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 2hgj_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRVKMHVKKG DTVLVASGKY KGRVGKVKEV LPKKYAVIVE GVNIVKKAVR DATA SEQUENCE VSPKYPQGGF IEKEAPLHAS KVRPIcPACG KPTRVRKKFL ENGKKIRVcA DATA SEQUENCE KCGGALDTEE 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 R N 0.049 120.520 120.500 -0.049 0.000 3.515 2 R HA 0.553 4.893 4.340 0.000 0.000 0.239 2 R C 0.243 176.526 176.300 -0.030 0.000 1.336 2 R CA -0.234 55.845 56.100 -0.035 0.000 0.959 2 R CB 0.738 31.018 30.300 -0.033 0.000 1.524 2 R HN 0.014 nan 8.270 nan 0.000 0.466 3 V N 1.418 121.318 119.914 -0.024 0.000 3.546 3 V HA 0.030 4.150 4.120 0.000 0.000 0.272 3 V C 0.084 176.166 176.094 -0.019 0.000 1.228 3 V CA 1.033 63.322 62.300 -0.018 0.000 1.184 3 V CB -1.014 30.801 31.823 -0.014 0.000 0.886 3 V HN 0.298 nan 8.190 nan 0.000 0.508 4 K N 0.440 120.822 120.400 -0.031 0.000 2.668 4 K HA 0.460 4.780 4.320 0.000 0.000 0.246 4 K C -0.197 176.359 176.600 -0.074 0.000 0.976 4 K CA -0.245 56.019 56.287 -0.038 0.000 0.902 4 K CB 1.044 33.523 32.500 -0.036 0.000 1.172 4 K HN -0.110 nan 8.250 nan 0.000 0.452 5 M N 1.461 121.030 119.600 -0.052 0.000 1.703 5 M HA 0.229 4.709 4.480 0.000 0.000 0.141 5 M C 0.740 176.966 176.300 -0.123 0.000 1.136 5 M CA 0.403 55.663 55.300 -0.066 0.000 0.771 5 M CB 0.001 32.617 32.600 0.027 0.000 0.942 5 M HN 0.691 nan 8.290 nan 0.000 0.416 6 H N -1.157 117.934 119.070 0.035 0.000 4.439 6 H HA 0.406 4.962 4.556 0.000 0.000 0.333 6 H C -0.694 174.634 175.328 -0.000 0.000 1.354 6 H CA -0.308 55.745 56.048 0.009 0.000 0.910 6 H CB -0.485 29.271 29.762 -0.011 0.000 1.131 6 H HN 0.308 nan 8.280 nan 0.000 0.641 7 V N 1.302 121.306 119.914 0.150 0.000 2.963 7 V HA 0.238 4.358 4.120 0.000 0.000 0.306 7 V C 0.671 176.797 176.094 0.053 0.000 1.077 7 V CA -0.435 61.897 62.300 0.052 0.000 1.124 7 V CB 0.461 32.281 31.823 -0.005 0.000 0.987 7 V HN 0.380 nan 8.190 nan 0.000 0.487 8 K N 2.075 122.499 120.400 0.040 0.000 2.660 8 K HA 0.418 4.738 4.320 0.000 0.000 0.262 8 K C 1.169 177.791 176.600 0.037 0.000 0.981 8 K CA -0.426 55.888 56.287 0.045 0.000 1.532 8 K CB -0.153 32.370 32.500 0.039 0.000 2.490 8 K HN 0.557 nan 8.250 nan 0.000 0.886 9 K N 1.358 121.780 120.400 0.036 0.000 2.585 9 K HA -0.005 4.315 4.320 0.000 0.000 0.194 9 K C 1.139 177.753 176.600 0.025 0.000 1.037 9 K CA 0.342 56.649 56.287 0.034 0.000 0.964 9 K CB -0.614 31.905 32.500 0.032 0.000 0.787 9 K HN 0.502 nan 8.250 nan 0.000 0.488 10 G N 1.016 109.827 108.800 0.019 0.000 2.518 10 G HA2 -0.032 3.928 3.960 0.000 0.000 0.284 10 G HA3 -0.032 3.928 3.960 0.000 0.000 0.284 10 G C -0.298 174.605 174.900 0.004 0.000 1.362 10 G CA -0.294 44.813 45.100 0.011 0.000 1.065 10 G HN 0.114 nan 8.290 nan 0.000 0.561 11 D N -1.460 118.939 120.400 -0.002 0.000 2.671 11 D HA 0.644 5.284 4.640 0.000 0.000 0.232 11 D C -0.285 176.004 176.300 -0.018 0.000 1.114 11 D CA -0.084 53.913 54.000 -0.006 0.000 0.858 11 D CB 2.313 43.114 40.800 0.002 0.000 1.544 11 D HN 0.417 nan 8.370 nan 0.000 0.471 12 T N -0.893 113.647 114.554 -0.023 0.000 2.676 12 T HA 0.262 4.612 4.350 0.000 0.000 0.299 12 T C -0.880 173.806 174.700 -0.023 0.000 1.657 12 T CA -0.551 61.531 62.100 -0.030 0.000 0.985 12 T CB 0.983 69.820 68.868 -0.052 0.000 1.926 12 T HN 0.285 nan 8.240 nan 0.000 0.456 13 V N 0.288 120.186 119.914 -0.027 0.000 3.234 13 V HA 0.876 4.996 4.120 0.000 0.000 0.317 13 V C -1.763 174.324 176.094 -0.011 0.000 1.147 13 V CA -0.942 61.355 62.300 -0.005 0.000 1.037 13 V CB 1.295 33.121 31.823 0.004 0.000 1.148 13 V HN 0.663 nan 8.190 nan 0.000 0.455 14 L N 2.888 124.135 121.223 0.041 0.000 2.322 14 L HA 0.626 4.966 4.340 0.000 0.000 0.281 14 L C 0.592 177.442 176.870 -0.033 0.000 1.014 14 L CA 0.040 54.906 54.840 0.042 0.000 0.815 14 L CB 0.981 43.137 42.059 0.161 0.000 1.247 14 L HN 0.528 nan 8.230 nan 0.000 0.421 15 V N 1.097 120.877 119.914 -0.224 0.000 6.227 15 V HA 0.402 4.522 4.120 0.000 0.000 0.208 15 V C 1.051 176.880 176.094 -0.443 0.000 1.547 15 V CA -0.079 61.964 62.300 -0.428 0.000 0.816 15 V CB -0.072 31.411 31.823 -0.567 0.000 1.454 15 V HN 0.883 nan 8.190 nan 0.000 0.355 16 A N 0.452 122.933 122.820 -0.565 0.000 2.573 16 A HA 0.442 4.762 4.320 0.000 0.000 0.250 16 A C 0.580 178.208 177.584 0.074 0.000 1.049 16 A CA 1.059 52.994 52.037 -0.170 0.000 0.767 16 A CB -0.791 18.253 19.000 0.073 0.000 0.965 16 A HN 1.290 nan 8.150 nan 0.000 0.514 17 S N 1.155 117.004 115.700 0.248 0.000 3.633 17 S HA 0.447 4.917 4.470 0.000 0.000 0.282 17 S C 0.736 175.469 174.600 0.222 0.000 1.182 17 S CA 0.214 58.558 58.200 0.240 0.000 1.591 17 S CB -0.022 63.301 63.200 0.206 0.000 1.567 17 S HN 1.720 nan 8.310 nan 0.000 0.329 18 G N 0.116 108.963 108.800 0.078 0.000 2.945 18 G HA2 0.490 4.450 3.960 0.000 0.000 0.225 18 G HA3 0.490 4.450 3.960 0.000 0.000 0.225 18 G C 0.608 175.326 174.900 -0.304 0.000 1.046 18 G CA 0.154 45.206 45.100 -0.081 0.000 0.842 18 G HN 0.494 nan 8.290 nan 0.000 0.543 19 K N -1.080 119.127 120.400 -0.321 0.000 2.485 19 K HA 0.343 4.663 4.320 0.000 0.000 0.200 19 K C 0.843 177.190 176.600 -0.421 0.000 1.344 19 K CA 0.228 56.286 56.287 -0.382 0.000 0.948 19 K CB 0.086 32.512 32.500 -0.123 0.000 1.454 19 K HN 0.277 nan 8.250 nan 0.000 0.502 20 Y N 0.680 120.966 120.300 -0.023 0.000 2.769 20 Y HA -0.486 4.064 4.550 0.000 0.000 0.487 20 Y C -0.067 175.815 175.900 -0.030 0.000 1.131 20 Y CA 1.304 59.381 58.100 -0.039 0.000 2.888 20 Y CB -1.653 36.783 38.460 -0.041 0.000 0.920 20 Y HN 0.042 nan 8.280 nan 0.000 0.553 21 K N 3.696 124.150 120.400 0.090 0.000 2.364 21 K HA 0.194 4.514 4.320 0.000 0.000 0.265 21 K C 0.418 177.036 176.600 0.031 0.000 1.189 21 K CA 0.747 57.056 56.287 0.036 0.000 1.224 21 K CB -0.142 32.350 32.500 -0.014 0.000 0.813 21 K HN 0.379 nan 8.250 nan 0.000 0.490 22 G N 3.469 112.287 108.800 0.030 0.000 2.503 22 G HA2 0.366 4.326 3.960 0.000 0.000 0.257 22 G HA3 0.366 4.326 3.960 0.000 0.000 0.257 22 G C -0.237 174.670 174.900 0.013 0.000 1.214 22 G CA -0.751 44.359 45.100 0.017 0.000 0.839 22 G HN 0.921 nan 8.290 nan 0.000 0.559 23 R N -1.320 119.188 120.500 0.014 0.000 3.574 23 R HA 0.280 4.620 4.340 0.000 0.000 0.259 23 R C -0.500 175.815 176.300 0.025 0.000 0.963 23 R CA -0.519 55.592 56.100 0.019 0.000 0.804 23 R CB -0.090 30.226 30.300 0.026 0.000 1.680 23 R HN 0.927 nan 8.270 nan 0.000 0.407 24 V N 0.261 120.198 119.914 0.039 0.000 2.655 24 V HA 0.162 4.282 4.120 0.000 0.000 0.273 24 V C 0.811 176.936 176.094 0.052 0.000 0.957 24 V CA 0.820 63.149 62.300 0.049 0.000 1.167 24 V CB -0.798 31.067 31.823 0.070 0.000 0.923 24 V HN 0.754 nan 8.190 nan 0.000 0.462 25 G N 3.874 112.694 108.800 0.034 0.000 3.213 25 G HA2 0.090 4.050 3.960 0.000 0.000 0.263 25 G HA3 0.090 4.050 3.960 0.000 0.000 0.263 25 G C 0.896 175.825 174.900 0.048 0.000 0.829 25 G CA 0.033 45.153 45.100 0.032 0.000 1.983 25 G HN 0.927 nan 8.290 nan 0.000 0.616 26 K N -0.061 120.373 120.400 0.057 0.000 2.137 26 K HA -0.190 4.130 4.320 0.000 0.000 0.216 26 K C 0.271 176.895 176.600 0.041 0.000 1.052 26 K CA 1.522 57.839 56.287 0.050 0.000 0.939 26 K CB -0.083 32.441 32.500 0.039 0.000 0.724 26 K HN 0.331 nan 8.250 nan 0.000 0.465 27 V N -0.047 119.899 119.914 0.053 0.000 3.062 27 V HA 0.140 4.260 4.120 0.000 0.000 0.261 27 V C -2.046 174.104 176.094 0.094 0.000 1.772 27 V CA -1.061 61.272 62.300 0.055 0.000 0.967 27 V CB 2.128 33.967 31.823 0.027 0.000 1.331 27 V HN 0.375 nan 8.190 