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 2ewc_1_G DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.689 174.700 -0.019 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 4 I N 3.150 123.703 120.570 -0.028 0.000 2.452 4 I HA 0.325 4.495 4.170 0.000 0.000 0.287 4 I C 0.148 176.224 176.117 -0.069 0.000 1.079 4 I CA 0.109 61.387 61.300 -0.037 0.000 1.387 4 I CB 0.590 38.568 38.000 -0.037 0.000 1.404 4 I HN 0.023 nan 8.210 nan 0.000 0.522 5 R N 6.298 126.743 120.500 -0.091 0.000 2.393 5 R HA 0.580 4.920 4.340 0.000 0.000 0.310 5 R C -0.788 175.304 176.300 -0.348 0.000 0.968 5 R CA -0.724 55.231 56.100 -0.242 0.000 0.867 5 R CB 1.512 31.670 30.300 -0.236 0.000 1.124 5 R HN 0.503 nan 8.270 nan 0.000 0.450 6 R N 2.829 123.069 120.500 -0.433 0.000 2.360 6 R HA 0.335 4.675 4.340 0.000 0.000 0.318 6 R C -1.162 174.917 176.300 -0.368 0.000 0.950 6 R CA -0.593 55.342 56.100 -0.274 0.000 0.837 6 R CB 1.209 31.439 30.300 -0.117 0.000 1.165 6 R HN 0.494 nan 8.270 nan 0.000 0.458 7 Y N 0.279 120.618 120.300 0.065 0.000 2.509 7 Y HA 0.165 4.715 4.550 0.000 0.000 0.341 7 Y C 0.406 176.338 175.900 0.052 0.000 1.038 7 Y CA -1.203 56.930 58.100 0.056 0.000 1.089 7 Y CB 1.474 39.973 38.460 0.064 0.000 1.241 7 Y HN 0.663 nan 8.280 nan 0.000 0.468 8 D N 0.178 120.702 120.400 0.206 0.000 2.705 8 D HA -0.148 4.492 4.640 0.000 0.000 0.240 8 D C -1.428 174.938 176.300 0.110 0.000 1.137 8 D CA 0.279 54.357 54.000 0.130 0.000 0.677 8 D CB -0.791 40.080 40.800 0.118 0.000 1.049 8 D HN 0.241 nan 8.370 nan 0.000 0.427 9 V N 1.509 121.469 119.914 0.077 0.000 2.614 9 V HA 0.258 4.378 4.120 0.000 0.000 0.291 9 V C 0.958 177.050 176.094 -0.003 0.000 1.049 9 V CA -0.419 61.909 62.300 0.047 0.000 1.038 9 V CB 1.528 33.360 31.823 0.014 0.000 0.980 9 V HN 0.424 nan 8.190 nan 0.000 0.481 10 N N 3.830 122.477 118.700 -0.090 0.000 2.558 10 N HA 0.188 4.928 4.740 0.000 0.000 0.242 10 N C 0.873 176.257 175.510 -0.211 0.000 0.979 10 N CA -0.392 52.530 53.050 -0.212 0.000 0.931 10 N CB 1.439 39.629 38.487 -0.495 0.000 1.122 10 N HN 0.615 nan 8.380 nan 0.000 0.508 11 E N 2.139 122.273 120.200 -0.109 0.000 2.047 11 E HA -0.147 4.203 4.350 0.000 0.000 0.191 11 E C 0.387 176.940 176.600 -0.078 0.000 0.987 11 E CA 1.251 57.606 56.400 -0.075 0.000 0.799 11 E CB 0.153 29.828 29.700 -0.043 0.000 0.752 11 E HN 0.602 nan 8.360 nan 0.000 0.449 12 D N 0.389 120.743 120.400 -0.077 0.000 2.182 12 D HA -0.136 4.504 4.640 0.000 0.000 0.201 12 D C 1.875 178.138 176.300 -0.062 0.000 0.986 12 D CA 0.994 54.962 54.000 -0.053 0.000 0.847 12 D CB -0.088 40.691 40.800 -0.035 0.000 0.942 12 D HN -0.046 nan 8.370 nan 0.000 0.467 13 R N -0.600 119.819 120.500 -0.136 0.000 2.312 13 R HA 0.263 4.603 4.340 0.000 0.000 0.205 13 R C 0.710 176.952 176.300 -0.096 0.000 0.904 13 R CA 0.532 56.561 56.100 -0.119 0.000 1.052 13 R CB 0.287 30.439 30.300 -0.247 0.000 1.014 13 R HN 0.099 nan 8.270 nan 0.000 0.503 14 G N 1.598 110.327 108.800 -0.118 0.000 2.350 14 G HA2 -0.315 3.645 3.960 0.000 0.000 0.298 14 G HA3 -0.315 3.645 3.960 0.000 0.000 0.298 14 G C -0.703 174.216 174.900 0.033 0.000 1.037 14 G CA 1.072 46.148 45.100 -0.041 0.000 1.074 14 G HN 0.676 nan 8.290 nan 0.000 0.511 15 H N -2.651 116.434 119.070 0.025 0.000 2.985 15 H HA 0.830 5.386 4.556 0.000 0.000 0.360 15 H C -0.492 174.838 175.328 0.003 0.000 1.221 15 H CA -0.672 55.387 56.048 0.019 0.000 1.121 15 H CB 0.853 30.631 29.762 0.026 0.000 1.854 15 H HN 0.096 nan 8.280 nan 0.000 0.551 16 T N 1.440 116.152 114.554 0.263 0.000 2.779 16 T HA 0.378 4.728 4.350 0.000 0.000 0.280 16 T C 1.389 176.181 174.700 0.153 0.000 0.987 16 T CA -0.107 62.104 62.100 0.184 0.000 0.966 16 T CB 1.406 70.335 68.868 0.101 0.000 0.933 