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 2eks_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSVSPGERAT LScRASQSIG NNLHWYQQKP GQAPRLLIYY DATA SEQUENCE ASQSISGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ SNSWPYTFGG DATA SEQUENCE GTKVEIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.570 176.600 -0.050 0.000 1.382 1 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 1 E CB 0.000 29.626 29.700 -0.124 0.000 0.812 2 I N 1.630 122.171 120.570 -0.049 0.000 2.496 2 I HA 0.161 4.319 4.170 -0.021 0.000 0.285 2 I C -0.196 175.901 176.117 -0.032 0.000 1.080 2 I CA -0.813 60.470 61.300 -0.028 0.000 1.404 2 I CB 1.089 39.077 38.000 -0.021 0.000 1.403 2 I HN 0.294 nan 8.210 nan 0.000 0.539 3 V N 7.577 127.483 119.914 -0.013 0.000 2.383 3 V HA 0.279 4.386 4.120 -0.021 0.000 0.275 3 V C 0.321 176.418 176.094 0.005 0.000 1.036 3 V CA -0.512 61.785 62.300 -0.004 0.000 0.889 3 V CB 1.225 33.051 31.823 0.006 0.000 0.985 3 V HN 0.548 nan 8.190 nan 0.000 0.459 4 M N 4.138 123.740 119.600 0.004 0.000 2.129 4 M HA 0.429 4.897 4.480 -0.021 0.000 0.348 4 M C -0.122 176.203 176.300 0.041 0.000 1.116 4 M CA -0.155 55.149 55.300 0.008 0.000 1.022 4 M CB 1.100 33.684 32.600 -0.027 0.000 1.599 4 M HN 0.526 nan 8.290 nan 0.000 0.449 5 T N 3.698 118.284 114.554 0.054 0.000 2.786 5 T HA 0.514 4.852 4.350 -0.021 0.000 0.283 5 T C -0.072 174.682 174.700 0.091 0.000 0.992 5 T CA -0.639 61.503 62.100 0.069 0.000 0.954 5 T CB 1.653 70.558 68.868 0.062 0.000 0.934 5 T HN 0.501 nan 8.240 nan 0.000 0.440 6 Q N 1.631 121.493 119.800 0.103 0.000 2.257 6 Q HA 0.743 5.071 4.340 -0.021 0.000 0.262 6 Q C -0.484 175.585 176.000 0.116 0.000 0.997 6 Q CA -0.854 55.030 55.803 0.135 0.000 0.873 6 Q CB 1.807 30.638 28.738 0.155 0.000 1.312 6 Q HN 0.815 nan 8.270 nan 0.000 0.450 7 S N 0.577 116.353 115.700 0.128 0.000 2.533 7 S HA 0.647 5.105 4.470 -0.021 0.000 0.271 7 S C -2.884 171.769 174.600 0.089 0.000 1.143 7 S CA -1.276 56.979 58.200 0.093 0.000 0.891 7 S CB 2.059 65.305 63.200 0.076 0.000 1.105 7 S HN 0.362 nan 8.310 nan 0.000 0.468 8 P HA 0.433 nan 4.420 nan 0.000 0.279 8 P C 0.769 178.102 177.300 0.056 0.000 1.276 8 P CA -0.485 62.647 63.100 0.052 0.000 0.801 8 P CB 0.950 32.672 31.700 0.038 0.000 1.127 9 A N 0.608 123.455 122.820 0.046 0.000 1.969 9 A HA 0.041 4.349 4.320 -0.021 0.000 0.218 9 A C 0.921 178.527 177.584 0.037 0.000 1.169 9 A CA 1.490 53.551 52.037 0.041 0.000 0.635 9 A CB -0.936 18.085 19.000 0.035 0.000 0.810 9 A HN 0.612 nan 8.150 nan 0.000 0.445 10 T N -0.576 113.999 114.554 0.036 0.000 2.886 10 T HA 0.540 4.878 4.350 -0.021 0.000 0.292 10 T C -1.466 173.257 174.700 0.038 0.000 1.012 10 T CA -0.299 61.823 62.100 0.036 0.000 0.982 10 T CB 1.665 70.547 68.868 0.024 0.000 1.018 10 T HN 0.194 nan 8.240 nan 0.000 0.451 11 L N 3.052 124.305 121.223 0.049 0.000 2.406 11 L HA 0.602 4.930 4.340 -0.021 0.000 0.270 11 L C -0.504 176.400 176.870 0.057 0.000 0.982 11 L CA -0.207 54.660 54.840 0.045 0.000 0.843 11 L CB 1.630 43.711 42.059 0.038 0.000 1.225 11 L HN 0.592 nan 8.230 nan 0.000 0.412 12 S N 3.955 119.677 115.700 0.037 0.000 2.465 12 S HA 0.712 5.169 4.470 -0.021 0.000 0.279 12 S C -0.406 174.231 174.600 0.061 0.000 1.201 12 S CA -0.518 57.700 58.200 0.031 0.000 1.053 12 S CB 1.066 64.268 63.200 0.003 0.000 0.953 12 S HN 0.413 nan 8.310 nan 0.000 0.488 13 V N 2.753 122.743 119.914 0.127 0.000 2.709 13 V HA 0.413 4.521 4.120 -0.021 0.000 0.308 13 V C -0.058 176.159 176.094 0.204 0.000 1.062 13 V CA -0.840 61.554 62.300 0.157 0.000 0.901 13 V CB 2.245 34.177 31.823 0.181 0.000 1.003 13 V HN 0.819 nan 8.190 nan 0.000 0.425 14 S N 5.139 120.911 115.700 