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 3ull_1_A DATA FIRST_RESID 10 DATA SEQUENCE LERSLNRVHL LGRVGQDPVL RQVEGKNPVT IFSLATNEMW RSXXXXXXXX DATA SEQUENCE XDVSQKTTWH RISVFRPGLR DVAYQYVKKG SRIYLEGKID YGEYMDKNNV DATA SEQUENCE RRQATTIIAD NIIFL 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.872 176.870 0.004 0.000 1.165 10 L CA 0.000 54.842 54.840 0.003 0.000 0.813 10 L CB 0.000 42.060 42.059 0.002 0.000 0.961 11 E N 1.013 121.216 120.200 0.004 0.000 2.537 11 E HA 0.542 4.892 4.350 -0.001 0.000 0.301 11 E C -1.376 175.228 176.600 0.006 0.000 0.990 11 E CA -0.533 55.870 56.400 0.005 0.000 0.828 11 E CB 2.178 31.881 29.700 0.005 0.000 1.243 11 E HN 0.189 nan 8.360 nan 0.000 0.414 12 R N 0.906 121.411 120.500 0.007 0.000 2.532 12 R HA 0.586 4.925 4.340 -0.001 0.000 0.295 12 R C -0.368 175.938 176.300 0.010 0.000 0.968 12 R CA -0.592 55.513 56.100 0.009 0.000 0.916 12 R CB 1.560 31.866 30.300 0.010 0.000 1.124 12 R HN 0.450 nan 8.270 nan 0.000 0.463 13 S N 1.813 117.520 115.700 0.011 0.000 2.726 13 S HA 0.726 5.196 4.470 -0.001 0.000 0.308 13 S C -0.546 174.062 174.600 0.014 0.000 1.115 13 S CA -0.978 57.230 58.200 0.013 0.000 0.965 13 S CB 1.176 64.384 63.200 0.014 0.000 1.145 13 S HN 0.374 nan 8.310 nan 0.000 0.532 14 L N 1.331 122.563 121.223 0.015 0.000 2.436 14 L HA 0.557 4.897 4.340 -0.001 0.000 0.268 14 L C -1.260 175.619 176.870 0.016 0.000 0.974 14 L CA -0.576 54.273 54.840 0.016 0.000 0.826 14 L CB 2.183 44.251 42.059 0.015 0.000 1.291 14 L HN 0.801 nan 8.230 nan 0.000 0.406 15 N N 3.565 122.275 118.700 0.016 0.000 2.648 15 N HA 0.352 5.091 4.740 -0.001 0.000 0.261 15 N C -1.399 174.119 175.510 0.013 0.000 1.138 15 N CA -0.479 52.578 53.050 0.011 0.000 0.804 15 N CB 1.044 39.536 38.487 0.009 0.000 1.237 15 N HN 0.475 nan 8.380 nan 0.000 0.532 16 R N 1.540 122.048 120.500 0.014 0.000 2.670 16 R HA 0.649 4.988 4.340 -0.001 0.000 0.289 16 R C -1.145 175.171 176.300 0.027 0.000 0.965 16 R CA -0.833 55.289 56.100 0.037 0.000 0.899 16 R CB 2.233 32.564 30.300 0.052 0.000 1.173 16 R HN 0.167 nan 8.270 nan 0.000 0.456 17 V N 3.125 123.087 119.914 0.079 0.000 2.623 17 V HA 0.353 4.472 4.120 -0.001 0.000 0.304 17 V C -0.662 175.534 176.094 0.171 0.000 1.054 17 V CA -0.769 61.570 62.300 0.065 0.000 0.882 17 V CB 2.112 33.945 31.823 0.017 0.000 1.002 17 V HN 0.725 nan 8.190 nan 0.000 0.424 18 H N 5.153 124.182 119.070 -0.068 0.000 2.511 18 H HA 0.633 5.188 4.556 -0.001 0.000 0.328 18 H C -1.355 173.894 175.328 -0.133 0.000 1.044 18 H CA -0.873 55.107 56.048 -0.113 0.000 1.212 18 H CB 2.171 31.954 29.762 0.034 0.000 1.428 18 H HN 0.247 nan 8.280 nan 0.000 0.483 19 L N 4.093 125.228 121.223 -0.147 0.000 2.436 19 L HA 0.399 4.738 4.340 -0.001 0.000 0.268 19 L C -1.136 175.655 176.870 -0.132 0.000 0.974 19 L CA -0.503 54.241 54.840 -0.159 0.000 0.826 19 L CB 2.085 43.993 42.059 -0.253 0.000 1.291 19 L HN 0.546 nan 8.230 nan 0.000 0.406 20 L N 2.974 124.198 121.223 0.001 0.000 2.409 20 L HA 0.947 5.286 4.340 -0.001 0.000 0.272 20 L C -0.397 176.514 176.870 0.069 0.000 0.980 20 L CA 0.106 55.026 54.840 0.133 0.000 0.826 20 L CB 1.745 43.997 42.059 0.322 0.000 1.268 20 L HN 0.711 nan 8.230 nan 0.000 0.407 21 G N 3.929 112.767 108.800 0.063 0.000 2.489 21 G HA2 0.385 4.344 3.960 -0.001 0.000 0.305 21 G HA3 0.385 4.344 3.960 -0.001 0.000 0.305 21 G C -1.860 173.060 174.900 0.034 0.000 1.311 21 G CA -0.970 44.140 45.100 0.016 0.000 0.813 21 G HN 0.488 nan 8.290 nan 0.000 0.480 22 R N -0.321 120.180 120.500 0.003 0.000 2.407 22 R HA 0.554 4.893 4.340 -0.001 0.000 0.303 22 R C -0.369 175.962 176.300 0.052 0.000 0.981 22 