16 T HN 0.906 nan 8.240 nan 0.000 0.442 17 G N 2.195 111.084 108.800 0.149 0.000 2.422 17 G HA2 0.092 4.053 3.960 0.000 0.000 0.218 17 G HA3 0.092 4.053 3.960 0.000 0.000 0.218 17 G C 0.178 175.125 174.900 0.079 0.000 1.140 17 G CA 0.674 45.802 45.100 0.047 0.000 0.775 17 G HN 0.510 nan 8.290 nan 0.000 0.545 18 L N 0.305 121.630 121.223 0.170 0.000 2.516 18 L HA 0.581 4.921 4.340 0.000 0.000 0.267 18 L C -1.161 175.902 176.870 0.321 0.000 0.957 18 L CA -0.690 54.298 54.840 0.247 0.000 0.860 18 L CB 2.441 44.651 42.059 0.252 0.000 1.265 18 L HN -0.139 nan 8.230 nan 0.000 0.403 19 V N 4.051 124.142 119.914 0.295 0.000 2.398 19 V HA 0.474 4.594 4.120 0.000 0.000 0.286 19 V C -0.094 176.161 176.094 0.268 0.000 1.026 19 V CA -0.606 61.835 62.300 0.234 0.000 0.868 19 V CB 1.590 33.508 31.823 0.158 0.000 0.982 19 V HN 0.800 nan 8.190 nan 0.000 0.443 20 E N 3.710 124.021 120.200 0.185 0.000 2.174 20 E HA 0.676 5.026 4.350 0.000 0.000 0.282 20 E C -0.524 176.037 176.600 -0.065 0.000 0.992 20 E CA -0.582 55.782 56.400 -0.059 0.000 0.803 20 E CB 1.358 31.127 29.700 0.116 0.000 1.090 20 E HN 0.837 nan 8.360 nan 0.000 0.396 21 A N 4.373 127.138 122.820 -0.092 0.000 2.522 21 A HA 0.614 4.934 4.320 0.000 0.000 0.285 21 A C 0.511 178.115 177.584 0.032 0.000 1.198 21 A CA 0.064 52.113 52.037 0.020 0.000 0.742 21 A CB 0.710 19.776 19.000 0.110 0.000 1.176 21 A HN 0.965 nan 8.150 nan 0.000 0.444 22 G N 2.162 110.958 108.800 -0.008 0.000 2.596 22 G HA2 -0.338 3.622 3.960 0.000 0.000 0.304 22 G HA3 -0.338 3.622 3.960 0.000 0.000 0.304 22 G C 0.473 175.333 174.900 -0.066 0.000 1.189 22 G CA 0.853 45.964 45.100 0.018 0.000 0.986 22 G HN 0.623 nan 8.290 nan 0.000 0.548 23 D N 0.746 121.144 120.400 -0.003 0.000 2.340 23 D HA 0.295 4.935 4.640 0.000 0.000 0.220 23 D C 0.522 176.581 176.300 -0.402 0.000 1.039 23 D CA 0.484 54.336 54.000 -0.248 0.000 0.866 23 D CB 0.099 40.704 40.800 -0.325 0.000 0.913 23 D HN 0.168 nan 8.370 nan 0.000 0.523 24 F N -0.140 119.738 119.950 -0.120 0.000 2.492 24 F HA 0.394 4.921 4.527 0.000 0.000 0.327 24 F C -0.382 175.189 175.800 -0.382 0.000 1.079 24 F CA -0.971 56.989 58.000 -0.067 0.000 0.967 24 F CB 1.300 40.339 39.000 0.064 0.000 1.169 24 F HN -0.265 nan 8.300 nan 0.000 0.472 25 Y N 1.352 121.680 120.300 0.048 0.000 2.346 25 Y HA 0.419 4.970 4.550 0.000 0.000 0.332 25 Y C -1.304 174.528 175.900 -0.114 0.000 0.985 25 Y CA -1.093 57.039 58.100 0.053 0.000 1.112 25 Y CB 1.221 39.694 38.460 0.021 0.000 1.170 25 Y HN 0.409 nan 8.280 nan 0.000 0.447 26 Y N 3.885 124.325 120.300 0.234 0.000 2.342 26 Y HA 0.480 5.030 4.550 0.000 0.000 0.338 26 Y C -0.354 175.631 175.900 0.142 0.000 0.965 26 Y CA -0.810 57.391 58.100 0.168 0.000 1.159 26 Y CB 0.930 39.456 38.460 0.111 0.000 1.157 26 Y HN 0.425 nan 8.280 nan 0.000 0.486 27 L N 4.020 125.362 121.223 0.199 0.000 2.305 27 L HA 0.218 4.559 4.340 0.000 0.000 0.281 27 L C 0.680 177.599 176.870 0.082 0.000 1.085 27 L CA -0.208 54.706 54.840 0.123 0.000 0.813 27 L CB 0.448 42.562 42.059 0.092 0.000 1.157 27 L HN 0.699 nan 8.230 nan 0.000 0.436 28 N N 1.695 120.385 118.700 -0.016 0.000 2.371 28 N HA -0.037 4.703 4.740 0.000 0.000 0.243 28 N C -0.660 174.754 175.510 -0.160 0.000 1.287 28 N CA -0.481 52.475 53.050 -0.157 0.000 0.911 28 N CB 0.570 38.797 38.487 -0.433 0.000 1.142 28 N HN 0.442 nan 8.380 nan 0.000 0.451 29 Y N -0.133 120.099 120.300 -0.114 0.000 2.904 29 Y HA 0.127 4.677 4.550 0.000 0.000 0.336 29 Y C -0.259 175.567 175.900 -0.124 0.000 1.263 29 Y CA -1.110 56.921 58.100 -0.114 0.000 1.547 29 Y CB -0.255 38.136 38.460 -0.114 0.000 1.272 29 Y HN 0.133 nan 8.280 nan 0.000 0.596 30 C N 4.767 124.064 119.300 -0.005 0.000 2.435 30 C HA 0.852 5.312 4.460 0.000 