0.120 0.000 2.537 14 S HA 0.439 4.897 4.470 -0.021 0.000 0.275 14 S C -2.527 172.146 174.600 0.122 0.000 1.272 14 S CA -0.976 57.294 58.200 0.117 0.000 1.050 14 S CB 1.206 64.439 63.200 0.056 0.000 0.961 14 S HN 0.577 nan 8.310 nan 0.000 0.496 15 P HA 0.125 nan 4.420 nan 0.000 0.260 15 P C 0.963 178.271 177.300 0.014 0.000 1.172 15 P CA 1.172 64.318 63.100 0.076 0.000 0.760 15 P CB 0.148 31.906 31.700 0.097 0.000 0.773 16 G N 1.922 110.703 108.800 -0.032 0.000 2.232 16 G HA2 -0.230 3.717 3.960 -0.021 0.000 0.226 16 G HA3 -0.230 3.717 3.960 -0.021 0.000 0.226 16 G C 0.258 175.129 174.900 -0.047 0.000 0.996 16 G CA -0.248 44.827 45.100 -0.042 0.000 0.626 16 G HN 0.574 nan 8.290 nan 0.000 0.509 17 E N 0.665 120.845 120.200 -0.034 0.000 2.373 17 E HA 0.482 4.820 4.350 -0.021 0.000 0.263 17 E C 0.756 177.316 176.600 -0.067 0.000 1.073 17 E CA -0.782 55.597 56.400 -0.035 0.000 0.894 17 E CB 0.466 30.162 29.700 -0.007 0.000 1.008 17 E HN 0.381 nan 8.360 nan 0.000 0.420 18 R N 1.309 121.768 120.500 -0.068 0.000 2.539 18 R HA 0.418 4.745 4.340 -0.021 0.000 0.275 18 R C -1.430 174.815 176.300 -0.091 0.000 1.077 18 R CA -0.097 55.948 56.100 -0.092 0.000 1.097 18 R CB 0.868 31.122 30.300 -0.078 0.000 1.018 18 R HN 0.422 nan 8.270 nan 0.000 0.483 19 A N 2.913 125.656 122.820 -0.128 0.000 2.343 19 A HA 0.427 4.734 4.320 -0.021 0.000 0.308 19 A C -1.109 176.384 177.584 -0.151 0.000 1.092 19 A CA -0.606 51.355 52.037 -0.128 0.000 0.751 19 A CB 1.874 20.780 19.000 -0.157 0.000 1.203 19 A HN 0.694 nan 8.150 nan 0.000 0.452 20 T N 3.356 117.841 114.554 -0.114 0.000 2.791 20 T HA 0.543 4.881 4.350 -0.021 0.000 0.288 20 T C -0.753 173.891 174.700 -0.094 0.000 0.999 20 T CA -0.135 61.898 62.100 -0.112 0.000 0.952 20 T CB 0.373 69.201 68.868 -0.068 0.000 0.938 20 T HN 0.369 nan 8.240 nan 0.000 0.444 21 L N 2.709 123.848 121.223 -0.141 0.000 2.329 21 L HA 0.619 4.947 4.340 -0.021 0.000 0.279 21 L C 0.395 177.306 176.870 0.068 0.000 1.014 21 L CA -0.211 54.593 54.840 -0.058 0.000 0.814 21 L CB 1.944 43.920 42.059 -0.138 0.000 1.257 21 L HN 0.547 nan 8.230 nan 0.000 0.424 22 S N 0.735 116.547 115.700 0.187 0.000 2.593 22 S HA 0.722 5.179 4.470 -0.021 0.000 0.297 22 S C -1.035 173.793 174.600 0.379 0.000 1.112 22 S CA -0.598 57.763 58.200 0.268 0.000 1.043 22 S CB 1.773 65.066 63.200 0.155 0.000 1.054 22 S HN 0.732 nan 8.310 nan 0.000 0.516 23 c N 3.606 122.441 118.600 0.391 0.000 2.701 23 c HA 0.765 5.323 4.570 -0.021 0.000 0.336 23 c C -1.224 173.020 174.090 0.257 0.000 1.123 23 c CA -0.707 55.780 56.329 0.264 0.000 1.326 23 c CB 0.393 42.956 42.510 0.089 0.000 1.833 23 c HN 1.101 nan 8.230 nan 0.000 0.473 24 R N 4.587 125.190 120.500 0.171 0.000 2.686 24 R HA 0.883 5.211 4.340 -0.021 0.000 0.286 24 R C -0.847 175.528 176.300 0.126 0.000 0.969 24 R CA -0.434 55.766 56.100 0.167 0.000 0.898 24 R CB 1.689 32.054 30.300 0.109 0.000 1.183 24 R HN 0.867 nan 8.270 nan 0.000 0.456 25 A N 1.348 124.258 122.820 0.150 0.000 2.317 25 A HA 0.348 4.655 4.320 -0.021 0.000 0.327 25 A C 0.947 178.573 177.584 0.069 0.000 1.178 25 A CA -0.597 51.498 52.037 0.095 0.000 0.817 25 A CB 1.366 20.443 19.000 0.129 0.000 1.189 25 A HN 0.966 nan 8.150 nan 0.000 0.489 26 S N 1.161 116.886 115.700 0.042 0.000 2.469 26 S HA -0.073 4.385 4.470 -0.021 0.000 0.238 26 S C 0.612 175.232 174.600 0.033 0.000 0.998 26 S CA 1.288 59.508 58.200 0.032 0.000 0.957 26 S CB -0.557 62.655 63.200 0.019 0.000 0.764 26 S HN 0.945 nan 8.310 nan 0.000 0.514 27 Q N -0.404 119.420 119.800 0.041 0.000 2.534 27 Q HA 0.599 4.926 4.340 -0.021 0.000 0.290 27 Q C -0.996 175.041 176.000 0.062 0.000 0.991 27 Q CA -0.913 54.915 55.803 