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 2hp4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQFRVSPLDR TWNLGETVEL KcQVLLSNPT SGASWLFQPR GAAASPTFLL DATA SEQUENCE YLNQNKPKAA EGLDTQRFSG KRLGDTFVLT LSDFRRENEG YYFcSALSNS DATA SEQUENCE IMYFSHFVPV FLPA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.221 58.200 0.036 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 Q N 1.483 121.284 119.800 0.001 0.000 2.246 2 Q HA 0.365 4.707 4.340 0.002 0.000 0.202 2 Q C -0.866 174.816 176.000 -0.531 0.000 0.883 2 Q CA 0.522 56.148 55.803 -0.295 0.000 0.952 2 Q CB -0.132 28.293 28.738 -0.522 0.000 1.078 2 Q HN 0.569 nan 8.270 nan 0.000 0.493 3 F N -0.686 119.238 119.950 -0.043 0.000 2.664 3 F HA 0.518 5.046 4.527 0.002 0.000 0.317 3 F C -0.034 175.792 175.800 0.043 0.000 1.108 3 F CA -1.236 56.761 58.000 -0.004 0.000 0.957 3 F CB 1.682 40.676 39.000 -0.010 0.000 1.365 3 F HN -0.349 nan 8.300 nan 0.000 0.475 4 R N 1.551 122.228 120.500 0.294 0.000 2.514 4 R HA 0.729 5.071 4.340 0.002 0.000 0.296 4 R C -1.856 174.600 176.300 0.259 0.000 1.012 4 R CA -0.660 55.583 56.100 0.238 0.000 0.897 4 R CB 1.810 32.211 30.300 0.169 0.000 1.184 4 R HN 0.619 nan 8.270 nan 0.000 0.440 5 V N 0.963 121.039 119.914 0.270 0.000 2.850 5 V HA 0.927 5.048 4.120 0.002 0.000 0.315 5 V C -0.513 175.741 176.094 0.267 0.000 1.064 5 V CA -0.419 62.058 62.300 0.294 0.000 0.979 5 V CB 1.745 33.768 31.823 0.333 0.000 1.039 5 V HN 0.942 nan 8.190 nan 0.000 0.452 6 S N 1.386 117.255 115.700 0.283 0.000 2.578 6 S HA 0.728 5.199 4.470 0.002 0.000 0.272 6 S C -3.475 171.275 174.600 0.251 0.000 1.145 6 S CA -1.065 57.276 58.200 0.236 0.000 0.835 6 S CB 1.598 64.906 63.200 0.179 0.000 1.104 6 S HN 0.803 nan 8.310 nan 0.000 0.458 7 P HA 0.615 nan 4.420 nan 0.000 0.288 7 P C -1.007 176.432 177.300 0.232 0.000 1.267 7 P CA -0.628 62.593 63.100 0.200 0.000 0.815 7 P CB 0.641 32.422 31.700 0.134 0.000 0.989 8 L N 1.244 122.564 121.223 0.162 0.000 2.313 8 L HA 0.440 4.781 4.340 0.002 0.000 0.268 8 L C 0.422 177.345 176.870 0.087 0.000 1.010 8 L CA -0.695 54.244 54.840 0.165 0.000 0.814 8 L CB 0.720 42.879 42.059 0.166 0.000 1.304 8 L HN 0.377 nan 8.230 nan 0.000 0.441 9 D N 0.860 121.319 120.400 0.098 0.000 2.699 9 D HA -0.183 4.459 4.640 0.002 0.000 0.239 9 D C -0.477 175.813 176.300 -0.015 0.000 1.136 9 D CA 1.166 55.198 54.000 0.053 0.000 0.668 9 D CB -0.144 40.678 40.800 0.037 0.000 1.060 9 D HN 0.686 nan 8.370 nan 0.000 0.429 10 R N -2.561 117.909 120.500 -0.051 0.000 2.766 10 R HA 0.779 5.120 4.340 0.002 0.000 0.270 10 R C -0.701 175.461 176.300 -0.230 0.000 1.035 10 R CA -0.536 55.434 56.100 -0.215 0.000 0.911 10 R CB 1.009 31.049 30.300 -0.434 0.000 1.243 10 R HN 0.083 nan 8.270 nan 0.000 0.460 11 T N -3.084 111.274 114.554 -0.327 0.000 2.888 11 T HA 0.629 4.980 4.350 0.002 0.000 0.288 11 T C -0.871 173.612 174.700 -0.362 0.000 1.063 11 T CA -0.822 61.209 62.100 -0.115 0.000 1.010 11 T CB 1.656 70.566 68.868 0.070 0.000 1.214 11 T HN 0.502 nan 8.240 nan 0.000 0.533 12 W N 0.410 121.635 121.300 -0.125 0.000 2.864 12 W HA 0.444 5.106 4.660 0.002 0.000 0.343 12 W C -0.359 176.184 176.519 0.040 0.000 1.109 12 W CA -0.764 56.466 57.345 -0.193 0.000 1.192 12 W CB 2.169 31.252 29.460 -0.628 0.000 1.426 12 W HN 0.767 nan 8.180 nan 0.000 0.529 13 N N 0.691 119.568 118.700 0.294 0.000 2.477 13 N HA 0.448 5.189 4.740 0.002 0.000 0.284 13 N C -0.543 175.204 175.510 0.394 0.000 1.182 13 N CA -0.883 52.340 53.050 0.289 0.000 0.949 13 N CB 1.388 39.962 38.487 0.145 0.000 1.204 13 N HN 0.099 nan 8.380 nan 0.000 0.526 14 L N 1.048 122.423 121.223 0.253 0.000 2.490 14 L HA 0.070 4.411 4.340 0.002 0.000 0.274 14 L C 1.519 178.464 176.870 0.124 0.000 1.201 14 L CA 0.493 55.421 54.840 0.147 0.000 0.869 14 L CB 0.013 42.092 42.059 0.033 0.000 1.123 14 L HN 0.990 nan 8.230 nan 0.000 0.484 15 G N 1.764 110.627 108.800 