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 2ane_1_A DATA FIRST_RESID 8 DATA SEQUENCE RIEIPVLPLR DVVVYPHMVI PLFVGREKSI RCLEAAMDHD KKIMLVAQKE DATA SEQUENCE ASTDEPGVND LFTVGTVASI LQMLKLPDGT VKVLVEGLQR ARISALSDNG DATA SEQUENCE EHFSAKAEYL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.319 176.300 0.032 0.000 0.893 8 R CA 0.000 56.119 56.100 0.032 0.000 0.921 8 R CB 0.000 30.312 30.300 0.020 0.000 0.687 9 I N -2.480 118.076 120.570 -0.024 0.000 3.174 9 I HA 0.665 4.835 4.170 0.000 0.000 0.313 9 I C -1.081 175.016 176.117 -0.034 0.000 1.155 9 I CA -0.893 60.402 61.300 -0.008 0.000 0.977 9 I CB 2.724 40.722 38.000 -0.004 0.000 1.248 9 I HN 0.539 nan 8.210 nan 0.000 0.453 10 E N 2.760 122.947 120.200 -0.023 0.000 2.199 10 E HA 0.694 5.045 4.350 0.000 0.000 0.265 10 E C -1.732 174.844 176.600 -0.040 0.000 0.882 10 E CA -0.762 55.618 56.400 -0.033 0.000 0.759 10 E CB 2.703 32.381 29.700 -0.035 0.000 1.148 10 E HN 0.659 nan 8.360 nan 0.000 0.412 11 I N 4.272 124.827 120.570 -0.025 0.000 2.827 11 I HA 0.437 4.607 4.170 0.000 0.000 0.298 11 I C -2.745 173.383 176.117 0.019 0.000 1.235 11 I CA -2.777 58.514 61.300 -0.015 0.000 1.021 11 I CB 2.547 40.536 38.000 -0.020 0.000 1.259 11 I HN 0.409 nan 8.210 nan 0.000 0.427 12 P HA 0.141 nan 4.420 nan 0.000 0.268 12 P C -1.183 176.139 177.300 0.037 0.000 1.205 12 P CA -0.093 63.018 63.100 0.019 0.000 0.771 12 P CB 0.761 32.356 31.700 -0.174 0.000 0.858 13 V N 4.929 124.915 119.914 0.120 0.000 2.417 13 V HA 0.307 4.427 4.120 0.000 0.000 0.291 13 V C -0.076 176.086 176.094 0.113 0.000 1.024 13 V CA -0.535 61.816 62.300 0.085 0.000 0.861 13 V CB 1.442 33.310 31.823 0.075 0.000 0.985 13 V HN 0.348 nan 8.190 nan 0.000 0.436 14 L N 9.285 130.530 121.223 0.036 0.000 2.298 14 L HA 0.677 5.017 4.340 0.000 0.000 0.284 14 L C -2.367 174.500 176.870 -0.004 0.000 1.013 14 L CA -1.684 53.179 54.840 0.039 0.000 0.824 14 L CB 1.914 43.975 42.059 0.003 0.000 1.221 14 L HN 0.400 nan 8.230 nan 0.000 0.418 15 P HA 0.221 nan 4.420 nan 0.000 0.280 15 P C -1.269 176.008 177.300 -0.037 0.000 1.244 15 P CA -0.215 62.854 63.100 -0.053 0.000 0.784 15 P CB 1.220 32.892 31.700 -0.047 0.000 0.913 16 L N 3.989 125.167 121.223 -0.075 0.000 2.333 16 L HA 0.430 4.770 4.340 0.000 0.000 0.280 16 L C 1.756 178.576 176.870 -0.084 0.000 1.004 16 L CA -0.563 54.236 54.840 -0.069 0.000 0.820 16 L CB 2.586 44.592 42.059 -0.088 0.000 1.247 16 L HN 0.448 nan 8.230 nan 0.000 0.416 17 R N 1.097 121.569 120.500 -0.047 0.000 2.103 17 R HA 0.011 4.351 4.340 0.000 0.000 0.212 17 R C 0.777 177.052 176.300 -0.043 0.000 1.107 17 R CA 0.510 56.584 56.100 -0.044 0.000 1.025 17 R CB 0.447 30.741 30.300 -0.010 0.000 0.929 17 R HN 0.670 nan 8.270 nan 0.000 0.456 18 D N 0.611 120.998 120.400 -0.023 0.000 2.249 18 D HA -0.017 4.623 4.640 0.000 0.000 0.205 18 D C 0.822 177.109 176.300 -0.023 0.000 0.962 18 D CA 0.790 54.781 54.000 -0.016 0.000 0.860 18 D CB 0.473 41.275 40.800 0.004 0.000 0.955 18 D HN 0.172 nan 8.370 nan 0.000 0.505 19 V N -2.320 117.574 119.914 -0.034 0.000 3.141 19 V HA 0.708 4.828 4.120 0.000 0.000 0.312 19 V C -0.472 175.578 176.094 -0.073 0.000 1.157 19 V CA -0.991 61.290 62.300 -0.032 0.000 1.041 19 V CB 2.630 34.447 31.823 -0.010 0.000 1.071 19 V HN -0.254 nan 8.190 nan 0.000 0.441 20 V N 1.662 121.538 119.914 -0.064 0.000 2.531 20 V HA 0.612 4.732 4.120 0.000 0.000 0.301 20 V C -0.418 175.604 176.094 -0.120 0.000 1.034 20 V CA -0.432 61.776 62.300 -0.153 0.000 0.865 20 V CB 1.841 33.568 31.823 -0.160 0.000 0.995 20 V HN 0.817 nan 8.190 nan 0.000 0.424 21 V N 5.498 125.292 119.914 -0.201 0.000 2.459 21 V HA 0.564 4.684 4.120 0.000 0.000 0.295 21 V C -0.912 175.061 176.094 -0.201 0.000 1.029 21 V CA -0.650 61.595 62.300 -0.091 0.000 0.874 21 V CB 