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 1erw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WSGPSKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 V N 2.698 122.586 119.914 -0.043 0.000 2.421 2 V HA 0.189 4.310 4.120 0.002 0.000 0.271 2 V C 0.218 176.345 176.094 0.055 0.000 1.031 2 V CA 0.006 62.346 62.300 0.066 0.000 1.032 2 V CB 0.279 32.172 31.823 0.115 0.000 1.009 2 V HN 0.653 nan 8.190 nan 0.000 0.477 3 K N 4.423 124.878 120.400 0.091 0.000 2.316 3 K HA 0.281 4.603 4.320 0.002 0.000 0.289 3 K C -0.069 176.570 176.600 0.065 0.000 1.070 3 K CA -0.430 55.892 56.287 0.058 0.000 0.928 3 K CB 0.740 33.272 32.500 0.052 0.000 1.039 3 K HN 0.563 nan 8.250 nan 0.000 0.480 4 Q N 3.589 123.412 119.800 0.039 0.000 2.293 4 Q HA 0.113 4.454 4.340 0.002 0.000 0.263 4 Q C -0.676 175.337 176.000 0.022 0.000 1.002 4 Q CA 0.012 55.832 55.803 0.028 0.000 0.910 4 Q CB 0.458 29.206 28.738 0.016 0.000 1.185 4 Q HN 0.412 nan 8.270 nan 0.000 0.401 5 I N 4.489 125.068 120.570 0.014 0.000 2.321 5 I HA 0.186 4.358 4.170 0.002 0.000 0.291 5 I C 0.213 176.333 176.117 0.005 0.000 0.998 5 I CA -0.114 61.200 61.300 0.024 0.000 1.227 5 I CB 1.429 39.457 38.000 0.046 0.000 1.368 5 I HN 0.733 nan 8.210 nan 0.000 0.466 6 E N 4.023 124.232 120.200 0.015 0.000 2.734 6 E HA 0.187 4.538 4.350 0.002 0.000 0.211 6 E C -0.252 176.357 176.600 0.015 0.000 0.991 6 E CA -0.039 56.366 56.400 0.009 0.000 1.065 6 E CB 0.743 30.447 29.700 0.008 0.000 1.047 6 E HN 0.679 nan 8.360 nan 0.000 0.470 7 S N -1.644 114.073 115.700 0.028 0.000 2.595 7 S HA 0.291 4.762 4.470 0.002 0.000 0.270 7 S C 0.448 175.089 174.600 0.068 0.000 1.145 7 S CA -0.815 57.406 58.200 0.035 0.000 0.825 7 S CB 2.076 65.295 63.200 0.031 0.000 1.107 7 S HN -0.054 nan 8.310 nan 0.000 0.461 8 K N 0.425 120.866 120.400 0.067 0.000 2.097 8 K HA -0.068 4.253 4.320 0.002 0.000 0.206 8 K C 1.687 178.360 176.600 0.121 0.000 1.049 8 K CA 2.089 58.445 56.287 0.114 0.000 0.933 8 K CB -0.759 31.787 32.500 0.078 0.000 0.717 8 K HN 0.722 nan 8.250 nan 0.000 0.442 9 T N 0.690 115.285 114.554 0.067 0.000 2.684 9 T HA -0.169 4.183 4.350 0.002 0.000 0.267 9 T C 1.858 176.578 174.700 0.033 0.000 1.036 9 T CA 1.491 63.615 62.100 0.039 0.000 1.148 9 T CB -0.322 68.560 68.868 0.023 0.000 0.863 9 T HN 0.400 nan 8.240 nan 0.000 0.436 10 A N 0.879 123.729 122.820 0.049 0.000 1.902 10 A HA -0.010 4.311 4.320 0.002 0.000 0.217 10 A C 2.023 179.639 177.584 0.053 0.000 1.181 10 A CA 1.287 53.348 52.037 0.040 0.000 0.623 10 A CB -0.921 18.107 19.000 0.047 0.000 0.818 10 A HN 0.450 nan 8.150 nan 0.000 0.443 11 F N 0.785 120.700 119.950 -0.059 0.000 2.075 11 F HA -0.191 4.337 4.527 0.002 0.000 0.297 11 F C 2.510 178.243 175.800 -0.111 0.000 1.113 11 F CA 2.198 60.143 58.000 -0.092 0.000 1.218 11 F CB -0.662 38.288 39.000 -0.082 0.000 0.984 11 F HN 0.325 nan 8.300 nan 0.000 0.472 12 Q N -0.137 119.555 119.800 -0.181 0.000 2.096 12 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 12 Q C 2.169 178.044 176.000 -0.209 0.000 0.982 12 Q CA 1.756 57.417 55.803 -0.237 0.000 0.850 12 Q CB -0.339 28.353 28.738 -0.076 0.000 0.901 12 Q HN 0.439 nan 8.270 nan 0.000 0.422 13 E N 0.466 120.590 120.200 -0.126 0.000 2.077 13 E HA -0.187 4.164 4.350 0.002 0.000 0.193 13 E C 1.999 178.522 176.600 -0.129 0.000 0.989 13 E CA 1.210 57.550 56.400 -0.100 0.000 0.800 13 E CB -0.198 29.469 29.700 -0.055 0.000 0.746 13 E HN 0.364 nan 8.360 nan 0.000 0.452 14 A N 1.204 123.929 122.820 -0.158 0.000 1.933 14 A HA -0.124 4.197 4.320 0.002 0.000 0.218 14 A C 2.333 179.782 177.584 -0.225 0.000 