0.104 0.000 2.225 15 G HA2 -0.289 3.672 3.960 0.002 0.000 0.254 15 G HA3 -0.289 3.672 3.960 0.002 0.000 0.254 15 G C 0.286 175.230 174.900 0.073 0.000 0.988 15 G CA 0.257 45.392 45.100 0.059 0.000 0.625 15 G HN 0.660 nan 8.290 nan 0.000 0.527 16 E N 1.134 121.416 120.200 0.137 0.000 2.366 16 E HA 0.463 4.814 4.350 0.002 0.000 0.266 16 E C 0.145 176.787 176.600 0.069 0.000 1.051 16 E CA 0.022 56.492 56.400 0.117 0.000 0.884 16 E CB 0.378 30.185 29.700 0.179 0.000 1.006 16 E HN 0.133 nan 8.360 nan 0.000 0.417 17 T N 2.605 117.175 114.554 0.026 0.000 2.884 17 T HA 0.201 4.552 4.350 0.002 0.000 0.298 17 T C -0.552 174.103 174.700 -0.074 0.000 0.998 17 T CA -0.461 61.607 62.100 -0.054 0.000 1.124 17 T CB 0.755 69.592 68.868 -0.051 0.000 0.931 17 T HN 0.208 nan 8.240 nan 0.000 0.531 18 V N 4.008 123.746 119.914 -0.293 0.000 2.357 18 V HA 0.406 4.527 4.120 0.002 0.000 0.284 18 V C 0.089 175.925 176.094 -0.430 0.000 1.018 18 V CA -0.661 61.302 62.300 -0.562 0.000 0.841 18 V CB 1.280 32.458 31.823 -1.074 0.000 0.991 18 V HN 0.876 nan 8.190 nan 0.000 0.437 19 E N 5.412 125.476 120.200 -0.226 0.000 2.185 19 E HA 0.654 5.005 4.350 0.002 0.000 0.261 19 E C -1.513 174.996 176.600 -0.152 0.000 0.879 19 E CA -0.529 55.753 56.400 -0.197 0.000 0.756 19 E CB 1.286 30.935 29.700 -0.086 0.000 1.152 19 E HN 0.650 nan 8.360 nan 0.000 0.416 20 L N 3.683 124.732 121.223 -0.290 0.000 2.342 20 L HA 0.608 4.949 4.340 0.002 0.000 0.271 20 L C -0.225 176.663 176.870 0.029 0.000 1.008 20 L CA -1.027 53.709 54.840 -0.173 0.000 0.818 20 L CB 1.874 43.670 42.059 -0.438 0.000 1.296 20 L HN 0.409 nan 8.230 nan 0.000 0.427 21 K N 1.166 121.742 120.400 0.293 0.000 2.318 21 K HA 0.584 4.905 4.320 0.002 0.000 0.249 21 K C -1.439 175.488 176.600 0.545 0.000 0.942 21 K CA -0.605 55.938 56.287 0.426 0.000 0.808 21 K CB 2.555 35.206 32.500 0.252 0.000 1.189 21 K HN 0.597 nan 8.250 nan 0.000 0.428 22 c N 3.077 121.989 118.600 0.520 0.000 2.547 22 c HA 0.249 4.820 4.570 0.002 0.000 0.327 22 c C -0.549 173.760 174.090 0.365 0.000 1.076 22 c CA -0.467 56.058 56.329 0.326 0.000 1.390 22 c CB 0.271 42.742 42.510 -0.064 0.000 1.918 22 c HN 0.904 nan 8.230 nan 0.000 0.438 23 Q N 4.314 124.297 119.800 0.304 0.000 2.294 23 Q HA 0.483 4.824 4.340 0.002 0.000 0.257 23 Q C -0.733 175.398 176.000 0.219 0.000 0.955 23 Q CA -0.169 55.774 55.803 0.233 0.000 0.936 23 Q CB 1.224 30.053 28.738 0.151 0.000 1.188 23 Q HN 0.749 nan 8.270 nan 0.000 0.420 24 V N 6.974 126.997 119.914 0.181 0.000 2.455 24 V HA 0.053 4.174 4.120 0.002 0.000 0.273 24 V C 0.843 176.846 176.094 -0.151 0.000 1.045 24 V CA 0.137 62.396 62.300 -0.069 0.000 0.976 24 V CB 1.008 32.858 31.823 0.046 0.000 0.993 24 V HN 0.863 nan 8.190 nan 0.000 0.475 25 L N 4.884 125.923 121.223 -0.307 0.000 2.693 25 L HA 0.309 4.650 4.340 0.002 0.000 0.235 25 L C 0.667 177.378 176.870 -0.264 0.000 1.127 25 L CA -0.049 54.663 54.840 -0.215 0.000 0.914 25 L CB 0.072 42.034 42.059 -0.162 0.000 1.193 25 L HN 0.450 nan 8.230 nan 0.000 0.502 26 L N 0.234 121.221 121.223 -0.392 0.000 2.559 26 L HA -0.086 4.255 4.340 0.002 0.000 0.282 26 L C 1.582 178.315 176.870 -0.227 0.000 1.232 26 L CA 0.048 54.657 54.840 -0.385 0.000 0.885 26 L CB 0.792 42.575 42.059 -0.460 0.000 1.131 26 L HN 0.135 nan 8.230 nan 0.000 0.498 27 S N 1.404 116.988 115.700 -0.193 0.000 2.371 27 S HA -0.132 4.339 4.470 0.002 0.000 0.224 27 S C 0.924 175.469 174.600 -0.091 0.000 1.029 27 S CA 1.075 59.204 58.200 -0.117 0.000 0.978 27 S CB -0.186 62.958 63.200 -0.094 0.000 0.833 27 S HN 0.773 nan 8.310 nan 0.000 0.466 28 N N 1.597 120.238 118.700 -0.099 0.000 2.844 28 N HA 0.203 4.945 4.740 0.002 0.000 0.268 28 N C -3.197 172.279 175.510 -0.057 0.000 1.574 28 N CA -1.520 51.495 53.050 -0.058 0.000 0.838 28 N CB 1.075 39.542 38.487 -0.034 0.000 1.177 28 N HN 0.092 nan 8.380 nan 0.000 0.495 29 P HA 0.112 nan 4.420 nan 