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 3h8z_1_A DATA FIRST_RESID 10 DATA SEQUENCE AYFQGLPVEV RGSNGAFYKG FVKDVHEDSV TIFFENNWQS ERQIPFGDVR DATA SEQUENCE LPPPAXXXXE ITEGDEVEVY SRAXXXEPCG WWLARVRXXK GDFYVIEYAA DATA SEQUENCE CXXXXNEIVT LERLRPVNPN PLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.635 177.584 0.085 0.000 1.274 10 A CA 0.000 52.099 52.037 0.103 0.000 0.836 10 A CB 0.000 19.047 19.000 0.078 0.000 0.831 11 Y N 0.355 120.620 120.300 -0.058 0.000 2.333 11 Y HA 0.029 4.581 4.550 0.003 0.000 0.290 11 Y C 1.247 176.959 175.900 -0.312 0.000 1.144 11 Y CA 2.320 60.270 58.100 -0.249 0.000 1.228 11 Y CB -0.095 38.079 38.460 -0.476 0.000 0.985 11 Y HN 0.295 nan 8.280 nan 0.000 0.542 12 F N 0.298 120.299 119.950 0.085 0.000 2.664 12 F HA 0.198 4.727 4.527 0.003 0.000 0.303 12 F C 0.922 176.743 175.800 0.036 0.000 1.092 12 F CA -0.331 57.702 58.000 0.055 0.000 1.305 12 F CB -0.492 38.597 39.000 0.149 0.000 1.054 12 F HN -0.108 nan 8.300 nan 0.000 0.565 13 Q N 0.835 120.717 119.800 0.136 0.000 2.269 13 Q HA 0.232 4.574 4.340 0.003 0.000 0.300 13 Q C 1.375 177.459 176.000 0.140 0.000 1.070 13 Q CA 1.115 57.002 55.803 0.139 0.000 0.957 13 Q CB 0.334 29.116 28.738 0.074 0.000 1.131 13 Q HN 0.633 nan 8.270 nan 0.000 0.377 14 G N 3.354 112.295 108.800 0.234 0.000 2.168 14 G HA2 -0.308 3.654 3.960 0.003 0.000 0.263 14 G HA3 -0.308 3.654 3.960 0.003 0.000 0.263 14 G C -0.123 174.971 174.900 0.324 0.000 0.977 14 G CA 0.205 45.469 45.100 0.274 0.000 0.659 14 G HN 0.631 nan 8.290 nan 0.000 0.533 15 L N 2.220 123.614 121.223 0.285 0.000 2.584 15 L HA 0.414 4.756 4.340 0.003 0.000 0.272 15 L C -1.617 175.442 176.870 0.314 0.000 1.195 15 L CA -1.168 53.837 54.840 0.274 0.000 0.920 15 L CB 0.226 42.454 42.059 0.282 0.000 1.173 15 L HN -0.026 nan 8.230 nan 0.000 0.489 16 P HA 0.240 nan 4.420 nan 0.000 0.276 16 P C -1.197 176.128 177.300 0.041 0.000 1.230 16 P CA -0.155 63.059 63.100 0.189 0.000 0.776 16 P CB 1.097 32.953 31.700 0.261 0.000 0.888 17 V N -0.136 119.725 119.914 -0.089 0.000 3.160 17 V HA 0.632 4.754 4.120 0.003 0.000 0.310 17 V C -0.669 175.399 176.094 -0.043 0.000 1.181 17 V CA -1.049 61.227 62.300 -0.040 0.000 1.047 17 V CB 2.337 34.138 31.823 -0.038 0.000 1.068 17 V HN 0.335 nan 8.190 nan 0.000 0.441 18 E N 0.333 120.558 120.200 0.041 0.000 2.212 18 E HA 0.731 5.083 4.350 0.003 0.000 0.268 18 E C -1.617 175.161 176.600 0.297 0.000 0.902 18 E CA -0.834 55.667 56.400 0.168 0.000 0.779 18 E CB 2.621 32.419 29.700 0.163 0.000 1.172 18 E HN 0.572 nan 8.360 nan 0.000 0.409 19 V