1.600 33.387 31.823 -0.059 0.000 0.985 21 V HN 0.748 nan 8.190 nan 0.000 0.438 22 Y N 3.605 123.911 120.300 0.011 0.000 2.650 22 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 22 Y C -2.221 173.690 175.900 0.018 0.000 1.082 22 Y CA -2.663 55.450 58.100 0.020 0.000 1.171 22 Y CB 1.648 40.130 38.460 0.036 0.000 1.326 22 Y HN 0.428 nan 8.280 nan 0.000 0.513 23 P HA 0.061 nan 4.420 nan 0.000 0.266 23 P C -0.780 176.551 177.300 0.053 0.000 1.195 23 P CA 1.248 64.356 63.100 0.013 0.000 0.768 23 P CB 0.196 31.885 31.700 -0.019 0.000 0.838 24 H N -1.865 117.246 119.070 0.067 0.000 4.123 24 H HA -0.172 4.384 4.556 0.000 0.000 0.146 24 H C 0.129 175.486 175.328 0.049 0.000 0.800 24 H CA 0.734 56.810 56.048 0.047 0.000 1.256 24 H CB -1.928 27.855 29.762 0.035 0.000 0.848 24 H HN 0.409 nan 8.280 nan 0.000 0.462 25 M N 1.456 121.144 119.600 0.148 0.000 2.185 25 M HA 0.348 4.828 4.480 0.000 0.000 0.357 25 M C -0.139 176.205 176.300 0.074 0.000 1.260 25 M CA -0.100 55.268 55.300 0.113 0.000 1.124 25 M CB 1.361 34.037 32.600 0.126 0.000 1.600 25 M HN -0.048 nan 8.290 nan 0.000 0.467 26 V N 5.369 125.320 119.914 0.061 0.000 2.459 26 V HA 0.623 4.743 4.120 0.000 0.000 0.295 26 V C -0.520 175.597 176.094 0.040 0.000 1.029 26 V CA -0.639 61.688 62.300 0.044 0.000 0.874 26 V CB 1.860 33.706 31.823 0.040 0.000 0.985 26 V HN 0.792 nan 8.190 nan 0.000 0.438 27 I N 6.720 127.310 120.570 0.034 0.000 2.680 27 I HA 0.552 4.722 4.170 0.000 0.000 0.291 27 I C -2.864 173.273 176.117 0.033 0.000 1.244 27 I CA -2.198 59.122 61.300 0.033 0.000 1.042 27 I CB 3.420 41.440 38.000 0.034 0.000 1.277 27 I HN 0.447 nan 8.210 nan 0.000 0.423 28 P HA 0.396 nan 4.420 nan 0.000 0.287 28 P C -1.129 176.209 177.300 0.063 0.000 1.294 28 P CA -0.040 63.089 63.100 0.047 0.000 0.776 28 P CB 0.712 32.440 31.700 0.045 0.000 0.889 29 L N 3.287 124.553 121.223 0.072 0.000 2.332 29 L HA 0.583 4.923 4.340 0.000 0.000 0.269 29 L C -0.114 176.856 176.870 0.167 0.000 1.016 29 L CA -0.999 53.897 54.840 0.094 0.000 0.809 29 L CB 1.177 43.267 42.059 0.052 0.000 1.280 29 L HN 0.272 nan 8.230 nan 0.000 0.447 30 F N 1.260 121.209 119.950 -0.002 0.000 2.482 30 F HA 0.655 5.182 4.527 0.000 0.000 0.331 30 F C -0.874 174.927 175.800 0.001 0.000 1.115 30 F CA -0.629 57.371 58.000 -0.000 0.000 0.955 30 F CB 1.618 40.618 39.000 0.000 0.000 1.136 30 F HN -0.020 nan 8.300 nan 0.000 0.452 31 V N 4.955 124.578 119.914 -0.485 0.000 2.531 31 V HA 0.538 4.658 4.120 0.000 0.000 0.301 31 V C 0.262 176.040 176.094 -0.527 0.000 1.034 31 V CA -0.300 61.790 62.300 -0.350 0.000 0.865 31 V CB 1.485 33.193 31.823 -0.192 0.000 0.995 31 V HN 0.955 nan 8.190 nan 0.000 0.424 32 G N 4.133 112.742 108.800 -0.319 0.000 3.695 32 G HA2 0.258 4.218 3.960 0.000 0.000 0.277 32 G HA3 0.258 4.218 3.960 0.000 0.000 0.277 32 G C 0.289 175.125 174.900 -0.106 0.000 1.001 32 G CA -0.329 44.624 45.100 -0.244 0.000 0.837 32 G HN 0.522 nan 8.290 nan 0.000 0.492 33 R N 0.396 120.846 120.500 -0.084 0.000 2.599 33 R HA 0.346 4.686 4.340 0.000 0.000 0.295 33 R C 0.293 176.567 176.300 -0.045 0.000 0.963 33 R CA -0.589 55.485 56.100 -0.042 0.000 0.883 33 R CB 1.973 32.265 30.300 -0.013 0.000 1.171 33 R HN 0.138 nan 8.270 nan 0.000 0.450 34 E N 1.891 122.069 120.200 -0.036 0.000 2.085 34 E HA -0.262 4.088 4.350 0.000 0.000 0.194 34 E C 1.469 178.054 176.600 -0.025 0.000 0.994 34 E CA 1.338 57.718 56.400 -0.034 0.000 0.801 34 E CB 0.142 29.825 29.700 -0.029 0.000 0.743 34 E HN 0.426 nan 8.360 nan 0.000 0.453 35 K N 0.791 121.177 120.400 -0.025 0.000 2.057 35 K HA -0.131 4.189 4.320 0.000 0.000 0.207 35 K C 2.239 178.845 176.600 0.010 0.000 1.049 35 K CA 1.497 57.771 56.287 -0.022 0.000 0.931 35 K CB 0.051 32.512 32.500 -0.064 0.000 0.714 35 K HN -0.058 nan 8.250 nan 