nan 0.000 0.459 28 K N 2.897 123.354 120.400 0.095 0.000 2.501 28 K HA 0.596 4.916 4.320 0.000 0.000 0.252 28 K C -0.691 175.945 176.600 0.060 0.000 0.934 28 K CA -0.677 55.689 56.287 0.132 0.000 0.797 28 K CB 2.398 35.040 32.500 0.238 0.000 1.270 28 K HN 0.724 nan 8.250 nan 0.000 0.431 29 E N 1.338 121.543 120.200 0.009 0.000 2.390 29 E HA 0.065 4.415 4.350 0.000 0.000 0.261 29 E C 0.638 177.233 176.600 -0.009 0.000 1.076 29 E CA -0.297 56.091 56.400 -0.020 0.000 0.905 29 E CB 1.077 30.737 29.700 -0.066 0.000 0.984 29 E HN 0.379 nan 8.360 nan 0.000 0.427 30 V N 4.343 124.250 119.914 -0.012 0.000 2.453 30 V HA -0.174 3.946 4.120 0.000 0.000 0.247 30 V C 1.714 177.796 176.094 -0.019 0.000 1.048 30 V CA 1.368 63.663 62.300 -0.009 0.000 1.049 30 V CB -0.420 31.398 31.823 -0.008 0.000 0.672 30 V HN 0.636 nan 8.190 nan 0.000 0.457 31 L N 0.317 121.522 121.223 -0.031 0.000 2.597 31 L HA 0.291 4.631 4.340 0.000 0.000 0.188 31 L C -1.465 175.374 176.870 -0.052 0.000 1.333 31 L CA -0.184 54.635 54.840 -0.036 0.000 1.543 31 L CB -0.092 41.947 42.059 -0.033 0.000 1.504 31 L HN 0.168 nan 8.230 nan 0.000 0.813 32 P HA -0.046 nan 4.420 nan 0.000 0.260 32 P C -0.328 176.878 177.300 -0.157 0.000 1.207 32 P CA 0.463 63.502 63.100 -0.103 0.000 0.780 32 P CB 0.456 32.093 31.700 -0.106 0.000 0.789 33 K N 2.676 122.988 120.400 -0.147 0.000 2.318 33 K HA -0.189 4.131 4.320 0.000 0.000 0.204 33 K C 0.489 176.778 176.600 -0.518 0.000 1.044 33 K CA 1.043 57.247 56.287 -0.139 0.000 0.932 33 K CB -0.357 32.255 32.500 0.187 0.000 0.734 33 K HN 0.523 nan 8.250 nan 0.000 0.473 34 K N 1.079 121.065 120.400 -0.690 0.000 2.811 34 K HA -0.217 4.103 4.320 0.000 0.000 0.291 34 K C -0.876 175.417 176.600 -0.512 0.000 0.979 34 K CA 0.953 56.854 56.287 -0.643 0.000 1.044 34 K CB -0.779 31.553 32.500 -0.280 0.000 1.159 34 K HN 0.164 nan 8.250 nan 0.000 0.453 35 Y N -1.175 119.127 120.300 0.003 0.000 2.534 35 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 35 Y C -0.485 175.411 175.900 -0.007 0.000 1.031 35 Y CA -1.901 56.200 58.100 0.002 0.000 1.022 35 Y CB 1.196 39.669 38.460 0.021 0.000 1.292 35 Y HN 0.403 nan 8.280 nan 0.000 0.459 36 A N 1.243 124.168 122.820 0.175 0.000 2.305 36 A HA 0.640 4.960 4.320 0.000 0.000 0.322 36 A C -0.074 177.563 177.584 0.088 0.000 1.187 36 A CA -0.351 51.735 52.037 0.080 0.000 0.825 36 A CB 1.439 20.418 19.000 -0.035 0.000 1.164 36 A HN 1.094 nan 8.150 nan 0.000 0.498 37 V N 3.331 123.300 119.914 0.092 0.000 3.643 37 V HA 0.188 4.308 4.120 0.000 0.000 0.280 37 V C 0.585 176.767 176.094 0.146 0.000 1.351 37 V CA 0.355 62.712 62.300 0.095 0.000 1.073 37 V CB -1.042 30.829 31.823 0.082 0.000 0.863 37 V HN 0.875 nan 8.190 nan 0.000 0.436 38 I N 0.596 121.305 120.570 0.231 0.000 6.673 38 I HA -0.180 3.990 4.170 0.000 0.000 0.126 38 I C -0.772 175.521 176.117 0.294 0.000 1.823 38 I CA 0.427 62.053 61.300 0.544 0.000 2.064 38 I CB -1.307 36.967 38.000 0.457 0.000 3.515 38 I HN 0.206 nan 8.210 nan 0.000 0.178 39 V N 1.392 121.450 119.914 0.239 0.000 2.795 39 V HA 0.409 4.529 4.120 0.000 0.000 0.272 39 V C -0.063 176.100 176.094 0.116 0.000 1.130 39 V CA -0.251 62.125 62.300 0.128 0.000 0.931 39 V CB 1.580 33.448 31.823 0.074 0.000 1.062 39 V HN 0.535 nan 8.190 nan 0.000 0.476 40 E N 2.113 122.378 120.200 0.109 0.000 4.459 40 E HA 0.090 4.440 4.350 0.000 0.000 0.192 40 E C 0.081 176.740 176.600 0.098 0.000 1.233 40 E CA 0.905 57.355 56.400 0.083 0.000 1.053 40 E CB -1.067 28.667 29.700 0.056 0.000 1.053 40 E HN 1.289 nan 8.360 nan 0.000 0.399 41 G N 0.151 109.018 108.800 0.112 0.000 3.310 41 G HA2 0.862 4.822 3.960 0.000 0.000 0.174 41 G HA3 0.862 4.822 3.960 0.000 0.000 0.174 41 G C 0.187 175.133 174.900 0.077 0.000 1.097 