N 2.778 122.890 119.914 0.331 0.000 2.487 19 V HA 0.284 4.406 4.120 0.003 0.000 0.298 19 V C -0.050 176.070 176.094 0.044 0.000 1.028 19 V CA -0.760 61.674 62.300 0.224 0.000 0.860 19 V CB 1.637 33.568 31.823 0.181 0.000 0.991 19 V HN 0.578 nan 8.190 nan 0.000 0.427 20 R N 3.115 123.420 120.500 -0.325 0.000 2.404 20 R HA 0.358 4.700 4.340 0.003 0.000 0.315 20 R C 0.663 176.797 176.300 -0.277 0.000 1.032 20 R CA 0.237 55.861 56.100 -0.794 0.000 0.992 20 R CB 0.322 30.205 30.300 -0.694 0.000 0.959 20 R HN 0.950 nan 8.270 nan 0.000 0.428 21 G N 1.437 110.133 108.800 -0.173 0.000 2.651 21 G HA2 -0.024 3.938 3.960 0.003 0.000 0.260 21 G HA3 -0.024 3.938 3.960 0.003 0.000 0.260 21 G C 0.504 175.319 174.900 -0.141 0.000 1.216 21 G CA -0.619 44.422 45.100 -0.098 0.000 0.913 21 G HN 0.659 nan 8.290 nan 0.000 0.535 22 S N 0.289 115.919 115.700 -0.116 0.000 2.447 22 S HA -0.130 4.342 4.470 0.003 0.000 0.233 22 S C 2.160 176.722 174.600 -0.064 0.000 1.006 22 S CA 1.161 59.310 58.200 -0.084 0.000 0.957 22 S CB -0.210 62.948 63.200 -0.070 0.000 0.773 22 S HN 0.770 nan 8.310 nan 0.000 0.507 23 N N 0.959 119.622 118.700 -0.062 0.000 2.521 23 N HA 0.106 4.848 4.740 0.003 0.000 0.188 23 N C 1.113 176.563 175.510 -0.099 0.000 1.146 23 N CA 0.999 54.041 53.050 -0.013 0.000 0.893 23 N CB -0.618 37.922 38.487 0.089 0.000 0.975 23 N HN 0.352 nan 8.380 nan 0.000 0.451 24 G N -1.171 107.523 108.800 -0.177 0.000 2.267 24 G HA2 -0.272 3.690 3.960 0.003 0.000 0.257 24 G HA3 -0.272 3.690 3.960 0.003 0.000 0.257 24 G C 0.347 175.006 174.900 -0.402 0.000 0.998 24 G CA 0.377 45.349 45.100 -0.213 0.000 0.620 24 G HN 0.861 nan 8.290 nan 0.000 0.529 25 A N -0.187 122.229 122.820 -0.673 0.000 2.366 25 A HA 0.680 5.002 4.320 0.003 0.000 0.249 25 A C -0.180 176.947 177.584 -0.762 0.000 1.084 25 A CA 0.122 51.592 52.037 -0.945 0.000 0.794 25 A CB 0.267 18.093 19.000 -1.957 0.000 1.034 25 A HN 0.662 nan 8.150 nan 0.000 0.491 26 F N 0.130 119.766 119.950 -0.523 0.000 2.420 26 F HA 0.527 5.056 4.527 0.003 0.000 0.342 26 F C -0.487 175.062 175.800 -0.418 0.000 1.113 26 F CA 0.286 58.122 58.000 -0.273 0.000 1.059 26 F CB 1.441 40.408 39.000 -0.056 0.000 1.128 26 F HN 0.459 nan 8.300 nan 0.000 0.475 27 Y N 1.604 122.033 120.300 0.215 0.000 2.429 27 Y HA 0.346 4.897 4.550 0.003 0.000 0.342 27 Y C -0.046 175.999 175.900 0.241 0.000 1.004 27 Y CA -1.311 56.909 58.100 0.199 0.000 1.075 27 Y CB 1.684 40.201 38.460 0.096 0.000 1.214 27 Y HN 0.406 nan 8.280 nan 0.000 0.455 28 K N 1.658 122.256 120.400 0.330 0.000 2.322 28 K HA 0.582 4.904 