0.000 0.276 29 P C 0.246 177.550 177.300 0.006 0.000 1.243 29 P CA 0.026 63.101 63.100 -0.042 0.000 0.768 29 P CB 1.216 32.890 31.700 -0.043 0.000 0.856 30 T N -1.019 113.549 114.554 0.024 0.000 3.243 30 T HA 0.388 4.740 4.350 0.002 0.000 0.264 30 T C 0.289 175.026 174.700 0.061 0.000 1.000 30 T CA -0.345 61.778 62.100 0.038 0.000 0.901 30 T CB -0.749 68.138 68.868 0.031 0.000 1.083 30 T HN 0.560 nan 8.240 nan 0.000 0.559 31 S N -1.397 114.351 115.700 0.080 0.000 2.627 31 S HA 0.699 5.170 4.470 0.002 0.000 0.268 31 S C 0.157 174.827 174.600 0.117 0.000 1.130 31 S CA -0.599 57.691 58.200 0.149 0.000 0.819 31 S CB 0.754 64.052 63.200 0.163 0.000 1.100 31 S HN 0.510 nan 8.310 nan 0.000 0.465 32 G N 0.361 109.237 108.800 0.128 0.000 2.494 32 G HA2 0.698 4.659 3.960 0.002 0.000 0.270 32 G HA3 0.698 4.659 3.960 0.002 0.000 0.270 32 G C 0.117 174.742 174.900 -0.458 0.000 1.423 32 G CA -0.426 44.545 45.100 -0.216 0.000 1.055 32 G HN 1.517 nan 8.290 nan 0.000 0.536 33 A N -1.119 121.041 122.820 -1.100 0.000 2.320 33 A HA 0.728 5.049 4.320 0.002 0.000 0.334 33 A C -0.071 177.244 177.584 -0.449 0.000 1.147 33 A CA -0.385 51.153 52.037 -0.832 0.000 0.820 33 A CB 1.356 19.575 19.000 -1.302 0.000 1.218 33 A HN 0.640 nan 8.150 nan 0.000 0.482 34 S N 0.115 115.697 115.700 -0.197 0.000 2.473 34 S HA 0.470 4.941 4.470 0.002 0.000 0.307 34 S C -1.286 173.190 174.600 -0.207 0.000 1.094 34 S CA -0.188 58.036 58.200 0.040 0.000 1.070 34 S CB 0.581 63.984 63.200 0.339 0.000 1.019 34 S HN 0.601 nan 8.310 nan 0.000 0.480 35 W N 3.431 124.651 121.300 -0.134 0.000 2.338 35 W HA 0.584 5.245 4.660 0.002 0.000 0.307 35 W C -0.407 175.956 176.519 -0.259 0.000 1.167 35 W CA -0.487 56.763 57.345 -0.157 0.000 1.208 35 W CB 0.564 29.974 29.460 -0.083 0.000 1.228 35 W HN 0.359 nan 8.180 nan 0.000 0.499 36 L N 3.717 124.870 121.223 -0.115 0.000 2.301 36 L HA 0.703 5.044 4.340 0.002 0.000 0.264 36 L C -0.908 175.787 176.870 -0.291 0.000 1.016 36 L CA -1.340 53.275 54.840 -0.375 0.000 0.821 36 L CB 1.664 43.169 42.059 -0.922 0.000 1.346 36 L HN 0.264 nan 8.230 nan 0.000 0.429 37 F N 0.840 120.580 119.950 -0.351 0.000 2.601 37 F HA 0.555 5.083 4.527 0.001 0.000 0.309 37 F C -1.055 174.701 175.800 -0.073 0.000 1.089 37 F CA -0.231 57.573 58.000 -0.325 0.000 0.940 37 F CB 2.076 40.791 39.000 -0.476 0.000 1.273 37 F HN 0.452 nan 8.300 nan 0.000 0.450 38 Q N 6.660 125.802 119.800 -1.096 0.000 2.268 38 Q HA 0.430 4.772 4.340 0.002 0.000 0.266 38 Q C -2.789 172.533 176.000 -1.130 0.000 1.006 38 Q CA -2.454 52.903 55.803 -0.743 0.000 0.824 38 Q CB 2.941 31.593 28.738 -0.144 0.000 1.306 38 Q HN 0.346 nan 8.270 nan 0.000 0.424 39 P HA -0.086 nan 4.420 nan 0.000 0.268 39 P C 0.180 177.430 177.300 -0.084 0.000 1.208 39 P CA -0.100 62.810 63.100 -0.317 0.000 0.777 39 P CB 0.779 32.464 31.700 -0.026 0.000 0.875 40 R N 2.258 122.790 120.500 0.053 0.000 2.143 40 R HA -0.171 4.170 4.340 0.002 0.000 0.239 40 R C 1.936 178.347 176.300 0.185 0.000 1.126 40 R CA 2.594 58.819 56.100 0.209 0.000 0.927 40 R CB -1.587 28.887 30.300 0.290 0.000 0.860 40 R HN 0.707 nan 8.270 nan 0.000 0.433 41 G N -0.782 108.083 108.800 0.109 0.000 2.645 41 G HA2 0.205 4.167 3.960 0.002 0.000 0.179 41 G HA3 0.205 4.167 3.960 0.002 0.000 0.179 41 G C 0.230 175.175 174.900 0.075 0.000 1.515 41 G CA 1.414 46.561 45.100 0.078 0.000 0.852 41 G HN 0.764 nan 8.290 nan 0.000 0.481 42 A N -3.774 119.071 122.820 0.043 0.000 2.806 42 A HA 0.761 5.082 4.320 0.002 0.000 0.310 42 A C 0.568 178.160 177.584 0.014 0.000 1.169 42 A CA 0.613 52.663 52.037 0.023 0.000 0.621 42 A CB -0.289 18.721 19.000 0.016 0.000 1.412 42 A HN 2.384 nan 8.150 nan 0.000 0.576 43 A N -1.705 121.119 122.820 0.006 0.000 2.610 43 A HA 0.415 4.736 4.320 0.002 0.000 0.299 43 A C 0.528 178.118 177.584 0.010 0.000 1.487 43 A CA 1.649 53.690 52.037 0.007 0.000 0.743 43 A CB -1.895 17.111 