0.000 0.333 30 C C -0.123 174.859 174.990 -0.014 0.000 1.202 30 C CA -0.958 58.035 59.018 -0.042 0.000 1.830 30 C CB 1.080 28.822 27.740 0.003 0.000 2.326 30 C HN 0.860 nan 8.230 nan 0.000 0.507 31 V N 1.147 121.047 119.914 -0.023 0.000 3.048 31 V HA 0.959 5.079 4.120 0.000 0.000 0.303 31 V C -0.050 176.020 176.094 -0.040 0.000 1.214 31 V CA 0.274 62.546 62.300 -0.046 0.000 0.984 31 V CB 2.388 34.192 31.823 -0.032 0.000 1.054 31 V HN 1.250 nan 8.190 nan 0.000 0.430 32 G N 1.680 110.452 108.800 -0.046 0.000 2.547 32 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 32 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 32 G C -0.639 174.237 174.900 -0.040 0.000 1.471 32 G CA -0.334 44.745 45.100 -0.034 0.000 0.798 32 G HN 0.772 nan 8.290 nan 0.000 0.504 33 N N -1.724 116.957 118.700 -0.031 0.000 2.721 33 N HA -0.165 4.575 4.740 0.000 0.000 0.249 33 N C 0.286 175.772 175.510 -0.040 0.000 1.072 33 N CA 1.144 54.177 53.050 -0.028 0.000 0.710 33 N CB -1.260 37.213 38.487 -0.023 0.000 0.993 33 N HN 1.162 nan 8.380 nan 0.000 0.547 34 V N -1.052 118.828 119.914 -0.057 0.000 3.003 34 V HA 0.590 4.711 4.120 0.000 0.000 0.305 34 V C 1.631 177.694 176.094 -0.051 0.000 1.078 34 V CA 1.212 63.464 62.300 -0.079 0.000 1.083 34 V CB 1.175 32.908 31.823 -0.150 0.000 1.039 34 V HN 0.776 nan 8.190 nan 0.000 0.481 35 G N 3.516 112.288 108.800 -0.047 0.000 2.268 35 G HA2 -0.223 3.737 3.960 0.000 0.000 0.240 35 G HA3 -0.223 3.737 3.960 0.000 0.000 0.240 35 G C 0.307 175.210 174.900 0.006 0.000 1.010 35 G CA 0.521 45.618 45.100 -0.004 0.000 0.618 35 G HN 0.920 nan 8.290 nan 0.000 0.516 36 Q N 1.013 120.808 119.800 -0.007 0.000 2.222 36 Q HA 0.483 4.823 4.340 0.000 0.000 0.211 36 Q C 0.279 176.280 176.000 0.002 0.000 1.013 36 Q CA -0.215 55.587 55.803 -0.001 0.000 0.993 36 Q CB 0.572 29.306 28.738 -0.007 0.000 1.151 36 Q HN 0.569 nan 8.270 nan 0.000 0.544 37 D N -0.331 120.072 120.400 0.005 0.000 2.384 37 D HA -0.070 4.570 4.640 0.000 0.000 0.244 37 D C 0.735 177.035 176.300 -0.001 0.000 1.251 37 D CA -0.386 53.621 54.000 0.011 0.000 0.961 37 D CB 0.594 41.401 40.800 0.013 0.000 1.116 37 D HN 0.465 nan 8.370 nan 0.000 0.484 38 I N -0.300 120.276 120.570 0.010 0.000 2.208 38 I HA -0.226 3.944 4.170 0.000 0.000 0.245 38 I C 2.028 178.102 176.117 -0.072 0.000 1.097 38 I CA 1.752 63.049 61.300 -0.005 0.000 1.363 38 I CB -0.522 37.507 38.000 0.047 0.000 1.051 38 I HN 0.651 nan 8.210 nan 0.000 0.413 39 E N -0.257 119.915 120.200 -0.047 0.000 2.077 39 E HA -0.205 4.145 4.350 0.000 0.000 0.193 39 E C 2.200 178.757 176.600 -0.072 0.000 0.989 39 E CA 1.571 57.934 56.400 -0.062 0.000 0.800 39 E CB -0.063 29.625 29.700 -0.020 0.000 0.746 39 E HN 0.577 nan 8.360 nan 0.000 0.452 40 S N 0.681 116.354 115.700 -0.045 0.000 2.382 40 S HA -0.189 4.281 4.470 0.000 0.000 0.228 40 S C 1.875 176.438 174.600 -0.062 0.000 1.027 40 S CA 1.106 59.283 58.200 -0.038 0.000 0.991 40 S CB -0.204 62.984 63.200 -0.019 0.000 0.823 40 S HN 0.337 nan 8.310 nan 0.000 0.469 41 Q N 0.281 120.034 119.800 -0.078 0.000 2.167 41 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 41 Q C 2.112 178.027 176.000 -0.142 0.000 0.970 41 Q CA 0.901 56.659 55.803 -0.076 0.000 0.855 41 Q CB -0.320 28.394 28.738 -0.039 0.000 0.911 41 Q HN 0.535 nan 8.270 nan 0.000 0.438 42 I N 0.974 121.334 120.570 -0.350 0.000 2.202 42 I HA -0.283 3.887 4.170 0.000 0.000 0.242 42 I C 1.633 177.480 176.117 -0.450 0.000 1.091 42 I CA 1.235 62.107 61.300 -0.714 0.000 1.368 42 I CB -0.257 37.214 38.000 -0.882 0.000 1.058 42 I HN 0.223 nan 8.210 nan 0.000 0.410 43 N N 0.494 119.098 118.700 -0.161 0.000 2.166 43 N HA -0.140 4.600 4.740 0.000 0.000 0.186 43 N C 1.953 177.477 175.510 0.024 0.000 1.019 