4.320 0.003 0.000 0.283 28 K C -0.096 176.449 176.600 -0.091 0.000 1.042 28 K CA -0.011 56.331 56.287 0.091 0.000 0.958 28 K CB 0.298 32.852 32.500 0.090 0.000 0.984 28 K HN 0.943 nan 8.250 nan 0.000 0.473 29 G N 2.530 111.083 108.800 -0.412 0.000 2.766 29 G HA2 0.651 4.613 3.960 0.003 0.000 0.288 29 G HA3 0.651 4.613 3.960 0.003 0.000 0.288 29 G C -1.720 172.580 174.900 -1.000 0.000 1.408 29 G CA -0.827 43.876 45.100 -0.662 0.000 0.852 29 G HN 0.445 nan 8.290 nan 0.000 0.487 30 F N -0.290 119.640 119.950 -0.033 0.000 2.529 30 F HA 0.501 5.030 4.527 0.003 0.000 0.320 30 F C 0.307 176.163 175.800 0.093 0.000 1.118 30 F CA -0.961 57.099 58.000 0.101 0.000 0.915 30 F CB 2.290 41.444 39.000 0.257 0.000 1.161 30 F HN 0.220 nan 8.300 nan 0.000 0.445 31 V N 3.308 123.369 119.914 0.245 0.000 2.637 31 V HA 0.099 4.221 4.120 0.003 0.000 0.296 31 V C 0.860 177.083 176.094 0.214 0.000 1.046 31 V CA 0.051 62.434 62.300 0.139 0.000 1.066 31 V CB 1.410 33.312 31.823 0.131 0.000 0.968 31 V HN 0.921 nan 8.190 nan 0.000 0.483 32 K N 2.227 122.688 120.400 0.101 0.000 2.273 32 K HA 0.179 4.501 4.320 0.003 0.000 0.206 32 K C -0.078 176.572 176.600 0.084 0.000 1.072 32 K CA 0.295 56.667 56.287 0.141 0.000 0.953 32 K CB 0.619 33.137 32.500 0.030 0.000 1.043 32 K HN 0.790 nan 8.250 nan 0.000 0.477 33 D N 0.362 120.755 120.400 -0.011 0.000 2.645 33 D HA 0.274 4.915 4.640 0.003 0.000 0.228 33 D C -1.398 174.760 176.300 -0.236 0.000 1.148 33 D CA -0.503 53.438 54.000 -0.100 0.000 0.860 33 D CB 2.777 43.489 40.800 -0.147 0.000 1.548 33 D HN -0.139 nan 8.370 nan 0.000 0.460 34 V N 2.228 121.963 119.914 -0.299 0.000 2.448 34 V HA 0.308 4.430 4.120 0.003 0.000 0.295 34 V C -0.067 175.782 176.094 -0.408 0.000 1.025 34 V CA -0.637 61.485 62.300 -0.297 0.000 0.859 34 V CB 1.683 33.330 31.823 -0.293 0.000 0.988 34 V HN 0.488 nan 8.190 nan 0.000 0.431 35 H N 2.708 121.783 119.070 0.009 0.000 2.713 35 H HA 0.501 5.059 4.556 0.003 0.000 0.340 35 H C 1.239 176.655 175.328 0.146 0.000 1.271 35 H CA 0.140 56.217 56.048 0.048 0.000 1.306 35 H CB 1.295 31.052 29.762 -0.009 0.000 1.839 35 H HN 0.634 nan 8.280 nan 0.000 0.627 36 E N 0.041 120.386 120.200 0.241 0.000 2.153 36 E HA -0.118 4.234 4.350 0.003 0.000 0.194 36 E C 1.306 178.066 176.600 0.267 0.000 0.988 36 E CA 1.828 58.341 56.400 0.189 0.000 0.811 36 E CB -0.902 28.864 29.700 0.110 0.000 0.746 36 E HN 0.803 nan 8.360 nan 0.000 0.466 37 D N -1.035 119.521 120.400 0.259 0.000 2.520 37 D HA 0.421 5.063 4.640 0.003 0.000 0.223 37 D C 0.919 177.315 176.300 0.161 0.000 1.186 37 