1.175 14 A CA 0.987 52.927 52.037 -0.162 0.000 0.628 14 A CB -0.618 18.295 19.000 -0.145 0.000 0.814 14 A HN 0.167 nan 8.150 nan 0.000 0.444 15 L N -0.706 120.297 121.223 -0.366 0.000 2.217 15 L HA -0.119 4.222 4.340 0.002 0.000 0.211 15 L C 2.301 179.044 176.870 -0.211 0.000 1.107 15 L CA 1.336 55.956 54.840 -0.366 0.000 0.783 15 L CB -0.406 41.297 42.059 -0.594 0.000 0.919 15 L HN 0.491 nan 8.230 nan 0.000 0.442 16 D N 0.493 120.790 120.400 -0.172 0.000 2.120 16 D HA -0.105 4.536 4.640 0.002 0.000 0.202 16 D C 2.103 178.356 176.300 -0.078 0.000 0.972 16 D CA 1.191 55.128 54.000 -0.106 0.000 0.837 16 D CB 0.439 41.184 40.800 -0.091 0.000 0.989 16 D HN 0.220 nan 8.370 nan 0.000 0.469 17 A N 0.846 123.620 122.820 -0.078 0.000 2.070 17 A HA 0.020 4.341 4.320 0.002 0.000 0.220 17 A C 2.246 179.802 177.584 -0.047 0.000 1.159 17 A CA 1.674 53.678 52.037 -0.055 0.000 0.656 17 A CB -0.491 18.478 19.000 -0.051 0.000 0.800 17 A HN 0.315 nan 8.150 nan 0.000 0.453 18 A N -1.286 121.499 122.820 -0.059 0.000 2.067 18 A HA 0.345 4.666 4.320 0.002 0.000 0.219 18 A C 2.179 179.745 177.584 -0.029 0.000 1.158 18 A CA 1.583 53.593 52.037 -0.045 0.000 0.661 18 A CB -1.114 17.852 19.000 -0.057 0.000 0.801 18 A HN 1.861 nan 8.150 nan 0.000 0.452 19 G N -0.388 108.394 108.800 -0.029 0.000 2.620 19 G HA2 -0.467 3.494 3.960 0.002 0.000 0.315 19 G HA3 -0.467 3.494 3.960 0.002 0.000 0.315 19 G C 0.705 175.599 174.900 -0.009 0.000 1.179 19 G CA 1.020 46.109 45.100 -0.017 0.000 0.971 19 G HN 0.419 nan 8.290 nan 0.000 0.544 20 D N 1.332 121.730 120.400 -0.004 0.000 2.333 20 D HA 0.196 4.837 4.640 0.002 0.000 0.208 20 D C 1.207 177.509 176.300 0.004 0.000 0.984 20 D CA 0.549 54.550 54.000 0.003 0.000 0.873 20 D CB 0.067 40.869 40.800 0.004 0.000 0.935 20 D HN 0.483 nan 8.370 nan 0.000 0.521 21 K N 0.609 121.008 120.400 -0.001 0.000 2.382 21 K HA 0.099 4.420 4.320 0.002 0.000 0.275 21 K C -0.191 176.405 176.600 -0.006 0.000 1.009 21 K CA -0.665 55.618 56.287 -0.006 0.000 0.970 21 K CB 0.895 33.386 32.500 -0.014 0.000 0.934 21 K HN 0.005 nan 8.250 nan 0.000 0.479 22 L N 3.268 124.482 121.223 -0.014 0.000 2.525 22 L HA 0.005 4.346 4.340 0.002 0.000 0.278 22 L C -0.865 175.973 176.870 -0.054 0.000 1.218 22 L CA 0.431 55.267 54.840 -0.006 0.000 0.878 22 L CB 0.652 42.697 42.059 -0.023 0.000 1.127 22 L HN 0.295 nan 8.230 nan 0.000 0.492 23 V N 5.985 125.904 119.914 0.009 0.000 2.448 23 V HA 0.474 4.595 4.120 0.002 0.000 0.295 23 V C -0.351 175.740 176.094 -0.006 0.000 1.025 23 V CA -0.738 61.545 62.300 -0.027 0.000 0.859 23 V CB 1.725 33.572 31.823 0.039 0.000 0.988 23 V HN 0.535 nan 8.190 nan 0.000 0.431 24 V N 5.450 125.256 119.914 -0.181 0.000 2.417 24 V HA 0.543 4.664 4.120 0.002 0.000 0.291 24 V C -0.271 175.849 176.094 0.042 0.000 1.024 24 V CA -0.577 61.582 62.300 -0.236 0.000 0.861 24 V CB 1.918 33.558 31.823 -0.304 0.000 0.985 24 V HN 0.612 nan 8.190 nan 0.000 0.436 25 V N 3.297 123.225 119.914 0.023 0.000 2.448 25 V HA 0.415 4.537 4.120 0.002 0.000 0.295 25 V C -0.539 175.449 176.094 -0.176 0.000 1.025 25 V CA -0.569 61.722 62.300 -0.015 0.000 0.859 25 V CB 1.947 33.741 31.823 -0.049 0.000 0.988 25 V HN 0.896 nan 8.190 nan 0.000 0.431 26 D N 3.978 124.184 120.400 -0.323 0.000 2.359 26 D HA 0.316 4.957 4.640 0.002 0.000 0.230 26 D C -0.782 175.136 176.300 -0.637 0.000 1.118 26 D CA -0.314 53.307 54.000 -0.631 0.000 0.844 26 D CB 0.648 40.819 40.800 -1.047 0.000 1.059 26 D HN 0.257 nan 8.370 nan 0.000 0.493 27 F N 2.690 122.362 119.950 -0.464 0.000 2.413 27 F HA 0.229 4.757 4.527 0.002 0.000 0.359 27 F C 1.117 