19.000 0.009 0.000 1.070 43 A HN 2.675 nan 8.150 nan 0.000 0.439 44 A N 0.125 122.949 122.820 0.007 0.000 2.500 44 A HA 0.735 5.056 4.320 0.002 0.000 0.288 44 A C 0.117 177.709 177.584 0.014 0.000 1.045 44 A CA 0.466 52.510 52.037 0.013 0.000 0.830 44 A CB 0.098 19.106 19.000 0.013 0.000 1.337 44 A HN 2.086 nan 8.150 nan 0.000 0.400 45 S N 2.640 118.357 115.700 0.028 0.000 2.589 45 S HA 0.610 5.081 4.470 0.002 0.000 0.265 45 S C -2.164 172.479 174.600 0.072 0.000 1.342 45 S CA -0.681 57.545 58.200 0.044 0.000 1.005 45 S CB -0.232 62.995 63.200 0.044 0.000 0.909 45 S HN 0.484 nan 8.310 nan 0.000 0.555 46 P HA 0.272 nan 4.420 nan 0.000 0.271 46 P C -0.609 176.777 177.300 0.143 0.000 1.233 46 P CA -0.206 62.998 63.100 0.174 0.000 0.789 46 P CB 0.232 32.121 31.700 0.315 0.000 0.951 47 T N 1.370 116.012 114.554 0.147 0.000 2.824 47 T HA 0.395 4.746 4.350 0.002 0.000 0.282 47 T C -0.768 174.015 174.700 0.138 0.000 0.993 47 T CA -0.229 61.962 62.100 0.152 0.000 0.967 47 T CB 0.308 69.283 68.868 0.178 0.000 0.960 47 T HN 0.175 nan 8.240 nan 0.000 0.441 48 F N 3.931 123.887 119.950 0.011 0.000 2.427 48 F HA 0.426 4.954 4.527 0.002 0.000 0.352 48 F C 0.373 176.157 175.800 -0.026 0.000 1.100 48 F CA -0.575 57.424 58.000 -0.001 0.000 1.191 48 F CB 0.311 39.315 39.000 0.007 0.000 1.128 48 F HN 0.517 nan 8.300 nan 0.000 0.533 49 L N 4.927 125.723 121.223 -0.712 0.000 2.379 49 L HA 0.258 4.599 4.340 0.002 0.000 0.190 49 L C -0.686 175.681 176.870 -0.839 0.000 1.111 49 L CA 0.011 54.479 54.840 -0.621 0.000 0.820 49 L CB -0.225 41.614 42.059 -0.366 0.000 1.046 49 L HN 0.627 nan 8.230 nan 0.000 0.485 50 L N -3.575 117.075 121.223 -0.955 0.000 2.775 50 L HA 0.521 4.862 4.340 0.002 0.000 0.263 50 L C -1.247 175.531 176.870 -0.152 0.000 1.017 50 L CA -0.836 53.684 54.840 -0.533 0.000 0.891 50 L CB 1.259 43.253 42.059 -0.108 0.000 1.482 50 L HN -0.021 nan 8.230 nan 0.000 0.410 51 Y N 2.208 122.596 120.300 0.147 0.000 2.499 51 Y HA 0.899 5.450 4.550 0.001 0.000 0.347 51 Y C -1.472 174.538 175.900 0.183 0.000 0.987 51 Y CA -0.927 57.316 58.100 0.238 0.000 1.044 51 Y CB 1.970 40.661 38.460 0.386 0.000 1.245 51 Y HN 0.961 nan 8.280 nan 0.000 0.461 52 L N 3.269 124.068 121.223 -0.707 0.000 2.506 52 L HA 0.707 5.049 4.340 0.002 0.000 0.257 52 L C -1.625 174.934 176.870 -0.519 0.000 0.964 52 L CA -0.770 53.825 54.840 -0.409 0.000 0.836 52 L CB 2.201 44.277 42.059 0.027 0.000 1.384 52 L HN 0.711 nan 8.230 nan 0.000 0.410 53 N N 0.074 118.663 118.700 -0.186 0.000 2.719 53 N HA 0.222 4.963 4.740 0.002 0.000 0.133 53 N C 0.641 176.212 175.510 0.102 0.000 1.637 53 N CA 0.306 53.364 53.050 0.013 0.000 1.184 53 N CB 0.528 39.056 38.487 0.069 0.000 0.995 53 N HN 0.764 nan 8.380 nan 0.000 0.423 54 Q N 0.325 120.177 119.800 0.088 0.000 2.339 54 Q HA 0.314 4.655 4.340 0.002 0.000 0.205 54 Q C 0.056 176.089 176.000 0.054 0.000 0.925 54 Q CA 0.601 56.443 55.803 0.064 0.000 0.898 54 Q CB 0.159 28.934 28.738 0.062 0.000 1.013 54 Q HN 0.479 nan 8.270 nan 0.000 0.504 55 N N 0.847 119.588 118.700 0.070 0.000 2.823 55 N HA 0.157 4.898 4.740 0.002 0.000 0.324 55 N C -0.337 175.214 175.510 0.068 0.000 1.336 55 N CA -0.873 52.215 53.050 0.064 0.000 0.861 55 N CB 0.625 39.155 38.487 0.072 0.000 1.157 55 N HN -0.144 nan 8.380 nan 0.000 0.585 56 K N 1.558 121.999 120.400 0.069 0.000 2.319 56 K HA 0.221 4.542 4.320 0.002 0.000 0.265 56 K C -2.552 174.107 176.600 0.099 0.000 1.000 56 K CA -1.176 55.154 56.287 0.072 0.000 0.943 56 K CB -0.416 32.120 32.500 0.061 0.000 0.950 56 K HN 0.310 nan 8.250 nan 0.000 0.485 57 P HA 0.090 nan 4.420 nan 0.000 0.268 57 P C -0.836 176.561 177.300 0.162 0.000 1.205 57 P CA -0.263 62.914 63.100 0.129 0.000 0.771 57 P CB 0.417 32.181 31.700 0.107 0.000 0.858 58 K N 2.086 122.635 120.400 0.249 0.000 2.316 58 K HA 0.593 4.914 4.320 0.002 0.000 0.267 58 K C -0.668 176.104 176.600 0.288 