0.000 0.440 36 S N 0.980 116.685 115.700 0.008 0.000 2.402 36 S HA -0.066 4.404 4.470 0.000 0.000 0.229 36 S C 1.805 176.389 174.600 -0.027 0.000 1.021 36 S CA 0.782 58.989 58.200 0.012 0.000 0.974 36 S CB -0.116 63.090 63.200 0.008 0.000 0.800 36 S HN 0.245 nan 8.310 nan 0.000 0.484 37 I N 1.950 122.496 120.570 -0.040 0.000 2.226 37 I HA -0.102 4.068 4.170 0.000 0.000 0.245 37 I C 2.387 178.476 176.117 -0.046 0.000 1.100 37 I CA 1.346 62.614 61.300 -0.053 0.000 1.374 37 I CB -1.104 36.863 38.000 -0.054 0.000 1.057 37 I HN 0.257 nan 8.210 nan 0.000 0.413 38 R N 0.056 120.543 120.500 -0.021 0.000 2.096 38 R HA -0.206 4.134 4.340 0.000 0.000 0.235 38 R C 2.564 178.801 176.300 -0.105 0.000 1.127 38 R CA 1.710 57.810 56.100 0.000 0.000 0.968 38 R CB -0.736 29.613 30.300 0.083 0.000 0.861 38 R HN 0.513 nan 8.270 nan 0.000 0.440 39 C N 0.695 119.897 119.300 -0.163 0.000 2.429 39 C HA -0.026 4.434 4.460 0.000 0.000 0.277 39 C C 2.391 177.215 174.990 -0.277 0.000 1.262 39 C CA 0.572 59.331 59.018 -0.431 0.000 1.733 39 C CB -0.951 26.701 27.740 -0.147 0.000 2.010 39 C HN 0.459 nan 8.230 nan 0.000 0.483 40 L N 0.548 121.688 121.223 -0.139 0.000 2.083 40 L HA -0.116 4.224 4.340 0.000 0.000 0.209 40 L C 2.841 179.660 176.870 -0.085 0.000 1.083 40 L CA 2.038 56.822 54.840 -0.092 0.000 0.752 40 L CB -0.751 41.270 42.059 -0.063 0.000 0.899 40 L HN 0.475 nan 8.230 nan 0.000 0.433 41 E N -0.005 120.144 120.200 -0.086 0.000 2.107 41 E HA -0.163 4.188 4.350 0.000 0.000 0.191 41 E C 2.322 178.888 176.600 -0.056 0.000 0.982 41 E CA 0.954 57.322 56.400 -0.054 0.000 0.809 41 E CB -0.108 29.572 29.700 -0.033 0.000 0.756 41 E HN 0.476 nan 8.360 nan 0.000 0.459 42 A N 1.611 124.358 122.820 -0.122 0.000 1.908 42 A HA -0.170 4.150 4.320 0.000 0.000 0.218 42 A C 2.394 179.944 177.584 -0.056 0.000 1.181 42 A CA 1.793 53.768 52.037 -0.103 0.000 0.627 42 A CB -0.678 18.155 19.000 -0.277 0.000 0.818 42 A HN 0.300 nan 8.150 nan 0.000 0.445 43 A N -0.870 121.902 122.820 -0.080 0.000 1.877 43 A HA -0.127 4.194 4.320 0.000 0.000 0.216 43 A C 2.131 179.739 177.584 0.039 0.000 1.186 43 A CA 2.005 54.040 52.037 -0.003 0.000 0.620 43 A CB -0.515 18.474 19.000 -0.018 0.000 0.822 43 A HN 0.414 nan 8.150 nan 0.000 0.443 44 M N 0.236 119.840 119.600 0.007 0.000 2.195 44 M HA -0.137 4.343 4.480 0.000 0.000 0.260 44 M C 0.544 176.862 176.300 0.031 0.000 1.066 44 M CA 1.210 56.517 55.300 0.013 0.000 1.089 44 M CB -1.410 31.188 32.600 -0.003 0.000 1.377 44 M HN 0.276 nan 8.290 nan 0.000 0.411 45 D N -1.529 118.898 120.400 0.045 0.000 2.324 45 D HA 0.003 4.643 4.640 0.000 0.000 0.235 45 D C 1.268 177.646 176.300 0.130 0.000 1.095 45 D CA 0.485 54.523 54.000 0.063 0.000 0.871 45 D CB 0.048 40.878 40.800 0.050 0.000 0.906 45 D HN 0.482 nan 8.370 nan 0.000 0.522 46 H N 0.192 119.261 119.070 -0.002 0.000 3.539 46 H HA 0.057 4.614 4.556 0.000 0.000 0.134 46 H C -0.134 175.198 175.328 0.006 0.000 1.139 46 H CA 0.619 56.669 56.048 0.005 0.000 1.031 46 H CB 0.636 30.403 29.762 0.008 0.000 1.174 46 H HN -0.062 nan 8.280 nan 0.000 0.297 47 D N -0.515 119.866 120.400 -0.032 0.000 2.562 47 D HA 0.132 4.772 4.640 0.000 0.000 0.246 47 D C -0.185 176.116 176.300 0.001 0.000 1.347 47 D CA -0.082 53.860 54.000 -0.097 0.000 0.800 47 D CB 0.184 40.882 40.800 -0.170 0.000 1.111 47 D HN 0.504 nan 8.370 nan 0.000 0.508 48 K N -0.114 120.306 120.400 0.033 0.000 3.274 48 K HA -0.191 4.129 4.320 0.000 0.000 0.300 48 K C -0.456 176.164 176.600 0.032 0.000 1.230 48 K CA 0.821 57.123 56.287 0.024 0.000 0.884 48 K CB -1.092 31.412 32.500 0.008 0.000 1.242 48 K HN 0.281 nan 8.250 nan 0.000 0.467 49 K N 0.792 121.229 120.400 0.061 0.000 2.185 49 K HA 0.537 4.857 4.320 0.000 0.000 0.269 49 K C -0.440 176.187 176.600 0.046 0.000 0.987 49 