R CA -0.630 55.488 56.100 0.030 0.000 0.905 22 R CB 2.181 32.496 30.300 0.026 0.000 1.099 22 R HN 0.277 nan 8.270 nan 0.000 0.459 23 V N 2.479 122.441 119.914 0.080 0.000 2.572 23 V HA 0.046 4.165 4.120 -0.001 0.000 0.291 23 V C 1.380 177.605 176.094 0.218 0.000 1.039 23 V CA 0.593 62.979 62.300 0.145 0.000 1.055 23 V CB 1.358 33.202 31.823 0.035 0.000 0.969 23 V HN 1.100 nan 8.190 nan 0.000 0.482 24 G N 3.940 112.971 108.800 0.385 0.000 2.492 24 G HA2 0.135 4.095 3.960 -0.001 0.000 0.214 24 G HA3 0.135 4.095 3.960 -0.001 0.000 0.214 24 G C 0.372 175.403 174.900 0.219 0.000 1.147 24 G CA 0.459 45.846 45.100 0.479 0.000 0.809 24 G HN 0.767 nan 8.290 nan 0.000 0.533 25 Q N -0.375 119.529 119.800 0.173 0.000 2.511 25 Q HA 0.386 4.725 4.340 -0.001 0.000 0.289 25 Q C -1.927 174.126 176.000 0.088 0.000 1.021 25 Q CA -1.029 54.832 55.803 0.095 0.000 0.785 25 Q CB 1.327 30.103 28.738 0.062 0.000 1.472 25 Q HN -0.040 nan 8.270 nan 0.000 0.411 26 D N 3.201 123.632 120.400 0.051 0.000 2.417 26 D HA 0.134 4.774 4.640 -0.001 0.000 0.250 26 D C -1.944 174.406 176.300 0.085 0.000 1.166 26 D CA -0.698 53.320 54.000 0.030 0.000 0.881 26 D CB 0.765 41.567 40.800 0.004 0.000 1.164 26 D HN 0.372 nan 8.370 nan 0.000 0.467 27 P HA -0.015 nan 4.420 nan 0.000 0.266 27 P C -0.408 177.074 177.300 0.303 0.000 1.195 27 P CA -0.164 63.087 63.100 0.252 0.000 0.768 27 P CB 0.866 32.742 31.700 0.293 0.000 0.838 28 V N 4.854 124.903 119.914 0.226 0.000 2.398 28 V HA 0.210 4.330 4.120 -0.001 0.000 0.286 28 V C 0.734 176.818 176.094 -0.017 0.000 1.026 28 V CA -0.805 61.571 62.300 0.126 0.000 0.868 28 V CB 1.459 33.315 31.823 0.054 0.000 0.982 28 V HN 0.464 nan 8.190 nan 0.000 0.443 29 L N 5.193 126.283 121.223 -0.223 0.000 2.385 29 L HA 0.388 4.728 4.340 -0.001 0.000 0.281 29 L C 0.383 177.123 176.870 -0.217 0.000 1.106 29 L CA -0.253 54.340 54.840 -0.412 0.000 0.856 29 L CB 0.593 42.208 42.059 -0.740 0.000 1.186 29 L HN 0.589 nan 8.230 nan 0.000 0.453 30 R N 3.253 123.645 120.500 -0.181 0.000 2.207 30 R HA 0.237 4.576 4.340 -0.001 0.000 0.334 30 R C -0.615 175.615 176.300 -0.116 0.000 1.013 30 R CA -0.263 55.760 56.100 -0.129 0.000 0.858 30 R CB 0.640 30.866 30.300 -0.124 0.000 1.094 30 R HN 0.403 nan 8.270 nan 0.000 0.457 31 Q N 3.723 123.471 119.800 -0.086 0.000 3.484 31 Q HA 0.275 4.614 4.340 -0.001 0.000 0.255 31 Q C -1.585 174.390 176.000 -0.042 0.000 0.909 31 Q CA -0.369 55.397 55.803 -0.061 0.000 0.774 31 Q CB 0.973 29.671 28.738 -0.066 0.000 1.431 31 Q HN 0.409 nan 8.270 nan 0.000 0.423 32 V N 4.033 123.926 119.914 -0.035 0.000 2.686 32 V HA 0.156 4.276 4.120 -0.001 0.000 0.295 32 V C 1.240 177.324 176.094 -0.017 0.000 1.055 32 V CA 0.584 62.868 62.300 -0.027 0.000 1.050 32 V CB 1.105 32.911 31.823 -0.029 0.000 0.984 32 V HN 0.923 nan 8.190 nan 0.000 0.482 33 E N 3.621 123.812 120.200 -0.015 0.000 4.115 33 E HA -0.351 3.998 4.350 -0.001 0.000 0.209 33 E C 0.966 177.561 176.600 -0.008 0.000 1.290 33 E CA 2.223 58.617 56.400 -0.010 0.000 2.168 33 E CB -1.445 28.251 29.700 -0.007 0.000 1.888 33 E HN 1.619 nan 8.360 nan 0.000 0.272 34 G N 2.587 111.385 108.800 -0.003 0.000 5.473 34 G HA2 0.205 4.164 3.960 -0.001 0.000 0.206 34 G HA3 0.205 4.164 3.960 -0.001 0.000 0.206 34 G C 0.021 174.925 174.900 0.007 0.000 0.904 34 G CA 0.219 45.319 45.100 -0.000 0.000 0.697 34 G HN 0.527 nan 8.290 nan 0.000 0.279 35 K N 0.312 120.720 120.400 0.013 0.000 2.362 35 K HA 0.273 4.592 4.320 -0.001 0.000 0.245 35 K C 0.166 176.793 176.600 0.045 0.000 1.040 35 K CA -0.462 55.843 56.287 0.031 0.000 0.961 35 K CB 0.103 32.628 32.500 0.042 0.000 1.252 35 K HN 0.256 