41 G CA 0.307 45.468 45.100 0.101 0.000 0.795 41 G HN 1.113 nan 8.290 nan 0.000 0.670 42 V N -3.185 116.779 119.914 0.083 0.000 3.680 42 V HA 0.676 4.796 4.120 0.000 0.000 0.312 42 V C 0.262 176.397 176.094 0.069 0.000 1.541 42 V CA 0.338 62.675 62.300 0.061 0.000 0.938 42 V CB 1.211 33.060 31.823 0.043 0.000 1.087 42 V HN 0.680 nan 8.190 nan 0.000 0.480 43 N N -1.760 116.971 118.700 0.052 0.000 2.218 43 N HA 0.367 5.107 4.740 0.000 0.000 0.224 43 N C 0.813 176.349 175.510 0.044 0.000 1.248 43 N CA 0.695 53.777 53.050 0.053 0.000 0.875 43 N CB 0.638 39.149 38.487 0.041 0.000 1.165 43 N HN 0.798 nan 8.380 nan 0.000 0.485 44 I N -0.043 120.548 120.570 0.035 0.000 5.405 44 I HA -0.362 3.808 4.170 0.000 0.000 0.184 44 I C 0.398 176.530 176.117 0.025 0.000 1.786 44 I CA 0.581 61.898 61.300 0.027 0.000 1.490 44 I CB -2.093 35.922 38.000 0.025 0.000 3.212 44 I HN 0.124 nan 8.210 nan 0.000 0.244 45 V N -1.251 118.681 119.914 0.029 0.000 3.676 45 V HA -0.372 3.748 4.120 0.000 0.000 0.172 45 V C 1.245 177.354 176.094 0.026 0.000 0.558 45 V CA 2.012 64.329 62.300 0.029 0.000 1.026 45 V CB -2.300 29.538 31.823 0.026 0.000 1.133 45 V HN 0.575 nan 8.190 nan 0.000 0.994 46 K N 0.799 121.214 120.400 0.025 0.000 2.203 46 K HA -0.035 4.285 4.320 0.000 0.000 0.253 46 K C 1.245 177.852 176.600 0.011 0.000 1.030 46 K CA 1.050 57.348 56.287 0.018 0.000 0.797 46 K CB 0.068 32.580 32.500 0.020 0.000 1.038 46 K HN 0.781 nan 8.250 nan 0.000 0.538 47 K N -1.125 119.277 120.400 0.003 0.000 2.805 47 K HA -0.280 4.040 4.320 0.000 0.000 0.132 47 K C 0.612 177.198 176.600 -0.023 0.000 1.240 47 K CA 1.319 57.601 56.287 -0.010 0.000 0.915 47 K CB -0.384 32.109 32.500 -0.012 0.000 0.525 47 K HN 0.743 nan 8.250 nan 0.000 1.048 48 A N -0.898 121.896 122.820 -0.043 0.000 2.733 48 A HA 0.207 4.527 4.320 0.000 0.000 0.232 48 A C 0.482 178.003 177.584 -0.106 0.000 1.251 48 A CA 0.177 52.169 52.037 -0.075 0.000 1.015 48 A CB 0.027 18.992 19.000 -0.058 0.000 1.291 48 A HN 0.455 nan 8.150 nan 0.000 0.595 49 V N -1.772 118.097 119.914 -0.075 0.000 4.635 49 V HA 0.522 4.642 4.120 0.000 0.000 0.272 49 V C 1.181 177.232 176.094 -0.071 0.000 1.265 49 V CA 0.277 62.535 62.300 -0.069 0.000 0.747 49 V CB 0.404 32.204 31.823 -0.038 0.000 1.246 49 V HN 0.237 nan 8.190 nan 0.000 0.404 50 R N -1.999 118.478 120.500 -0.039 0.000 2.521 50 R HA 0.320 4.660 4.340 0.000 0.000 0.289 50 R C 1.540 177.839 176.300 -0.001 0.000 0.936 50 R CA 0.329 56.418 56.100 -0.017 0.000 1.089 50 R CB 0.684 30.976 30.300 -0.013 0.000 1.348 50 R HN 0.650 nan 8.270 nan 0.000 0.536 51 V N 0.671 120.581 119.914 -0.006 0.000 2.217 51 V HA -0.219 3.901 4.120 0.000 0.000 0.248 51 V C 1.255 177.355 176.094 0.010 0.000 1.050 51 V CA 1.946 64.246 62.300 0.001 0.000 1.007 51 V CB -0.374 31.448 31.823 -0.003 0.000 0.639 51 V HN 0.234 nan 8.190 nan 0.000 0.452 52 S N 0.945 116.652 115.700 0.011 0.000 2.592 52 S HA 0.224 4.694 4.470 0.000 0.000 0.271 52 S C -2.331 172.288 174.600 0.030 0.000 1.326 52 S CA -1.289 56.926 58.200 0.024 0.000 1.024 52 S CB 0.593 63.808 63.200 0.026 0.000 0.921 52 S HN 0.315 nan 8.310 nan 0.000 0.527 53 P HA -0.130 nan 4.420 nan 0.000 0.271 53 P C 0.376 177.721 177.300 0.075 0.000 1.164 53 P CA 0.217 63.359 63.100 0.069 0.000 0.758 53 P CB 0.369 32.123 31.700 0.089 0.000 0.769 54 K N 1.747 122.199 120.400 0.087 0.000 2.277 54 K HA -0.199 4.121 4.320 0.000 0.000 0.206 54 K C 0.202 176.760 176.600 -0.070 0.000 1.044 54 K CA 1.764 58.078 56.287 0.045 0.000 0.932 54 K CB -0.724 31.853 32.500 0.128 0.000 0.726 54 K HN 0.493 nan 8.250 nan 0.000 0.473 55 Y N 0.825 121.129 120.300 0.006 0.000 2.712 55 Y HA 0.280 4.830 4.550 0.000 0.000 0.328 55 Y C -2.288 173.617 175.900 0.007 0.000 