K CA -0.504 55.821 56.287 0.064 0.000 0.865 49 K CB 1.507 34.069 32.500 0.104 0.000 1.090 49 K HN 0.143 nan 8.250 nan 0.000 0.450 50 I N 2.294 122.878 120.570 0.024 0.000 2.769 50 I HA 0.342 4.512 4.170 0.000 0.000 0.298 50 I C -1.299 174.816 176.117 -0.003 0.000 1.128 50 I CA -1.066 60.235 61.300 0.001 0.000 1.031 50 I CB 2.091 40.082 38.000 -0.015 0.000 1.235 50 I HN 0.623 nan 8.210 nan 0.000 0.423 51 M N 7.155 126.747 119.600 -0.013 0.000 2.080 51 M HA 0.395 4.875 4.480 0.000 0.000 0.350 51 M C -1.644 174.633 176.300 -0.038 0.000 1.173 51 M CA -0.855 54.428 55.300 -0.028 0.000 1.052 51 M CB 0.775 33.351 32.600 -0.041 0.000 1.577 51 M HN 0.387 nan 8.290 nan 0.000 0.455 52 L N 6.476 127.669 121.223 -0.050 0.000 2.315 52 L HA 0.416 4.756 4.340 0.000 0.000 0.283 52 L C -0.648 176.162 176.870 -0.100 0.000 1.089 52 L CA -0.041 54.757 54.840 -0.070 0.000 0.833 52 L CB 0.888 42.901 42.059 -0.077 0.000 1.170 52 L HN 0.441 nan 8.230 nan 0.000 0.442 53 V N 3.176 123.025 119.914 -0.109 0.000 2.588 53 V HA 0.726 4.846 4.120 0.000 0.000 0.304 53 V C 0.338 176.323 176.094 -0.182 0.000 1.042 53 V CA -1.122 61.099 62.300 -0.131 0.000 0.877 53 V CB 1.685 33.440 31.823 -0.113 0.000 0.996 53 V HN 0.866 nan 8.190 nan 0.000 0.425 54 A N 4.119 126.768 122.820 -0.284 0.000 2.386 54 A HA 0.513 4.833 4.320 0.000 0.000 0.248 54 A C 0.058 177.454 177.584 -0.313 0.000 1.082 54 A CA -0.162 51.628 52.037 -0.411 0.000 0.789 54 A CB 0.294 18.830 19.000 -0.774 0.000 1.025 54 A HN 0.840 nan 8.150 nan 0.000 0.490 55 Q N 0.512 120.180 119.800 -0.220 0.000 2.227 55 Q HA 0.272 4.612 4.340 0.000 0.000 0.245 55 Q C -0.515 175.478 176.000 -0.013 0.000 0.926 55 Q CA -0.406 55.348 55.803 -0.082 0.000 0.895 55 Q CB 1.277 29.982 28.738 -0.055 0.000 1.230 55 Q HN 0.654 nan 8.270 nan 0.000 0.450 56 K N 1.603 122.076 120.400 0.122 0.000 2.185 56 K HA 0.040 4.360 4.320 0.000 0.000 0.271 56 K C 0.529 177.191 176.600 0.103 0.000 1.013 56 K CA -0.194 56.217 56.287 0.206 0.000 0.943 56 K CB 0.755 33.357 32.500 0.171 0.000 0.998 56 K HN 0.599 nan 8.250 nan 0.000 0.468 57 E N 0.923 121.190 120.200 0.112 0.000 3.003 57 E HA -0.356 3.994 4.350 0.000 0.000 0.238 57 E C 0.589 177.213 176.600 0.041 0.000 0.891 57 E CA 2.214 58.653 56.400 0.066 0.000 1.311 57 E CB -0.466 29.269 29.700 0.058 0.000 1.381 57 E HN 0.705 nan 8.360 nan 0.000 0.452 58 A N 0.971 123.813 122.820 0.036 0.000 2.708 58 A HA 0.308 4.628 4.320 0.000 0.000 0.293 58 A C 0.018 177.619 177.584 0.028 0.000 1.303 58 A CA 0.027 52.081 52.037 0.028 0.000 0.949 58 A CB -0.068 18.946 19.000 0.024 0.000 1.121 58 A HN 0.304 nan 8.150 nan 0.000 0.542 59 S N 0.381 116.099 115.700 0.031 0.000 2.579 59 S HA 0.385 4.855 4.470 0.000 0.000 0.275 59 S C 0.807 175.426 174.600 0.031 0.000 1.345 59 S CA 0.210 58.430 58.200 0.033 0.000 1.031 59 S CB 0.499 63.720 63.200 0.035 0.000 0.892 59 S HN 0.774 nan 8.310 nan 0.000 0.529 60 T N -0.853 113.723 114.554 0.036 0.000 2.833 60 T HA 0.247 4.597 4.350 0.000 0.000 0.312 60 T C 0.226 174.951 174.700 0.041 0.000 1.085 60 T CA -0.284 61.837 62.100 0.035 0.000 0.955 60 T CB -0.129 68.760 68.868 0.035 0.000 1.353 60 T HN 0.518 nan 8.240 nan 0.000 0.544 61 D N -0.016 120.409 120.400 0.041 0.000 2.340 61 D HA 0.110 4.750 4.640 0.000 0.000 0.220 61 D C 0.320 176.657 176.300 0.062 0.000 1.039 61 D CA 0.379 54.407 54.000 0.047 0.000 0.866 61 D CB 0.142 40.966 40.800 0.040 0.000 0.913 61 D HN 0.464 nan 8.370 nan 0.000 0.523 62 E N 1.768 122.006 120.200 0.064 0.000 3.170 62 E HA 0.174 4.524 4.350 0.000 0.000 0.212 62 E C -2.366 174.301 176.600 0.111 0.000 1.143 62 E CA -1.753 54.693 56.400 0.077 0.000 1.139 62 E CB 1.253 30.980 29.700 0.046 0.000 1.346 62 E HN 0.190 nan 8.360 nan 0.000 0.432 63 P HA 0.131 nan 4.420 nan 0.000 0.271 63 