nan 8.250 nan 0.000 0.503 36 N N 1.237 119.985 118.700 0.081 0.000 2.420 36 N HA 0.184 4.923 4.740 -0.001 0.000 0.262 36 N C -2.231 173.369 175.510 0.150 0.000 1.144 36 N CA -1.242 51.877 53.050 0.114 0.000 0.952 36 N CB 0.354 38.920 38.487 0.132 0.000 1.081 36 N HN 0.353 nan 8.380 nan 0.000 0.480 37 P HA 0.013 nan 4.420 nan 0.000 0.269 37 P C -0.674 176.536 177.300 -0.149 0.000 1.215 37 P CA -0.289 62.789 63.100 -0.036 0.000 0.780 37 P CB 1.032 32.698 31.700 -0.056 0.000 0.898 38 V N 0.654 120.402 119.914 -0.276 0.000 2.962 38 V HA 0.480 4.600 4.120 -0.001 0.000 0.313 38 V C 0.089 176.006 176.094 -0.295 0.000 1.099 38 V CA -0.615 61.397 62.300 -0.479 0.000 0.971 38 V CB 2.037 33.446 31.823 -0.690 0.000 1.028 38 V HN 0.480 nan 8.190 nan 0.000 0.430 39 T N 5.038 119.452 114.554 -0.232 0.000 2.788 39 T HA 0.589 4.938 4.350 -0.001 0.000 0.296 39 T C -0.430 174.239 174.700 -0.052 0.000 1.009 39 T CA -0.172 61.896 62.100 -0.054 0.000 0.949 39 T CB 0.393 69.334 68.868 0.122 0.000 0.946 39 T HN 0.392 nan 8.240 nan 0.000 0.453 40 I N 5.762 126.320 120.570 -0.020 0.000 2.336 40 I HA 0.552 4.722 4.170 -0.001 0.000 0.292 40 I C -0.333 175.844 176.117 0.099 0.000 0.991 40 I CA -0.869 60.381 61.300 -0.084 0.000 1.227 40 I CB 0.497 38.452 38.000 -0.075 0.000 1.366 40 I HN 0.562 nan 8.210 nan 0.000 0.466 41 F N 2.468 122.435 119.950 0.030 0.000 2.675 41 F HA 0.792 5.318 4.527 -0.001 0.000 0.324 41 F C -0.125 175.730 175.800 0.090 0.000 1.106 41 F CA -1.269 56.767 58.000 0.059 0.000 0.970 41 F CB 1.109 40.148 39.000 0.065 0.000 1.385 41 F HN 0.375 nan 8.300 nan 0.000 0.489 42 S N 0.861 116.778 115.700 0.362 0.000 2.503 42 S HA 0.795 5.265 4.470 -0.001 0.000 0.301 42 S C -1.449 173.433 174.600 0.469 0.000 1.087 42 S CA -0.644 57.769 58.200 0.356 0.000 1.042 42 S CB 1.825 65.244 63.200 0.366 0.000 1.043 42 S HN 0.922 nan 8.310 nan 0.000 0.489 43 L N 2.470 123.924 121.223 0.385 0.000 2.329 43 L HA 0.811 5.150 4.340 -0.001 0.000 0.279 43 L C -0.149 176.735 176.870 0.023 0.000 1.014 43 L CA -0.469 54.504 54.840 0.222 0.000 0.814 43 L CB 1.616 43.744 42.059 0.115 0.000 1.257 43 L HN 1.011 nan 8.230 nan 0.000 0.424 44 A N 3.202 125.859 122.820 -0.271 0.000 2.260 44 A HA 0.669 4.989 4.320 -0.001 0.000 0.308 44 A C -0.238 177.150 177.584 -0.328 0.000 1.254 44 A CA -0.274 51.344 52.037 -0.697 0.000 0.874 44 A CB 0.479 18.901 19.000 -0.964 0.000 1.153 44 A HN 0.657 nan 8.150 nan 0.000 0.527 45 T N 3.539 117.946 114.554 -0.244 0.000 2.823 45 T HA 0.444 4.793 4.350 -0.001 0.000 0.279 45 T C -0.105 174.537 174.700 -0.096 0.000 0.998 45 T CA -0.649 61.387 62.100 -0.106 0.000 0.994 45 T CB 0.563 69.426 68.868 -0.008 0.000 0.960 45 T HN 0.772 nan 8.240 nan 0.000 0.448 46 N N 2.165 120.830 118.700 -0.059 0.000 2.518 46 N HA 0.667 5.406 4.740 -0.001 0.000 0.284 46 N C -0.820 174.698 175.510 0.012 0.000 1.230 46 N CA -0.684 52.341 53.050 -0.040 0.000 0.941 46 N CB 1.694 40.148 38.487 -0.054 0.000 1.219 46 N HN 0.518 nan 8.380 nan 0.000 0.560 47 E N 0.638 120.849 120.200 0.019 0.000 2.428 47 E HA 0.226 4.575 4.350 -0.001 0.000 0.307 47 E C -1.623 174.970 176.600 -0.011 0.000 0.902 47 E CA -0.162 56.285 56.400 0.078 0.000 0.799 47 E CB 0.625 30.445 29.700 0.199 0.000 1.351 47 E HN 0.444 nan 8.360 nan 0.000 0.392 48 M N 3.105 122.686 119.600 -0.032 0.000 2.233 48 M HA 0.448 4.927 4.480 -0.001 0.000 0.355 48 M C -0.638 175.699 176.300 0.061 0.000 1.191 48 M CA -0.570 54.642 55.300 -0.146 0.000 1.101 48 M CB 0.845 33.390 32.600 -0.093 0.000 1.592 48 M HN 0.339 nan 8.290 nan 0.000 0.461 49 W N 2.660 123.965 121.300 0.008 0.000 2.391 49 W HA 0.514 5.173 4.660 -0.001 0.000 0.311 49 W C -0.051 176.472 176.519 0.007 0.000 1.087 49 W CA -0.793 56.557 57.345 0.009 0.000 1.209 49 W CB 0.206 29.672 29.460 0.010 0.000 1.273 49 W HN 0.597 nan 8.180 nan 0.000 0.482 50 R N 2.380 123.006 120.500 0.210 0.000 2.265 50 R HA 0.592 4.932 4.340 -0.001 0.000 0.328 50 R C -0.543 175.823 176.300 0.110 0.000 0.969 50 R CA 0.188 56.364 56.100 0.125 0.000 0.832 50 R CB 0.986 31.334 30.300 0.080 0.000 1.139 50 R HN 0.532 nan 8.270 nan 0.000 0.457 62 V N 2.706 122.605 119.914 -0.024 0.000 2.235 62 V HA 0.526 4.645 4.120 -0.001 0.000 0.266 62 V C 0.083 176.105 176.094 -0.120 0.000 1.055 62 V CA -0.514 61.748 62.300 -0.062 0.000 0.844 62 V CB 0.875 32.668 31.823 -0.051 0.000 1.097 62 V HN 0.501 nan 8.190 nan 0.000 0.453 63 S N 4.380 119.967 115.700 -0.188 0.000 2.498 63 S HA 0.663 5.132 4.470 -0.001 0.000 0.317 63 S C -0.429 173.693 174.600 -0.797 0.000 1.090 63 S CA -0.719 57.253 58.200 -0.380 0.000 1.089 63 S CB 1.021 64.077 63.200 -0.241 0.000 0.997 63 S HN 0.693 nan 8.310 nan 0.000 0.470 64 Q N 3.366 122.711 119.800 -0.759 0.000 2.378 64 Q HA 0.624 4.963 4.340 -0.001 0.000 0.276 64 Q C -1.058 174.539 176.000 -0.672 0.000 1.083 64 Q CA -1.031 54.329 55.803 -0.739 0.000 0.856 64 Q CB 1.624 30.162 28.738 -0.335 0.000 1.383 64 Q HN 0.643 nan 8.270 nan 0.000 0.458 65 K N -0.304 119.912 120.400 -0.307 0.000 2.527 65 K HA 0.474 4.793 4.320 -0.001 0.000 0.260 65 K C -1.709 174.915 176.600 0.039 0.000 0.937 65 K CA -0.323 55.984 56.287 0.033 0.000 0.826 65 K CB 2.559 35.326 32.500 0.445 0.000 1.359 65 K HN 0.700 nan 8.250 nan 0.000 0.434 66 T N 1.557 116.145 114.554 0.057 0.000 2.881 66 T HA 0.397 4.747 4.350 -0.001 0.000 0.291 66 T C -1.258 173.423 174.700 -0.031 0.000 0.990 66 T CA -0.273 61.811 62.100 -0.027 0.000 0.976 66 T CB 1.155 69.987 68.868 -0.060 0.000 0.970 66 T HN 0.519 nan 8.240 nan 0.000 0.438 67 T N 4.956 119.458 114.554 -0.087 0.000 2.829 67 T HA 0.504 4.853 4.350 -0.001 0.000 0.282 67 T C -0.950 173.634 174.700 -0.194 0.000 0.990 67 T CA -0.363 61.705 62.100 -0.054 0.000 1.028 67 T CB 0.585 69.461 68.868 0.014 0.000 0.951 67 T HN 0.602 nan 8.240 nan 0.000 0.460 68 W N 2.511 123.812 121.300 0.001 0.000 2.329 68 W HA 0.400 5.060 4.660 -0.000 0.000 0.312 68 W C -0.101 176.373 176.519 -0.074 0.000 1.054 68 W CA -0.704 56.667 57.345 0.044 0.000 1.245 68 W CB 0.599 30.083 29.460 0.040 0.000 1.255 68 W HN 0.673 nan 8.180 nan 0.000 0.436 69 H N 1.475 120.674 119.070 0.215 0.000 2.488 69 H HA 0.320 4.876 4.556 -0.001 0.000 0.322 69 H C -0.086 175.310 175.328 0.112 0.000 1.078 69 H CA -0.998 55.122 56.048 0.120 0.000 1.260 69 H CB 1.097 30.886 29.762 0.046 0.000 1.425 69 H HN 0.243 nan 8.280 nan 0.000 0.471 70 R N 3.990 124.567 120.500 0.129 0.000 2.220 70 R HA 0.179 4.519 4.340 -0.001 0.000 0.340 70 R C -0.809 175.461 176.300 -0.049 0.000 1.076 70 R CA -0.543 55.583 56.100 0.043 0.000 0.920 70 R CB -0.085 30.226 30.300 0.018 0.000 1.062 70 R HN 0.463 nan 8.270 nan 0.000 0.469 71 I N 2.563 123.024 120.570 -0.181 0.000 2.440 71 I HA 0.210 4.379 4.170 -0.001 0.000 0.294 71 I C 0.160 175.984 176.117 -0.487 0.000 0.995 71 I CA -0.255 60.804 61.300 -0.402 0.000 1.306 71 I CB 1.652 39.209 38.000 -0.739 0.000 1.407 71 I HN 0.552 nan 8.210 nan 0.000 0.501 72 S N 4.623 120.111 115.700 -0.352 0.000 2.519 72 S HA 0.575 5.045 4.470 -0.001 0.000 0.309 72 S C -0.416 174.027 174.600 -0.263 0.000 1.100 72 S CA -0.543 57.475 58.200 -0.303 0.000 1.059 72 S CB 1.951 65.055 63.200 -0.161 0.000 1.008 72 S HN 0.286 nan 8.310 nan 0.000 0.478 73 V N 4.957 124.702 119.914 -0.281 0.000 2.284 73 V HA 0.461 4.580 4.120 -0.001 0.000 0.274 73 V C -0.753 175.232 176.094 -0.181 0.000 1.023 73 V CA -0.516 61.711 62.300 -0.122 0.000 0.808 73 V CB -0.374 31.471 31.823 0.037 0.000 1.035 73 V HN 0.719 nan 8.190 nan 0.000 0.445 74 F N 2.787 122.732 119.950 -0.010 0.000 2.380 74 F HA 0.770 5.296 4.527 -0.000 0.000 0.319 74 F C 0.889 176.694 175.800 0.009 0.000 1.113 74 F CA -0.738 57.260 58.000 -0.003 0.000 1.056 74 F CB 0.748 39.740 39.000 -0.012 0.000 1.289 74 F HN 0.389 nan 8.300 nan 0.000 0.515 75 R N -0.235 120.403 120.500 0.230 0.000 1.003 75 R HA -0.103 4.237 4.340 -0.001 0.000 0.430 75 R C -2.620 173.738 176.300 0.097 0.000 1.337 75 R CA -0.422 55.755 56.100 0.128 0.000 0.854 75 R CB -1.203 29.155 30.300 0.096 0.000 2.862 75 R HN 0.317 nan 8.270 nan 0.000 0.516 76 P HA -0.173 nan 4.420 nan 0.000 0.221 76 P C 1.233 178.569 177.300 0.060 0.000 1.145 76 P CA 1.801 64.939 63.100 0.062 0.000 0.795 76 P CB 0.246 31.977 31.700 0.051 0.000 0.775 77 G N -0.150 108.685 108.800 0.059 0.000 2.605 77 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.215 77 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.215 77 G C 1.406 176.346 174.900 0.067 0.000 1.279 77 G CA 0.231 45.364 45.100 0.056 0.000 0.831 77 G HN 0.194 nan 8.290 nan 0.000 0.560 78 L N 0.358 121.623 121.223 0.071 0.000 2.275 78 L HA 0.011 4.351 4.340 -0.001 0.000 0.215 78 L C 2.968 179.904 176.870 0.109 0.000 1.119 78 L CA 0.657 55.548 54.840 0.085 0.000 0.790 78 L CB -0.217 41.891 42.059 0.081 0.000 0.919 78 L HN 0.273 nan 8.230 nan 0.000 0.443 79 R N 0.294 120.852 120.500 0.096 0.000 2.080 79 R HA -0.209 4.131 4.340 -0.001 0.000 0.236 79 R C 1.744 178.130 176.300 0.143 0.000 1.137 79 R CA 2.240 58.396 56.100 0.093 0.000 0.943 79 R CB -0.178 30.147 30.300 0.042 0.000 0.846 79 R HN 0.380 nan 8.270 nan 0.000 0.431 80 D N -0.241 120.238 120.400 0.132 0.000 2.144 80 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 80 D C 1.985 178.397 176.300 0.188 0.000 0.978 80 D CA 1.155 55.258 54.000 0.171 0.000 0.833 80 D CB -0.048 40.824 40.800 0.120 0.000 0.961 80 D HN 0.177 nan 8.370 nan 0.000 0.470 81 V N 1.571 121.587 119.914 0.170 0.000 2.453 81 V HA -0.128 3.992 4.120 -0.001 0.000 0.247 81 V C 2.598 178.816 176.094 0.207 0.000 1.048 81 V CA 1.497 63.926 62.300 0.214 0.000 1.049 81 V CB -0.772 31.129 31.823 0.130 0.000 0.672 81 V HN 0.142 nan 8.190 nan 0.000 0.457 82 A N -0.620 122.296 122.820 0.160 0.000 1.898 82 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 82 A C 2.198 179.841 177.584 0.098 0.000 1.181 82 A CA 1.804 53.911 52.037 0.117 0.000 0.620 82 A CB -0.731 18.422 19.000 0.255 0.000 0.819 82 A HN 0.565 nan 8.150 nan 0.000 0.442 83 Y N 0.197 120.526 120.300 0.049 0.000 2.181 83 Y HA -0.179 4.370 4.550 -0.002 0.000 0.288 83 Y C 2.420 178.298 175.900 -0.037 0.000 1.146 83 Y CA 2.243 60.352 58.100 0.014 0.000 1.164 83 Y CB -0.371 38.099 38.460 0.017 0.000 0.982 83 Y HN 0.326 nan 8.280 nan 0.000 0.515 84 Q N -1.583 118.051 119.800 -0.277 0.000 2.163 84 Q HA -0.053 4.287 4.340 -0.001 0.000 0.198 84 Q C 1.793 177.511 176.000 -0.470 0.000 0.954 84 Q CA 1.631 57.154 55.803 -0.465 0.000 0.851 84 Q CB -0.370 28.129 28.738 -0.399 0.000 0.928 84 Q HN 0.630 nan 8.270 nan 0.000 0.459 85 Y N -1.417 118.787 120.300 -0.160 0.000 2.476 85 Y HA 0.171 4.721 4.550 -0.000 0.000 0.283 85 Y C 0.412 176.212 175.900 -0.168 0.000 1.109 85 Y CA -0.200 57.816 58.100 -0.140 0.000 1.246 85 Y CB 0.621 39.018 38.460 -0.104 0.000 1.068 85 Y HN -0.238 nan 8.280 nan 0.000 0.552 86 V N 3.225 123.093 119.914 -0.077 0.000 2.470 86 V HA 0.111 4.230 4.120 -0.001 0.000 0.276 86 V C 0.059 176.042 176.094 -0.184 