176.670 175.800 -0.411 0.000 1.122 27 F CA -0.220 57.562 58.000 -0.363 0.000 1.160 27 F CB 0.748 39.560 39.000 -0.314 0.000 1.146 27 F HN 0.160 nan 8.300 nan 0.000 0.514 28 S N 2.130 117.698 115.700 -0.220 0.000 2.671 28 S HA 0.986 5.457 4.470 0.002 0.000 0.299 28 S C -0.783 173.630 174.600 -0.312 0.000 1.116 28 S CA -0.904 57.122 58.200 -0.290 0.000 0.912 28 S CB 2.105 65.138 63.200 -0.278 0.000 1.130 28 S HN 0.760 nan 8.310 nan 0.000 0.501 29 A N 0.320 122.856 122.820 -0.475 0.000 2.539 29 A HA 0.703 5.025 4.320 0.002 0.000 0.296 29 A C 0.759 178.011 177.584 -0.554 0.000 1.073 29 A CA -0.260 51.402 52.037 -0.625 0.000 0.700 29 A CB 0.773 18.955 19.000 -1.365 0.000 1.296 29 A HN 1.194 nan 8.150 nan 0.000 0.405 30 T N -1.466 112.878 114.554 -0.351 0.000 2.915 30 T HA -0.116 4.235 4.350 0.002 0.000 0.269 30 T C 1.270 175.918 174.700 -0.086 0.000 1.071 30 T CA 1.670 63.683 62.100 -0.145 0.000 1.132 30 T CB -0.385 68.475 68.868 -0.012 0.000 0.878 30 T HN 0.938 nan 8.240 nan 0.000 0.479 31 W N 1.822 123.116 121.300 -0.011 0.000 3.180 31 W HA 0.508 5.169 4.660 0.001 0.000 0.254 31 W C 0.244 176.757 176.519 -0.011 0.000 1.318 31 W CA -0.430 56.910 57.345 -0.009 0.000 1.608 31 W CB -0.565 28.889 29.460 -0.011 0.000 1.124 31 W HN 0.225 nan 8.180 nan 0.000 0.694 32 S N 1.268 116.808 115.700 -0.266 0.000 2.429 32 S HA 0.505 4.976 4.470 0.002 0.000 0.302 32 S C 1.309 175.862 174.600 -0.079 0.000 1.115 32 S CA 0.138 58.238 58.200 -0.168 0.000 1.095 32 S CB 1.390 64.319 63.200 -0.451 0.000 0.987 32 S HN 0.171 nan 8.310 nan 0.000 0.474 33 G N 5.969 114.774 108.800 0.008 0.000 2.459 33 G HA2 -0.088 3.873 3.960 0.002 0.000 0.217 33 G HA3 -0.088 3.873 3.960 0.002 0.000 0.217 33 G C -1.050 173.845 174.900 -0.007 0.000 1.183 33 G CA 0.785 45.892 45.100 0.010 0.000 0.776 33 G HN 0.633 nan 8.290 nan 0.000 0.552 34 P HA -0.110 nan 4.420 nan 0.000 0.216 34 P C 2.308 179.594 177.300 -0.023 0.000 1.157 34 P CA 1.890 64.990 63.100 0.000 0.000 0.880 34 P CB -0.132 31.574 31.700 0.009 0.000 0.791 35 S N -0.841 114.801 115.700 -0.096 0.000 2.370 35 S HA -0.158 4.314 4.470 0.002 0.000 0.226 35 S C 1.826 176.376 174.600 -0.083 0.000 1.033 35 S CA 1.212 59.331 58.200 -0.135 0.000 1.011 35 S CB -0.631 62.420 63.200 -0.248 0.000 0.852 35 S HN 0.152 nan 8.310 nan 0.000 0.457 36 K N 0.850 121.210 120.400 -0.067 0.000 2.097 36 K HA 0.053 4.374 4.320 0.002 0.000 0.206 36 K C 2.080 178.676 176.600 -0.007 0.000 1.049 36 K CA 1.017 57.283 56.287 -0.035 0.000 0.933 36 K CB -0.453 32.034 32.500 -0.022 0.000 0.717 36 K HN 0.366 nan 8.250 nan 0.000 0.442 37 M N 0.159 119.764 119.600 0.007 0.000 2.086 37 M HA -0.112 4.369 4.480 0.002 0.000 0.261 37 M C 2.098 178.429 176.300 0.052 0.000 1.067 37 M CA 1.407 56.723 55.300 0.026 0.000 1.116 37 M CB -0.036 32.580 32.600 0.027 0.000 1.348 37 M HN 0.042 nan 8.290 nan 0.000 0.407 38 I N -0.362 120.256 120.570 0.080 0.000 3.419 38 I HA -0.186 3.985 4.170 0.002 0.000 0.286 38 I C 2.151 178.365 176.117 0.162 0.000 1.268 38 I CA 0.503 61.902 61.300 0.165 0.000 1.414 38 I CB -0.210 37.945 38.000 0.259 0.000 1.074 38 I HN 0.257 nan 8.210 nan 0.000 0.457 39 K N 1.725 122.140 120.400 0.025 0.000 2.057 39 K HA -0.146 4.175 4.320 0.002 0.000 0.207 39 K C -0.780 175.615 176.600 -0.341 0.000 1.049 39 K CA 1.600 57.805 56.287 -0.137 0.000 0.931 39 K CB -0.986 31.430 32.500 -0.142 0.000 0.714 39 K HN 0.234 nan 8.250 nan 0.000 0.440 40 P HA -0.138 nan 4.420 nan 0.000 0.216 40 P C 1.131 178.464 177.300 0.055 0.000 1.150 40 P CA 0.968 64.042 63.100 -0.044 0.000 0.837 40 P CB -0.126 31.605 31.700 0.053 