P C 0.340 177.804 177.300 0.274 0.000 1.218 63 P CA -0.142 63.056 63.100 0.165 0.000 0.780 63 P CB 1.358 33.121 31.700 0.105 0.000 0.901 64 G N 0.255 109.165 108.800 0.183 0.000 2.511 64 G HA2 0.369 4.329 3.960 0.000 0.000 0.316 64 G HA3 0.369 4.329 3.960 0.000 0.000 0.316 64 G C 1.175 176.190 174.900 0.192 0.000 1.210 64 G CA -0.439 44.789 45.100 0.213 0.000 0.969 64 G HN 0.357 nan 8.290 nan 0.000 0.492 65 V N -1.374 118.677 119.914 0.229 0.000 2.469 65 V HA -0.166 3.955 4.120 0.000 0.000 0.251 65 V C 1.809 177.900 176.094 -0.006 0.000 1.064 65 V CA 1.837 64.193 62.300 0.094 0.000 1.066 65 V CB -0.560 31.345 31.823 0.137 0.000 0.667 65 V HN 0.571 nan 8.190 nan 0.000 0.461 66 N N 0.678 119.392 118.700 0.023 0.000 2.515 66 N HA -0.068 4.673 4.740 0.000 0.000 0.185 66 N C 0.998 176.507 175.510 -0.002 0.000 1.109 66 N CA 1.198 54.249 53.050 0.002 0.000 0.903 66 N CB -0.150 38.343 38.487 0.010 0.000 0.969 66 N HN 0.609 nan 8.380 nan 0.000 0.450 67 D N 0.212 120.612 120.400 -0.001 0.000 2.339 67 D HA 0.061 4.701 4.640 0.000 0.000 0.217 67 D C 0.095 176.399 176.300 0.007 0.000 1.050 67 D CA 0.141 54.147 54.000 0.010 0.000 0.856 67 D CB 0.566 41.380 40.800 0.023 0.000 0.922 67 D HN 0.060 nan 8.370 nan 0.000 0.518 68 L N 0.319 121.517 121.223 -0.041 0.000 2.344 68 L HA 0.311 4.651 4.340 0.000 0.000 0.272 68 L C 0.230 177.171 176.870 0.118 0.000 1.035 68 L CA -0.809 54.016 54.840 -0.026 0.000 0.807 68 L CB 0.705 42.629 42.059 -0.226 0.000 1.237 68 L HN -0.220 nan 8.230 nan 0.000 0.442 69 F N 0.044 119.926 119.950 -0.113 0.000 2.480 69 F HA 0.160 4.687 4.527 0.000 0.000 0.319 69 F C 1.628 177.376 175.800 -0.087 0.000 1.230 69 F CA 0.048 57.996 58.000 -0.085 0.000 1.285 69 F CB 0.529 39.482 39.000 -0.078 0.000 1.208 69 F HN 0.587 nan 8.300 nan 0.000 0.579 70 T N -1.200 113.380 114.554 0.045 0.000 3.176 70 T HA 0.440 4.790 4.350 0.000 0.000 0.263 70 T C -0.262 174.447 174.700 0.014 0.000 1.021 70 T CA -0.193 61.904 62.100 -0.005 0.000 0.905 70 T CB -0.582 68.251 68.868 -0.058 0.000 1.057 70 T HN 0.350 nan 8.240 nan 0.000 0.558 71 V N -0.495 119.462 119.914 0.072 0.000 3.049 71 V HA 0.913 5.034 4.120 0.000 0.000 0.309 71 V C -0.546 175.571 176.094 0.037 0.000 1.148 71 V CA 0.064 62.395 62.300 0.051 0.000 0.990 71 V CB 1.807 33.677 31.823 0.078 0.000 1.039 71 V HN 0.627 nan 8.190 nan 0.000 0.430 72 G N 1.973 110.764 108.800 -0.015 0.000 2.619 72 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 72 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 72 G C -1.198 173.664 174.900 -0.064 0.000 1.330 72 G CA -0.204 44.859 45.100 -0.061 0.000 0.789 72 G HN 0.778 nan 8.290 nan 0.000 0.487 73 T N 0.721 115.226 114.554 -0.080 0.000 2.791 73 T HA 0.495 4.845 4.350 0.000 0.000 0.288 73 T C -0.045 174.644 174.700 -0.019 0.000 0.999 73 T CA -0.212 61.860 62.100 -0.047 0.000 0.952 73 T CB 1.438 70.256 68.868 -0.083 0.000 0.938 73 T HN 0.435 nan 8.240 nan 0.000 0.444 74 V N 3.376 123.306 119.914 0.028 0.000 2.572 74 V HA 0.616 4.737 4.120 0.000 0.000 0.291 74 V C 0.515 176.639 176.094 0.051 0.000 1.039 74 V CA -0.109 62.223 62.300 0.054 0.000 1.055 74 V CB 0.609 32.532 31.823 0.167 0.000 0.969 74 V HN 1.065 nan 8.190 nan 0.000 0.482 75 A N 4.049 126.887 122.820 0.030 0.000 2.479 75 A HA 0.812 5.132 4.320 0.000 0.000 0.296 75 A C -0.369 177.228 177.584 0.022 0.000 1.121 75 A CA -0.556 51.492 52.037 0.018 0.000 0.743 75 A CB 2.032 21.034 19.000 0.002 0.000 1.323 75 A HN 0.702 nan 8.150 nan 0.000 0.415 76 S N 0.238 115.946 115.700 0.014 0.000 2.489 76 S HA 0.595 5.066 4.470 0.000 0.000 0.291 76 S C -0.445 174.160 174.600 0.009 0.000 1.151 76 S CA -0.490 57.718 58.200 0.013 0.000 1.082 76 S CB 0.055 63.260 63.200 0.008 0.000 1.019 76 S HN 0.462 nan 8.310 nan 0.000 0.492 77 I N 5.961 