0.042 0.000 0.783 27 Q CB 1.142 29.899 28.738 0.031 0.000 1.470 27 Q HN -0.016 nan 8.270 nan 0.000 0.406 28 S N 0.705 116.441 115.700 0.060 0.000 2.546 28 S HA 0.163 4.620 4.470 -0.021 0.000 0.290 28 S C 0.600 175.255 174.600 0.092 0.000 1.290 28 S CA -0.198 58.050 58.200 0.081 0.000 1.069 28 S CB -0.219 63.015 63.200 0.056 0.000 0.846 28 S HN 0.604 nan 8.310 nan 0.000 0.495 29 I N 2.429 123.084 120.570 0.142 0.000 3.817 29 I HA 0.480 4.637 4.170 -0.021 0.000 0.325 29 I C 1.050 177.246 176.117 0.132 0.000 1.550 29 I CA -0.293 61.068 61.300 0.102 0.000 1.100 29 I CB -0.520 37.495 38.000 0.025 0.000 1.216 29 I HN 0.839 nan 8.210 nan 0.000 0.481 30 G N 4.129 113.027 108.800 0.163 0.000 2.620 30 G HA2 -0.446 3.501 3.960 -0.021 0.000 0.315 30 G HA3 -0.446 3.501 3.960 -0.021 0.000 0.315 30 G C 0.531 175.580 174.900 0.249 0.000 1.179 30 G CA 1.012 46.203 45.100 0.151 0.000 0.971 30 G HN 0.768 nan 8.290 nan 0.000 0.544 31 N N 1.168 119.972 118.700 0.173 0.000 2.238 31 N HA 0.101 4.828 4.740 -0.021 0.000 0.235 31 N C 0.114 175.680 175.510 0.093 0.000 1.209 31 N CA 0.198 53.369 53.050 0.201 0.000 0.879 31 N CB -0.213 38.355 38.487 0.136 0.000 1.136 31 N HN 0.465 nan 8.380 nan 0.000 0.517 32 N N 1.459 120.165 118.700 0.009 0.000 3.254 32 N HA 0.066 4.794 4.740 -0.021 0.000 0.308 32 N C -0.990 174.189 175.510 -0.552 0.000 1.281 32 N CA 0.030 53.018 53.050 -0.103 0.000 1.212 32 N CB 0.510 39.014 38.487 0.028 0.000 1.478 32 N HN 0.301 nan 8.380 nan 0.000 0.548 33 L N 1.914 122.633 121.223 -0.841 0.000 2.409 33 L HA 0.392 4.720 4.340 -0.021 0.000 0.272 33 L C -1.144 175.116 176.870 -1.016 0.000 0.980 33 L CA -0.407 53.819 54.840 -1.024 0.000 0.826 33 L CB 1.610 42.810 42.059 -1.431 0.000 1.268 33 L HN 0.303 nan 8.230 nan 0.000 0.407 34 H N 3.026 121.828 119.070 -0.446 0.000 2.622 34 H HA 0.345 4.891 4.556 -0.018 0.000 0.363 34 H C -1.494 173.637 175.328 -0.328 0.000 1.151 34 H CA -0.384 55.472 56.048 -0.319 0.000 1.184 34 H CB 1.532 31.106 29.762 -0.313 0.000 1.643 34 H HN 0.577 nan 8.280 nan 0.000 0.531 35 W N 1.787 123.070 121.300 -0.029 0.000 2.529 35 W HA 0.407 5.053 4.660 -0.023 0.000 0.321 35 W C -0.820 175.667 176.519 -0.055 0.000 1.047 35 W CA -0.485 56.902 57.345 0.071 0.000 1.216 35 W CB 0.990 30.508 29.460 0.096 0.000 1.357 35 W HN 0.425 nan 8.180 nan 0.000 0.489 36 Y N 1.086 121.644 120.300 0.430 0.000 2.524 36 Y HA 0.382 4.920 4.550 -0.020 0.000 0.344 36 Y C -0.095 175.907 175.900 0.170 0.000 1.012 36 Y CA -1.394 56.861 58.100 0.258 0.000 1.068 36 Y CB 2.132 40.732 38.460 0.233 0.000 1.249 36 Y HN 0.286 nan 8.280 nan 0.000 0.468 37 Q N 2.655 122.523 119.800 0.113 0.000 2.331 37 Q HA 0.369 4.697 4.340 -0.021 0.000 0.267 37 Q C -1.612 174.303 176.000 -0.142 0.000 1.006 37 Q CA -0.853 54.762 55.803 -0.314 0.000 0.818 37 Q CB 1.911 30.395 28.738 -0.424 0.000 1.276 37 Q HN 0.823 nan 8.270 nan 0.000 0.450 38 Q N 3.992 123.693 119.800 -0.164 0.000 2.309 38 Q HA 0.369 4.697 4.340 -0.021 0.000 0.270 38 Q C -1.439 174.527 176.000 -0.057 0.000 1.023 38 Q CA -0.509 55.270 55.803 -0.040 0.000 0.758 38 Q CB 1.444 30.232 28.738 0.083 0.000 1.247 38 Q HN 0.500 nan 8.270 nan 0.000 0.455 39 K N 3.881 124.259 120.400 -0.037 0.000 2.098 39 K HA 0.441 4.748 4.320 -0.021 0.000 0.261 39 K C -2.467 174.137 176.600 0.006 0.000 0.987 39 K CA -1.965 54.317 56.287 -0.008 0.000 0.916 39 K CB 0.901 33.403 32.500 0.002 0.000 1.039 39 K HN 0.450 nan 8.250 nan 0.000 0.455 40 P HA -0.128 nan 4.420 nan 0.000 0.261 40 P C 0.440 177.745 177.300 0.008 0.000 1.165 40 P CA 1.128 64.237 63.100 0.016 0.000 0.759 40 P CB 0.258 31.971 31.700 0.022 0.000 0.772 41 G N 1.614 110.415 108.800 0.001 0.000 