0.000 0.786 41 F N -0.816 119.129 119.950 -0.007 0.000 2.186 41 F HA -0.126 4.403 4.527 0.003 0.000 0.299 41 F C 2.084 177.910 175.800 0.043 0.000 1.090 41 F CA 1.009 59.026 58.000 0.028 0.000 1.307 41 F CB -0.883 38.150 39.000 0.055 0.000 1.019 41 F HN -0.219 nan 8.300 nan 0.000 0.489 42 F N 0.831 120.723 119.950 -0.096 0.000 2.095 42 F HA -0.227 4.301 4.527 0.002 0.000 0.298 42 F C 2.584 178.249 175.800 -0.225 0.000 1.104 42 F CA 2.367 60.283 58.000 -0.141 0.000 1.232 42 F CB -0.996 38.015 39.000 0.019 0.000 0.987 42 F HN 0.125 nan 8.300 nan 0.000 0.475 43 H N -1.571 117.417 119.070 -0.135 0.000 2.389 43 H HA -0.107 4.450 4.556 0.003 0.000 0.299 43 H C 2.512 177.625 175.328 -0.359 0.000 1.081 43 H CA 1.069 56.969 56.048 -0.247 0.000 1.345 43 H CB -0.217 29.506 29.762 -0.066 0.000 1.393 43 H HN 0.333 nan 8.280 nan 0.000 0.520 44 S N 0.948 116.514 115.700 -0.224 0.000 2.423 44 S HA -0.088 4.384 4.470 0.002 0.000 0.231 44 S C 2.059 176.402 174.600 -0.427 0.000 1.014 44 S CA 0.526 58.564 58.200 -0.271 0.000 0.965 44 S CB -0.457 62.622 63.200 -0.200 0.000 0.785 44 S HN 0.312 nan 8.310 nan 0.000 0.495 45 L N 2.263 123.099 121.223 -0.645 0.000 2.093 45 L HA -0.073 4.268 4.340 0.002 0.000 0.208 45 L C 3.087 179.479 176.870 -0.796 0.000 1.085 45 L CA 1.426 55.909 54.840 -0.595 0.000 0.755 45 L CB -0.754 40.943 42.059 -0.603 0.000 0.904 45 L HN 0.606 nan 8.230 nan 0.000 0.435 46 S N -0.920 113.999 115.700 -1.301 0.000 2.447 46 S HA -0.159 4.312 4.470 0.002 0.000 0.233 46 S C 1.571 175.956 174.600 -0.358 0.000 1.006 46 S CA 0.933 58.472 58.200 -1.102 0.000 0.957 46 S CB -0.197 62.456 63.200 -0.911 0.000 0.773 46 S HN 0.502 nan 8.310 nan 0.000 0.507 47 E N 0.780 120.803 120.200 -0.295 0.000 2.385 47 E HA 0.113 4.464 4.350 0.002 0.000 0.194 47 E C 1.941 178.447 176.600 -0.156 0.000 1.013 47 E CA 0.311 56.609 56.400 -0.169 0.000 0.866 47 E CB 0.047 29.658 29.700 -0.148 0.000 0.832 47 E HN 0.631 nan 8.360 nan 0.000 0.500 48 K N 0.283 120.556 120.400 -0.211 0.000 2.067 48 K HA -0.013 4.309 4.320 0.002 0.000 0.203 48 K C -0.175 176.236 176.600 -0.315 0.000 1.048 48 K CA 0.668 56.779 56.287 -0.293 0.000 0.954 48 K CB 0.273 32.533 32.500 -0.400 0.000 0.737 48 K HN -0.002 nan 8.250 nan 0.000 0.444 49 Y N 1.149 121.452 120.300 0.005 0.000 2.595 49 Y HA 0.200 4.751 4.550 0.002 0.000 0.336 49 Y C 0.829 176.803 175.900 0.123 0.000 0.996 49 Y CA -0.537 57.621 58.100 0.098 0.000 1.260 49 Y CB 1.755 40.338 38.460 0.204 0.000 1.108 49 Y HN 0.027 nan 8.280 nan 0.000 0.509 50 S N 1.305 117.098 115.700 0.156 0.000 2.453 50 S HA -0.169 4.302 4.470 0.002 0.000 0.231 50 S C 1.374 176.046 174.600 0.120 0.000 1.005 50 S CA 1.160 59.428 58.200 0.114 0.000 0.949 50 S CB -0.333 62.895 63.200 0.048 0.000 0.774 50 S HN 0.884 nan 8.310 nan 0.000 0.510 51 N N 0.517 119.297 118.700 0.134 0.000 2.322 51 N HA 0.173 4.914 4.740 0.002 0.000 0.216 51 N C -0.454 175.094 175.510 0.064 0.000 1.144 51 N CA -0.154 52.950 53.050 0.089 0.000 0.830 51 N CB 0.372 38.907 38.487 0.081 0.000 1.034 51 N HN 0.014 nan 8.380 nan 0.000 0.484 52 V N 1.061 121.018 119.914 0.072 0.000 2.789 52 V HA 0.393 4.514 4.120 0.002 0.000 0.311 52 V C -0.567 175.443 176.094 -0.139 0.000 1.073 52 V CA -0.965 61.274 62.300 -0.101 0.000 0.921 52 V CB 2.095 33.782 31.823 -0.228 0.000 1.009 52 V HN 0.157 nan 8.190 nan 0.000 0.426 53 I N 3.545 123.982 120.570 -0.222 0.000 2.392 53 I HA 0.496 4.668 4.170 0.002 0.000 0.295 53 I C -0.805 175.143 176.117 -0.282 0.000 0.985 53 I CA -0.282 60.952 61.300 -0.109 0.000 1.221 53 I CB 1.380 39.347 38.000 -0.054 0.000 1.366 