126.536 120.570 0.007 0.000 2.347 77 I HA 0.093 4.263 4.170 0.000 0.000 0.294 77 I C 0.385 176.505 176.117 0.005 0.000 1.090 77 I CA -0.379 60.924 61.300 0.004 0.000 1.314 77 I CB 0.860 38.860 38.000 0.000 0.000 1.423 77 I HN 0.622 nan 8.210 nan 0.000 0.503 78 L N 5.128 126.355 121.223 0.007 0.000 2.209 78 L HA 0.141 4.481 4.340 0.000 0.000 0.207 78 L C 0.696 177.571 176.870 0.008 0.000 1.094 78 L CA 1.280 56.125 54.840 0.008 0.000 0.790 78 L CB -0.583 41.483 42.059 0.011 0.000 0.932 78 L HN 0.621 nan 8.230 nan 0.000 0.447 79 Q N -0.807 118.998 119.800 0.008 0.000 2.438 79 Q HA 0.468 4.809 4.340 0.000 0.000 0.272 79 Q C -1.741 174.263 176.000 0.007 0.000 0.994 79 Q CA -0.234 55.574 55.803 0.008 0.000 0.887 79 Q CB 2.195 30.940 28.738 0.012 0.000 1.432 79 Q HN 0.023 nan 8.270 nan 0.000 0.392 80 M N 4.208 123.811 119.600 0.004 0.000 2.271 80 M HA 0.492 4.972 4.480 0.000 0.000 0.285 80 M C -2.275 174.026 176.300 0.000 0.000 1.059 80 M CA -0.843 54.456 55.300 -0.001 0.000 0.940 80 M CB 1.671 34.265 32.600 -0.009 0.000 1.636 80 M HN 0.624 nan 8.290 nan 0.000 0.460 81 L N 5.133 126.357 121.223 0.002 0.000 2.406 81 L HA 0.576 4.916 4.340 0.000 0.000 0.272 81 L C -1.474 175.394 176.870 -0.004 0.000 0.980 81 L CA -0.165 54.678 54.840 0.005 0.000 0.831 81 L CB 1.873 43.943 42.059 0.019 0.000 1.253 81 L HN 0.621 nan 8.230 nan 0.000 0.406 82 K N 5.645 126.040 120.400 -0.009 0.000 2.264 82 K HA 0.490 4.811 4.320 0.000 0.000 0.277 82 K C -0.915 175.682 176.600 -0.006 0.000 1.067 82 K CA -0.698 55.577 56.287 -0.019 0.000 0.900 82 K CB 1.039 33.525 32.500 -0.022 0.000 1.124 82 K HN 0.394 nan 8.250 nan 0.000 0.469 83 L N 5.052 126.274 121.223 -0.001 0.000 2.453 83 L HA 0.120 4.460 4.340 0.000 0.000 0.261 83 L C -0.757 176.119 176.870 0.010 0.000 1.179 83 L CA -1.276 53.575 54.840 0.018 0.000 0.813 83 L CB -0.013 42.076 42.059 0.049 0.000 1.110 83 L HN 0.514 nan 8.230 nan 0.000 0.466 84 P HA -0.201 nan 4.420 nan 0.000 0.216 84 P C 0.543 177.850 177.300 0.011 0.000 1.150 84 P CA 1.325 64.431 63.100 0.011 0.000 0.837 84 P CB -0.014 31.694 31.700 0.014 0.000 0.786 85 D N -0.511 119.901 120.400 0.021 0.000 2.390 85 D HA 0.003 4.643 4.640 0.000 0.000 0.235 85 D C 1.395 177.700 176.300 0.009 0.000 1.040 85 D CA 0.836 54.850 54.000 0.023 0.000 0.923 85 D CB -1.301 39.527 40.800 0.047 0.000 0.886 85 D HN 0.338 nan 8.370 nan 0.000 0.532 86 G N -1.381 107.414 108.800 -0.008 0.000 2.143 86 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 86 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 86 G C 0.325 175.184 174.900 -0.067 0.000 0.981 86 G CA 0.483 45.565 45.100 -0.029 0.000 0.665 86 G HN 0.658 nan 8.290 nan 0.000 0.528 87 T N -0.603 113.901 114.554 -0.082 0.000 2.945 87 T HA 0.674 5.024 4.350 0.000 0.000 0.286 87 T C -0.140 174.431 174.700 -0.215 0.000 1.025 87 T CA -0.128 61.843 62.100 -0.215 0.000 1.039 87 T CB 1.989 70.758 68.868 -0.165 0.000 1.068 87 T HN 0.535 nan 8.240 nan 0.000 0.497 88 V N 3.245 122.950 119.914 -0.348 0.000 2.823 88 V HA 0.581 4.701 4.120 0.000 0.000 0.312 88 V C -0.410 175.580 176.094 -0.173 0.000 1.072 88 V CA -0.850 61.331 62.300 -0.199 0.000 0.937 88 V CB 2.156 33.889 31.823 -0.149 0.000 1.013 88 V HN 0.768 nan 8.190 nan 0.000 0.430 89 K N 2.750 123.134 120.400 -0.026 0.000 2.450 89 K HA 0.747 5.067 4.320 0.000 0.000 0.257 89 K C -1.869 174.749 176.600 0.029 0.000 0.953 89 K CA -0.401 55.924 56.287 0.064 0.000 0.844 89 K CB 1.958 34.529 32.500 0.119 0.000 1.103 89 K HN 0.476 nan 8.250 nan 0.000 0.429 90 V N 6.486 126.418 119.914 0.029 0.000 2.525 90 V HA 0.396 4.516 4.120 0.000 0.000 0.299 90 V C -1.418 174.692 176.094 0.026 0.000 1.034 90 V CA -1.024 61.285 62.300 0.015 0.000 0.863 90 V CB 1.617 33.436 31.823 -0.007 0.000 0.999 90 V HN 0.729 