D CA 0.831 54.989 54.000 0.262 0.000 0.821 37 D CB 0.314 41.186 40.800 0.120 0.000 1.072 37 D HN 0.709 nan 8.370 nan 0.000 0.518 38 S N -1.334 114.338 115.700 -0.046 0.000 2.672 38 S HA 0.710 5.182 4.470 0.003 0.000 0.271 38 S C -0.942 173.344 174.600 -0.524 0.000 1.171 38 S CA -0.016 57.928 58.200 -0.427 0.000 0.817 38 S CB 1.417 64.492 63.200 -0.207 0.000 1.150 38 S HN 1.089 nan 8.310 nan 0.000 0.478 39 V N -1.549 118.053 119.914 -0.520 0.000 2.823 39 V HA 0.830 4.951 4.120 0.003 0.000 0.312 39 V C -0.408 175.582 176.094 -0.174 0.000 1.072 39 V CA -0.666 61.443 62.300 -0.319 0.000 0.937 39 V CB 1.254 32.823 31.823 -0.423 0.000 1.013 39 V HN 0.958 nan 8.190 nan 0.000 0.430 40 T N 5.601 120.110 114.554 -0.075 0.000 2.806 40 T HA 0.741 5.093 4.350 0.003 0.000 0.290 40 T C -0.049 174.497 174.700 -0.255 0.000 0.966 40 T CA 0.079 62.091 62.100 -0.147 0.000 1.060 40 T CB 0.637 69.476 68.868 -0.049 0.000 0.927 40 T HN 0.984 nan 8.240 nan 0.000 0.485 41 I N -1.262 119.073 120.570 -0.391 0.000 3.174 41 I HA 0.814 4.986 4.170 0.003 0.000 0.313 41 I C -1.579 174.155 176.117 -0.639 0.000 1.155 41 I CA -1.588 59.463 61.300 -0.414 0.000 0.977 41 I CB 1.876 39.607 38.000 -0.448 0.000 1.248 41 I HN 0.327 nan 8.210 nan 0.000 0.453 42 F N 2.239 122.102 119.950 -0.144 0.000 2.444 42 F HA 0.575 5.104 4.527 0.003 0.000 0.342 42 F C -0.258 175.343 175.800 -0.332 0.000 1.121 42 F CA -0.426 57.459 58.000 -0.193 0.000 0.997 42 F CB 1.263 40.162 39.000 -0.168 0.000 1.130 42 F HN 0.234 nan 8.300 nan 0.000 0.454 43 F N 1.210 121.143 119.950 -0.029 0.000 2.506 43 F HA 0.080 4.609 4.527 0.003 0.000 0.351 43 F C 1.037 176.745 175.800 -0.153 0.000 1.136 43 F CA -0.300 57.640 58.000 -0.100 0.000 1.298 43 F CB 0.347 39.295 39.000 -0.086 0.000 1.145 43 F HN 0.471 nan 8.300 nan 0.000 0.593 44 E N 2.426 122.703 120.200 0.129 0.000 2.413 44 E HA -0.092 4.260 4.350 0.003 0.000 0.263 44 E C 0.194 176.830 176.600 0.061 0.000 1.015 44 E CA 0.112 56.607 56.400 0.159 0.000 0.916 44 E CB 0.188 30.044 29.700 0.260 0.000 0.947 44 E HN 0.676 nan 8.360 nan 0.000 0.440 45 N N 2.199 120.895 118.700 -0.007 0.000 2.753 45 N HA -0.244 4.498 4.740 0.003 0.000 0.251 45 N C -1.006 174.493 175.510 -0.018 0.000 1.097 45 N CA 1.091 54.160 53.050 0.032 0.000 0.786 45 N CB -1.250 37.291 38.487 0.090 0.000 1.137 45 N HN 0.511 nan 8.380 nan 0.000 0.566 46 N N -0.606 118.003 118.700 -0.152 0.000 2.722 46 N HA 0.199 4.941 4.740 0.003 0.000 0.242 46 N C -0.134 175.338 175.510 -0.063 0.000 1.398 46 N CA -0.467 52.569 53.050 -0.022 0.000 0.755 46 N CB -0.210 38.327 38.487 0.084 0.000 1.268 46 N HN 0.175 nan 8.380 nan 0.000 0.522 47 W N 0.661 121.974 121.300 0.022 0.000 3.077 47 W HA 0.097 4.759 4.660 0.003 0.000 0.245 47 W C 1.443 177.798 176.519 -0.274 0.000 1.316 47 W CA -0.119 57.031 57.345 -0.325 0.000 1.537 47 W CB 0.515 29.755 29.460 -0.367 0.000 1.131 47 W HN 0.426 nan 8.180 nan 0.000 0.695 48 Q N -0.458 119.457 119.800 0.190 0.000 2.302 48 Q HA 0.047 4.389 4.340 0.003 0.000 0.202 48 Q C 0.934 177.131 176.000 0.328 0.000 0.936 48 Q CA 0.638 56.570 55.803 0.214 0.000 0.886 48 Q CB 0.252 29.078 28.738 0.146 0.000 0.986 48 Q HN -0.070 nan 8.270 nan 0.000 0.487 49 S N 1.496 117.421 115.700 0.374 0.000 2.520 49 S HA 0.185 4.657 4.470 0.003 0.000 0.324 49 S C -0.690 174.036 174.600 0.210 0.000 1.069 49 S CA -0.796 57.561 58.200 0.262 0.000 1.121 49 S CB 0.179 63.478 63.200 0.166 0.000 0.971 49 S HN 0.248 nan 8.310 nan 0.000 0.463 50 E N 4.316 124.547 120.200 0.052 0.000 2.383 50 E HA 0.382 4.734 4.350 0.003 0.000 0.264 50 E C -0.479 176.016 176.600 -0.176 0.000 1.050 50 E CA -0.695 55.518 56.400 -0.312 0.000 0.896 50 E CB 0.520 29.991 29.700 -0.383 0.000 0.982 50 E HN 0.328 nan 8.360 nan 0.000 0.424 51 R N 1.838 122.185 120.500 -0.254 0.000 2.621 51 R HA 0.277 4.619 4.340 0.003 0.000 0.284 51 R C -1.152 175.022 176.300 -0.210 0.000 0.998 51 R CA -1.056 54.950 56.100 -0.156 0.000 0.895 51 R CB 1.730 31.975 30.300 -0.092 0.000 1.195 51 R HN 0.627 nan 8.270 nan 0.000 0.450 52 Q N 2.163 121.873 119.800 -0.150 0.000 2.307 52 Q HA 0.543 4.885 4.340 0.003 0.000 0.262 52 Q C -0.911 174.996 176.000 -0.155 0.000 0.961 52 Q CA -0.332 55.373 55.803 -0.164 0.000 0.882 52 Q CB 1.086 29.734 28.738 -0.150 0.000 1.264 52 Q HN 0.421 nan 8.270 nan 0.000 0.446 53 I N 6.403 126.852 120.570 -0.202 0.000 2.466 53 I HA 0.416 4.588 4.170 0.003 0.000 0.289 53 I C -2.382 173.598 176.117 -0.229 0.000 1.026 53 I CA -2.533 58.656 61.300 -0.186 0.000 1.078 53 I CB 1.576 39.447 38.000 -0.216 0.000 1.249 53 I HN 0.598 nan 8.210 nan 0.000 0.429 54 P HA 0.142 nan 4.420 nan 0.000 0.271 54 P C 0.802 178.031 177.300 -0.119 0.000 1.218 54 P CA -0.120 62.904 63.100 -0.126 0.000 0.780 54 P CB 0.790 32.467 31.700 -0.038 0.000 0.901 55 F N 1.986 121.927 119.950 -0.016 0.000 2.192 55 F HA -0.131 4.398 4.527 0.003 0.000 0.301 55 F C 2.587 178.390 175.800 0.005 0.000 1.079 55 F CA 2.361 60.353 58.000 -0.014 0.000 1.303 55 F CB -1.364 37.623 39.000 -0.022 0.000 1.024 55 F HN 0.439 nan 8.300 nan 0.000 0.494 56 G N -1.351 107.554 108.800 0.175 0.000 2.559 56 G HA2 -0.167 3.795 3.960 