2.175 41 G HA2 -0.286 3.662 3.960 -0.021 0.000 0.265 41 G HA3 -0.286 3.662 3.960 -0.021 0.000 0.265 41 G C 0.038 174.933 174.900 -0.009 0.000 0.979 41 G CA 0.072 45.170 45.100 -0.004 0.000 0.663 41 G HN 0.596 nan 8.290 nan 0.000 0.533 42 Q N -0.724 119.069 119.800 -0.010 0.000 2.416 42 Q HA 0.747 5.074 4.340 -0.021 0.000 0.279 42 Q C 0.259 176.243 176.000 -0.027 0.000 1.101 42 Q CA -0.416 55.379 55.803 -0.014 0.000 0.830 42 Q CB 1.941 30.675 28.738 -0.008 0.000 1.402 42 Q HN 0.654 nan 8.270 nan 0.000 0.445 43 A N 1.588 124.391 122.820 -0.029 0.000 2.351 43 A HA 0.515 4.822 4.320 -0.021 0.000 0.257 43 A C -2.285 175.280 177.584 -0.033 0.000 1.087 43 A CA -1.120 50.889 52.037 -0.047 0.000 0.798 43 A CB -0.340 18.637 19.000 -0.038 0.000 1.033 43 A HN 0.386 nan 8.150 nan 0.000 0.488 44 P HA 0.221 nan 4.420 nan 0.000 0.268 44 P C -0.483 176.896 177.300 0.133 0.000 1.205 44 P CA 0.052 63.157 63.100 0.008 0.000 0.771 44 P CB 0.415 32.017 31.700 -0.164 0.000 0.858 45 R N 2.978 123.580 120.500 0.171 0.000 2.387 45 R HA 0.410 4.738 4.340 -0.021 0.000 0.314 45 R C -0.887 175.500 176.300 0.146 0.000 0.958 45 R CA -1.059 55.120 56.100 0.132 0.000 0.846 45 R CB 0.536 30.846 30.300 0.016 0.000 1.147 45 R HN 0.334 nan 8.270 nan 0.000 0.447 46 L N 5.850 127.101 121.223 0.047 0.000 2.477 46 L HA 0.109 4.437 4.340 -0.021 0.000 0.272 46 L C -0.014 176.758 176.870 -0.163 0.000 1.157 46 L CA 0.654 55.320 54.840 -0.289 0.000 0.889 46 L CB 0.696 42.553 42.059 -0.337 0.000 1.158 46 L HN 0.845 nan 8.230 nan 0.000 0.473 47 L N 5.215 126.354 121.223 -0.140 0.000 2.433 47 L HA 0.295 4.623 4.340 -0.021 0.000 0.200 47 L C 0.015 176.902 176.870 0.028 0.000 1.059 47 L CA 0.035 54.818 54.840 -0.095 0.000 0.835 47 L CB 0.124 42.076 42.059 -0.177 0.000 1.076 47 L HN 0.440 nan 8.230 nan 0.000 0.481 48 I N -0.251 120.386 120.570 0.112 0.000 2.647 48 I HA 0.289 4.446 4.170 -0.021 0.000 0.295 48 I C -1.041 175.235 176.117 0.265 0.000 1.078 48 I CA -0.658 60.769 61.300 0.212 0.000 1.048 48 I CB 1.774 39.933 38.000 0.265 0.000 1.239 48 I HN 0.037 nan 8.210 nan 0.000 0.421 49 Y N 2.942 123.293 120.300 0.086 0.000 2.512 49 Y HA 0.591 5.131 4.550 -0.016 0.000 0.348 49 Y C -0.863 175.129 175.900 0.154 0.000 0.990 49 Y CA -1.381 56.797 58.100 0.129 0.000 1.033 49 Y CB 1.022 39.452 38.460 -0.050 0.000 1.259 49 Y HN 0.459 nan 8.280 nan 0.000 0.461 50 Y N 2.357 122.733 120.300 0.126 0.000 3.125 50 Y HA -0.207 4.329 4.550 -0.024 0.000 0.200 50 Y C 1.290 177.125 175.900 -0.109 0.000 1.373 50 Y CA 1.117 59.154 58.100 -0.105 0.000 1.180 50 Y CB -1.761 36.659 38.460 -0.067 0.000 1.381 50 Y HN 1.406 nan 8.280 nan 0.000 0.501 51 A N -1.480 121.348 122.820 0.012 0.000 2.617 51 A HA -0.399 3.908 4.320 -0.021 0.000 0.236 51 A C 1.776 179.483 177.584 0.205 0.000 0.514 51 A CA 3.237 55.376 52.037 0.170 0.000 1.126 51 A CB -2.010 17.168 19.000 0.297 0.000 1.393 51 A HN 1.742 nan 8.150 nan 0.000 0.693 52 S N -1.671 114.086 115.700 0.095 0.000 2.817 52 S HA 0.342 4.800 4.470 -0.021 0.000 0.262 52 S C 0.186 174.771 174.600 -0.026 0.000 1.051 52 S CA 0.473 58.707 58.200 0.057 0.000 1.185 52 S CB 0.048 63.281 63.200 0.055 0.000 1.152 52 S HN 0.729 nan 8.310 nan 0.000 0.653 53 Q N 2.948 122.649 119.800 -0.164 0.000 2.313 53 Q HA 0.405 4.733 4.340 -0.021 0.000 0.266 53 Q C -0.297 175.627 176.000 -0.126 0.000 0.989 53 Q CA -0.081 55.538 55.803 -0.306 0.000 0.890 53 Q CB 0.958 29.155 28.738 -0.901 0.000 1.200 53 Q HN 0.603 nan 8.270 nan 0.000 0.396 54 S N 2.460 118.178 115.700 0.031 0.000 2.610 54 S HA 0.508 4.966 4.470 -0.021 0.000 0.273 54 S C 0.052 174.797 174.600 0.243 0.000 1.274 54 S CA -0.854 57.426 58.200 0.133 