.400 0.015 0.000 2.103 33 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 33 K C 1.690 178.303 176.600 0.022 0.000 1.048 33 K CA 1.345 57.636 56.287 0.007 0.000 0.930 33 K CB -0.011 32.488 32.500 -0.002 0.000 0.716 33 K HN 0.237 nan 8.250 nan 0.000 0.444 34 K N -0.851 119.568 120.400 0.031 0.000 2.323 34 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 34 K C -0.202 176.447 176.600 0.082 0.000 1.043 34 K CA 0.113 56.417 56.287 0.029 0.000 0.997 34 K CB 0.209 32.713 32.500 0.006 0.000 0.807 34 K HN 0.078 nan 8.250 nan 0.000 0.497 35 Y N -0.173 120.082 120.300 -0.075 0.000 3.661 35 Y HA -0.334 4.216 4.550 -0.000 0.000 0.224 35 Y C -0.386 175.456 175.900 -0.097 0.000 1.342 35 Y CA 0.176 58.234 58.100 -0.070 0.000 1.723 35 Y CB -1.559 36.810 38.460 -0.151 0.000 1.546 35 Y HN 0.180 nan 8.280 nan 0.000 0.631 36 A N -0.539 122.215 122.820 -0.109 0.000 2.616 36 A HA 0.987 5.307 4.320 -0.000 0.000 0.253 36 A C 0.273 177.779 177.584 -0.129 0.000 1.239 36 A CA 0.075 52.034 52.037 -0.130 0.000 0.914 36 A CB 1.148 20.108 19.000 -0.066 0.000 1.454 36 A HN 1.106 nan 8.150 nan 0.000 0.460 37 V N -4.696 115.157 119.914 -0.102 0.000 3.870 37 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 37 V C 0.016 176.065 176.094 -0.075 0.000 1.501 37 V CA -0.425 61.815 62.300 -0.100 0.000 0.934 37 V CB 0.607 32.352 31.823 -0.130 0.000 1.140 37 V HN 0.765 nan 8.190 nan 0.000 0.476 38 I N -2.065 118.461 120.570 -0.073 0.000 3.351 38 I HA 0.333 4.503 4.170 -0.000 0.000 0.268 38 I C 1.352 177.428 176.117 -0.068 0.000 1.047 38 I CA 1.512 62.772 61.300 -0.067 0.000 1.570 38 I CB 0.743 38.712 38.000 -0.051 0.000 1.877 38 I HN 0.804 nan 8.210 nan 0.000 0.373 39 V N 1.961 121.842 119.914 -0.055 0.000 0.688 39 V HA -0.363 3.757 4.120 -0.000 0.000 0.092 39 V C 0.784 176.857 176.094 -0.035 0.000 0.811 39 V CA 2.091 64.365 62.300 -0.043 0.000 3.105 39 V CB -1.294 30.502 31.823 -0.045 0.000 0.209 39 V HN 0.560 nan 8.190 nan 0.000 0.128 40 E N 1.001 121.181 120.200 -0.033 0.000 2.671 40 E HA 0.332 4.682 4.350 -0.000 0.000 0.204 40 E C 0.458 177.048 176.600 -0.016 0.000 0.940 40 E CA 0.788 57.179 56.400 -0.016 0.000 1.328 40 E CB 0.920 30.625 29.700 0.008 0.000 1.214 40 E HN 1.024 nan 8.360 nan 0.000 0.624 41 G N 0.648 109.403 108.800 -0.075 0.000 2.531 41 G HA2 0.482 4.442 3.960 -0.000 0.000 0.313 41 G HA3 0.482 4.442 3.960 -0.000 0.000 0.313 41 G C 0.157 174.755 174.900 -0.503 0.000 1.238 41 G CA -0.247 44.743 45.100 -0.183 0.000 0.994 41 G HN -0.024 nan 8.290 nan 0.000 0.493 42 V N -0.567 118.590 119.914 -1.261 0.000 3.673 42 V HA -0.208 3.912 4.120 -0.000 0.000 0.512 42 V C 0.193 176.148 176.094 -0.232 0.000 0.682 42 V CA 1.279 63.084 62.300 -0.826 0.000 2.054 42 V CB -1.043 30.402 31.823 -0.631 0.000 2.469 42 V HN 1.014 nan 8.190 nan 0.000 0.511 43 N N 1.497 120.173 118.700 -0.040 0.000 2.067 43 N HA 0.356 5.096 4.740 -0.000 0.000 0.227 43 N C 0.121 175.644 175.510 0.022 0.000 1.348 43 N CA -0.150 52.901 53.050 0.001 0.000 0.879 43 N CB 0.348 38.861 38.487 0.043 0.000 1.109 43 N HN 0.808 nan 8.380 nan 0.000 0.501 44 I N 1.703 122.298 120.570 0.041 0.000 2.790 44 I HA -0.243 3.927 4.170 -0.000 0.000 0.152 44 I C 0.108 176.238 176.117 0.022 0.000 0.895 44 I CA 0.265 61.590 61.300 0.041 0.000 2.734 44 I CB -0.687 37.330 38.000 0.029 0.000 0.603 44 I HN -0.169 nan 8.210 nan 0.000 0.353 45 V N 7.527 127.465 119.914 0.041 0.000 2.999 45 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 45 V C 1.117 177.181 176.094 -0.049 0.000 1.084 45 V CA 0.287 62.604 62.300 0.029 0.000 1.155 45 V CB 0.902 32.800 31.823 0.126 0.000 0.975 45 V HN 0.719 nan 8.190 nan 0.000 0.490 46 K N 2.201 122.500 120.400 -0.168 0.000 4.253 46 K HA 0.418 4.738 4.320 -0.000 0.000 0.209 46 K C 0.241 176.520 176.600 -0.535 0.000 1.106 46 K CA -0.415 55.715 56.287 -0.262 0.000 1.876 46 K CB 0.102 32.463 32.500 -0.232 0.000 2.732 46 K HN 0.635 nan 8.250 nan 0.000 0.648 47 K N -1.112 118.887 120.400 -0.668 0.000 2.504 47 K HA 0.266 4.586 4.320 -0.000 0.000 0.189 47 K C -0.203 176.051 176.600 -0.575 0.000 1.803 47 K CA 0.299 56.084 56.287 -0.837 0.000 1.040 47 K CB -0.136 32.173 32.500 -0.318 0.000 1.587 47 K HN 0.409 nan 8.250 nan 0.000 0.584 48 A N 1.805 124.394 122.820 -0.385 0.000 1.695 48 A HA -0.119 4.201 4.320 -0.000 0.000 0.243 48 A C 0.975 178.492 177.584 -0.113 0.000 1.154 48 A CA 1.044 52.961 52.037 -0.200 0.000 0.848 48 A CB -1.546 17.359 19.000 -0.159 0.000 1.076 48 A HN 0.171 nan 8.150 nan 0.000 0.313 49 V N 1.815 121.682 119.914 -0.077 0.000 3.592 49 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 49 V C 1.100 177.169 176.094 -0.042 0.000 1.228 49 V CA 1.046 63.338 62.300 -0.014 0.000 1.173 49 V CB -1.918 29.909 31.823 0.008 0.000 0.873 49 V HN 0.970 nan 8.190 nan 0.000 0.476 50 R N -2.013 118.446 120.500 -0.068 0.000 4.015 50 R HA -0.132 4.208 4.340 -0.000 0.000 0.436 50 R C 0.085 176.340 176.300 -0.074 0.000 0.243 50 R CA 0.385 56.433 56.100 -0.087 0.000 1.380 50 R CB -0.817 29.407 30.300 -0.127 0.000 1.148 50 R HN 0.060 nan 8.270 nan 0.000 0.490 51 V N 1.492 121.360 119.914 -0.078 0.000 3.513 51 V HA 0.041 4.161 4.120 -0.000 0.000 0.311 51 V C 0.189 176.248 176.094 -0.058 0.000 1.218 51 V CA 1.333 63.598 62.300 -0.059 0.000 1.266 51 V CB -1.216 30.576 31.823 -0.053 0.000 1.074 51 V HN 0.856 nan 8.190 nan 0.000 0.421 52 S N -2.066 113.595 115.700 -0.065 0.000 2.891 52 