0.003 0.000 0.216 56 G HA3 -0.167 3.795 3.960 0.003 0.000 0.216 56 G C 0.988 175.948 174.900 0.099 0.000 1.126 56 G CA 0.761 45.932 45.100 0.119 0.000 0.778 56 G HN 0.225 nan 8.290 nan 0.000 0.543 57 D N -0.352 120.092 120.400 0.074 0.000 2.363 57 D HA 0.200 4.842 4.640 0.003 0.000 0.214 57 D C 0.145 176.516 176.300 0.119 0.000 1.093 57 D CA 0.083 54.116 54.000 0.055 0.000 0.837 57 D CB 1.228 42.023 40.800 -0.008 0.000 0.948 57 D HN 0.054 nan 8.370 nan 0.000 0.507 58 V N 1.507 121.513 119.914 0.153 0.000 2.555 58 V HA 0.514 4.636 4.120 0.003 0.000 0.302 58 V C 0.096 176.304 176.094 0.189 0.000 1.038 58 V CA -0.899 61.498 62.300 0.162 0.000 0.887 58 V CB 2.428 34.309 31.823 0.096 0.000 0.991 58 V HN 0.054 nan 8.190 nan 0.000 0.434 59 R N 4.032 124.624 120.500 0.153 0.000 2.836 59 R HA 0.784 5.126 4.340 0.003 0.000 0.269 59 R C -1.532 174.776 176.300 0.014 0.000 1.010 59 R CA -0.995 55.133 56.100 0.047 0.000 0.930 59 R CB 1.634 31.887 30.300 -0.078 0.000 1.218 59 R HN 0.490 nan 8.270 nan 0.000 0.473 60 L N 1.493 122.713 121.223 -0.006 0.000 2.436 60 L HA 0.406 4.748 4.340 0.003 0.000 0.265 60 L C -1.953 174.879 176.870 -0.062 0.000 1.168 60 L CA -2.156 52.680 54.840 -0.006 0.000 0.815 60 L CB 0.693 42.760 42.059 0.012 0.000 1.109 60 L HN 0.463 nan 8.230 nan 0.000 0.462 61 P HA 0.226 nan 4.420 nan 0.000 0.274 61 P C -2.592 174.637 177.300 -0.118 0.000 1.256 61 P CA -1.498 61.541 63.100 -0.101 0.000 0.795 61 P CB -0.286 31.383 31.700 -0.053 0.000 1.038 62 P HA 0.229 nan 4.420 nan 0.000 0.272 62 P C -2.258 174.981 177.300 -0.101 0.000 1.223 62 P CA -0.990 62.014 63.100 -0.160 0.000 0.784 62 P CB -1.344 30.223 31.700 -0.222 0.000 0.923 63 P HA 0.102 nan 4.420 nan 0.000 0.267 63 P C -0.359 176.912 177.300 -0.049 0.000 1.201 63 P CA 0.345 63.415 63.100 -0.050 0.000 0.775 63 P CB 0.239 31.911 31.700 -0.045 0.000 0.854 70 I N 4.222 124.822 120.570 0.050 0.000 2.379 70 I HA 0.200 4.372 4.170 0.003 0.000 0.290 70 I C 0.705 176.905 176.117 0.138 0.000 1.063 70 I CA 0.204 61.551 61.300 0.079 0.000 1.351 70 I CB 0.061 38.091 38.000 0.050 0.000 1.410 70 I HN 0.491 nan 8.210 nan 0.000 0.505 71 T N 2.557 117.173 114.554 0.102 0.000 2.916 71 T HA 0.456 4.808 4.350 0.003 0.000 0.292 71 T C -0.112 174.640 174.700 0.086 0.000 1.064 71 T CA -1.077 61.078 62.100 0.092 0.000 1.011 71 T CB 1.777 70.676 68.868 0.053 0.000 1.152 71 T HN 0.444 nan 8.240 nan 0.000 0.510 72 E N 0.094 120.333 120.200 0.065 0.000 2.481 72 E HA 0.308 4.660 4.350 0.003 0.000 0.263 72 E C 1.304 177.930 176.600 0.044 0.000 0.992 72 E CA 1.044 