0.995 55 Y CA -3.115 54.988 58.100 0.006 0.000 1.283 55 Y CB 1.121 39.584 38.460 0.005 0.000 1.092 55 Y HN 0.008 nan 8.280 nan 0.000 0.519 56 P HA 0.106 nan 4.420 nan 0.000 0.271 56 P C -0.934 176.394 177.300 0.047 0.000 1.226 56 P CA 0.028 63.151 63.100 0.039 0.000 0.765 56 P CB 1.161 32.861 31.700 0.000 0.000 0.835 57 Q N 1.767 121.597 119.800 0.049 0.000 2.443 57 Q HA 0.255 4.595 4.340 0.000 0.000 0.241 57 Q C 0.055 176.082 176.000 0.045 0.000 0.880 57 Q CA -0.596 55.234 55.803 0.045 0.000 0.974 57 Q CB 2.116 30.885 28.738 0.052 0.000 1.482 57 Q HN 0.631 nan 8.270 nan 0.000 0.448 58 G N 1.038 109.862 108.800 0.041 0.000 2.368 58 G HA2 0.194 4.154 3.960 0.000 0.000 0.233 58 G HA3 0.194 4.154 3.960 0.000 0.000 0.233 58 G C 0.765 175.703 174.900 0.064 0.000 1.267 58 G CA 0.584 45.712 45.100 0.047 0.000 0.873 58 G HN 0.622 nan 8.290 nan 0.000 0.539 59 G N 1.004 109.852 108.800 0.081 0.000 2.535 59 G HA2 0.171 4.131 3.960 0.000 0.000 0.210 59 G HA3 0.171 4.131 3.960 0.000 0.000 0.210 59 G C 0.417 175.421 174.900 0.173 0.000 1.593 59 G CA -0.685 44.478 45.100 0.105 0.000 0.948 59 G HN 0.608 nan 8.290 nan 0.000 0.476 60 F N 1.215 121.171 119.950 0.011 0.000 2.494 60 F HA 0.382 4.909 4.527 0.000 0.000 0.369 60 F C -0.672 175.136 175.800 0.012 0.000 1.098 60 F CA -1.062 56.945 58.000 0.011 0.000 1.154 60 F CB 0.410 39.417 39.000 0.012 0.000 1.103 60 F HN -0.119 nan 8.300 nan 0.000 0.549 61 I N 6.352 127.160 120.570 0.397 0.000 2.307 61 I HA 0.254 4.424 4.170 0.000 0.000 0.287 61 I C -0.620 175.564 176.117 0.113 0.000 1.054 61 I CA 0.069 61.457 61.300 0.146 0.000 1.218 61 I CB 0.850 38.917 38.000 0.113 0.000 1.398 61 I HN 0.427 nan 8.210 nan 0.000 0.475 62 E N 6.145 126.252 120.200 -0.155 0.000 2.558 62 E HA 0.276 4.626 4.350 0.000 0.000 0.345 62 E C -1.213 175.264 176.600 -0.206 0.000 0.928 62 E CA -0.526 55.773 56.400 -0.168 0.000 0.774 62 E CB 1.257 30.868 29.700 -0.148 0.000 1.462 62 E HN 0.366 nan 8.360 nan 0.000 0.387 63 K N 2.070 122.420 120.400 -0.082 0.000 2.640 63 K HA 0.332 4.652 4.320 0.000 0.000 0.245 63 K C -0.579 176.020 176.600 -0.001 0.000 0.962 63 K CA -0.880 55.371 56.287 -0.060 0.000 0.896 63 K CB 1.902 34.362 32.500 -0.067 0.000 1.147 63 K HN 0.026 nan 8.250 nan 0.000 0.445 64 E N 1.869 122.103 120.200 0.058 0.000 2.146 64 E HA 0.326 4.676 4.350 0.000 0.000 0.282 64 E C -0.035 176.663 176.600 0.163 0.000 0.989 64 E CA -0.143 56.345 56.400 0.146 0.000 0.799 64 E CB 1.597 31.428 29.700 0.218 0.000 1.088 64 E HN 0.695 nan 8.360 nan 0.000 0.397 65 A N 5.618 128.507 122.820 0.116 0.000 2.070 65 A HA 0.312 4.632 4.320 0.000 0.000 0.221 65 A C -1.590 176.131 177.584 0.229 0.000 1.603 65 A CA -0.045 52.017 52.037 0.042 0.000 0.639 65 A CB -1.342 17.660 19.000 0.003 0.000 1.235 65 A HN 0.581 nan 8.150 nan 0.000 0.518 66 P HA -0.086 nan 4.420 nan 0.000 0.271 66 P C -0.069 177.440 177.300 0.349 0.000 1.164 66 P CA 0.835 64.068 63.100 0.222 0.000 0.758 66 P CB 0.235 32.045 31.700 0.184 0.000 0.769 67 L N 2.295 123.688 121.223 0.283 0.000 2.769 67 L HA 0.147 4.487 4.340 0.000 0.000 0.240 67 L C 1.618 178.608 176.870 0.200 0.000 1.163 67 L CA 0.631 55.642 54.840 0.286 0.000 0.962 67 L CB -0.878 41.359 42.059 0.297 0.000 1.258 67 L HN 0.454 nan 8.230 nan 0.000 0.513 68 H N -0.210 118.904 119.070 0.073 0.000 2.561 68 H HA 0.162 4.718 4.556 0.000 0.000 0.278 68 H C 1.228 176.550 175.328 -0.010 0.000 1.014 68 H CA 0.105 56.170 56.048 0.029 0.000 1.211 68 H CB 0.312 30.096 29.762 0.037 0.000 1.365 68 H HN 0.504 nan 8.280 nan 0.000 0.594 69 A N 0.650 123.512 122.820 0.071 0.000 2.632 69 A HA -0.131 4.189 4.320 0.000 0.000 0.229 69 A C 1.084 178.619 177.584 -0.082 0.000 1.047 69 A CA 1.055 53.063 52.037 -0.048 0.000 0.754 