nan 8.190 nan 0.000 0.423 91 L N 8.793 130.030 121.223 0.022 0.000 2.260 91 L HA 0.721 5.062 4.340 0.000 0.000 0.289 91 L C -0.261 176.620 176.870 0.017 0.000 1.057 91 L CA 0.296 55.150 54.840 0.024 0.000 0.811 91 L CB 1.364 43.437 42.059 0.022 0.000 1.184 91 L HN 0.653 nan 8.230 nan 0.000 0.429 92 V N 2.042 121.966 119.914 0.018 0.000 2.960 92 V HA 0.711 4.831 4.120 0.000 0.000 0.315 92 V C -0.715 175.389 176.094 0.016 0.000 1.087 92 V CA -0.755 61.553 62.300 0.013 0.000 0.982 92 V CB 1.823 33.651 31.823 0.008 0.000 1.039 92 V HN 0.869 nan 8.190 nan 0.000 0.437 93 E N 2.015 122.222 120.200 0.013 0.000 2.218 93 E HA 0.597 4.947 4.350 0.000 0.000 0.263 93 E C 0.045 176.647 176.600 0.002 0.000 0.879 93 E CA -0.632 55.776 56.400 0.014 0.000 0.762 93 E CB 1.649 31.356 29.700 0.011 0.000 1.166 93 E HN 1.240 nan 8.360 nan 0.000 0.415 94 G N 4.012 112.815 108.800 0.005 0.000 2.378 94 G HA2 0.211 4.171 3.960 0.000 0.000 0.255 94 G HA3 0.211 4.171 3.960 0.000 0.000 0.255 94 G C 0.518 175.382 174.900 -0.060 0.000 1.270 94 G CA -0.177 44.919 45.100 -0.008 0.000 0.876 94 G HN 0.615 nan 8.290 nan 0.000 0.521 95 L N 0.781 121.977 121.223 -0.045 0.000 2.435 95 L HA 0.387 4.727 4.340 0.000 0.000 0.195 95 L C 1.029 177.848 176.870 -0.085 0.000 1.072 95 L CA 0.413 55.199 54.840 -0.090 0.000 0.833 95 L CB 0.151 42.190 42.059 -0.033 0.000 1.081 95 L HN 0.571 nan 8.230 nan 0.000 0.485 96 Q N -0.351 119.466 119.800 0.030 0.000 2.527 96 Q HA 0.335 4.675 4.340 0.000 0.000 0.280 96 Q C -1.305 174.787 176.000 0.155 0.000 0.977 96 Q CA -0.715 55.140 55.803 0.087 0.000 0.837 96 Q CB 2.039 30.837 28.738 0.101 0.000 1.454 96 Q HN 0.063 nan 8.270 nan 0.000 0.387 97 R N 0.534 121.117 120.500 0.139 0.000 2.560 97 R HA 0.785 5.125 4.340 0.000 0.000 0.270 97 R C -0.720 175.643 176.300 0.105 0.000 1.074 97 R CA 0.098 56.259 56.100 0.101 0.000 1.140 97 R CB 1.235 31.592 30.300 0.095 0.000 1.073 97 R HN 0.598 nan 8.270 nan 0.000 0.527 98 A N 1.475 124.300 122.820 0.007 0.000 2.587 98 A HA 0.512 4.833 4.320 0.000 0.000 0.293 98 A C -1.024 176.527 177.584 -0.056 0.000 1.087 98 A CA -0.785 51.205 52.037 -0.078 0.000 0.692 98 A CB 1.793 20.627 19.000 -0.277 0.000 1.291 98 A HN 0.645 nan 8.150 nan 0.000 0.407 99 R N 0.726 121.191 120.500 -0.059 0.000 2.460 99 R HA 0.623 4.963 4.340 0.000 0.000 0.303 99 R C -1.199 175.067 176.300 -0.056 0.000 0.968 99 R CA -0.526 55.552 56.100 -0.036 0.000 0.889 99 R CB 0.965 31.254 30.300 -0.019 0.000 1.123 99 R HN 0.676 nan 8.270 nan 0.000 0.455 100 I N 2.849 123.394 120.570 -0.043 0.000 2.315 100 I HA 0.039 4.209 4.170 0.000 0.000 0.291 100 I C 1.331 177.428 176.117 -0.034 0.000 1.006 100 I CA 0.026 61.300 61.300 -0.044 0.000 1.265 100 I CB 1.894 39.872 38.000 -0.037 0.000 1.387 100 I HN 0.751 nan 8.210 nan 0.000 0.475 101 S N 4.372 120.053 115.700 -0.032 0.000 2.470 101 S HA 0.349 4.819 4.470 0.000 0.000 0.222 101 S C 0.665 175.253 174.600 -0.019 0.000 1.024 101 S CA 0.032 58.218 58.200 -0.023 0.000 0.931 101 S CB 0.436 63.624 63.200 -0.020 0.000 0.791 101 S HN 0.677 nan 8.310 nan 0.000 0.513 102 A N 0.856 123.666 122.820 -0.017 0.000 2.429 102 A HA 0.720 5.040 4.320 0.000 0.000 0.289 102 A C -1.403 176.181 177.584 -0.000 0.000 1.043 102 A CA -0.602 51.431 52.037 -0.008 0.000 0.722 102 A CB 1.311 20.309 19.000 -0.004 0.000 1.243 102 A HN 0.428 nan 8.150 nan 0.000 0.415 103 L N 2.955 124.183 121.223 0.008 0.000 2.322 103 L HA 0.853 5.193 4.340 0.000 0.000 0.281 103 L C 0.115 177.027 176.870 0.069 0.000 1.014 103 L CA 0.336 55.193 54.840 0.029 0.000 0.815 103 L CB 1.883 43.939 42.059 -0.006 0.000 1.247 103 L HN 0.929 nan 8.230 nan 0.000 0.421 104 S N 1.961 117.727 115.700 0.110 0.000 2.632 104 S HA 0.640 5.111 4.470 0.000 0.000 0.289 104 S C -1.359 173.339 174.600 