0.000 1.023 54 S CB 1.132 64.391 63.200 0.097 0.000 0.962 54 S HN 0.412 nan 8.310 nan 0.000 0.523 55 I N 2.364 123.053 120.570 0.197 0.000 2.412 55 I HA 0.266 4.423 4.170 -0.021 0.000 0.296 55 I C 0.851 177.020 176.117 0.086 0.000 0.987 55 I CA -0.383 61.004 61.300 0.145 0.000 1.180 55 I CB 1.659 39.700 38.000 0.068 0.000 1.340 55 I HN 0.970 nan 8.210 nan 0.000 0.455 56 S N 3.520 119.259 115.700 0.065 0.000 2.552 56 S HA 0.350 4.807 4.470 -0.021 0.000 0.289 56 S C 1.113 175.735 174.600 0.036 0.000 1.304 56 S CA 0.292 58.521 58.200 0.049 0.000 1.063 56 S CB 0.966 64.188 63.200 0.036 0.000 0.848 56 S HN 1.256 nan 8.310 nan 0.000 0.499 57 G N 1.935 110.760 108.800 0.041 0.000 2.217 57 G HA2 -0.208 3.739 3.960 -0.021 0.000 0.246 57 G HA3 -0.208 3.739 3.960 -0.021 0.000 0.246 57 G C 0.043 174.972 174.900 0.048 0.000 0.990 57 G CA 0.066 45.188 45.100 0.037 0.000 0.627 57 G HN 0.719 nan 8.290 nan 0.000 0.522 58 I N 2.339 122.945 120.570 0.059 0.000 2.371 58 I HA 0.319 4.476 4.170 -0.021 0.000 0.290 58 I C -1.596 174.615 176.117 0.158 0.000 1.028 58 I CA -2.744 58.605 61.300 0.082 0.000 1.345 58 I CB 0.443 38.471 38.000 0.046 0.000 1.407 58 I HN -0.114 nan 8.210 nan 0.000 0.501 59 P HA 0.014 nan 4.420 nan 0.000 0.264 59 P C 0.633 178.054 177.300 0.202 0.000 1.179 59 P CA 0.045 63.279 63.100 0.223 0.000 0.763 59 P CB 0.691 32.553 31.700 0.270 0.000 0.806 60 A N 4.450 127.319 122.820 0.082 0.000 2.070 60 A HA -0.219 4.089 4.320 -0.021 0.000 0.220 60 A C 1.919 179.494 177.584 -0.015 0.000 1.159 60 A CA 1.423 53.486 52.037 0.042 0.000 0.656 60 A CB -0.768 18.239 19.000 0.012 0.000 0.800 60 A HN 0.701 nan 8.150 nan 0.000 0.453 61 R N -1.775 118.657 120.500 -0.114 0.000 2.241 61 R HA -0.007 4.321 4.340 -0.021 0.000 0.224 61 R C -0.572 175.519 176.300 -0.348 0.000 1.101 61 R CA 0.456 56.395 56.100 -0.268 0.000 0.995 61 R CB -0.528 29.534 30.300 -0.397 0.000 0.870 61 R HN 0.348 nan 8.270 nan 0.000 0.463 62 F N 1.348 121.267 119.950 -0.052 0.000 2.411 62 F HA 0.339 4.852 4.527 -0.023 0.000 0.355 62 F C 0.326 176.083 175.800 -0.072 0.000 1.117 62 F CA -0.339 57.617 58.000 -0.073 0.000 1.139 62 F CB 1.706 40.689 39.000 -0.028 0.000 1.120 62 F HN -0.087 nan 8.300 nan 0.000 0.493 63 S N 2.136 117.864 115.700 0.046 0.000 2.548 63 S HA 0.827 5.284 4.470 -0.021 0.000 0.276 63 S C -0.505 174.058 174.600 -0.061 0.000 1.129 63 S CA -0.542 57.659 58.200 0.001 0.000 0.931 63 S CB 1.335 64.520 63.200 -0.025 0.000 1.068 63 S HN 0.892 nan 8.310 nan 0.000 0.480 64 G N 1.671 110.463 108.800 -0.013 0.000 2.448 64 G HA2 0.725 4.673 3.960 -0.021 0.000 0.324 64 G HA3 0.725 4.673 3.960 -0.021 0.000 0.324 64 G C -0.656 174.298 174.900 0.090 0.000 1.203 64 G CA -0.387 44.720 45.100 0.011 0.000 0.954 64 G HN 1.258 nan 8.290 nan 0.000 0.480 65 S N -0.671 115.116 115.700 0.145 0.000 2.656 65 S HA 0.948 5.406 4.470 -0.021 0.000 0.273 65 S C -0.000 174.706 174.600 0.178 0.000 1.168 65 S CA 0.023 58.298 58.200 0.126 0.000 0.817 65 S CB 1.553 64.780 63.200 0.045 0.000 1.146 65 S HN 2.639 nan 8.310 nan 0.000 0.475 66 G N -0.090 108.737 108.800 0.046 0.000 2.612 66 G HA2 0.443 4.390 3.960 -0.021 0.000 0.686 66 G HA3 0.443 4.390 3.960 -0.021 0.000 0.686 66 G C -0.476 174.253 174.900 -0.285 0.000 1.274 66 G CA 0.108 45.109 45.100 -0.166 0.000 0.849 66 G HN 2.449 nan 8.290 nan 0.000 0.595 67 S N -1.170 114.118 115.700 -0.686 0.000 2.595 67 S HA 0.951 5.408 4.470 -0.021 0.000 0.270 67 S C 1.145 175.442 174.600 -0.507 0.000 1.145 67 S CA 0.691 58.630 58.200 -0.437 0.000 0.825 67 S CB 1.250 64.395 63.200 -0.091 0.000 1.107 67 S HN 3.151 nan 8.310 nan 0.000 0.461 68 G N 1.507 110.256 108.800 -0.085 0.000 2.950 