57.476 56.400 0.054 0.000 0.938 72 E CB -0.007 29.710 29.700 0.029 0.000 0.933 72 E HN 1.110 nan 8.360 nan 0.000 0.453 73 G N 2.970 111.796 108.800 0.042 0.000 2.299 73 G HA2 -0.247 3.714 3.960 0.003 0.000 0.237 73 G HA3 -0.247 3.714 3.960 0.003 0.000 0.237 73 G C 0.005 174.924 174.900 0.032 0.000 1.027 73 G CA 0.102 45.221 45.100 0.032 0.000 0.619 73 G HN 0.593 nan 8.290 nan 0.000 0.513 74 D N 2.608 123.031 120.400 0.038 0.000 2.488 74 D HA 0.497 5.139 4.640 0.003 0.000 0.238 74 D C 0.932 177.248 176.300 0.026 0.000 1.138 74 D CA 1.011 55.029 54.000 0.030 0.000 0.873 74 D CB 0.598 41.419 40.800 0.035 0.000 1.183 74 D HN 0.899 nan 8.370 nan 0.000 0.458 75 E N 0.790 121.000 120.200 0.018 0.000 2.360 75 E HA 0.488 4.840 4.350 0.003 0.000 0.269 75 E C 0.177 176.783 176.600 0.010 0.000 1.022 75 E CA -0.546 55.864 56.400 0.016 0.000 0.887 75 E CB 0.584 30.293 29.700 0.014 0.000 0.990 75 E HN 0.403 nan 8.360 nan 0.000 0.426 76 V N -1.220 118.704 119.914 0.016 0.000 3.165 76 V HA 0.836 4.958 4.120 0.003 0.000 0.309 76 V C -0.498 175.630 176.094 0.056 0.000 1.267 76 V CA -1.120 61.189 62.300 0.015 0.000 1.067 76 V CB 1.948 33.779 31.823 0.013 0.000 1.082 76 V HN 0.775 nan 8.190 nan 0.000 0.451 77 E N -0.158 120.099 120.200 0.094 0.000 2.227 77 E HA 0.718 5.070 4.350 0.003 0.000 0.268 77 E C -1.597 175.280 176.600 0.461 0.000 0.907 77 E CA -0.766 55.793 56.400 0.265 0.000 0.786 77 E CB 2.665 32.510 29.700 0.241 0.000 1.191 77 E HN 0.707 nan 8.360 nan 0.000 0.411 78 V N 3.267 123.481 119.914 0.501 0.000 2.680 78 V HA 0.329 4.450 4.120 0.003 0.000 0.309 78 V C -1.675 174.590 176.094 0.285 0.000 1.052 78 V CA -0.616 61.906 62.300 0.371 0.000 0.908 78 V CB 1.337 33.220 31.823 0.100 0.000 1.001 78 V HN 0.684 nan 8.190 nan 0.000 0.431 79 Y N 5.391 125.510 120.300 -0.302 0.000 2.477 79 Y HA 0.697 5.248 4.550 0.003 0.000 0.349 79 Y C 0.236 176.016 175.900 -0.200 0.000 0.977 79 Y CA 0.144 57.821 58.100 -0.705 0.000 1.214 79 Y CB 0.632 38.428 38.460 -1.107 0.000 1.124 79 Y HN 0.773 nan 8.280 nan 0.000 0.521 80 S N 5.072 120.655 115.700 -0.193 0.000 2.607 80 S HA 0.651 5.122 4.470 0.003 0.000 0.273 80 S C -1.206 173.383 174.600 -0.019 0.000 1.148 80 S CA -1.189 56.942 58.200 -0.116 0.000 0.833 80 S CB 1.881 65.014 63.200 -0.111 0.000 1.130 80 S HN 0.573 nan 8.310 nan 0.000 0.470 81 R N 0.500 120.942 120.500 -0.097 0.000 2.589 81 R HA 0.809 5.151 4.340 0.003 0.000 0.293 81 R C -0.159 176.040 176.300 -0.169 0.000 0.963 81 R CA -0.716 55.372 56.100 -0.020 0.000 0.905 81 R CB 1.541 31.807 30.300 -0.057 0.000 1.144 