43 N CA 1.179 54.242 53.050 0.022 0.000 0.856 43 N CB -0.277 38.239 38.487 0.047 0.000 0.993 43 N HN 0.398 nan 8.380 nan 0.000 0.426 44 G N 0.421 109.206 108.800 -0.025 0.000 2.422 44 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 44 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 44 G C 1.534 176.438 174.900 0.006 0.000 1.146 44 G CA 0.826 45.922 45.100 -0.006 0.000 0.769 44 G HN 0.380 nan 8.290 nan 0.000 0.547 45 A N 0.445 123.253 122.820 -0.020 0.000 1.897 45 A HA 0.207 4.527 4.320 0.000 0.000 0.215 45 A C 2.116 179.758 177.584 0.097 0.000 1.181 45 A CA 1.170 53.211 52.037 0.006 0.000 0.620 45 A CB -0.458 18.563 19.000 0.034 0.000 0.821 45 A HN 0.229 nan 8.150 nan 0.000 0.443 46 F N 1.070 121.100 119.950 0.133 0.000 2.171 46 F HA -0.126 4.401 4.527 0.000 0.000 0.300 46 F C 2.005 177.822 175.800 0.027 0.000 1.090 46 F CA 1.041 59.102 58.000 0.103 0.000 1.293 46 F CB -0.936 38.137 39.000 0.122 0.000 1.013 46 F HN 0.222 nan 8.300 nan 0.000 0.486 47 D N 0.068 120.583 120.400 0.191 0.000 2.116 47 D HA -0.143 4.497 4.640 0.000 0.000 0.193 47 D C 1.320 177.654 176.300 0.057 0.000 0.998 47 D CA 0.866 54.918 54.000 0.087 0.000 0.836 47 D CB -0.415 40.417 40.800 0.053 0.000 0.951 47 D HN 0.299 nan 8.370 nan 0.000 0.449 51 R N 2.098 122.582 120.500 -0.025 0.000 2.091 51 R HA -0.051 4.289 4.340 0.000 0.000 0.238 51 R C 2.109 178.384 176.300 -0.042 0.000 1.136 51 R CA 1.828 57.909 56.100 -0.031 0.000 0.959 51 R CB 0.049 30.340 30.300 -0.015 0.000 0.856 51 R HN -0.003 nan 8.270 nan 0.000 0.437 52 R N 0.141 120.623 120.500 -0.029 0.000 2.081 52 R HA -0.069 4.271 4.340 0.000 0.000 0.235 52 R C 2.427 178.680 176.300 -0.078 0.000 1.131 52 R CA 1.514 57.595 56.100 -0.031 0.000 0.960 52 R CB -0.328 29.972 30.300 0.001 0.000 0.856 52 R HN 0.260 nan 8.270 nan 0.000 0.436 53 L N 0.028 121.198 121.223 -0.088 0.000 2.131 53 L HA -0.116 4.224 4.340 0.000 0.000 0.210 53 L C 2.528 179.284 176.870 -0.190 0.000 1.092 53 L CA 1.016 55.764 54.840 -0.153 0.000 0.759 53 L CB -0.488 41.486 42.059 -0.142 0.000 0.903 53 L HN 0.262 nan 8.230 nan 0.000 0.435 54 A N -0.024 122.710 122.820 -0.144 0.000 2.067 54 A HA -0.101 4.219 4.320 0.000 0.000 0.219 54 A C 2.213 179.702 177.584 -0.158 0.000 1.158 54 A CA 0.992 52.945 52.037 -0.140 0.000 0.661 54 A CB -0.538 18.401 19.000 -0.101 0.000 0.801 54 A HN 0.383 nan 8.150 nan 0.000 0.452 55 L N -0.345 120.771 121.223 -0.180 0.000 2.191 55 L HA -0.121 4.219 4.340 0.000 0.000 0.212 55 L C 1.757 178.432 176.870 -0.325 0.000 1.103 55 L CA 1.331 56.037 54.840 -0.224 0.000 0.769 55 L CB -0.285 41.630 42.059 -0.240 0.000 0.908 55 L HN 0.428 nan 8.230 nan 0.000 0.438 56 V N -4.013 115.683 119.914 -0.363 0.000 3.121 56 V HA 0.536 4.656 4.120 0.000 0.000 0.344 56 V C 1.084 177.014 176.094 -0.273 0.000 1.390 56 V CA 0.080 62.169 62.300 -0.352 0.000 1.177 56 V CB -0.269 31.312 31.823 -0.403 0.000 1.163 56 V HN 0.413 nan 8.190 nan 0.000 0.484 57 G N 0.904 109.570 108.800 -0.224 0.000 2.176 57 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 57 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 57 G C -0.206 174.572 174.900 -0.203 0.000 1.024 57 G CA 0.731 45.722 45.100 -0.180 0.000 0.755 57 G HN 0.597 nan 8.290 nan 0.000 0.507 58 L N -0.228 120.846 121.223 -0.248 0.000 2.331 58 L HA 0.906 5.247 4.340 0.000 0.000 0.268 58 L C 0.949 177.704 176.870 -0.192 0.000 1.015 58 L CA -0.387 54.303 54.840 -0.249 0.000 0.807 58 L CB 2.077 43.920 42.059 -0.360 0.000 1.293 58 L HN 0.407 nan 8.230 nan 0.000 0.451 59 T N -3.219 111.231 114.554 -0.173 0.000 2.831 59 T HA 0.424 4.774 4.350 0.000 0.000 0.287 59 T C 0.859 175.453 174.700 -0.176 0.000 1.070 59 T CA -0.863 61.137 62.100 -0.167 0.000 1.010 59 T CB 