0.000 1.025 58 K CA -0.568 55.875 56.287 0.260 0.000 0.896 58 K CB 0.361 33.047 32.500 0.310 0.000 1.124 58 K HN 0.524 nan 8.250 nan 0.000 0.451 59 A N 3.026 125.960 122.820 0.190 0.000 2.282 59 A HA 0.766 5.088 4.320 0.002 0.000 0.319 59 A C -0.335 177.373 177.584 0.206 0.000 1.121 59 A CA -0.440 51.677 52.037 0.134 0.000 0.836 59 A CB 0.730 19.762 19.000 0.053 0.000 1.146 59 A HN 0.873 nan 8.150 nan 0.000 0.494 60 A N 0.520 123.445 122.820 0.175 0.000 2.445 60 A HA 0.394 4.716 4.320 0.002 0.000 0.242 60 A C 0.512 178.155 177.584 0.098 0.000 1.075 60 A CA -0.020 52.159 52.037 0.236 0.000 0.777 60 A CB -0.125 18.992 19.000 0.195 0.000 1.013 60 A HN 0.895 nan 8.150 nan 0.000 0.493 61 E N 0.530 120.781 120.200 0.086 0.000 2.414 61 E HA 0.314 4.665 4.350 0.002 0.000 0.263 61 E C 1.309 177.922 176.600 0.021 0.000 1.000 61 E CA 0.976 57.403 56.400 0.045 0.000 0.914 61 E CB 0.025 29.746 29.700 0.035 0.000 0.948 61 E HN 1.431 nan 8.360 nan 0.000 0.444 62 G N 3.463 112.271 108.800 0.013 0.000 2.267 62 G HA2 -0.324 3.637 3.960 0.002 0.000 0.257 62 G HA3 -0.324 3.637 3.960 0.002 0.000 0.257 62 G C 0.167 175.058 174.900 -0.015 0.000 0.998 62 G CA 0.247 45.347 45.100 0.001 0.000 0.620 62 G HN 0.576 nan 8.290 nan 0.000 0.529 63 L N 2.067 123.267 121.223 -0.038 0.000 2.540 63 L HA 0.435 4.776 4.340 0.002 0.000 0.276 63 L C 0.386 177.256 176.870 0.000 0.000 1.212 63 L CA -0.087 54.697 54.840 -0.093 0.000 0.893 63 L CB 0.667 42.625 42.059 -0.168 0.000 1.138 63 L HN 0.215 nan 8.230 nan 0.000 0.491 64 D N 2.811 123.253 120.400 0.071 0.000 2.367 64 D HA -0.012 4.629 4.640 0.002 0.000 0.255 64 D C 1.162 177.562 176.300 0.167 0.000 1.300 64 D CA 0.539 54.613 54.000 0.123 0.000 0.959 64 D CB 0.716 41.602 40.800 0.144 0.000 1.064 64 D HN 0.728 nan 8.370 nan 0.000 0.509 65 T N 0.715 115.326 114.554 0.094 0.000 3.163 65 T HA -0.105 4.246 4.350 0.002 0.000 0.260 65 T C 1.173 175.907 174.700 0.055 0.000 1.156 65 T CA 0.525 62.676 62.100 0.085 0.000 1.072 65 T CB 0.106 69.008 68.868 0.057 0.000 0.937 65 T HN 0.213 nan 8.240 nan 0.000 0.528 66 Q N 0.351 120.175 119.800 0.040 0.000 2.360 66 Q HA 0.288 4.629 4.340 0.002 0.000 0.202 66 Q C 1.822 177.803 176.000 -0.031 0.000 0.915 66 Q CA 0.315 56.120 55.803 0.004 0.000 0.943 66 Q CB 0.307 29.045 28.738 0.000 0.000 1.064 66 Q HN 0.636 nan 8.270 nan 0.000 0.511 67 R N -1.584 118.896 120.500 -0.033 0.000 2.320 67 R HA 0.225 4.567 4.340 0.002 0.000 0.193 67 R C -0.150 175.958 176.300 -0.319 0.000 0.885 67 R CA 0.064 56.054 56.100 -0.183 0.000 1.085 67 R CB 0.722 30.888 30.300 -0.224 0.000 1.253 67 R HN -0.016 nan 8.270 nan 0.000 0.636 68 F N 1.763 121.658 119.950 -0.092 0.000 2.415 68 F HA 0.334 4.862 4.527 0.002 0.000 0.348 68 F C 0.407 176.150 175.800 -0.095 0.000 1.119 68 F CA -0.474 57.456 58.000 -0.117 0.000 1.069 68 F CB 1.769 40.698 39.000 -0.119 0.000 1.124 68 F HN -0.066 nan 8.300 nan 0.000 0.472 69 S N 1.486 117.211 115.700 0.041 0.000 2.618 69 S HA 0.973 5.444 4.470 0.002 0.000 0.277 69 S C -0.720 173.875 174.600 -0.008 0.000 1.138 69 S CA -0.849 57.361 58.200 0.018 0.000 0.844 69 S CB 1.905 65.100 63.200 -0.010 0.000 1.127 69 S HN 0.926 nan 8.310 nan 0.000 0.474 70 G N 0.205 109.021 108.800 0.027 0.000 2.659 70 G HA2 0.760 4.721 3.960 0.002 0.000 0.296 70 G HA3 0.760 4.721 3.960 0.002 0.000 0.296 70 G C -1.687 173.257 174.900 0.074 0.000 1.369 70 G CA -1.050 44.086 45.100 0.060 0.000 0.937 70 G HN 0.987 nan 8.290 nan 0.000 0.485 71 K N -0.356 120.100 120.400 0.093 0.000 2.533 71 K HA 0.732 5.053 4.320 0.002 0.000 0.272 71 K C -1.271 175.351 176.600 0.037 0.000 0.985 71 K CA -1.175 55.145 56.287 0.054 0.000 0.876 71 K CB 2.620 35.128 32.500 0.014 0.000 1.452 71 K HN 0.529 nan 8.250 nan 0.000 0.439 72 R N 2.146 122.611 120.500 -0.059 0.000 2.393 72 R HA 0.405 4.746 4.340 0.002 0.000 0.315 72 R C -1.360 174.815 176.300 -0.209 0.000 0.952 