69 A CB -0.037 18.867 19.000 -0.159 0.000 0.969 69 A HN 0.452 nan 8.150 nan 0.000 0.509 70 S N 1.436 117.080 115.700 -0.093 0.000 3.149 70 S HA 0.269 4.739 4.470 0.000 0.000 0.228 70 S C 0.273 174.808 174.600 -0.108 0.000 1.393 70 S CA -0.513 57.625 58.200 -0.104 0.000 1.224 70 S CB -1.057 62.087 63.200 -0.093 0.000 1.112 70 S HN 0.611 nan 8.310 nan 0.000 0.502 71 K N 1.165 121.476 120.400 -0.148 0.000 2.602 71 K HA -0.066 4.254 4.320 0.000 0.000 0.272 71 K C 0.567 177.105 176.600 -0.103 0.000 0.993 71 K CA 0.567 56.762 56.287 -0.152 0.000 1.067 71 K CB -0.291 32.053 32.500 -0.261 0.000 0.805 71 K HN 0.303 nan 8.250 nan 0.000 0.480 72 V N 1.379 121.249 119.914 -0.074 0.000 2.859 72 V HA -0.298 3.822 4.120 0.000 0.000 0.170 72 V C -0.378 175.692 176.094 -0.040 0.000 2.409 72 V CA 1.649 63.921 62.300 -0.046 0.000 2.031 72 V CB -0.064 31.740 31.823 -0.032 0.000 0.991 72 V HN 0.906 nan 8.190 nan 0.000 0.503 73 R N 2.704 123.188 120.500 -0.027 0.000 2.937 73 R HA 0.470 4.810 4.340 0.000 0.000 0.273 73 R C -2.708 173.583 176.300 -0.014 0.000 1.176 73 R CA -0.944 55.142 56.100 -0.022 0.000 1.132 73 R CB 0.727 31.012 30.300 -0.023 0.000 1.270 73 R HN 0.442 nan 8.270 nan 0.000 0.425 74 P HA 0.162 nan 4.420 nan 0.000 0.338 74 P C 0.014 177.310 177.300 -0.008 0.000 1.417 74 P CA -0.405 62.690 63.100 -0.008 0.000 0.868 74 P CB 0.514 32.209 31.700 -0.008 0.000 2.131 75 I N 0.197 120.763 120.570 -0.006 0.000 2.571 75 I HA 0.223 4.393 4.170 0.000 0.000 0.282 75 I C -0.734 175.378 176.117 -0.008 0.000 1.085 75 I CA -1.065 60.231 61.300 -0.006 0.000 1.677 75 I CB -1.894 36.103 38.000 -0.005 0.000 1.460 75 I HN 0.255 nan 8.210 nan 0.000 0.693 76 c N 7.822 126.415 118.600 -0.011 0.000 3.098 76 c HA 0.367 4.937 4.570 0.000 0.000 0.391 76 c C -2.081 171.998 174.090 -0.019 0.000 1.088 76 c CA -0.835 55.486 56.329 -0.014 0.000 1.294 76 c CB 0.513 43.015 42.510 -0.014 0.000 1.677 76 c HN 0.457 nan 8.230 nan 0.000 0.510 77 P HA 0.004 nan 4.420 nan 0.000 0.201 77 P C 0.678 177.956 177.300 -0.036 0.000 0.995 77 P CA 1.464 64.548 63.100 -0.026 0.000 0.866 77 P CB -0.081 31.605 31.700 -0.023 0.000 0.652 78 A N -0.014 122.780 122.820 -0.042 0.000 2.512 78 A HA 0.222 4.542 4.320 0.000 0.000 0.278 78 A C 1.039 178.594 177.584 -0.048 0.000 1.128 78 A CA 0.293 52.297 52.037 -0.054 0.000 0.818 78 A CB -1.791 17.173 19.000 -0.059 0.000 1.044 78 A HN 0.608 nan 8.150 nan 0.000 0.526 79 C N 0.476 119.743 119.300 -0.055 0.000 3.311 79 C HA 1.012 5.472 4.460 0.000 0.000 0.366 79 C C 0.216 175.169 174.990 -0.062 0.000 1.694 79 C CA -0.190 58.799 59.018 -0.048 0.000 1.244 79 C CB 1.317 29.034 27.740 -0.038 0.000 2.038 79 C HN 1.593 nan 8.230 nan 0.000 0.436 80 G N 1.090 109.863 108.800 -0.046 0.000 2.719 80 G HA2 0.540 4.500 3.960 0.000 0.000 0.284 80 G HA3 0.540 4.500 3.960 0.000 0.000 0.284 80 G C -1.095 173.793 174.900 -0.020 0.000 1.488 80 G CA -0.518 44.555 45.100 -0.044 0.000 1.139 80 G HN 0.915 nan 8.290 nan 0.000 0.552 81 K N 2.213 122.606 120.400 -0.012 0.000 2.285 81 K HA 0.178 4.498 4.320 0.000 0.000 0.255 81 K C -1.394 175.213 176.600 0.012 0.000 1.000 81 K CA -0.722 55.567 56.287 0.004 0.000 0.887 81 K CB 1.047 33.558 32.500 0.018 0.000 0.997 81 K HN 0.398 nan 8.250 nan 0.000 0.510 82 P HA 0.273 nan 4.420 nan 0.000 0.224 82 P C 0.109 177.416 177.300 0.012 0.000 1.161 82 P CA 0.367 63.473 63.100 0.010 0.000 0.760 82 P CB 0.949 32.652 31.700 0.005 0.000 1.353 83 T N -2.366 112.193 114.554 0.009 0.000 3.325 83 T HA 0.195 4.545 4.350 0.000 0.000 0.079 83 T C -0.548 174.154 174.700 0.005 0.000 0.561 83 T CA -0.335 61.770 62.100 0.008 0.000 0.570 83 T CB 0.108 68.979 68.868 0.005 0.000 1.087 83 T HN 0.483 nan 8.240 nan 0.000 0.209 84 R N 0.225 120.726 