0.864 69.639 68.868 -0.155 0.000 1.264 59 T HN 0.409 nan 8.240 nan 0.000 0.532 60 L N 0.087 121.160 121.223 -0.251 0.000 2.261 60 L HA -0.051 4.289 4.340 0.000 0.000 0.216 60 L C 2.155 178.930 176.870 -0.158 0.000 1.114 60 L CA 1.372 56.013 54.840 -0.332 0.000 0.777 60 L CB -0.749 40.785 42.059 -0.875 0.000 0.910 60 L HN 0.751 nan 8.230 nan 0.000 0.440 61 D N 0.246 120.564 120.400 -0.137 0.000 2.265 61 D HA -0.161 4.479 4.640 0.000 0.000 0.208 61 D C 1.978 178.266 176.300 -0.019 0.000 0.977 61 D CA 1.157 55.120 54.000 -0.062 0.000 0.871 61 D CB 0.178 40.931 40.800 -0.079 0.000 0.925 61 D HN 0.325 nan 8.370 nan 0.000 0.485 62 A N -0.492 122.306 122.820 -0.037 0.000 2.238 62 A HA 0.172 4.492 4.320 0.000 0.000 0.210 62 A C 0.675 178.289 177.584 0.051 0.000 1.179 62 A CA -0.135 51.897 52.037 -0.009 0.000 0.827 62 A CB 0.347 19.292 19.000 -0.092 0.000 0.856 62 A HN 0.031 nan 8.150 nan 0.000 0.488 63 V N 1.541 121.500 119.914 0.075 0.000 2.470 63 V HA 0.116 4.236 4.120 0.000 0.000 0.276 63 V C 1.540 177.717 176.094 0.138 0.000 1.040 63 V CA 0.566 62.946 62.300 0.132 0.000 1.008 63 V CB 1.047 32.998 31.823 0.213 0.000 0.990 63 V HN 0.418 nan 8.190 nan 0.000 0.477 64 V N 1.038 121.028 119.914 0.127 0.000 3.263 64 V HA 0.329 4.449 4.120 0.000 0.000 0.248 64 V C 0.424 176.574 176.094 0.093 0.000 1.145 64 V CA 0.611 62.975 62.300 0.107 0.000 1.107 64 V CB 0.462 32.355 31.823 0.117 0.000 0.797 64 V HN 0.771 nan 8.190 nan 0.000 0.467 68 C N 2.134 121.443 119.300 0.015 0.000 2.322 68 C HA 0.657 5.117 4.460 0.000 0.000 0.324 68 C C -0.336 174.549 174.990 -0.175 0.000 1.284 68 C CA -0.685 58.254 59.018 -0.133 0.000 1.606 68 C CB -0.021 27.804 27.740 0.143 0.000 2.251 68 C HN 0.385 nan 8.230 nan 0.000 0.502 69 L N 3.886 124.833 121.223 -0.459 0.000 2.298 69 L HA 0.592 4.932 4.340 0.000 0.000 0.284 69 L C -0.424 176.344 176.870 -0.170 0.000 1.013 69 L CA 0.020 54.755 54.840 -0.175 0.000 0.824 69 L CB 0.141 42.188 42.059 -0.020 0.000 1.221 69 L HN 0.533 nan 8.230 nan 0.000 0.418 70 F N 1.969 122.006 119.950 0.145 0.000 2.480 70 F HA 0.478 5.005 4.527 0.000 0.000 0.329 70 F C 1.437 177.308 175.800 0.119 0.000 1.091 70 F CA -0.704 57.453 58.000 0.261 0.000 0.972 70 F CB 1.747 40.872 39.000 0.208 0.000 1.150 70 F HN 0.440 nan 8.300 nan 0.000 0.467 71 R N 0.387 121.142 120.500 0.424 0.000 2.092 71 R HA -0.096 4.244 4.340 0.000 0.000 0.231 71 R C -0.350 176.070 176.300 0.200 0.000 1.119 71 R CA 1.332 57.560 56.100 0.212 0.000 0.970 71 R CB 0.058 30.542 30.300 0.306 0.000 0.864 71 R HN 0.619 nan 8.270 nan 0.000 0.440 72 D N -0.017 120.557 120.400 0.289 0.000 2.440 72 D HA 0.012 4.652 4.640 0.000 0.000 0.252 72 D C 0.300 176.684 176.300 0.140 0.000 1.180 72 D CA -0.228 53.908 54.000 0.226 0.000 0.894 72 D CB 1.951 42.879 40.800 0.215 0.000 1.111 72 D HN -0.083 nan 8.370 nan 0.000 0.544 73 V N 4.402 124.313 119.914 -0.005 0.000 3.078 73 V HA -0.091 4.029 4.120 0.000 0.000 0.265 73 V C 1.023 176.786 176.094 -0.551 0.000 1.122 73 V CA 1.047 63.107 62.300 -0.400 0.000 1.141 73 V CB -0.449 31.187 31.823 -0.311 0.000 0.735 73 V HN 0.577 nan 8.190 nan 0.000 0.498 74 W N -0.127 121.034 121.300 -0.232 0.000 2.848 74 W HA 0.021 4.681 4.660 0.000 0.000 0.241 74 W C 1.854 178.247 176.519 -0.210 0.000 1.289 74 W CA 0.310 57.543 57.345 -0.186 0.000 1.396 74 W CB -0.401 29.002 29.460 -0.096 0.000 1.138 74 W HN 0.264 nan 8.180 nan 0.000 0.677 75 N N 0.380 118.999 118.700 -0.136 0.000 2.461 75 N HA 0.015 4.755 4.740 0.000 0.000 0.188 75 N C 1.464 176.848 175.510 -0.210 0.000 1.134 75 N CA 0.529 53.527 53.050 -0.087 0.000 0.878 75 N CB -0.265 38.293 38.487 0.118 0.000 0.972 75 N HN 0.263 nan 8.380 nan 0.000 0.456 76 I N 1.757 122.040 120.570 -0.479 0.000 