68 G HA2 -0.335 3.613 3.960 -0.021 0.000 0.299 68 G HA3 -0.335 3.613 3.960 -0.021 0.000 0.299 68 G C 0.888 175.831 174.900 0.072 0.000 1.310 68 G CA 1.538 46.632 45.100 -0.009 0.000 0.994 68 G HN 2.314 nan 8.290 nan 0.000 0.575 69 T N -1.948 112.568 114.554 -0.063 0.000 3.004 69 T HA 0.518 4.856 4.350 -0.021 0.000 0.266 69 T C 0.166 174.867 174.700 0.003 0.000 0.986 69 T CA 1.031 63.174 62.100 0.071 0.000 0.902 69 T CB 0.878 69.774 68.868 0.047 0.000 1.118 69 T HN 0.496 nan 8.240 nan 0.000 0.522 70 E N 1.121 121.126 120.200 -0.326 0.000 2.191 70 E HA 0.605 4.943 4.350 -0.021 0.000 0.263 70 E C -1.559 174.717 176.600 -0.540 0.000 0.881 70 E CA -0.538 55.722 56.400 -0.232 0.000 0.757 70 E CB 1.698 31.313 29.700 -0.142 0.000 1.147 70 E HN 0.349 nan 8.360 nan 0.000 0.414 71 F N 0.132 120.157 119.950 0.124 0.000 2.593 71 F HA 0.548 5.071 4.527 -0.007 0.000 0.320 71 F C 0.377 176.370 175.800 0.321 0.000 1.060 71 F CA -0.618 57.511 58.000 0.215 0.000 0.940 71 F CB 2.289 41.426 39.000 0.228 0.000 1.268 71 F HN 0.005 nan 8.300 nan 0.000 0.475 72 T N 2.536 117.370 114.554 0.468 0.000 2.933 72 T HA 0.556 4.893 4.350 -0.021 0.000 0.305 72 T C -1.850 172.795 174.700 -0.091 0.000 1.092 72 T CA -0.486 61.743 62.100 0.215 0.000 1.008 72 T CB 1.960 70.867 68.868 0.065 0.000 1.102 72 T HN 0.461 nan 8.240 nan 0.000 0.469 73 L N 2.821 123.710 121.223 -0.556 0.000 2.325 73 L HA 0.718 5.045 4.340 -0.021 0.000 0.281 73 L C -0.593 176.000 176.870 -0.461 0.000 1.004 73 L CA 0.147 54.452 54.840 -0.892 0.000 0.823 73 L CB 1.468 42.467 42.059 -1.767 0.000 1.236 73 L HN 0.659 nan 8.230 nan 0.000 0.415 74 T N 6.401 120.778 114.554 -0.296 0.000 2.807 74 T HA 0.596 4.934 4.350 -0.021 0.000 0.279 74 T C -0.159 174.408 174.700 -0.221 0.000 0.993 74 T CA -0.134 61.836 62.100 -0.217 0.000 0.970 74 T CB 1.052 69.831 68.868 -0.147 0.000 0.950 74 T HN 0.431 nan 8.240 nan 0.000 0.441 75 I N 3.153 123.565 120.570 -0.263 0.000 2.371 75 I HA 0.157 4.315 4.170 -0.021 0.000 0.282 75 I C 1.674 177.623 176.117 -0.280 0.000 1.031 75 I CA -0.538 60.537 61.300 -0.376 0.000 1.180 75 I CB 1.481 39.223 38.000 -0.429 0.000 1.336 75 I HN 0.782 nan 8.210 nan 0.000 0.467 76 S N 3.112 118.662 115.700 -0.250 0.000 2.374 76 S HA -0.153 4.305 4.470 -0.021 0.000 0.227 76 S C 1.004 175.507 174.600 -0.161 0.000 1.037 76 S CA 0.979 59.075 58.200 -0.174 0.000 1.024 76 S CB -0.042 63.072 63.200 -0.144 0.000 0.861 76 S HN 0.579 nan 8.310 nan 0.000 0.456 77 S N 0.200 115.781 115.700 -0.197 0.000 2.571 77 S HA 0.461 4.919 4.470 -0.021 0.000 0.238 77 S C -0.773 173.703 174.600 -0.206 0.000 1.153 77 S CA -0.839 57.265 58.200 -0.160 0.000 1.141 77 S CB 0.440 63.567 63.200 -0.121 0.000 1.133 77 S HN 0.559 nan 8.310 nan 0.000 0.464 78 L N 4.639 125.738 121.223 -0.207 0.000 2.490 78 L HA 0.334 4.662 4.340 -0.021 0.000 0.274 78 L C -0.039 176.695 176.870 -0.227 0.000 1.201 78 L CA 0.527 55.215 54.840 -0.254 0.000 0.869 78 L CB 0.523 42.445 42.059 -0.229 0.000 1.123 78 L HN 0.640 nan 8.230 nan 0.000 0.484 79 Q N 2.101 121.743 119.800 -0.262 0.000 2.301 79 Q HA 0.216 4.544 4.340 -0.021 0.000 0.267 79 Q C 1.099 176.902 176.000 -0.328 0.000 1.035 79 Q CA -0.028 55.653 55.803 -0.203 0.000 0.856 79 Q CB 1.960 30.622 28.738 -0.127 0.000 1.337 79 Q HN 0.881 nan 8.270 nan 0.000 0.450 80 S N 0.790 116.363 115.700 -0.211 0.000 2.407 80 S HA -0.239 4.219 4.470 -0.021 0.000 0.235 80 S C 1.337 175.834 174.600 -0.171 0.000 1.036 80 S CA 1.817 59.912 58.200 -0.174 0.000 1.013 80 S CB -0.205 63.068 63.200 0.122 0.000 0.820 80 S HN 0.789 nan 8.310 nan 0.000 0.476 81 E N 1.523 121.667 120.200 -0.092 0.000 2.511 81 E HA -0.091 4.247 4.350 -0.021 