0.000 1.040 86 V CA -0.305 61.870 62.300 -0.208 0.000 1.008 86 V CB 0.456 31.990 31.823 -0.482 0.000 0.990 86 V HN 0.069 nan 8.190 nan 0.000 0.477 87 K N 3.685 124.009 120.400 -0.126 0.000 2.352 87 K HA 0.439 4.758 4.320 -0.001 0.000 0.240 87 K C -0.314 176.255 176.600 -0.051 0.000 1.017 87 K CA -1.093 55.142 56.287 -0.085 0.000 0.851 87 K CB 1.977 34.442 32.500 -0.059 0.000 1.261 87 K HN 0.533 nan 8.250 nan 0.000 0.451 88 K N 0.233 120.624 120.400 -0.016 0.000 2.451 88 K HA 0.085 4.404 4.320 -0.001 0.000 0.280 88 K C 0.585 177.200 176.600 0.026 0.000 1.020 88 K CA 1.382 57.683 56.287 0.024 0.000 1.008 88 K CB -0.049 32.473 32.500 0.036 0.000 0.917 88 K HN 0.765 nan 8.250 nan 0.000 0.478 89 G N 2.272 111.101 108.800 0.048 0.000 2.194 89 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.236 89 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.236 89 G C -0.183 174.737 174.900 0.033 0.000 0.987 89 G CA 0.145 45.274 45.100 0.047 0.000 0.635 89 G HN 0.615 nan 8.290 nan 0.000 0.520 90 S N 1.247 116.953 115.700 0.010 0.000 2.531 90 S HA 0.450 4.920 4.470 -0.001 0.000 0.279 90 S C 0.761 175.372 174.600 0.018 0.000 1.305 90 S CA -0.292 57.908 58.200 0.000 0.000 1.058 90 S CB 0.946 64.116 63.200 -0.050 0.000 0.899 90 S HN 0.460 nan 8.310 nan 0.000 0.493 91 R N 2.337 122.878 120.500 0.068 0.000 2.389 91 R HA 0.387 4.726 4.340 -0.001 0.000 0.295 91 R C -0.509 175.785 176.300 -0.009 0.000 1.075 91 R CA -0.050 56.131 56.100 0.135 0.000 1.005 91 R CB 0.354 30.854 30.300 0.333 0.000 0.987 91 R HN 0.422 nan 8.270 nan 0.000 0.452 92 I N 3.245 123.750 120.570 -0.108 0.000 2.769 92 I HA 0.220 4.389 4.170 -0.001 0.000 0.298 92 I C -1.083 174.883 176.117 -0.252 0.000 1.128 92 I CA -0.941 60.181 61.300 -0.296 0.000 1.031 92 I CB 1.987 39.904 38.000 -0.138 0.000 1.235 92 I HN 0.571 nan 8.210 nan 0.000 0.423 93 Y N 7.017 127.021 120.300 -0.494 0.000 2.393 93 Y HA 0.748 5.297 4.550 -0.001 0.000 0.341 93 Y C -1.232 174.585 175.900 -0.138 0.000 0.988 93 Y CA -0.738 57.237 58.100 -0.208 0.000 1.078 93 Y CB 1.529 39.905 38.460 -0.140 0.000 1.203 93 Y HN 0.420 nan 8.280 nan 0.000 0.453 94 L N 1.866 122.564 121.223 -0.875 0.000 2.568 94 L HA 0.755 5.094 4.340 -0.001 0.000 0.257 94 L C -1.940 174.548 176.870 -0.638 0.000 1.024 94 L CA -0.988 53.510 54.840 -0.570 0.000 0.854 94 L CB 2.524 44.458 42.059 -0.207 0.000 1.460 94 L HN 0.618 nan 8.230 nan 0.000 0.409 95 E N 0.081 120.079 120.200 -0.336 0.000 2.272 95 E HA 0.800 5.149 4.350 -0.001 0.000 0.269 95 E C -0.644 175.912 176.600 -0.072 0.000 0.877 95 E CA -0.667 55.620 56.400 -0.188 0.000 0.755 95 E CB 2.353 31.967 29.700 -0.143 0.000 1.192 95 E HN 1.057 nan 8.360 nan 0.000 0.422 96 G N 1.601 110.385 108.800 -0.027 0.000 2.650 96 G HA2 0.533 4.492 3.960 -0.001 0.000 0.310 96 G HA3 0.533 4.492 3.960 -0.001 0.000 0.310 96 G C -1.612 173.289 174.900 0.002 0.000 1.270 96 G CA -0.885 44.209 45.100 -0.011 0.000 0.810 96 G HN 0.400 nan 8.290 nan 0.000 0.493 97 K N -0.619 119.775 120.400 -0.010 0.000 2.422 97 K HA 0.711 5.031 4.320 -0.001 0.000 0.251 97 K C -0.881 175.682 176.600 -0.062 0.000 0.933 97 K CA -0.885 55.388 56.287 -0.023 0.000 0.798 97 K CB 2.687 35.177 32.500 -0.015 0.000 1.238 97 K HN 0.371 nan 8.250 nan 0.000 0.428 98 I N 2.031 122.539 120.570 -0.104 0.000 2.436 98 I HA 0.068 4.237 4.170 -0.001 0.000 0.289 98 I C -0.619 175.323 176.117 -0.291 0.000 1.083 98 I CA -0.031 61.130 61.300 -0.232 0.000 1.372 98 I CB 0.404 38.208 38.000 -0.326 0.000 1.408 98 I HN 0.722 nan 8.210 nan 0.000 0.516 99 D N 6.127 126.368 120.400 -0.265 0.000 2.481 99 D HA 0.304 4.943 4.640 -0.001 0.000 0.246 99 