2.145 76 I HA -0.244 3.926 4.170 0.000 0.000 0.244 76 I C -0.654 175.430 176.117 -0.055 0.000 1.075 76 I CA 1.489 62.612 61.300 -0.295 0.000 1.332 76 I CB -1.183 36.628 38.000 -0.316 0.000 1.033 76 I HN 0.059 nan 8.210 nan 0.000 0.410 77 P HA -0.090 nan 4.420 nan 0.000 0.217 77 P C 0.780 178.090 177.300 0.016 0.000 1.148 77 P CA 0.961 64.058 63.100 -0.005 0.000 0.828 77 P CB -0.150 31.556 31.700 0.009 0.000 0.783 84 K N 1.687 122.161 120.400 0.124 0.000 2.147 84 K HA -0.110 4.210 4.320 0.000 0.000 0.205 84 K C 1.458 178.176 176.600 0.197 0.000 1.049 84 K CA 1.487 57.888 56.287 0.189 0.000 0.936 84 K CB 0.023 32.571 32.500 0.081 0.000 0.722 84 K HN 0.366 nan 8.250 nan 0.000 0.446 85 E N 0.080 120.372 120.200 0.153 0.000 2.208 85 E HA -0.097 4.253 4.350 0.000 0.000 0.193 85 E C 1.787 178.448 176.600 0.102 0.000 0.988 85 E CA 0.759 57.228 56.400 0.114 0.000 0.828 85 E CB 0.238 29.996 29.700 0.096 0.000 0.763 85 E HN 0.224 nan 8.360 nan 0.000 0.478 86 R N -1.104 119.478 120.500 0.138 0.000 2.316 86 R HA 0.132 4.473 4.340 0.000 0.000 0.201 86 R C 1.142 177.386 176.300 -0.093 0.000 0.888 86 R CA 0.030 56.135 56.100 0.008 0.000 1.041 86 R CB 0.333 30.603 30.300 -0.050 0.000 1.115 86 R HN 0.052 nan 8.270 nan 0.000 0.559 87 F N 1.103 121.036 119.950 -0.029 0.000 2.765 87 F HA 0.162 4.689 4.527 0.000 0.000 0.302 87 F C 0.377 176.111 175.800 -0.110 0.000 1.111 87 F CA -0.144 57.825 58.000 -0.051 0.000 1.359 87 F CB -0.048 38.988 39.000 0.061 0.000 1.097 87 F HN -0.040 nan 8.300 nan 0.000 0.577 88 N N 0.707 119.440 118.700 0.056 0.000 2.735 88 N HA -0.203 4.538 4.740 0.000 0.000 0.248 88 N C 1.091 176.533 175.510 -0.114 0.000 1.083 88 N CA 0.917 53.949 53.050 -0.031 0.000 0.703 88 N CB -1.147 37.300 38.487 -0.067 0.000 1.005 88 N HN 0.544 nan 8.380 nan 0.000 0.550 89 G N -1.170 107.507 108.800 -0.205 0.000 2.168 89 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 89 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 89 G C 0.004 174.461 174.900 -0.738 0.000 0.977 89 G CA 0.637 45.471 45.100 -0.443 0.000 0.659 89 G HN 0.551 nan 8.290 nan 0.000 0.533 90 R N -0.171 119.936 120.500 -0.655 0.000 2.371 90 R HA 0.533 4.873 4.340 0.000 0.000 0.312 90 R C -1.108 174.995 176.300 -0.327 0.000 0.980 90 R CA -0.607 55.234 56.100 -0.431 0.000 0.867 90 R CB 0.943 31.148 30.300 -0.159 0.000 1.163 90 R HN 0.225 nan 8.270 nan 0.000 0.492 91 Y N 2.385 122.703 120.300 0.029 0.000 2.420 91 Y HA 0.439 4.989 4.550 0.000 0.000 0.334 91 Y C -1.525 174.340 175.900 -0.057 0.000 1.094 91 Y CA -2.862 55.192 58.100 -0.076 0.000 1.126 91 Y CB 0.468 38.852 38.460 -0.128 0.000 1.217 91 Y HN 0.441 nan 8.280 nan 0.000 0.462 92 P HA 0.470 nan 4.420 nan 0.000 0.278 92 P C -0.958 176.361 177.300 0.031 0.000 1.266 92 P CA -0.612 62.517 63.100 0.049 0.000 0.807 92 P CB 1.074 32.801 31.700 0.045 0.000 1.094 93 A N 1.610 124.454 122.820 0.039 0.000 2.386 93 A HA 0.529 4.849 4.320 0.000 0.000 0.248 93 A C 0.599 178.200 177.584 0.029 0.000 1.082 93 A CA -0.096 51.959 52.037 0.030 0.000 0.789 93 A CB -0.064 18.955 19.000 0.033 0.000 1.025 93 A HN 0.779 nan 8.150 nan 0.000 0.490 94 R N 0.150 120.665 120.500 0.024 0.000 2.733 94 R HA 0.729 5.070 4.340 0.000 0.000 0.272 94 R C -1.338 174.986 176.300 0.040 0.000 1.029 94 R CA -0.963 55.161 56.100 0.039 0.000 0.888 94 R CB 1.294 31.618 30.300 0.041 0.000 1.251 94 R HN 0.781 nan 8.270 nan 0.000 0.464 95 K N 0.318 120.753 120.400 0.058 0.000 2.536 95 K HA 0.613 4.933 4.320 0.000 0.000 0.269 95 K C -1.469 175.189 176.600 0.097 0.000 0.965 95 K CA -0.950 55.370 56.287 0.055 0.000 0.860 95 K CB 2.480 35.001 32.500 0.036 0.000 1.423 95 K HN 0.493 nan 8.250 nan 0.000 0.438 96 S N 0.961 116.724 115.700 0.106 0.000 