0.000 0.196 81 E C 0.280 176.875 176.600 -0.010 0.000 1.066 81 E CA 0.730 57.126 56.400 -0.006 0.000 0.871 81 E CB -0.439 29.278 29.700 0.028 0.000 0.863 81 E HN 0.529 nan 8.360 nan 0.000 0.520 82 D N 0.526 120.838 120.400 -0.147 0.000 2.347 82 D HA 0.023 4.650 4.640 -0.021 0.000 0.213 82 D C -0.164 176.182 176.300 0.078 0.000 0.985 82 D CA 0.100 54.115 54.000 0.024 0.000 0.879 82 D CB -0.268 40.519 40.800 -0.021 0.000 0.919 82 D HN 0.099 nan 8.370 nan 0.000 0.526 83 F N 1.395 121.455 119.950 0.184 0.000 2.578 83 F HA 0.366 4.881 4.527 -0.021 0.000 0.381 83 F C 1.061 176.941 175.800 0.133 0.000 1.069 83 F CA -0.428 57.670 58.000 0.164 0.000 1.231 83 F CB 0.173 39.230 39.000 0.095 0.000 1.086 83 F HN -0.117 nan 8.300 nan 0.000 0.564 84 A N 1.700 124.722 122.820 0.336 0.000 2.361 84 A HA 0.635 4.943 4.320 -0.021 0.000 0.297 84 A C -1.868 175.764 177.584 0.079 0.000 1.036 84 A CA -0.876 51.219 52.037 0.096 0.000 0.589 84 A CB 0.290 19.215 19.000 -0.125 0.000 1.418 84 A HN 0.294 nan 8.150 nan 0.000 0.539 85 V N 0.899 120.768 119.914 -0.074 0.000 2.394 85 V HA 0.540 4.648 4.120 -0.021 0.000 0.282 85 V C -1.222 174.728 176.094 -0.240 0.000 1.031 85 V CA -0.175 62.071 62.300 -0.091 0.000 0.881 85 V CB 0.790 32.527 31.823 -0.143 0.000 0.982 85 V HN 0.642 nan 8.190 nan 0.000 0.451 86 Y N 4.095 124.328 120.300 -0.111 0.000 2.360 86 Y HA 0.659 5.200 4.550 -0.014 0.000 0.337 86 Y C -0.386 175.488 175.900 -0.043 0.000 1.039 86 Y CA -0.720 57.415 58.100 0.058 0.000 1.109 86 Y CB 1.425 40.000 38.460 0.191 0.000 1.201 86 Y HN 0.525 nan 8.280 nan 0.000 0.458 87 Y N 1.286 121.845 120.300 0.432 0.000 2.499 87 Y HA 0.580 5.118 4.550 -0.020 0.000 0.347 87 Y C -0.012 176.074 175.900 0.309 0.000 0.987 87 Y CA -1.295 57.003 58.100 0.330 0.000 1.044 87 Y CB 1.559 40.142 38.460 0.205 0.000 1.245 87 Y HN 0.747 nan 8.280 nan 0.000 0.461 88 c N 1.399 120.097 118.600 0.164 0.000 2.399 88 c HA 0.840 5.397 4.570 -0.021 0.000 0.348 88 c C -0.778 173.265 174.090 -0.079 0.000 1.183 88 c CA -0.619 55.487 56.329 -0.373 0.000 2.023 88 c CB 1.518 43.414 42.510 -1.023 0.000 2.361 88 c HN 0.872 nan 8.230 nan 0.000 0.521 89 Q N 1.517 121.170 119.800 -0.245 0.000 2.295 89 Q HA 0.430 4.758 4.340 -0.021 0.000 0.268 89 Q C -1.600 174.173 176.000 -0.378 0.000 1.010 89 Q CA -0.013 55.577 55.803 -0.356 0.000 0.856 89 Q CB 2.362 30.765 28.738 -0.557 0.000 1.349 89 Q HN 0.999 nan 8.270 nan 0.000 0.412 90 Q N 0.768 120.351 119.800 -0.362 0.000 2.222 90 Q HA 0.568 4.895 4.340 -0.021 0.000 0.252 90 Q C -0.292 175.542 176.000 -0.277 0.000 0.926 90 Q CA -0.231 55.378 55.803 -0.322 0.000 0.899 90 Q CB 1.787 30.384 28.738 -0.235 0.000 1.250 90 Q HN 0.547 nan 8.270 nan 0.000 0.441 91 S N 0.377 115.926 115.700 -0.253 0.000 2.819 91 S HA 0.133 4.590 4.470 -0.021 0.000 0.249 91 S C 0.599 175.203 174.600 0.006 0.000 1.030 91 S CA -0.029 57.945 58.200 -0.377 0.000 1.052 91 S CB -0.246 62.699 63.200 -0.426 0.000 1.017 91 S HN 0.709 nan 8.310 nan 0.000 0.576 92 N N 2.465 121.192 118.700 0.044 0.000 2.216 92 N HA 0.010 4.738 4.740 -0.021 0.000 0.183 92 N C 0.410 176.023 175.510 0.171 0.000 1.017 92 N CA 1.189 54.302 53.050 0.105 0.000 0.861 92 N CB 0.182 38.703 38.487 0.057 0.000 0.986 92 N HN 0.454 nan 8.380 nan 0.000 0.428 93 S N -1.216 114.601 115.700 0.196 0.000 2.536 93 S HA 0.262 4.720 4.470 -0.021 0.000 0.287 93 S C -1.605 173.150 174.600 0.258 0.000 1.101 93 S CA -0.921 57.399 58.200 0.200 0.000 0.950 93 S CB 0.358 63.613 63.200 0.091 0.000 1.056 93 S HN 0.314 nan 8.310 nan 0.000 0.481 94 W N 6.125 127.450 121.300 0.042 0.000 2.417 94 W HA 0.472 5.119 4.660 -0.021 0.000 0.317 94 W C -2.413 174.062 176.519 -0.073 