S HA -0.008 4.462 4.470 -0.000 0.000 0.278 52 S C -2.576 171.971 174.600 -0.089 0.000 0.609 52 S CA -1.188 56.977 58.200 -0.059 0.000 1.313 52 S CB -1.431 61.741 63.200 -0.048 0.000 0.984 52 S HN 0.205 nan 8.310 nan 0.000 0.570 53 P HA -0.071 nan 4.420 nan 0.000 0.100 53 P C 0.064 177.272 177.300 -0.154 0.000 0.856 53 P CA 0.760 63.800 63.100 -0.100 0.000 1.048 53 P CB -0.318 31.358 31.700 -0.041 0.000 1.594 54 K N 3.903 124.138 120.400 -0.275 0.000 2.436 54 K HA 0.002 4.322 4.320 -0.000 0.000 0.282 54 K C 0.020 176.272 176.600 -0.581 0.000 1.044 54 K CA -0.155 55.915 56.287 -0.362 0.000 1.028 54 K CB -0.213 32.012 32.500 -0.457 0.000 0.919 54 K HN 0.309 nan 8.250 nan 0.000 0.474 55 Y N -0.022 120.284 120.300 0.010 0.000 2.508 55 Y HA -0.374 4.176 4.550 -0.000 0.000 0.043 55 Y C -2.217 173.692 175.900 0.015 0.000 1.703 55 Y CA -0.495 57.611 58.100 0.011 0.000 1.418 55 Y CB -1.967 36.499 38.460 0.010 0.000 2.063 55 Y HN 0.765 nan 8.280 nan 0.000 0.254 56 P HA -0.344 nan 4.420 nan 0.000 0.292 56 P C 0.797 178.136 177.300 0.064 0.000 1.776 56 P CA 2.339 65.513 63.100 0.123 0.000 1.627 56 P CB -0.041 31.757 31.700 0.162 0.000 0.457 57 Q N -1.244 118.595 119.800 0.065 0.000 2.790 57 Q HA 0.357 4.697 4.340 -0.000 0.000 0.390 57 Q C 1.628 177.637 176.000 0.014 0.000 1.110 57 Q CA 1.045 56.875 55.803 0.044 0.000 0.493 57 Q CB -0.504 28.277 28.738 0.072 0.000 4.965 57 Q HN 0.626 nan 8.270 nan 0.000 0.328 58 G N -1.526 107.304 108.800 0.051 0.000 2.917 58 G HA2 0.431 4.391 3.960 -0.000 0.000 0.202 58 G HA3 0.431 4.391 3.960 -0.000 0.000 0.202 58 G C -0.235 174.705 174.900 0.066 0.000 1.302 58 G CA 0.396 45.508 45.100 0.019 0.000 0.685 58 G HN 0.762 nan 8.290 nan 0.000 0.914 59 G N -1.033 107.854 108.800 0.144 0.000 2.653 59 G HA2 0.262 4.222 3.960 -0.000 0.000 0.656 59 G HA3 0.262 4.222 3.960 -0.000 0.000 0.656 59 G C -0.475 174.551 174.900 0.210 0.000 1.419 59 G CA -0.323 44.888 45.100 0.184 0.000 0.862 59 G HN 0.358 nan 8.290 nan 0.000 0.639 60 F N 1.628 121.584 119.950 0.011 0.000 2.680 60 F HA 0.265 4.792 4.527 -0.000 0.000 0.290 60 F C 2.642 178.449 175.800 0.012 0.000 1.114 60 F CA -0.103 57.903 58.000 0.010 0.000 1.333 60 F CB 0.012 39.018 39.000 0.010 0.000 1.091 60 F HN 0.438 nan 8.300 nan 0.000 0.606 61 I N 0.303 120.989 120.570 0.193 0.000 2.147 61 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 61 I C 0.866 177.028 176.117 0.075 0.000 1.059 61 I CA 1.424 62.791 61.300 0.113 0.000 1.320 61 I CB -1.402 36.646 38.000 0.081 0.000 1.021 61 I HN 0.175 nan 8.210 nan 0.000 0.415 62 E N -0.412 119.816 120.200 0.047 0.000 9.227 62 E HA -0.203 4.147 4.350 -0.000 0.000 0.395 62 E C 0.171 176.778 176.600 0.011 0.000 1.429 