2.526 96 S HA 0.627 5.097 4.470 0.000 0.000 0.293 96 S C -0.893 173.784 174.600 0.128 0.000 1.092 96 S CA -0.771 57.552 58.200 0.204 0.000 0.980 96 S CB 0.709 64.075 63.200 0.276 0.000 1.048 96 S HN 0.517 nan 8.310 nan 0.000 0.483 97 I N 1.876 122.549 120.570 0.171 0.000 2.647 97 I HA 0.376 4.546 4.170 0.000 0.000 0.295 97 I C -0.408 175.780 176.117 0.118 0.000 1.078 97 I CA -0.532 60.816 61.300 0.080 0.000 1.048 97 I CB 2.275 40.293 38.000 0.030 0.000 1.239 97 I HN 0.492 nan 8.210 nan 0.000 0.421 98 Q N 3.709 123.532 119.800 0.039 0.000 2.257 98 Q HA 0.577 4.917 4.340 0.000 0.000 0.255 98 Q C -1.021 174.933 176.000 -0.075 0.000 0.920 98 Q CA -0.149 55.669 55.803 0.025 0.000 0.927 98 Q CB 1.734 30.479 28.738 0.012 0.000 1.229 98 Q HN 0.696 nan 8.270 nan 0.000 0.433 99 T N 2.345 116.782 114.554 -0.195 0.000 2.942 99 T HA 0.212 4.562 4.350 0.000 0.000 0.327 99 T C -1.372 172.989 174.700 -0.564 0.000 1.360 99 T CA -0.767 61.134 62.100 -0.332 0.000 1.055 99 T CB 1.267 69.930 68.868 -0.341 0.000 1.261 99 T HN 0.599 nan 8.240 nan 0.000 0.485 100 E N 2.101 122.064 120.200 -0.394 0.000 2.404 100 E HA 0.361 4.711 4.350 0.000 0.000 0.261 100 E C -0.666 175.615 176.600 -0.532 0.000 1.074 100 E CA 0.206 56.383 56.400 -0.372 0.000 0.917 100 E CB 0.369 29.980 29.700 -0.149 0.000 0.965 100 E HN 0.449 nan 8.360 nan 0.000 0.433 101 F N -0.740 119.205 119.950 -0.009 0.000 2.556 101 F HA 0.401 4.928 4.527 0.000 0.000 0.327 101 F C 0.848 176.625 175.800 -0.039 0.000 1.059 101 F CA -1.151 56.838 58.000 -0.019 0.000 0.953 101 F CB 1.097 40.113 39.000 0.027 0.000 1.227 101 F HN 0.424 nan 8.300 nan 0.000 0.478 102 A N 1.547 124.415 122.820 0.081 0.000 2.810 102 A HA 0.251 4.571 4.320 0.000 0.000 0.247 102 A C -0.549 176.764 177.584 -0.450 0.000 1.576 102 A CA 0.311 52.257 52.037 -0.153 0.000 1.294 102 A CB -1.454 17.420 19.000 -0.209 0.000 0.976 102 A HN 0.660 nan 8.150 nan 0.000 0.631 103 H N 0.460 119.583 119.070 0.090 0.000 3.086 103 H HA 0.143 4.699 4.556 0.000 0.000 0.353 103 H C -0.501 174.856 175.328 0.048 0.000 1.134 103 H CA -0.677 55.392 56.048 0.036 0.000 1.248 103 H CB 0.862 30.588 29.762 -0.060 0.000 1.878 103 H HN 0.727 nan 8.280 nan 0.000 0.527 104 H N 1.104 120.277 119.070 0.171 0.000 2.948 104 H HA 0.143 4.699 4.556 0.000 0.000 0.351 104 H C 0.117 175.527 175.328 0.137 0.000 1.079 104 H CA 0.512 56.634 56.048 0.122 0.000 1.407 104 H CB 0.852 30.665 29.762 0.086 0.000 1.373 104 H HN 0.687 nan 8.280 nan 0.000 0.605 105 G N 0.940 109.871 108.800 0.218 0.000 2.630 105 G HA2 0.486 4.446 3.960 0.000 0.000 0.223 105 G HA3 0.486 4.446 3.960 0.000 0.000 0.223 105 G C 0.338 175.381 174.900 0.238 0.000 1.434 105 G CA -0.123 45.081 45.100 0.172 0.000 1.057 105 G HN 1.161 nan 8.290 nan 0.000 0.570 106 G N -0.767 108.133 108.800 0.167 0.000 2.598 106 G HA2 -0.090 3.870 3.960 0.000 0.000 0.244 106 G HA3 -0.090 3.870 3.960 0.000 0.000 0.244 106 G C -2.564 172.425 174.900 0.149 0.000 1.302 106 G CA -0.175 45.013 45.100 0.147 0.000 0.903 106 G HN 0.767 nan 8.290 nan 0.000 0.575 107 P HA 0.397 nan 4.420 nan 0.000 0.261 107 P C 0.224 177.624 177.300 0.166 0.000 1.183 107 P CA 0.890 64.054 63.100 0.108 0.000 0.761 107 P CB 0.266 32.009 31.700 0.071 0.000 0.785 108 Q N -0.312 119.561 119.800 0.121 0.000 2.468 108 Q HA -0.198 4.142 4.340 0.000 0.000 0.256 108 Q C 0.845 176.901 176.000 0.094 0.000 0.984 108 Q CA 1.350 57.224 55.803 0.120 0.000 1.110 108 Q CB -2.293 26.530 28.738 0.143 0.000 1.527 108 Q HN 0.711 nan 8.270 nan 0.000 0.535 109 G N -0.434 108.396 108.800 0.050 0.000 2.580 109 G HA2 0.502 4.462 3.960 0.000 0.000 0.278 109 G HA3 0.502 4.462 3.960 0.000 0.000 0.278 109 G C -0.693 174.119 174.900 -0.146 0.000 1.212 109 G CA -0.628 