53 I HN 0.434 nan 8.210 nan 0.000 0.467 54 F N 6.240 126.177 119.950 -0.022 0.000 2.449 54 F HA 0.497 5.025 4.527 0.002 0.000 0.342 54 F C -0.259 175.603 175.800 0.103 0.000 1.127 54 F CA -0.704 57.287 58.000 -0.014 0.000 0.975 54 F CB 1.480 40.301 39.000 -0.299 0.000 1.146 54 F HN 0.091 nan 8.300 nan 0.000 0.444 55 L N 2.539 123.958 121.223 0.326 0.000 2.342 55 L HA 0.502 4.843 4.340 0.002 0.000 0.271 55 L C -0.411 176.589 176.870 0.218 0.000 1.008 55 L CA -1.156 53.814 54.840 0.217 0.000 0.818 55 L CB 1.944 44.076 42.059 0.121 0.000 1.296 55 L HN 0.561 nan 8.230 nan 0.000 0.427 56 E N 1.221 121.488 120.200 0.112 0.000 2.187 56 E HA 0.651 5.003 4.350 0.002 0.000 0.268 56 E C -1.779 174.741 176.600 -0.133 0.000 0.896 56 E CA -0.510 55.874 56.400 -0.026 0.000 0.766 56 E CB 1.822 31.567 29.700 0.077 0.000 1.142 56 E HN 0.356 nan 8.360 nan 0.000 0.408 57 V N 4.963 124.700 119.914 -0.294 0.000 2.409 57 V HA 0.137 4.258 4.120 0.002 0.000 0.290 57 V C -0.474 175.511 176.094 -0.181 0.000 1.017 57 V CA -0.901 61.229 62.300 -0.284 0.000 0.841 57 V CB 1.505 33.004 31.823 -0.541 0.000 1.003 57 V HN 0.735 nan 8.190 nan 0.000 0.426 58 D N 3.737 124.076 120.400 -0.101 0.000 2.343 58 D HA 0.082 4.723 4.640 0.002 0.000 0.255 58 D C 1.253 177.536 176.300 -0.028 0.000 1.187 58 D CA -0.131 53.823 54.000 -0.076 0.000 0.875 58 D CB 2.211 42.977 40.800 -0.057 0.000 1.136 58 D HN 0.448 nan 8.370 nan 0.000 0.469 59 V N 1.639 121.547 119.914 -0.010 0.000 2.867 59 V HA -0.129 3.993 4.120 0.002 0.000 0.260 59 V C 1.040 177.159 176.094 0.043 0.000 1.099 59 V CA 1.275 63.596 62.300 0.035 0.000 1.122 59 V CB -0.205 31.638 31.823 0.033 0.000 0.708 59 V HN 0.342 nan 8.190 nan 0.000 0.490 60 D N 0.303 120.731 120.400 0.046 0.000 2.271 60 D HA -0.025 4.617 4.640 0.002 0.000 0.206 60 D C 1.738 178.058 176.300 0.034 0.000 0.967 60 D CA 1.108 55.147 54.000 0.064 0.000 0.867 60 D CB -0.102 40.757 40.800 0.099 0.000 0.960 60 D HN 0.444 nan 8.370 nan 0.000 0.509 61 D N -0.203 120.206 120.400 0.016 0.000 2.123 61 D HA -0.052 4.589 4.640 0.002 0.000 0.200 61 D C 0.485 176.788 176.300 0.005 0.000 0.976 61 D CA 0.712 54.717 54.000 0.008 0.000 0.831 61 D CB 0.020 40.819 40.800 -0.002 0.000 0.974 61 D HN 0.129 nan 8.370 nan 0.000 0.469 62 C N 1.760 121.060 119.300 0.000 0.000 2.627 62 C HA 0.272 4.733 4.460 0.002 0.000 0.369 62 C C 1.630 176.620 174.990 -0.000 0.000 1.246 62 C CA -0.737 58.277 59.018 -0.007 0.000 1.663 62 C CB -0.734 26.988 27.740 -0.031 0.000 1.778 62 C HN 0.225 nan 8.230 nan 0.000 0.516 63 Q N 1.163 120.966 119.800 0.005 0.000 2.167 63 Q HA -0.166 4.176 4.340 0.002 0.000 0.202 63 Q C 1.827 177.821 176.000 -0.010 0.000 0.970 63 Q CA 1.710 57.514 55.803 0.003 0.000 0.855 63 Q CB 0.154 28.898 28.738 0.010 0.000 0.911 63 Q HN 0.801 nan 8.270 nan 0.000 0.438 64 D N -0.003 120.392 120.400 -0.008 0.000 2.144 64 D HA -0.125 4.516 4.640 0.002 0.000 0.200 64 D C 1.834 178.121 176.300 -0.021 0.000 0.978 64 D CA 0.912 54.906 54.000 -0.009 0.000 0.833 64 D CB -0.535 40.267 40.800 0.003 0.000 0.961 64 D HN 0.084 nan 8.370 nan 0.000 0.470 65 V N 1.517 121.409 119.914 -0.036 0.000 2.307 65 V HA -0.170 3.951 4.120 0.002 0.000 0.245 65 V C 2.907 178.953 176.094 -0.080 0.000 1.045 65 V CA 1.815 64.064 62.300 -0.084 0.000 1.024 65 V CB -1.027 30.685 31.823 -0.184 0.000 0.651 65 V HN 0.374 nan 8.190 nan 0.000 0.449 66 A N -0.518 122.266 122.820 -0.060 0.000 1.883 66 A HA -0.264 4.058 4.320 0.002 0.000 0.217 66 A C 2.576 180.045 177.584 -0.192 0.000 1.186 66 A CA 2.463 54.396 52.037 -0.174 0.000 0.624 66 A CB -0.836 18.115 19.000 -0.081 0.000 0.822 66 A HN 0.487 nan 8.150 nan 0.000 0.444 67 S N -0.982 114.658 115.700 -0.099 0.000 2.368 67 S HA -0.160 4.311 4.470 0.002 0.000 0.224 67 S C 1.975 176.536 174.600 -0.065 0.000 1.029 67 S CA 1.677 59.833 58.200 -0.074 0.000 0.988 67 S CB -0.326 62.850 63.200 -0.039 0.000 0.838 67 S HN 0.539 nan 8.310 nan 0.000 0.462 68 E N 0.359 120.533 120.200 -0.044 0.000 2.085 68 E HA -0.087 4.264 4.350 0.002 0.000 0.194 68 E C 1.945 178.540 176.600 -0.008 0.000 0.994 68 E CA 1.471 57.867 56.400 -0.008 0.000 0.801 68 E CB -0.368 29.349 29.700 0.028 0.000 0.743 68 E HN 0.590 nan 8.360 nan 0.000 0.453 69 C N 0.531 119.791 119.300 -0.067 0.000 2.576 69 C HA 0.120 4.581 4.460 0.002 0.000 0.267 69 C C 0.101 174.985 174.990 -0.175 0.000 1.364 69 C CA -0.135 58.834 59.018 -0.082 0.000 1.723 69 C CB -1.397 26.247 27.740 -0.160 0.000 1.778 69 C HN 0.458 nan 8.230 nan 0.000 0.572 70 E N -0.212 119.890 120.200 -0.164 0.000 2.297 70 E HA -0.172 4.179 4.350 0.002 0.000 0.228 70 E C -0.240 176.241 176.600 -0.197 0.000 1.213 70 E CA -0.126 56.189 56.400 -0.141 0.000 0.712 70 E CB -1.208 28.447 29.700 -0.075 0.000 1.202 70 E HN 0.467 nan 8.360 nan 0.000 0.376 71 V N 1.142 120.866 119.914 -0.316 0.000 2.572 71 V HA -0.036 4.086 4.120 0.002 0.000 0.291 71 V C 1.448 177.436 176.094 -0.177 0.000 1.039 71 V CA 0.584 62.674 62.300 -0.350 0.000 1.055 71 V CB 1.353 32.834 31.823 -0.569 0.000 0.969 71 V HN 0.254 nan 8.190 nan 0.000 0.482 72 K N 2.337 122.662 120.400 -0.125 0.000 2.325 72 K HA 0.251 4.572 4.320 0.002 0.000 0.203 72 K C 0.200 176.787 176.600 -0.021 0.000 1.128 72 K CA 0.487 56.740 56.287 -0.056 0.000 0.931 72 K CB 0.565 33.043 32.500 -0.037 0.000 1.125 72 K HN 0.621 nan 8.250 nan 0.000 0.487 73 C N 1.078 120.352 119.300 -0.042 0.000 2.719 73 C HA 0.613 5.074 4.460 0.002 0.000 0.327 73 C C -0.420 174.524 174.990 -0.077 0.000 1.238 73 C CA -0.825 58.183 59.018 -0.016 0.000 1.727 73 C CB 1.284 29.021 27.740 -0.005 0.000 2.256 73 C HN 0.299 nan 8.230 nan 0.000 0.489 74 M N 3.993 123.543 119.600 -0.082 0.000 2.181 74 M HA 0.477 4.958 4.480 0.002 0.000 0.323 74 M C -2.366 173.826 176.300 -0.180 0.000 1.004 74 M CA -2.339 52.838 55.300 -0.205 0.000 0.941 74 M CB 1.508 33.901 32.600 -0.345 0.000 1.579 74 M HN 0.463 nan 8.290 nan 0.000 0.427 75 P HA 0.322 nan 4.420 nan 0.000 0.276 75 P C -1.076 175.936 177.300 -0.480 0.000 1.244 75 P CA -0.315 62.529 63.100 -0.427 0.000 0.801 75 P CB 0.894 32.255 31.700 -0.566 0.000 1.006 76 T N 1.897 116.128 114.554 -0.538 0.000 2.829 76 T HA 0.531 4.883 4.350 0.002 0.000 0.280 76 T C -0.720 173.562 174.700 -0.696 0.000 0.999 76 T CA -0.039 61.785 62.100 -0.460 0.000 0.983 76 T CB 0.256 68.988 68.868 -0.227 0.000 0.968 76 T HN 0.117 nan 8.240 nan 0.000 0.446 77 F N 2.488 122.218 119.950 -0.366 0.000 2.411 77 F HA 0.462 4.990 4.527 0.001 0.000 0.352 77 F C 0.766 176.355 175.800 -0.352 0.000 1.123 77 F CA -0.869 56.857 58.000 -0.456 0.000 1.044 77 F CB 1.334 39.913 39.000 -0.701 0.000 1.135 77 F HN 0.314 nan 8.300 nan 0.000 0.461 78 Q N 2.789 122.532 119.800 -0.096 0.000 2.306 78 Q HA 0.613 4.955 4.340 0.002 0.000 0.265 78 Q C -1.498 174.316 176.000 -0.310 0.000 1.022 78 Q CA -0.875 54.892 55.803 -0.060 0.000 0.853 78 Q CB 2.565 31.388 28.738 0.141 0.000 1.327 78 Q HN 0.475 nan 8.270 nan 0.000 0.449 79 F N 1.252 121.093 119.950 -0.182 0.000 2.520 79 F HA 0.559 5.087 4.527 0.002 0.000 0.322 79 F C -0.705 174.896 175.800 -0.332 0.000 1.103 79 F CA -0.592 57.347 58.000 -0.102 0.000 0.926 79 F CB 1.129 40.103 39.000 -0.044 0.000 1.154 79 F HN 0.381 nan 8.300 nan 