62 E CA 0.904 57.310 56.400 0.010 0.000 2.482 62 E CB -0.350 29.345 29.700 -0.008 0.000 1.056 62 E HN 0.458 nan 8.360 nan 0.000 0.417 63 K N 0.222 120.619 120.400 -0.005 0.000 2.149 63 K HA 0.525 4.845 4.320 -0.000 0.000 0.241 63 K C -0.759 175.825 176.600 -0.025 0.000 1.083 63 K CA -1.031 55.250 56.287 -0.009 0.000 0.885 63 K CB 0.552 33.045 32.500 -0.012 0.000 1.374 63 K HN 0.300 nan 8.250 nan 0.000 0.511 64 E N 0.838 121.016 120.200 -0.037 0.000 2.413 64 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 64 E C -0.889 175.667 176.600 -0.074 0.000 1.015 64 E CA 0.111 56.471 56.400 -0.068 0.000 0.916 64 E CB 0.649 30.308 29.700 -0.068 0.000 0.947 64 E HN 0.506 nan 8.360 nan 0.000 0.440 65 A N 5.187 127.943 122.820 -0.106 0.000 2.280 65 A HA 0.435 4.755 4.320 -0.000 0.000 0.320 65 A C -1.680 175.850 177.584 -0.089 0.000 1.366 65 A CA -1.464 50.521 52.037 -0.087 0.000 0.938 65 A CB 0.284 19.233 19.000 -0.085 0.000 1.157 65 A HN 0.447 nan 8.150 nan 0.000 0.536 66 P HA -0.291 nan 4.420 nan 0.000 0.228 66 P C 0.351 177.617 177.300 -0.058 0.000 0.868 66 P CA 2.353 65.421 63.100 -0.054 0.000 1.096 66 P CB -0.362 31.315 31.700 -0.037 0.000 0.677 67 L N -4.007 117.192 121.223 -0.040 0.000 2.041 67 L HA -0.164 4.176 4.340 -0.000 0.000 0.469 67 L C -0.189 176.703 176.870 0.036 0.000 1.003 67 L CA 0.339 55.171 54.840 -0.014 0.000 1.241 67 L CB -1.612 40.410 42.059 -0.063 0.000 1.215 67 L HN 0.401 nan 8.230 nan 0.000 0.624 68 H N 5.167 124.233 119.070 -0.007 0.000 3.140 68 H HA 0.196 4.752 4.556 -0.000 0.000 0.316 68 H C 1.354 176.660 175.328 -0.035 0.000 0.986 68 H CA 1.075 57.139 56.048 0.027 0.000 1.397 68 H CB 1.047 30.853 29.762 0.073 0.000 1.377 68 H HN 0.849 nan 8.280 nan 0.000 0.585 69 A N 3.820 126.681 122.820 0.069 0.000 2.131 69 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 69 A C 2.454 180.086 177.584 0.081 0.000 1.158 69 A CA 1.586 53.526 52.037 -0.161 0.000 0.665 69 A CB -0.299 18.174 19.000 -0.879 0.000 0.795 69 A HN 0.658 nan 8.150 nan 0.000 0.460 70 S N -0.960 115.038 115.700 0.497 0.000 2.562 70 S HA 0.003 4.473 4.470 -0.000 0.000 0.221 70 S C 1.521 176.127 174.600 0.010 0.000 0.975 70 S CA 0.531 58.828 58.200 0.161 0.000 0.918 70 S CB -0.197 62.979 63.200 -0.040 0.000 0.772 70 S HN 0.487 nan 8.310 nan 0.000 0.531 71 K N 1.424 121.840 120.400 0.028 0.000 2.418 71 K HA 0.154 4.474 4.320 -0.000 0.000 0.195 71 K C 0.820 177.421 176.600 0.002 0.000 1.035 71 K CA 0.276 56.564 56.287 0.001 0.000 1.003 71 K CB -0.014 32.501 32.500 0.024 0.000 0.793 71 K HN 0.499 nan 8.250 nan 0.000 0.494 72 V N -1.316 118.592 119.914 -0.010 0.000 3.096 72 V HA 0.589 4.709 4.120 -0.000 0.000 0.319 72 V C -0.332 175.746 