72 R CA -0.668 55.276 56.100 -0.259 0.000 0.842 72 R CB 0.988 31.076 30.300 -0.354 0.000 1.163 72 R HN 0.700 nan 8.270 nan 0.000 0.450 73 L N 6.100 127.188 121.223 -0.225 0.000 2.337 73 L HA 0.400 4.741 4.340 0.002 0.000 0.269 73 L C 0.932 177.702 176.870 -0.166 0.000 1.018 73 L CA -0.160 54.596 54.840 -0.139 0.000 0.876 73 L CB 1.422 43.437 42.059 -0.074 0.000 1.236 73 L HN 1.130 nan 8.230 nan 0.000 0.436 74 G N 2.765 111.471 108.800 -0.157 0.000 2.574 74 G HA2 -0.328 3.633 3.960 0.002 0.000 0.301 74 G HA3 -0.328 3.633 3.960 0.002 0.000 0.301 74 G C 0.255 175.028 174.900 -0.211 0.000 1.166 74 G CA 0.453 45.473 45.100 -0.133 0.000 0.971 74 G HN 0.586 nan 8.290 nan 0.000 0.542 75 D N 1.455 121.759 120.400 -0.160 0.000 2.463 75 D HA 0.407 5.048 4.640 0.002 0.000 0.224 75 D C 0.282 176.509 176.300 -0.120 0.000 1.174 75 D CA 0.542 54.457 54.000 -0.142 0.000 0.829 75 D CB 0.525 41.320 40.800 -0.007 0.000 0.993 75 D HN 0.345 nan 8.370 nan 0.000 0.497 76 T N 0.568 114.989 114.554 -0.222 0.000 2.779 76 T HA 0.404 4.755 4.350 0.002 0.000 0.280 76 T C -0.299 174.290 174.700 -0.185 0.000 0.987 76 T CA -0.443 61.631 62.100 -0.043 0.000 0.966 76 T CB 0.703 69.587 68.868 0.026 0.000 0.933 76 T HN -0.165 nan 8.240 nan 0.000 0.442 77 F N 2.258 122.305 119.950 0.163 0.000 2.427 77 F HA 0.548 5.075 4.527 0.001 0.000 0.346 77 F C 0.116 176.180 175.800 0.441 0.000 1.120 77 F CA -0.996 57.146 58.000 0.237 0.000 1.033 77 F CB 1.241 40.339 39.000 0.164 0.000 1.126 77 F HN 0.176 nan 8.300 nan 0.000 0.462 78 V N 5.004 125.181 119.914 0.438 0.000 2.459 78 V HA 0.417 4.538 4.120 0.002 0.000 0.295 78 V C -0.659 175.457 176.094 0.036 0.000 1.029 78 V CA -0.792 61.657 62.300 0.247 0.000 0.874 78 V CB 1.770 33.644 31.823 0.085 0.000 0.985 78 V HN 0.532 nan 8.190 nan 0.000 0.438 79 L N 4.717 125.691 121.223 -0.416 0.000 2.296 79 L HA 0.743 5.084 4.340 0.002 0.000 0.286 79 L C 0.031 176.619 176.870 -0.469 0.000 1.023 79 L CA 0.610 55.021 54.840 -0.716 0.000 0.812 79 L CB 1.870 42.949 42.059 -1.633 0.000 1.223 79 L HN 0.744 nan 8.230 nan 0.000 0.421 80 T N 6.255 120.621 114.554 -0.313 0.000 2.809 80 T HA 0.497 4.848 4.350 0.002 0.000 0.284 80 T C -1.100 173.398 174.700 -0.337 0.000 0.992 80 T CA -0.225 61.706 62.100 -0.282 0.000 0.957 80 T CB 1.103 69.866 68.868 -0.176 0.000 0.942 80 T HN 0.462 nan 8.240 nan 0.000 0.439 81 L N 4.249 125.204 121.223 -0.446 0.000 2.294 81 L HA 0.446 4.787 4.340 0.002 0.000 0.283 81 L C 1.472 178.096 176.870 -0.409 0.000 1.015 81 L CA -0.030 54.443 54.840 -0.612 0.000 0.831 81 L CB 1.000 42.618 42.059 -0.734 0.000 1.217 81 L HN 0.704 nan 8.230 nan 0.000 0.420 82 S N 2.285 117.774 115.700 -0.351 0.000 2.359 82 S HA -0.115 4.356 4.470 0.002 0.000 0.223 82 S C 0.286 174.791 174.600 -0.158 0.000 1.039 82 S CA 1.254 59.328 58.200 -0.211 0.000 1.042 82 S CB -0.544 62.553 63.200 -0.171 0.000 0.915 82 S HN 0.769 nan 8.310 nan 0.000 0.439 83 D N -0.151 120.148 120.400 -0.168 0.000 2.686 83 D HA 0.295 4.936 4.640 0.002 0.000 0.249 83 D C -1.201 175.074 176.300 -0.042 0.000 1.260 83 D CA -0.838 53.116 54.000 -0.077 0.000 0.910 83 D CB 0.353 41.115 40.800 -0.062 0.000 1.323 83 D HN 0.163 nan 8.370 nan 0.000 0.561 84 F N 2.651 122.504 119.950 -0.161 0.000 2.541 84 F HA 0.279 4.807 4.527 0.002 0.000 0.378 84 F C 0.351 176.100 175.800 -0.085 0.000 1.068 84 F CA 0.013 57.922 58.000 -0.152 0.000 1.199 84 F CB 0.445 39.379 39.000 -0.110 0.000 1.091 84 F HN 0.219 nan 8.300 nan 0.000 0.555 85 R N 4.794 125.018 120.500 -0.460 0.000 2.873 85 R HA 0.369 4.710 4.340 0.002 0.000 0.264 85 R C 1.212 177.139 176.300 -0.622 0.000 1.026 85 R CA -1.037 54.814 56.100 -0.415 0.000 1.002 85 R CB 1.452 31.625 30.300 -0.213 0.000 1.174 85 R HN 0.677 nan 8.270 nan 0.000 0.488 86 R N 1.503 121.771 120.500 -0.386 0.000 2.105 86 R HA -0.153 4.188 4.340 0.002 0.000 0.239 86 R C 1.503 177.684 176.300 -0.198 