0.000 0.453 80 F N 1.609 121.656 119.950 0.161 0.000 2.565 80 F HA 0.571 5.099 4.527 0.002 0.000 0.313 80 F C -0.430 175.402 175.800 0.053 0.000 1.091 80 F CA -0.995 57.060 58.000 0.092 0.000 0.915 80 F CB 2.430 41.454 39.000 0.040 0.000 1.208 80 F HN 0.215 nan 8.300 nan 0.000 0.453 81 K N 2.495 123.019 120.400 0.206 0.000 2.578 81 K HA 0.351 4.673 4.320 0.002 0.000 0.250 81 K C -1.058 175.602 176.600 0.101 0.000 0.955 81 K CA -0.813 55.544 56.287 0.116 0.000 0.825 81 K CB 1.142 33.686 32.500 0.073 0.000 1.151 81 K HN 0.596 nan 8.250 nan 0.000 0.432 82 K N 2.100 122.543 120.400 0.071 0.000 3.689 82 K HA -0.264 4.058 4.320 0.002 0.000 0.276 82 K C 0.563 177.197 176.600 0.056 0.000 0.932 82 K CA 0.689 57.000 56.287 0.040 0.000 0.758 82 K CB -1.597 30.920 32.500 0.029 0.000 1.500 82 K HN 1.171 nan 8.250 nan 0.000 0.448 83 G N -0.563 108.275 108.800 0.063 0.000 2.189 83 G HA2 -0.354 3.607 3.960 0.002 0.000 0.267 83 G HA3 -0.354 3.607 3.960 0.002 0.000 0.267 83 G C -0.035 174.991 174.900 0.210 0.000 0.975 83 G CA 0.639 45.777 45.100 0.062 0.000 0.644 83 G HN 0.417 nan 8.290 nan 0.000 0.537 84 Q N 0.009 119.949 119.800 0.233 0.000 2.256 84 Q HA 0.408 4.750 4.340 0.002 0.000 0.257 84 Q C 0.023 176.153 176.000 0.217 0.000 0.936 84 Q CA -0.601 55.328 55.803 0.210 0.000 0.903 84 Q CB 1.698 30.500 28.738 0.106 0.000 1.263 84 Q HN 0.413 nan 8.270 nan 0.000 0.440 85 K N 1.743 122.189 120.400 0.078 0.000 2.316 85 K HA 0.155 4.477 4.320 0.002 0.000 0.289 85 K C 0.641 177.164 176.600 -0.128 0.000 1.070 85 K CA -0.032 56.065 56.287 -0.316 0.000 0.928 85 K CB 0.367 32.658 32.500 -0.347 0.000 1.039 85 K HN 0.467 nan 8.250 nan 0.000 0.480 86 V N 0.706 120.549 119.914 -0.118 0.000 3.528 86 V HA 0.489 4.610 4.120 0.002 0.000 0.294 86 V C 0.366 176.446 176.094 -0.023 0.000 1.404 86 V CA 0.272 62.551 62.300 -0.036 0.000 1.065 86 V CB 0.198 32.018 31.823 -0.005 0.000 0.904 86 V HN 0.739 nan 8.190 nan 0.000 0.435 87 G N -0.263 108.546 108.800 0.015 0.000 2.489 87 G HA2 0.584 4.545 3.960 0.002 0.000 0.291 87 G HA3 0.584 4.545 3.960 0.002 0.000 0.291 87 G C -1.861 173.201 174.900 0.270 0.000 1.487 87 G CA -0.137 45.010 45.100 0.078 0.000 0.795 87 G HN 0.396 nan 8.290 nan 0.000 0.513 88 E N -0.871 119.508 120.200 0.299 0.000 2.431 88 E HA 0.578 4.929 4.350 0.002 0.000 0.287 88 E C -1.810 175.014 176.600 0.374 0.000 1.032 88 E CA -0.897 55.683 56.400 0.299 0.000 0.839 88 E CB 1.877 31.649 29.700 0.120 0.000 1.218 88 E HN 1.082 nan 8.360 nan 0.000 0.424 89 F N 0.385 120.509 119.950 0.288 0.000 2.713 89 F HA 0.734 5.262 4.527 0.002 0.000 0.311 89 F C -1.193 174.738 175.800 0.218 0.000 1.141 89 F CA -0.784 57.346 58.000 0.216 0.000 0.939 89 F CB 1.112 40.241 39.000 0.216 0.000 1.325 89 F HN 0.294 nan 8.300 nan 0.000 0.453 90 S N 0.297 116.163 115.700 0.278 0.000 2.664 90 S HA 0.988 5.459 4.470 0.002 0.000 0.304 90 S C -0.155 174.638 174.600 0.322 0.000 1.099 90 S CA -0.523 57.762 58.200 0.141 0.000 1.003 90 S CB 1.169 64.401 63.200 0.054 0.000 1.092 90 S HN 2.466 nan 8.310 nan 0.000 0.525 91 G N -0.415 108.509 108.800 0.207 0.000 2.629 91 G HA2 0.417 4.378 3.960 0.002 0.000 0.686 91 G HA3 0.417 4.378 3.960 0.002 0.000 0.686 91 G C -0.110 175.014 174.900 0.374 0.000 1.232 91 G CA -0.533 44.713 45.100 0.243 0.000 0.803 91 G HN 1.756 nan 8.290 nan 0.000 0.638 92 A N 0.874 123.849 122.820 0.258 0.000 3.197 92 A HA 0.495 4.817 4.320 0.002 0.000 0.263 92 A C 0.716 178.427 177.584 0.212 0.000 1.524 92 A CA 0.102 52.305 52.037 0.277 0.000 1.176 92 A CB -0.365 18.729 19.000 0.157 0.000 1.096 92 A HN 0.847 nan 8.150 nan 