176.094 -0.027 0.000 1.103 72 V CA -1.255 61.030 62.300 -0.024 0.000 1.016 72 V CB 1.969 33.763 31.823 -0.048 0.000 1.090 72 V HN -0.018 nan 8.190 nan 0.000 0.449 73 R N 1.416 121.901 120.500 -0.025 0.000 2.651 73 R HA 0.538 4.878 4.340 -0.000 0.000 0.278 73 R C -2.892 173.393 176.300 -0.025 0.000 1.010 73 R CA -1.817 54.270 56.100 -0.022 0.000 0.896 73 R CB 2.752 33.047 30.300 -0.009 0.000 1.211 73 R HN 0.613 nan 8.270 nan 0.000 0.456 74 P HA 0.097 nan 4.420 nan 0.000 0.272 74 P C -0.527 176.765 177.300 -0.015 0.000 1.248 74 P CA 0.109 63.194 63.100 -0.024 0.000 0.799 74 P CB 1.188 32.877 31.700 -0.019 0.000 0.997 75 I N -1.503 119.060 120.570 -0.012 0.000 2.741 75 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 75 I C -2.016 174.097 176.117 -0.006 0.000 1.482 75 I CA -0.343 60.952 61.300 -0.007 0.000 1.050 75 I CB 1.203 39.199 38.000 -0.007 0.000 1.388 75 I HN 0.479 nan 8.210 nan 0.000 0.428 76 C N 7.326 126.624 119.300 -0.003 0.000 3.181 76 C HA 0.487 4.947 4.460 -0.000 0.000 0.362 76 C C -2.515 172.474 174.990 -0.002 0.000 1.125 76 C CA -0.334 58.683 59.018 -0.003 0.000 1.265 76 C CB 2.024 29.763 27.740 -0.003 0.000 1.632 76 C HN 0.773 nan 8.230 nan 0.000 0.525 77 P HA -0.112 nan 4.420 nan 0.000 0.015 77 P C 0.042 177.342 177.300 -0.001 0.000 0.556 77 P CA 2.204 65.303 63.100 -0.001 0.000 1.034 77 P CB -0.590 31.110 31.700 -0.001 0.000 1.906 78 A N -2.690 120.130 122.820 -0.001 0.000 3.666 78 A HA 0.103 4.423 4.320 -0.000 0.000 0.118 78 A C 0.546 178.130 177.584 -0.000 0.000 1.291 78 A CA 0.087 52.124 52.037 -0.000 0.000 1.202 78 A CB -1.075 17.925 19.000 -0.000 0.000 0.953 78 A HN 0.412 nan 8.150 nan 0.000 0.454 79 C N -1.253 118.047 119.300 0.000 0.000 2.033 79 C HA 0.722 5.182 4.460 -0.000 0.000 0.096 79 C C 2.476 177.465 174.990 -0.001 0.000 2.772 79 C CA 1.390 60.408 59.018 0.000 0.000 1.919 79 C CB 0.411 28.151 27.740 0.001 0.000 2.721 79 C HN 1.803 nan 8.230 nan 0.000 0.300 80 G N -0.760 108.040 108.800 -0.001 0.000 2.518 80 G HA2 0.185 4.145 3.960 -0.000 0.000 0.213 80 G HA3 0.185 4.145 3.960 -0.000 0.000 0.213 80 G C -0.097 174.803 174.900 -0.000 0.000 1.226 80 G CA 0.325 45.424 45.100 -0.002 0.000 0.822 80 G HN 0.923 nan 8.290 nan 0.000 0.546 81 K N 0.316 120.717 120.400 0.002 0.000 7.219 81 K HA -0.131 4.189 4.320 -0.000 0.000 0.683 81 K C -2.572 174.031 176.600 0.005 0.000 2.548 81 K CA -0.125 56.164 56.287 0.004 0.000 1.868 81 K CB -0.416 32.086 32.500 0.003 0.000 1.932 81 K HN 0.201 nan 8.250 nan 0.000 0.297 82 P HA -0.082 nan 4.420 nan 0.000 0.270 82 P C -0.074 177.233 177.300 0.011 0.000 1.221 82 P CA -0.035 63.072 63.100 0.011 0.000 0.788 82 P CB 0.421 32.130 31.700 0.015 0.000 0.904 83 T N -0.367 114.195 114.554 0.013 0.000 2.899 83 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 83 T C 0.192 174.902 174.700 0.017 0.000 1.004 83 T CA -0.659 61.449 62.100 0.013 0.000 1.043 83 T CB 1.169 70.045 68.868 0.014 0.000 1.013 83 T HN 0.225 nan 8.240 nan 0.000 0.518 84 R N 0.114 120.624 120.500 0.016 0.000 3.151 84 R HA 0.808 5.148 4.340 -0.000 0.000 0.231 84 R C -1.344 174.968 176.300 0.020 0.000 1.511 84 R CA -1.050 55.061 56.100 0.018 0.000 1.047 84 R CB 1.825 32.135 30.300 0.016 0.000 1.565 84 R HN 0.531 nan 8.270 nan 0.000 0.513 85 V N 1.219 121.146 119.914 0.022 0.000 2.612 85 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 85 V C -0.784 175.327 176.094 0.028 0.000 1.059 85 V CA -0.838 61.477 62.300 0.025 0.000 0.886 85 V CB 1.878 33.716 31.823 0.025 0.000 1.007 85 V HN 0.618 nan 8.190 nan 0.000 0.426 86 R N 3.444 123.963 120.500 0.031 0.000 2.514 86 R HA 0.474 4.814 4.340 -0.000 0.000 0.301 86 R C 1.239 177.570 176.300 0.052 0.000 0.962 86 R CA -0.600 55.524 56.100 0.040 0.000 0.882 86 R CB 1.849 32.169 30.300 0.033 0.000 1.143 86 R HN 0.831 nan 8.270 nan 0.000 0.452 87 K N 2.439 122.883 120.400 0.073 0.000 1.969 87 K HA -0.160 4.160 4.320 -0.000 0.000 0.216 87 K C 0.213 176.882 176.600 0.114 0.000 1.048 87 K CA 1.503 57.846 56.287 0.094 0.000 0.948 87 K CB -0.095 32.486 32.500 0.135 0.000 0.726 87 K HN 0.646 nan 8.250 nan 0.000 0.442 88 K N -3.076 117.418 120.400 0.157 0.000 3.612 88 K HA -0.152 4.168 4.320 -0.000 0.000 0.260 88 K C -0.353 176.413 176.600 0.277 0.000 1.072 88 K CA 0.980 57.355 56.287 0.146 0.000 1.056 88 K CB -1.449 31.106 32.500 0.091 0.000 1.294 88 K HN 0.373 nan 8.250 nan 0.000 0.532 89 F N -1.816 118.136 119.950 0.003 0.000 2.965 89 F HA -0.206 4.321 4.527 -0.000 0.000 0.287 89 F C 0.281 176.083 175.800 0.003 0.000 0.790 89 F CA 1.510 59.512 58.000 0.003 0.000 1.279 89 F CB -1.356 37.645 39.000 0.003 0.000 1.409 89 F HN 0.253 nan 8.300 nan 0.000 0.446 90 L N -4.508 116.782 121.223 0.111 0.000 5.620 90 L HA 0.446 4.786 4.340 -0.000 0.000 0.568 90 L C 0.006 176.901 176.870 0.041 0.000 0.669 90 L CA 0.291 55.166 54.840 0.058 0.000 2.361 90 L CB -0.425 41.678 42.059 0.075 0.000 1.820 90 L HN -0.001 nan 8.230 nan 0.000 0.571 91 E N 0.425 120.652 120.200 0.046 0.000 0.988 91 E HA 0.427 4.777 4.350 -0.000 0.000 0.135 91 E C -1.523 175.098 176.600 0.036 0.000 2.286 91 E CA -0.137 56.283 56.400 0.033 0.000 1.348 91 E CB 0.378 30.098 29.700 0.032 0.000 1.160 91 E HN 0.120 nan 8.360 nan 0.000 0.819 92 N N -0.203 118.517 118.700 0.033 0.000 2.718 92 N HA 0.487 5.227 4.740 -0.000 0.000 0.260 92 N C -1.525 174.002 175.510 0.028 0.000 1.089 92 N CA 0.338 53.407 53.050 0.032 0.000 1.021 