0.000 1.135 86 R CA 1.972 57.894 56.100 -0.297 0.000 0.967 86 R CB 0.113 30.328 30.300 -0.141 0.000 0.861 86 R HN 0.631 nan 8.270 nan 0.000 0.442 87 E N -0.212 119.900 120.200 -0.147 0.000 2.478 87 E HA -0.143 4.208 4.350 0.002 0.000 0.198 87 E C 0.359 176.923 176.600 -0.060 0.000 1.046 87 E CA 0.682 57.045 56.400 -0.061 0.000 0.870 87 E CB -0.189 29.484 29.700 -0.045 0.000 0.818 87 E HN 0.359 nan 8.360 nan 0.000 0.527 88 N N 1.233 119.849 118.700 -0.140 0.000 2.412 88 N HA 0.010 4.751 4.740 0.002 0.000 0.184 88 N C -0.129 175.546 175.510 0.274 0.000 1.101 88 N CA 0.118 53.155 53.050 -0.022 0.000 0.881 88 N CB 0.285 38.781 38.487 0.015 0.000 0.969 88 N HN 0.363 nan 8.380 nan 0.000 0.459 89 E N 0.450 120.744 120.200 0.158 0.000 2.384 89 E HA 0.353 4.704 4.350 0.002 0.000 0.266 89 E C 0.607 177.297 176.600 0.151 0.000 1.012 89 E CA 0.042 56.573 56.400 0.218 0.000 0.901 89 E CB 0.690 30.535 29.700 0.242 0.000 0.967 89 E HN 0.287 nan 8.360 nan 0.000 0.435 90 G N 2.034 110.609 108.800 -0.375 0.000 2.351 90 G HA2 0.035 3.996 3.960 0.002 0.000 0.279 90 G HA3 0.035 3.996 3.960 0.002 0.000 0.279 90 G C -1.966 172.423 174.900 -0.851 0.000 1.297 90 G CA -1.004 43.744 45.100 -0.588 0.000 0.886 90 G HN 0.365 nan 8.290 nan 0.000 0.493 91 Y N -0.083 119.888 120.300 -0.548 0.000 2.341 91 Y HA 0.715 5.266 4.550 0.002 0.000 0.337 91 Y C -0.469 175.314 175.900 -0.195 0.000 1.014 91 Y CA -0.467 57.389 58.100 -0.407 0.000 1.111 91 Y CB 1.701 39.492 38.460 -1.114 0.000 1.194 91 Y HN 0.474 nan 8.280 nan 0.000 0.462 92 Y N 4.066 124.587 120.300 0.368 0.000 2.393 92 Y HA 0.622 5.173 4.550 0.001 0.000 0.341 92 Y C -0.541 175.825 175.900 0.776 0.000 0.988 92 Y CA -1.411 56.991 58.100 0.504 0.000 1.078 92 Y CB 1.374 40.025 38.460 0.318 0.000 1.203 92 Y HN 0.502 nan 8.280 nan 0.000 0.453 93 F N -0.049 120.269 119.950 0.614 0.000 2.713 93 F HA 0.780 5.308 4.527 0.002 0.000 0.311 93 F C -1.189 174.576 175.800 -0.058 0.000 1.141 93 F CA -2.038 56.153 58.000 0.318 0.000 0.939 93 F CB 0.358 39.565 39.000 0.344 0.000 1.325 93 F HN 0.566 nan 8.300 nan 0.000 0.453 94 c N 0.512 118.879 118.600 -0.388 0.000 2.562 94 c HA 0.977 5.548 4.570 0.002 0.000 0.332 94 c C -0.232 173.511 174.090 -0.577 0.000 1.201 94 c CA -0.278 55.607 56.329 -0.740 0.000 1.803 94 c CB 0.899 42.728 42.510 -1.135 0.000 2.328 94 c HN 1.250 nan 8.230 nan 0.000 0.500 95 S N 0.649 116.093 115.700 -0.427 0.000 2.569 95 S HA 0.944 5.415 4.470 0.002 0.000 0.280 95 S C -0.793 173.749 174.600 -0.097 0.000 1.111 95 S CA 0.006 58.002 58.200 -0.340 0.000 0.887 95 S CB 1.598 64.543 63.200 -0.425 0.000 1.095 95 S HN 2.433 nan 8.310 nan 0.000 0.476 96 A N 1.454 124.322 122.820 0.081 0.000 2.594 96 A HA 0.777 5.098 4.320 0.002 0.000 0.295 96 A C -1.350 176.299 177.584 0.109 0.000 1.071 96 A CA -0.879 51.219 52.037 0.101 0.000 0.685 96 A CB 1.023 20.098 19.000 0.125 0.000 1.285 96 A HN 0.860 nan 8.150 nan 0.000 0.405 97 L N 0.536 121.807 121.223 0.079 0.000 2.358 97 L HA 0.841 5.182 4.340 0.002 0.000 0.268 97 L C 0.393 177.333 176.870 0.117 0.000 1.032 97 L CA -0.660 54.233 54.840 0.089 0.000 0.805 97 L CB 2.017 44.094 42.059 0.031 0.000 1.253 97 L HN 0.687 nan 8.230 nan 0.000 0.452 98 S N 1.547 117.334 115.700 0.146 0.000 2.382 98 S HA 0.257 4.728 4.470 0.002 0.000 0.228 98 S C -0.972 173.688 174.600 0.101 0.000 0.996 98 S CA -0.680 57.595 58.200 0.125 0.000 1.094 98 S CB -0.104 63.195 63.200 0.166 0.000 1.209 98 S HN 0.716 nan 8.310 nan 0.000 0.420 99 N N 2.818 121.549 118.700 0.051 0.000 2.696 99 N HA -0.162 4.580 4.740 0.002 0.000 0.256 99 N C 0.571 176.092 175.510 0.018 0.000 1.031 99 N CA 1.365 54.434 53.050 0.030 0.000 0.730 99 N CB -1.713 36.792 38.487 0.031 0.000 0.894 99 N HN 0.841 nan 8.380 nan 0.000 0.544 100 S N -2.909 112.795 115.700 0.005 0.000 2.608 100 S HA -0.222 4.249 4.470 0.002 0.000 0.256 100 S C 0.403 174.978 174.600 -0.042 