D C -1.069 175.115 176.300 -0.193 0.000 1.109 99 D CA -0.418 53.479 54.000 -0.173 0.000 0.845 99 D CB 0.760 41.533 40.800 -0.044 0.000 1.160 99 D HN 0.183 nan 8.370 nan 0.000 0.534 100 Y N 1.828 122.149 120.300 0.036 0.000 2.377 100 Y HA 0.380 4.929 4.550 -0.001 0.000 0.330 100 Y C 1.530 177.465 175.900 0.058 0.000 1.108 100 Y CA -0.575 57.549 58.100 0.041 0.000 1.308 100 Y CB 1.545 40.020 38.460 0.023 0.000 1.216 100 Y HN 0.535 nan 8.280 nan 0.000 0.518 101 G N 3.886 112.818 108.800 0.221 0.000 2.985 101 G HA2 0.073 4.033 3.960 -0.001 0.000 0.282 101 G HA3 0.073 4.033 3.960 -0.001 0.000 0.282 101 G C -0.219 174.838 174.900 0.262 0.000 0.791 101 G CA -0.712 44.517 45.100 0.215 0.000 1.934 101 G HN 0.632 nan 8.290 nan 0.000 0.563 102 E N 2.080 122.388 120.200 0.179 0.000 1.944 102 E HA 0.078 4.428 4.350 -0.001 0.000 0.272 102 E C -0.912 175.761 176.600 0.121 0.000 1.195 102 E CA -0.726 55.727 56.400 0.089 0.000 0.926 102 E CB -0.079 29.651 29.700 0.049 0.000 1.051 102 E HN 0.596 nan 8.360 nan 0.000 0.404 103 Y N 1.979 122.296 120.300 0.028 0.000 2.377 103 Y HA 0.494 5.043 4.550 -0.001 0.000 0.339 103 Y C 0.222 176.129 175.900 0.012 0.000 1.011 103 Y CA -1.869 56.243 58.100 0.020 0.000 1.093 103 Y CB 1.099 39.572 38.460 0.021 0.000 1.201 103 Y HN 0.339 nan 8.280 nan 0.000 0.455 104 M N 3.448 123.093 119.600 0.075 0.000 2.227 104 M HA 0.357 4.836 4.480 -0.001 0.000 0.316 104 M C -0.876 175.462 176.300 0.064 0.000 1.144 104 M CA -0.021 55.281 55.300 0.003 0.000 1.121 104 M CB 0.991 33.603 32.600 0.021 0.000 1.440 104 M HN 1.014 nan 8.290 nan 0.000 0.473 105 D N 1.944 122.350 120.400 0.010 0.000 3.100 105 D HA 0.223 4.862 4.640 -0.001 0.000 0.197 105 D C -0.704 175.610 176.300 0.024 0.000 1.362 105 D CA -0.223 53.803 54.000 0.044 0.000 1.477 105 D CB 0.520 41.330 40.800 0.016 0.000 1.048 105 D HN 0.529 nan 8.370 nan 0.000 0.186 106 K N 0.880 121.283 120.400 0.006 0.000 2.478 106 K HA 0.348 4.667 4.320 -0.001 0.000 0.236 106 K C -0.184 176.411 176.600 -0.008 0.000 1.021 106 K CA -0.185 56.104 56.287 0.003 0.000 1.010 106 K CB 0.753 33.255 32.500 0.004 0.000 1.331 106 K HN 0.546 nan 8.250 nan 0.000 0.470 107 N N 1.271 119.966 118.700 -0.007 0.000 1.961 107 N HA -0.416 4.323 4.740 -0.001 0.000 0.215 107 N C 0.318 175.813 175.510 -0.024 0.000 0.579 107 N CA 1.929 54.971 53.050 -0.013 0.000 4.210 107 N CB -0.857 37.623 38.487 -0.013 0.000 0.734 107 N HN 0.746 nan 8.380 nan 0.000 0.239 108 N N 0.267 118.946 118.700 -0.036 0.000 2.327 108 N HA 0.489 5.229 4.740 -0.001 0.000 0.285 108 N C -0.345 175.116 175.510 -0.083 0.000 1.299 108 N CA -0.017 53.001 53.050 -0.054 0.000 0.944 108 N CB 0.684 39.138 38.487 -0.056 0.000 1.067 108 N HN 0.193 nan 8.380 nan 0.000 0.514 109 V N -1.793 118.050 119.914 -0.118 0.000 3.087 109 V HA 0.683 4.802 4.120 -0.001 0.000 0.306 109 V C -1.446 174.496 176.094 -0.253 0.000 1.187 109 V CA -0.616 61.571 62.300 -0.189 0.000 0.999 109 V CB 2.048 33.791 31.823 -0.132 0.000 1.049 109 V HN 0.897 nan 8.190 nan 0.000 0.431 110 R N 2.202 122.437 120.500 -0.442 0.000 2.739 110 R HA 0.640 4.979 4.340 -0.001 0.000 0.271 110 R C -0.974 175.100 176.300 -0.376 0.000 1.010 110 R CA -0.700 55.172 56.100 -0.381 0.000 0.897 110 R CB 1.931 32.033 30.300 -0.330 0.000 1.236 110 R HN 0.812 nan 8.270 nan 0.000 0.466 111 R N 1.107 121.548 120.500 -0.099 0.000 2.490 111 R HA 0.300 4.640 4.340 -0.001 0.000 0.278 111 R C -0.405 176.033 176.300 0.229 0.000 1.069 111 R CA -0.152 55.998 56.100 0.083 0.000 1.080 111 R CB 0.886 31.245 30.300 0.098 0.000 1.030 111 R HN 0.508 nan 8.270 nan 0.000 0.491 112 Q N 1.316 121.272 119.800 