120.500 0.001 0.000 2.826 84 R HA 0.709 5.049 4.340 0.000 0.000 0.269 84 R C -1.789 174.509 176.300 -0.002 0.000 1.031 84 R CA -0.268 55.832 56.100 -0.000 0.000 0.900 84 R CB 0.417 30.715 30.300 -0.002 0.000 1.318 84 R HN 0.430 nan 8.270 nan 0.000 0.447 85 V N 1.195 121.107 119.914 -0.003 0.000 3.623 85 V HA 0.233 4.353 4.120 0.000 0.000 0.283 85 V C 1.304 177.395 176.094 -0.006 0.000 1.643 85 V CA 0.345 62.642 62.300 -0.004 0.000 1.121 85 V CB 0.030 31.853 31.823 -0.001 0.000 0.933 85 V HN 0.843 nan 8.190 nan 0.000 0.420 86 R N 0.635 121.132 120.500 -0.006 0.000 3.176 86 R HA -0.476 3.864 4.340 0.000 0.000 0.242 86 R C 1.527 177.829 176.300 0.003 0.000 0.813 86 R CA 2.350 58.446 56.100 -0.007 0.000 1.271 86 R CB -1.073 29.212 30.300 -0.024 0.000 0.686 86 R HN 0.345 nan 8.270 nan 0.000 0.571 87 K N -1.119 119.283 120.400 0.004 0.000 3.483 87 K HA -0.166 4.154 4.320 0.000 0.000 0.288 87 K C 0.108 176.730 176.600 0.037 0.000 0.894 87 K CA 2.390 58.687 56.287 0.018 0.000 1.245 87 K CB -0.685 31.826 32.500 0.018 0.000 1.368 87 K HN 0.456 nan 8.250 nan 0.000 0.477 88 K N -0.251 120.171 120.400 0.038 0.000 2.258 88 K HA 0.372 4.692 4.320 0.000 0.000 0.236 88 K C -0.807 175.846 176.600 0.088 0.000 1.008 88 K CA -0.711 55.623 56.287 0.079 0.000 0.869 88 K CB 0.679 33.222 32.500 0.072 0.000 1.171 88 K HN -0.086 nan 8.250 nan 0.000 0.447 89 F N 2.822 122.773 119.950 0.003 0.000 2.495 89 F HA 0.120 4.647 4.527 0.000 0.000 0.365 89 F C 0.206 176.008 175.800 0.003 0.000 1.090 89 F CA 0.365 58.367 58.000 0.002 0.000 1.235 89 F CB 0.026 39.028 39.000 0.002 0.000 1.119 89 F HN 0.517 nan 8.300 nan 0.000 0.562 90 L N 3.846 124.952 121.223 -0.194 0.000 3.823 90 L HA -0.263 4.077 4.340 0.000 0.000 0.525 90 L C -0.085 176.774 176.870 -0.019 0.000 1.247 90 L CA 0.677 55.468 54.840 -0.082 0.000 0.776 90 L CB -1.439 40.635 42.059 0.025 0.000 1.443 90 L HN 0.580 nan 8.230 nan 0.000 0.831 91 E N 0.144 120.318 120.200 -0.043 0.000 2.597 91 E HA 0.247 4.597 4.350 0.000 0.000 0.235 91 E C 1.343 177.932 176.600 -0.018 0.000 1.155 91 E CA -0.133 56.260 56.400 -0.013 0.000 1.199 91 E CB 0.157 29.853 29.700 -0.006 0.000 1.409 91 E HN 0.415 nan 8.360 nan 0.000 0.453 92 N N 1.955 120.647 118.700 -0.014 0.000 2.002 92 N HA -0.191 4.549 4.740 0.000 0.000 0.199 92 N C 1.019 176.526 175.510 -0.005 0.000 1.067 92 N CA 1.486 54.529 53.050 -0.011 0.000 0.870 92 N CB -0.699 37.785 38.487 -0.004 0.000 1.073 92 N HN 0.504 nan 8.380 nan 0.000 0.432 93 G N 1.826 110.628 108.800 0.002 0.000 2.393 93 G HA2 -0.308 3.652 3.960 0.000 0.000 0.299 93 G HA3 -0.308 3.652 3.960 0.000 0.000 0.299 93 G C -0.011 174.892 174.900 0.004 0.000 0.990 93 G CA 0.414 45.517 45.100 0.005 0.000 1.118 93 G HN 0.393 nan 8.290 nan 0.000 0.513 94 K N 0.135 120.538 120.400 0.005 0.000 3.000 94 K HA 0.076 4.396 4.320 0.000 0.000 0.265 94 K C 1.431 178.037 176.600 0.009 0.000 1.260 94 K CA -0.030 56.261 56.287 0.006 0.000 1.209 94 K CB 0.078 32.583 32.500 0.008 0.000 1.484 94 K HN 0.623 nan 8.250 nan 0.000 0.283 95 K N 0.914 121.319 120.400 0.008 0.000 2.274 95 K HA -0.005 4.315 4.320 0.000 0.000 0.255 95 K C -0.186 176.419 176.600 0.009 0.000 1.005 95 K CA 0.164 56.456 56.287 0.008 0.000 0.864 95 K CB 0.431 32.935 32.500 0.007 0.000 1.013 95 K HN 0.201 nan 8.250 nan 0.000 0.519 96 I N 3.132 123.707 120.570 0.008 0.000 2.306 96 I HA 0.295 4.465 4.170 0.000 0.000 0.288 96 I C -0.117 176.002 176.117 0.002 0.000 1.036 96 I CA -0.196 61.108 61.300 0.006 0.000 1.221 96 I CB 0.875 38.877 38.000 0.004 0.000 1.385 96 I HN 0.473 nan 8.210 nan 0.000 0.472 97 R N 4.518 125.018 120.500 0.002 0.000 2.604 97 R HA 0.874 5.214 4.340 0.000 0.000 0.270 97 R C -1.722 174.577 176.300 -0.002 0.000 1.052 97 