0.000 0.655 93 N N 1.005 119.870 118.700 0.276 0.000 2.469 93 N HA 0.138 4.879 4.740 0.002 0.000 0.239 93 N C 0.760 176.320 175.510 0.084 0.000 1.053 93 N CA -0.047 53.074 53.050 0.118 0.000 0.937 93 N CB 0.697 39.218 38.487 0.057 0.000 1.163 93 N HN 0.442 nan 8.380 nan 0.000 0.509 94 K N 2.214 122.575 120.400 -0.064 0.000 2.097 94 K HA -0.137 4.184 4.320 0.002 0.000 0.206 94 K C 1.091 177.658 176.600 -0.055 0.000 1.049 94 K CA 1.333 57.477 56.287 -0.238 0.000 0.933 94 K CB 0.320 32.318 32.500 -0.836 0.000 0.717 94 K HN 0.545 nan 8.250 nan 0.000 0.442 95 E N 0.713 120.868 120.200 -0.075 0.000 2.107 95 E HA -0.132 4.220 4.350 0.002 0.000 0.191 95 E C 1.917 178.506 176.600 -0.018 0.000 0.982 95 E CA 0.893 57.281 56.400 -0.019 0.000 0.809 95 E CB 0.193 29.864 29.700 -0.049 0.000 0.756 95 E HN 0.142 nan 8.360 nan 0.000 0.459 96 K N 0.509 120.850 120.400 -0.098 0.000 2.155 96 K HA -0.132 4.190 4.320 0.002 0.000 0.203 96 K C 2.092 178.603 176.600 -0.148 0.000 1.052 96 K CA 0.523 56.663 56.287 -0.245 0.000 0.948 96 K CB 0.032 32.233 32.500 -0.497 0.000 0.728 96 K HN 0.054 nan 8.250 nan 0.000 0.448 97 L N 2.007 123.303 121.223 0.120 0.000 2.017 97 L HA -0.141 4.201 4.340 0.002 0.000 0.208 97 L C 2.133 179.170 176.870 0.278 0.000 1.073 97 L CA 1.953 57.023 54.840 0.384 0.000 0.745 97 L CB -0.556 41.670 42.059 0.279 0.000 0.894 97 L HN 0.272 nan 8.230 nan 0.000 0.432 98 E N -0.919 119.435 120.200 0.256 0.000 2.107 98 E HA -0.158 4.193 4.350 0.002 0.000 0.191 98 E C 2.105 178.760 176.600 0.090 0.000 0.982 98 E CA 0.904 57.428 56.400 0.207 0.000 0.809 98 E CB -0.131 29.762 29.700 0.323 0.000 0.756 98 E HN 0.601 nan 8.360 nan 0.000 0.459 99 A N 0.183 123.035 122.820 0.053 0.000 1.902 99 A HA -0.173 4.148 4.320 0.002 0.000 0.217 99 A C 2.337 179.879 177.584 -0.069 0.000 1.181 99 A CA 2.007 54.037 52.037 -0.012 0.000 0.623 99 A CB -0.861 18.111 19.000 -0.046 0.000 0.818 99 A HN 0.315 nan 8.150 nan 0.000 0.443 100 T N 0.164 114.658 114.554 -0.099 0.000 2.857 100 T HA -0.019 4.333 4.350 0.002 0.000 0.266 100 T C 1.775 176.307 174.700 -0.281 0.000 1.048 100 T CA 1.252 63.204 62.100 -0.247 0.000 1.139 100 T CB -0.358 68.291 68.868 -0.365 0.000 0.874 100 T HN 0.420 nan 8.240 nan 0.000 0.455 101 I N 1.685 122.180 120.570 -0.125 0.000 2.208 101 I HA -0.207 3.965 4.170 0.002 0.000 0.245 101 I C 2.527 178.532 176.117 -0.187 0.000 1.097 101 I CA 1.069 62.288 61.300 -0.136 0.000 1.363 101 I CB -0.333 37.548 38.000 -0.198 0.000 1.051 101 I HN 0.247 nan 8.210 nan 0.000 0.413 102 N N 0.202 118.823 118.700 -0.132 0.000 2.244 102 N HA -0.182 4.559 4.740 0.002 0.000 0.183 102 N C 1.837 177.312 175.510 -0.059 0.000 1.016 102 N CA 0.892 53.905 53.050 -0.062 0.000 0.866 102 N CB -0.123 38.371 38.487 0.012 0.000 0.980 102 N HN 0.355 nan 8.380 nan 0.000 0.430 103 E N 1.225 121.372 120.200 -0.088 0.000 2.106 103 E HA -0.060 4.291 4.350 0.002 0.000 0.192 103 E C 1.835 178.382 176.600 -0.089 0.000 0.984 103 E CA 0.637 56.986 56.400 -0.086 0.000 0.806 103 E CB 0.099 29.730 29.700 -0.115 0.000 0.750 103 E HN 0.353 nan 8.360 nan 0.000 0.458 104 L N 0.061 121.212 121.223 -0.120 0.000 2.513 104 L HA 0.106 4.448 4.340 0.002 0.000 0.222 104 L C 1.509 178.347 176.870 -0.054 0.000 1.096 104 L CA -0.219 54.564 54.840 -0.096 0.000 0.857 104 L CB 0.536 42.513 42.059 -0.138 0.000 1.026 104 L HN -0.082 nan 8.230 nan 0.000 0.469 105 V N 0.000 119.880 119.914 -0.056 0.000 2.409 105 V HA 0.000 4.121 4.120 0.002 0.000 0.244 105 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 105 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556