0.259 0.000 3.316 112 Q HA 0.261 4.600 4.340 -0.001 0.000 0.295 112 Q C -1.506 174.583 176.000 0.148 0.000 0.805 112 Q CA -0.260 55.673 55.803 0.217 0.000 0.914 112 Q CB 1.343 30.232 28.738 0.253 0.000 1.514 112 Q HN 0.786 nan 8.270 nan 0.000 0.387 113 A N 1.142 124.045 122.820 0.137 0.000 2.450 113 A HA 0.519 4.838 4.320 -0.001 0.000 0.255 113 A C 0.208 177.801 177.584 0.015 0.000 1.096 113 A CA 0.340 52.419 52.037 0.071 0.000 0.778 113 A CB 0.233 19.280 19.000 0.077 0.000 1.031 113 A HN 0.490 nan 8.150 nan 0.000 0.494 114 T N -0.127 114.414 114.554 -0.022 0.000 2.924 114 T HA 0.637 4.987 4.350 -0.001 0.000 0.291 114 T C -0.187 174.480 174.700 -0.054 0.000 1.045 114 T CA -0.635 61.449 62.100 -0.026 0.000 1.015 114 T CB 1.501 70.365 68.868 -0.006 0.000 1.103 114 T HN 0.417 nan 8.240 nan 0.000 0.496 115 T N 2.449 116.980 114.554 -0.039 0.000 2.733 115 T HA 0.425 4.775 4.350 -0.001 0.000 0.294 115 T C 0.190 174.864 174.700 -0.042 0.000 0.956 115 T CA -0.522 61.554 62.100 -0.040 0.000 0.987 115 T CB -0.094 68.763 68.868 -0.018 0.000 0.920 115 T HN 0.484 nan 8.240 nan 0.000 0.470 116 I N 4.945 125.509 120.570 -0.010 0.000 2.291 116 I HA 0.262 4.431 4.170 -0.001 0.000 0.292 116 I C 0.592 176.722 176.117 0.023 0.000 1.064 116 I CA -0.538 60.787 61.300 0.041 0.000 1.269 116 I CB 0.438 38.492 38.000 0.090 0.000 1.418 116 I HN 0.486 nan 8.210 nan 0.000 0.485 117 I N 5.348 125.918 120.570 0.001 0.000 2.710 117 I HA -0.029 4.140 4.170 -0.001 0.000 0.286 117 I C 1.249 177.388 176.117 0.037 0.000 1.181 117 I CA 0.442 61.746 61.300 0.007 0.000 1.430 117 I CB 1.061 39.067 38.000 0.010 0.000 1.367 117 I HN 0.711 nan 8.210 nan 0.000 0.577 118 A N 4.294 127.127 122.820 0.021 0.000 2.324 118 A HA 0.190 4.509 4.320 -0.001 0.000 0.220 118 A C 0.108 177.706 177.584 0.023 0.000 1.209 118 A CA 0.333 52.386 52.037 0.027 0.000 0.918 118 A CB 0.195 19.207 19.000 0.020 0.000 0.959 118 A HN 0.766 nan 8.150 nan 0.000 0.507 119 D N -0.744 119.663 120.400 0.011 0.000 2.747 119 D HA 0.194 4.833 4.640 -0.001 0.000 0.218 119 D C -1.932 174.366 176.300 -0.004 0.000 1.230 119 D CA -0.362 53.646 54.000 0.013 0.000 0.774 119 D CB 0.408 41.221 40.800 0.023 0.000 1.667 119 D HN 0.243 nan 8.370 nan 0.000 0.499 120 N N 3.102 121.807 118.700 0.009 0.000 2.258 120 N HA 0.550 5.289 4.740 -0.001 0.000 0.299 120 N C -0.685 174.816 175.510 -0.015 0.000 1.047 120 N CA -0.730 52.311 53.050 -0.015 0.000 0.814 120 N CB 2.283 40.760 38.487 -0.017 0.000 1.413 120 N HN 0.292 nan 8.380 nan 0.000 0.478 121 I N 2.720 123.279 120.570 -0.018 0.000 2.378 121 I HA 0.372 4.541 4.170 -0.001 0.000 0.291 121 I C -0.099 175.823 176.117 -0.325 0.000 0.992 121 I CA -0.793 60.448 61.300 -0.098 0.000 1.154 121 I CB 1.545 39.537 38.000 -0.013 0.000 1.315 121 I HN 0.338 nan 8.210 nan 0.000 0.448 122 I N 5.854 126.275 120.570 -0.249 0.000 2.395 122 I HA 0.146 4.315 4.170 -0.001 0.000 0.289 122 I C -0.359 175.629 176.117 -0.215 0.000 1.023 122 I CA -0.271 60.864 61.300 -0.275 0.000 1.350 122 I CB 0.745 38.644 38.000 -0.168 0.000 1.409 122 I HN 0.393 nan 8.210 nan 0.000 0.507 123 F N 7.945 127.891 119.950 -0.007 0.000 2.573 123 F HA 0.371 4.897 4.527 -0.001 0.000 0.349 123 F C 0.128 175.916 175.800 -0.019 0.000 1.213 123 F CA -0.652 57.340 58.000 -0.014 0.000 1.300 123 F CB -0.681 38.316 39.000 -0.005 0.000 1.661 123 F HN 0.262 nan 8.300 nan 0.000 0.616 124 L N 0.000 121.301 121.223 0.130 0.000 2.949 124 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 124 L CA 0.000 54.878 54.840 0.064 0.000 0.813 124 L CB 0.000 42.083 42.059 0.040 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502