0.000 1.121 94 W CA -2.082 55.192 57.345 -0.118 0.000 1.208 94 W CB 1.250 30.581 29.460 -0.214 0.000 1.253 94 W HN 0.615 nan 8.180 nan 0.000 0.533 95 P HA 0.071 nan 4.420 nan 0.000 0.276 95 P C -0.970 175.818 177.300 -0.853 0.000 1.230 95 P CA 0.136 62.071 63.100 -1.942 0.000 0.776 95 P CB 0.744 31.588 31.700 -1.427 0.000 0.888 96 Y N 1.200 121.061 120.300 -0.731 0.000 2.597 96 Y HA 0.230 4.769 4.550 -0.019 0.000 0.336 96 Y C 1.595 177.257 175.900 -0.397 0.000 1.216 96 Y CA -0.108 57.790 58.100 -0.336 0.000 1.463 96 Y CB -0.210 38.153 38.460 -0.161 0.000 1.303 96 Y HN 0.379 nan 8.280 nan 0.000 0.576 97 T N 0.055 114.495 114.554 -0.190 0.000 2.900 97 T HA 0.738 5.075 4.350 -0.021 0.000 0.295 97 T C -0.975 173.552 174.700 -0.288 0.000 1.044 97 T CA -0.931 61.052 62.100 -0.195 0.000 0.995 97 T CB 1.287 70.088 68.868 -0.112 0.000 1.072 97 T HN 0.193 nan 8.240 nan 0.000 0.473 98 F N 0.630 120.539 119.950 -0.069 0.000 2.432 98 F HA 0.688 5.202 4.527 -0.022 0.000 0.329 98 F C 1.346 177.147 175.800 0.003 0.000 1.076 98 F CA -0.341 57.628 58.000 -0.052 0.000 1.018 98 F CB 1.412 40.341 39.000 -0.118 0.000 1.201 98 F HN 1.000 nan 8.300 nan 0.000 0.489 99 G N 0.116 109.069 108.800 0.255 0.000 2.616 99 G HA2 0.371 4.318 3.960 -0.021 0.000 0.268 99 G HA3 0.371 4.318 3.960 -0.021 0.000 0.268 99 G C 0.966 176.037 174.900 0.284 0.000 1.213 99 G CA -0.272 44.939 45.100 0.185 0.000 0.926 99 G HN 0.921 nan 8.290 nan 0.000 0.523 100 G N -1.427 107.492 108.800 0.199 0.000 2.679 100 G HA2 0.465 4.413 3.960 -0.021 0.000 0.212 100 G HA3 0.465 4.413 3.960 -0.021 0.000 0.212 100 G C 0.985 176.001 174.900 0.192 0.000 1.137 100 G CA 0.966 46.186 45.100 0.200 0.000 0.787 100 G HN 1.972 nan 8.290 nan 0.000 0.534 101 G N -1.823 107.036 108.800 0.097 0.000 2.719 101 G HA2 0.108 4.055 3.960 -0.021 0.000 0.686 101 G HA3 0.108 4.055 3.960 -0.021 0.000 0.686 101 G C -0.575 174.263 174.900 -0.104 0.000 1.201 101 G CA -0.349 44.584 45.100 -0.279 0.000 0.768 101 G HN 0.553 nan 8.290 nan 0.000 0.629 102 T N 1.905 116.417 114.554 -0.070 0.000 2.815 102 T HA 0.472 4.809 4.350 -0.021 0.000 0.289 102 T C 0.315 175.059 174.700 0.073 0.000 1.000 102 T CA -0.536 61.594 62.100 0.050 0.000 0.958 102 T CB 1.300 70.244 68.868 0.127 0.000 0.944 102 T HN 0.681 nan 8.240 nan 0.000 0.442 103 K N 4.022 124.455 120.400 0.054 0.000 2.273 103 K HA 0.405 4.713 4.320 -0.021 0.000 0.287 103 K C -0.555 176.127 176.600 0.136 0.000 1.089 103 K CA -0.412 55.926 56.287 0.084 0.000 0.909 103 K CB 0.278 32.804 32.500 0.044 0.000 1.123 103 K HN 0.324 nan 8.250 nan 0.000 0.473 104 V N 5.919 125.978 119.914 0.242 0.000 2.406 104 V HA 0.166 4.273 4.120 -0.021 0.000 0.272 104 V C -0.025 176.266 176.094 0.329 0.000 1.043 104 V CA -0.299 62.166 62.300 0.275 0.000 0.915 104 V CB 0.749 32.772 31.823 0.332 0.000 0.988 104 V HN 0.873 nan 8.190 nan 0.000 0.466 105 E N 4.749 125.054 120.200 0.175 0.000 2.369 105 E HA 0.594 4.932 4.350 -0.021 0.000 0.270 105 E C -0.574 175.751 176.600 -0.457 0.000 0.909 105 E CA -1.051 55.271 56.400 -0.131 0.000 0.775 105 E CB 2.665 32.290 29.700 -0.125 0.000 1.270 105 E HN 0.505 nan 8.360 nan 0.000 0.445 106 I N 1.395 121.201 120.570 -1.274 0.000 2.752 106 I HA 0.051 4.209 4.170 -0.021 0.000 0.287 106 I C -0.088 175.842 176.117 -0.311 0.000 1.188 106 I CA 0.485 61.202 61.300 -0.973 0.000 1.427 106 I CB 0.398 37.808 38.000 -0.984 0.000 1.365 106 I HN 0.662 nan 8.210 nan 0.000 0.585 107 K N 0.000 120.332 120.400 -0.114 0.000 2.780 107 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 107 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 107 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543