0.000 1.270 100 S CA 1.088 59.278 58.200 -0.018 0.000 1.465 100 S CB -0.549 62.640 63.200 -0.018 0.000 1.833 100 S HN 0.540 nan 8.310 nan 0.000 0.641 101 I N 1.856 122.400 120.570 -0.044 0.000 2.371 101 I HA 0.404 4.575 4.170 0.002 0.000 0.290 101 I C 0.362 176.333 176.117 -0.243 0.000 1.028 101 I CA 0.220 61.422 61.300 -0.163 0.000 1.345 101 I CB 0.722 38.609 38.000 -0.188 0.000 1.407 101 I HN 0.379 nan 8.210 nan 0.000 0.501 102 M N 6.914 126.320 119.600 -0.323 0.000 2.264 102 M HA 0.394 4.875 4.480 0.002 0.000 0.352 102 M C -1.636 174.342 176.300 -0.537 0.000 1.173 102 M CA -0.258 54.848 55.300 -0.324 0.000 1.075 102 M CB 1.134 33.576 32.600 -0.264 0.000 1.621 102 M HN 0.366 nan 8.290 nan 0.000 0.457 103 Y N 3.289 123.455 120.300 -0.224 0.000 2.446 103 Y HA 0.579 5.130 4.550 0.001 0.000 0.345 103 Y C -1.182 174.613 175.900 -0.174 0.000 0.984 103 Y CA -0.536 57.539 58.100 -0.041 0.000 1.058 103 Y CB 1.557 40.083 38.460 0.111 0.000 1.220 103 Y HN 0.510 nan 8.280 nan 0.000 0.455 104 F N 0.644 120.751 119.950 0.261 0.000 2.546 104 F HA 0.556 5.085 4.527 0.003 0.000 0.320 104 F C 0.323 175.998 175.800 -0.209 0.000 1.076 104 F CA -0.956 57.023 58.000 -0.034 0.000 0.928 104 F CB 1.997 40.969 39.000 -0.047 0.000 1.189 104 F HN 0.465 nan 8.300 nan 0.000 0.465 105 S N 0.128 115.566 115.700 -0.437 0.000 2.681 105 S HA 0.467 4.938 4.470 0.002 0.000 0.270 105 S C -0.425 174.069 174.600 -0.177 0.000 1.209 105 S CA -0.699 57.280 58.200 -0.368 0.000 0.988 105 S CB 0.475 63.357 63.200 -0.530 0.000 1.006 105 S HN 0.648 nan 8.310 nan 0.000 0.558 106 H N -0.780 118.300 119.070 0.017 0.000 2.660 106 H HA 0.361 4.919 4.556 0.002 0.000 0.374 106 H C -0.388 174.995 175.328 0.091 0.000 1.291 106 H CA -0.200 55.818 56.048 -0.051 0.000 1.437 106 H CB 0.199 29.980 29.762 0.032 0.000 1.509 106 H HN 0.406 nan 8.280 nan 0.000 0.614 107 F N 0.219 120.304 119.950 0.225 0.000 2.450 107 F HA 0.165 4.693 4.527 0.002 0.000 0.339 107 F C 0.190 176.220 175.800 0.383 0.000 1.146 107 F CA -0.503 57.670 58.000 0.288 0.000 1.267 107 F CB 0.491 39.627 39.000 0.227 0.000 1.178 107 F HN 0.125 nan 8.300 nan 0.000 0.585 108 V N 4.505 124.831 119.914 0.688 0.000 2.293 108 V HA 0.285 4.407 4.120 0.002 0.000 0.275 108 V C -2.306 174.072 176.094 0.473 0.000 1.021 108 V CA -1.928 60.684 62.300 0.520 0.000 0.815 108 V CB 1.078 33.173 31.823 0.454 0.000 1.025 108 V HN 0.490 nan 8.190 nan 0.000 0.448 109 P HA 0.221 nan 4.420 nan 0.000 0.276 109 P C -0.606 176.767 177.300 0.123 0.000 1.243 109 P CA -0.041 63.255 63.100 0.326 0.000 0.768 109 P CB 1.010 33.094 31.700 0.640 0.000 0.856 110 V N 5.567 125.237 119.914 -0.406 0.000 2.284 110 V HA 0.429 4.550 4.120 0.002 0.000 0.274 110 V C -0.375 175.378 176.094 -0.569 0.000 1.023 110 V CA -0.112 61.941 62.300 -0.412 0.000 0.808 110 V CB -0.545 30.869 31.823 -0.681 0.000 1.035 110 V HN 0.370 nan 8.190 nan 0.000 0.445 111 F N 2.833 122.940 119.950 0.262 0.000 2.640 111 F HA 0.648 5.176 4.527 0.002 0.000 0.324 111 F C 0.082 176.103 175.800 0.369 0.000 1.077 111 F CA -1.038 57.146 58.000 0.308 0.000 0.965 111 F CB 1.586 40.679 39.000 0.155 0.000 1.351 111 F HN 0.145 nan 8.300 nan 0.000 0.487 112 L N 3.095 124.669 121.223 0.584 0.000 2.436 112 L HA 0.363 4.704 4.340 0.002 0.000 0.265 112 L C -2.034 175.001 176.870 0.275 0.000 1.168 112 L CA -1.731 53.364 54.840 0.425 0.000 0.815 112 L CB 0.372 42.620 42.059 0.315 0.000 1.109 112 L HN 0.316 nan 8.230 nan 0.000 0.462 113 P HA 0.097 nan 4.420 nan 0.000 0.269 113 P C -0.600 176.755 177.300 0.092 0.000 1.215 113 P CA -0.383 62.786 63.100 0.116 0.000 0.780 113 P CB 0.638 32.383 31.700 0.075 0.000 0.898 114 A N 0.000 122.857 122.820 0.061 0.000 2.254 114 A HA 0.000 4.321 4.320 0.002 0.000 0.244 114 A CA 0.000 52.062 52.037 0.041 0.000 0.836 114 A CB 0.000 19.014 19.000 0.023 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486