0.163 0.000 1.115 104 S CA -0.873 57.390 58.200 0.106 0.000 0.889 104 S CB 1.856 65.079 63.200 0.039 0.000 1.116 104 S HN 0.623 nan 8.310 nan 0.000 0.486 105 D N 0.501 120.942 120.400 0.068 0.000 2.462 105 D HA 0.348 4.988 4.640 0.000 0.000 0.245 105 D C -0.706 175.520 176.300 -0.124 0.000 1.122 105 D CA -0.388 53.564 54.000 -0.079 0.000 0.864 105 D CB 0.737 41.459 40.800 -0.129 0.000 1.098 105 D HN 0.500 nan 8.370 nan 0.000 0.541 106 N N 2.152 120.741 118.700 -0.185 0.000 2.378 106 N HA 0.192 4.932 4.740 0.000 0.000 0.243 106 N C 1.295 176.689 175.510 -0.193 0.000 1.137 106 N CA 0.462 53.409 53.050 -0.171 0.000 0.862 106 N CB 0.961 39.349 38.487 -0.165 0.000 1.116 106 N HN 0.771 nan 8.380 nan 0.000 0.499 107 G N 0.713 109.393 108.800 -0.200 0.000 2.336 107 G HA2 -0.317 3.643 3.960 0.000 0.000 0.233 107 G HA3 -0.317 3.643 3.960 0.000 0.000 0.233 107 G C 1.079 175.867 174.900 -0.187 0.000 1.053 107 G CA 0.349 45.347 45.100 -0.169 0.000 0.625 107 G HN 0.375 nan 8.290 nan 0.000 0.511 108 E N 0.384 120.431 120.200 -0.255 0.000 2.244 108 E HA 0.253 4.603 4.350 0.000 0.000 0.196 108 E C 0.983 177.477 176.600 -0.178 0.000 0.939 108 E CA 1.258 57.539 56.400 -0.198 0.000 0.884 108 E CB 0.211 29.811 29.700 -0.167 0.000 0.850 108 E HN 0.924 nan 8.360 nan 0.000 0.481 109 H N -3.716 115.257 119.070 -0.162 0.000 2.904 109 H HA 0.157 4.714 4.556 0.000 0.000 0.290 109 H C -0.952 174.259 175.328 -0.195 0.000 1.437 109 H CA -0.865 55.065 56.048 -0.198 0.000 1.147 109 H CB -0.475 29.244 29.762 -0.072 0.000 1.824 109 H HN -0.148 nan 8.280 nan 0.000 0.505 110 F N 0.966 121.013 119.950 0.162 0.000 2.418 110 F HA 0.392 4.919 4.527 0.000 0.000 0.341 110 F C 1.100 177.015 175.800 0.192 0.000 1.120 110 F CA 0.432 58.490 58.000 0.096 0.000 1.232 110 F CB 1.439 40.478 39.000 0.064 0.000 1.175 110 F HN 0.485 nan 8.300 nan 0.000 0.569 111 S N 1.329 117.204 115.700 0.291 0.000 2.546 111 S HA 0.867 5.338 4.470 0.000 0.000 0.274 111 S C -1.376 173.288 174.600 0.107 0.000 1.121 111 S CA -0.494 57.815 58.200 0.181 0.000 0.887 111 S CB 1.414 64.677 63.200 0.104 0.000 1.094 111 S HN 0.890 nan 8.310 nan 0.000 0.474 112 A N 3.519 126.372 122.820 0.056 0.000 2.455 112 A HA 0.724 5.045 4.320 0.000 0.000 0.300 112 A C -1.217 176.359 177.584 -0.014 0.000 1.040 112 A CA -0.797 51.249 52.037 0.015 0.000 0.697 112 A CB 1.287 20.283 19.000 -0.006 0.000 1.265 112 A HN 0.723 nan 8.150 nan 0.000 0.407 113 K N 0.912 121.301 120.400 -0.019 0.000 2.227 113 K HA 0.643 4.963 4.320 0.000 0.000 0.280 113 K C -0.186 176.382 176.600 -0.052 0.000 1.041 113 K CA 0.105 56.373 56.287 -0.031 0.000 0.905 113 K CB 1.577 34.065 32.500 -0.020 0.000 1.068 113 K HN 0.885 nan 8.250 nan 0.000 0.470 114 A N 2.915 125.684 122.820 -0.085 0.000 2.566 114 A HA 0.465 4.786 4.320 0.000 0.000 0.292 114 A C -1.521 175.967 177.584 -0.159 0.000 1.112 114 A CA -0.933 51.030 52.037 -0.122 0.000 0.707 114 A CB 1.262 20.163 19.000 -0.165 0.000 1.302 114 A HN 0.788 nan 8.150 nan 0.000 0.409 115 E N 0.640 120.752 120.200 -0.147 0.000 2.222 115 E HA 0.594 4.944 4.350 0.000 0.000 0.267 115 E C -1.607 174.915 176.600 -0.130 0.000 0.884 115 E CA -0.628 55.703 56.400 -0.114 0.000 0.764 115 E CB 1.133 30.822 29.700 -0.020 0.000 1.169 115 E HN 0.541 nan 8.360 nan 0.000 0.413 116 Y N 1.292 121.599 120.300 0.013 0.000 2.578 116 Y HA 0.268 4.818 4.550 0.000 0.000 0.339 116 Y C 1.019 176.928 175.900 0.015 0.000 1.231 116 Y CA 0.278 58.386 58.100 0.013 0.000 1.461 116 Y CB 0.501 38.968 38.460 0.012 0.000 1.323 116 Y HN 0.599 nan 8.280 nan 0.000 0.590 117 L N 0.000 121.336 121.223 0.189 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.910 54.840 0.117 0.000 0.813 117 L CB 0.000 42.111 42.059 0.087 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502