92 N CB 1.659 40.162 38.487 0.026 0.000 1.618 92 N HN 0.518 nan 8.380 nan 0.000 0.554 93 G N 1.608 110.425 108.800 0.029 0.000 2.667 93 G HA2 0.524 4.484 3.960 -0.000 0.000 0.298 93 G HA3 0.524 4.484 3.960 -0.000 0.000 0.298 93 G C -1.258 173.655 174.900 0.022 0.000 1.377 93 G CA -0.877 44.237 45.100 0.023 0.000 0.964 93 G HN 0.605 nan 8.290 nan 0.000 0.493 94 K N 1.314 121.725 120.400 0.018 0.000 2.201 94 K HA 0.606 4.926 4.320 -0.000 0.000 0.278 94 K C -0.553 176.054 176.600 0.013 0.000 1.027 94 K CA -0.628 55.669 56.287 0.017 0.000 0.909 94 K CB 2.092 34.602 32.500 0.017 0.000 1.062 94 K HN 0.245 nan 8.250 nan 0.000 0.465 95 K N 3.239 123.646 120.400 0.012 0.000 2.259 95 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 95 K C 0.606 177.211 176.600 0.008 0.000 0.942 95 K CA -0.860 55.432 56.287 0.009 0.000 0.816 95 K CB 1.553 34.057 32.500 0.008 0.000 1.155 95 K HN 0.556 nan 8.250 nan 0.000 0.428 96 I N 0.767 121.341 120.570 0.005 0.000 3.019 96 I HA -0.138 4.032 4.170 -0.000 0.000 0.070 96 I C 0.733 176.854 176.117 0.006 0.000 1.200 96 I CA 0.468 61.771 61.300 0.005 0.000 1.235 96 I CB -0.169 37.833 38.000 0.003 0.000 1.178 96 I HN 0.430 nan 8.210 nan 0.000 0.546 97 R N 0.178 120.681 120.500 0.005 0.000 2.576 97 R HA 0.426 4.766 4.340 -0.000 0.000 0.283 97 R C -1.191 175.111 176.300 0.003 0.000 1.493 97 R CA -0.585 55.518 56.100 0.005 0.000 1.170 97 R CB 0.299 30.602 30.300 0.005 0.000 1.189 97 R HN 0.339 nan 8.270 nan 0.000 0.542 98 V N 3.472 123.388 119.914 0.003 0.000 6.413 98 V HA -0.340 3.780 4.120 -0.000 0.000 0.342 98 V C 0.107 176.202 176.094 0.000 0.000 0.454 98 V CA 1.187 63.487 62.300 0.001 0.000 0.688 98 V CB -2.871 28.953 31.823 0.001 0.000 0.279 98 V HN 0.892 nan 8.190 nan 0.000 1.086 99 C N -1.878 117.422 119.300 0.001 0.000 3.642 99 C HA 0.956 5.416 4.460 -0.000 0.000 0.309 99 C C 0.832 175.822 174.990 -0.000 0.000 5.392 99 C CA 0.625 59.642 59.018 -0.000 0.000 1.511 99 C CB 0.915 28.655 27.740 0.000 0.000 6.191 99 C HN 1.416 nan 8.230 nan 0.000 0.454 100 A N 0.032 122.852 122.820 0.000 0.000 4.431 100 A HA 0.662 4.982 4.320 -0.000 0.000 0.247 100 A C -0.959 176.627 177.584 0.002 0.000 0.974 100 A CA -0.061 51.977 52.037 0.001 0.000 0.633 100 A CB -0.621 18.379 19.000 -0.000 0.000 1.698 100 A HN 0.804 nan 8.150 nan 0.000 0.843 101 K N -0.977 119.424 120.400 0.002 0.000 2.548 101 K HA 0.095 4.415 4.320 -0.000 0.000 0.261 101 K C -0.083 176.518 176.600 0.002 0.000 1.031 101 K CA 1.388 57.677 56.287 0.003 0.000 1.090 101 K CB -0.994 31.507 32.500 0.001 0.000 0.758 101 K HN 1.873 nan 8.250 nan 0.000 0.454 102 C N 0.000 119.302 119.300 0.003 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568