R CA -0.976 55.124 56.100 -0.000 0.000 0.902 97 R CB 3.070 33.371 30.300 0.001 0.000 1.233 97 R HN 0.298 nan 8.270 nan 0.000 0.455 98 V N 1.311 121.223 119.914 -0.004 0.000 2.661 98 V HA 0.010 4.130 4.120 0.000 0.000 0.266 98 V C 0.166 176.256 176.094 -0.007 0.000 1.820 98 V CA -0.321 61.976 62.300 -0.005 0.000 0.838 98 V CB 0.829 32.648 31.823 -0.005 0.000 1.369 98 V HN 1.269 nan 8.190 nan 0.000 0.417 99 c N 1.752 120.348 118.600 -0.007 0.000 0.168 99 c HA 0.010 4.580 4.570 0.000 0.000 0.017 99 c C 1.654 175.740 174.090 -0.007 0.000 0.171 99 c CA 1.137 57.462 56.329 -0.008 0.000 0.499 99 c CB -1.871 40.632 42.510 -0.011 0.000 3.212 99 c HN 2.916 nan 8.230 nan 0.000 1.118 100 A N 2.042 124.857 122.820 -0.008 0.000 2.245 100 A HA 0.594 4.914 4.320 0.000 0.000 0.279 100 A C 0.210 177.791 177.584 -0.006 0.000 1.290 100 A CA 1.279 53.312 52.037 -0.006 0.000 0.819 100 A CB -0.184 18.811 19.000 -0.007 0.000 1.173 100 A HN 1.157 nan 8.150 nan 0.000 0.508 101 K N -2.736 117.662 120.400 -0.004 0.000 2.527 101 K HA 0.583 4.903 4.320 0.000 0.000 0.260 101 K C -1.723 174.876 176.600 -0.002 0.000 0.937 101 K CA -0.107 56.178 56.287 -0.003 0.000 0.826 101 K CB 2.166 34.666 32.500 -0.001 0.000 1.359 101 K HN 0.698 nan 8.250 nan 0.000 0.434 102 C N 1.311 120.610 119.300 -0.002 0.000 2.607 102 C HA 0.647 5.107 4.460 0.000 0.000 0.350 102 C C 1.004 175.996 174.990 0.002 0.000 1.101 102 C CA -0.317 58.700 59.018 -0.000 0.000 1.282 102 C CB 0.654 28.392 27.740 -0.003 0.000 1.825 102 C HN 1.027 nan 8.230 nan 0.000 0.460 103 G N 1.627 110.430 108.800 0.004 0.000 2.784 103 G HA2 0.455 4.415 3.960 0.000 0.000 0.208 103 G HA3 0.455 4.415 3.960 0.000 0.000 0.208 103 G C 1.222 176.127 174.900 0.008 0.000 1.120 103 G CA 0.826 45.930 45.100 0.007 0.000 0.774 103 G HN 1.853 nan 8.290 nan 0.000 0.528 104 G N 0.219 109.023 108.800 0.008 0.000 2.956 104 G HA2 0.186 4.146 3.960 0.000 0.000 0.210 104 G HA3 0.186 4.146 3.960 0.000 0.000 0.210 104 G C 0.800 175.706 174.900 0.009 0.000 1.316 104 G CA 1.095 46.200 45.100 0.009 0.000 0.819 104 G HN 2.031 nan 8.290 nan 0.000 0.544 105 A N -0.317 122.509 122.820 0.010 0.000 1.371 105 A HA -0.042 4.278 4.320 0.000 0.000 0.173 105 A C 1.210 178.800 177.584 0.010 0.000 1.184 105 A CA 1.231 53.274 52.037 0.010 0.000 0.625 105 A CB -1.182 17.823 19.000 0.009 0.000 1.069 105 A HN 1.694 nan 8.150 nan 0.000 0.142 106 L N 0.905 122.135 121.223 0.011 0.000 2.841 106 L HA -0.093 4.247 4.340 0.000 0.000 0.249 106 L C 0.723 177.600 176.870 0.011 0.000 1.177 106 L CA 0.921 55.767 54.840 0.011 0.000 0.864 106 L CB -0.690 41.377 42.059 0.012 0.000 1.026 106 L HN 0.662 nan 8.230 nan 0.000 0.457 107 D N -1.567 118.839 120.400 0.010 0.000 2.433 107 D HA 0.251 4.891 4.640 0.000 0.000 0.236 107 D C 0.858 177.163 176.300 0.008 0.000 1.026 107 D CA -0.083 53.922 54.000 0.009 0.000 0.884 107 D CB 2.110 42.915 40.800 0.008 0.000 1.384 107 D HN -0.127 nan 8.370 nan 0.000 0.477 108 T N 0.793 115.352 114.554 0.008 0.000 11.028 108 T HA -0.292 4.058 4.350 0.000 0.000 0.411 108 T C 0.101 174.806 174.700 0.008 0.000 1.501 108 T CA 1.856 63.960 62.100 0.007 0.000 2.469 108 T CB -0.606 68.266 68.868 0.006 0.000 2.866 108 T HN 0.581 nan 8.240 nan 0.000 1.020 109 E N -0.550 119.655 120.200 0.008 0.000 2.388 109 E HA 0.520 4.870 4.350 0.000 0.000 0.280 109 E C -0.564 176.042 176.600 0.010 0.000 1.019 109 E CA -0.649 55.757 56.400 0.009 0.000 0.806 109 E CB 1.681 31.386 29.700 0.008 0.000 1.246 109 E HN 0.306 nan 8.360 nan 0.000 0.443 110 E N 0.000 120.207 120.200 0.012 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.408 56.400 0.013 0.000 0.976 110 E CB 0.000 29.709 29.700 0.016 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440