44.364 45.100 -0.181 0.000 0.939 109 G HN 0.174 nan 8.290 nan 0.000 0.513 110 L N -0.133 120.976 121.223 -0.192 0.000 2.305 110 L HA 0.498 4.838 4.340 0.000 0.000 0.281 110 L C 0.368 177.203 176.870 -0.058 0.000 1.085 110 L CA -0.009 54.709 54.840 -0.203 0.000 0.813 110 L CB 0.981 42.821 42.059 -0.366 0.000 1.157 110 L HN 0.455 nan 8.230 nan 0.000 0.436 111 L N 5.045 126.246 121.223 -0.036 0.000 2.878 111 L HA 0.409 4.750 4.340 0.000 0.000 0.253 111 L C -0.567 176.478 176.870 0.292 0.000 1.135 111 L CA -0.135 54.820 54.840 0.192 0.000 0.943 111 L CB 0.276 42.439 42.059 0.173 0.000 1.307 111 L HN 0.530 nan 8.230 nan 0.000 0.545 112 F N 0.801 120.614 119.950 -0.229 0.000 2.635 112 F HA 0.502 5.029 4.527 0.000 0.000 0.314 112 F C -1.447 174.109 175.800 -0.407 0.000 1.119 112 F CA -0.443 57.392 58.000 -0.274 0.000 1.000 112 F CB 1.531 40.352 39.000 -0.298 0.000 1.278 112 F HN -0.160 nan 8.300 nan 0.000 0.446 113 Q N 3.714 122.906 119.800 -1.013 0.000 2.456 113 Q HA 0.812 5.152 4.340 0.000 0.000 0.283 113 Q C -1.911 173.450 176.000 -1.065 0.000 1.084 113 Q CA -1.356 53.971 55.803 -0.795 0.000 0.801 113 Q CB 3.429 31.926 28.738 -0.401 0.000 1.434 113 Q HN 0.553 nan 8.270 nan 0.000 0.419 114 V N 1.241 120.835 119.914 -0.533 0.000 2.971 114 V HA 0.551 4.671 4.120 0.000 0.000 0.309 114 V C -1.810 174.260 176.094 -0.039 0.000 1.130 114 V CA -0.335 61.789 62.300 -0.293 0.000 0.964 114 V CB 2.189 33.953 31.823 -0.098 0.000 1.029 114 V HN 0.988 nan 8.190 nan 0.000 0.427 115 D N 3.491 123.905 120.400 0.024 0.000 2.758 115 D HA 0.923 5.563 4.640 0.000 0.000 0.279 115 D C -0.100 176.265 176.300 0.109 0.000 1.111 115 D CA -0.008 54.039 54.000 0.079 0.000 1.109 115 D CB 1.744 42.599 40.800 0.092 0.000 1.428 115 D HN 1.213 nan 8.370 nan 0.000 0.586 116 G N -1.843 107.028 108.800 0.118 0.000 2.317 116 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 116 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 116 G C -2.031 172.921 174.900 0.087 0.000 1.287 116 G CA -0.275 44.895 45.100 0.117 0.000 0.850 116 G HN 0.743 nan 8.290 nan 0.000 0.515 117 V N -0.063 119.884 119.914 0.056 0.000 2.686 117 V HA 0.848 4.968 4.120 0.000 0.000 0.306 117 V C 0.355 176.488 176.094 0.066 0.000 1.065 117 V CA -0.048 62.224 62.300 -0.047 0.000 0.894 117 V CB 1.143 32.907 31.823 -0.097 0.000 1.004 117 V HN 1.836 nan 8.190 nan 0.000 0.424 118 A N 3.563 126.439 122.820 0.093 0.000 2.387 118 A HA 0.970 5.290 4.320 0.000 0.000 0.303 118 A C -1.772 175.946 177.584 0.223 0.000 1.145 118 A CA -0.677 51.443 52.037 0.137 0.000 0.801 118 A CB 1.915 20.949 19.000 0.056 0.000 1.342 118 A HN 1.130 nan 8.150 nan 0.000 0.440 119 Y N 0.111 120.389 120.300 -0.037 0.000 2.504 119 Y HA 0.639 5.189 4.550 0.000 0.000 0.344 119 Y C -0.557 175.267 175.900 -0.127 0.000 1.023 119 Y CA -0.295 57.674 58.100 -0.218 0.000 1.020 119 Y CB 2.093 40.299 38.460 -0.423 0.000 1.282 119 Y HN 0.824 nan 8.280 nan 0.000 0.454 120 S N 6.084 121.347 115.700 -0.727 0.000 2.603 120 S HA 0.372 4.842 4.470 0.000 0.000 0.274 120 S C -1.653 172.512 174.600 -0.725 0.000 1.168 120 S CA -0.894 56.936 58.200 -0.617 0.000 0.963 120 S CB 0.830 63.865 63.200 -0.274 0.000 1.078 120 S HN 0.649 nan 8.310 nan 0.000 0.477 121 K N 2.578 122.584 120.400 -0.657 0.000 2.219 121 K HA 0.499 4.819 4.320 0.000 0.000 0.258 121 K C 0.878 177.367 176.600 -0.185 0.000 1.008 121 K CA 1.920 57.968 56.287 -0.397 0.000 0.928 121 K CB 0.126 32.525 32.500 -0.168 0.000 0.983 121 K HN 1.354 nan 8.250 nan 0.000 0.484 122 H N 0.000 119.006 119.070 -0.107 0.000 2.539 122 H HA 0.000 4.556 4.556 0.000 0.000 0.296 122 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 122 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496