81 R HN 0.684 nan 8.270 nan 0.000 0.459 87 P HA 0.571 nan 4.420 nan 0.000 0.276 87 P C -0.050 177.286 177.300 0.060 0.000 1.252 87 P CA -0.378 62.715 63.100 -0.013 0.000 0.802 87 P CB 0.664 32.342 31.700 -0.037 0.000 1.035 88 C N 0.527 119.773 119.300 -0.090 0.000 2.652 88 C HA 0.628 5.090 4.460 0.003 0.000 0.412 88 C C 1.185 175.967 174.990 -0.347 0.000 1.294 88 C CA 0.694 59.470 59.018 -0.402 0.000 2.127 88 C CB -0.064 27.000 27.740 -1.126 0.000 2.691 88 C HN 0.813 nan 8.230 nan 0.000 0.615 89 G N 1.199 109.693 108.800 -0.510 0.000 2.694 89 G HA2 0.587 4.549 3.960 0.003 0.000 0.290 89 G HA3 0.587 4.549 3.960 0.003 0.000 0.290 89 G C -1.966 172.592 174.900 -0.570 0.000 1.386 89 G CA -0.618 43.987 45.100 -0.826 0.000 0.872 89 G HN 0.757 nan 8.290 nan 0.000 0.475 90 W N 0.229 121.392 121.300 -0.229 0.000 2.331 90 W HA 0.576 5.237 4.660 0.003 0.000 0.306 90 W C -0.851 175.603 176.519 -0.107 0.000 1.162 90 W CA -0.456 56.902 57.345 0.022 0.000 1.232 90 W CB 0.980 30.482 29.460 0.070 0.000 1.235 90 W HN 0.355 nan 8.180 nan 0.000 0.479 91 W N 4.593 126.066 121.300 0.289 0.000 2.520 91 W HA 0.442 5.104 4.660 0.003 0.000 0.323 91 W C -0.482 176.178 176.519 0.235 0.000 1.062 91 W CA -1.218 56.282 57.345 0.258 0.000 1.215 91 W CB 0.571 30.225 29.460 0.323 0.000 1.340 91 W HN -0.093 nan 8.180 nan 0.000 0.516 92 L N 3.448 124.915 121.223 0.407 0.000 2.455 92 L HA 0.524 4.866 4.340 0.003 0.000 0.272 92 L C 0.182 177.168 176.870 0.194 0.000 1.174 92 L CA 0.327 55.319 54.840 0.254 0.000 0.869 92 L CB -0.368 41.815 42.059 0.207 0.000 1.130 92 L HN 0.561 nan 8.230 nan 0.000 0.474 93 A N 3.392 126.259 122.820 0.077 0.000 2.567 93 A HA 1.030 5.352 4.320 0.003 0.000 0.289 93 A C -0.773 176.801 177.584 -0.016 0.000 1.177 93 A CA -0.194 51.815 52.037 -0.046 0.000 0.694 93 A CB 1.238 20.075 19.000 -0.271 0.000 1.292 93 A HN 0.814 nan 8.150 nan 0.000 0.425 94 R N -0.533 119.948 120.500 -0.031 0.000 2.686 94 R HA 0.697 5.038 4.340 0.003 0.000 0.283 94 R C -1.155 175.147 176.300 0.004 0.000 0.978 94 R CA -0.341 55.760 56.100 0.002 0.000 0.897 94 R CB 0.931 31.241 30.300 0.017 0.000 1.192 94 R HN 1.351 nan 8.270 nan 0.000 0.457 95 V N 4.553 124.488 119.914 0.036 0.000 2.387 95 V HA 0.270 4.392 4.120 0.003 0.000 0.260 95 V C 0.759 176.887 176.094 0.057 0.000 1.054 95 V CA -0.175 62.170 62.300 0.076 0.000 0.967 95 V CB 0.211 32.118 31.823 0.141 0.000 1.036 95 V HN 0.862 nan 8.190 nan 0.000 0.481 100 G N 1.438 110.149 108.800 -0.147 0.000 2.629 100 G HA2 -0.295 3.667 3.960 0.003 0.000 0.313 100 G HA3 -0.295 3.667 3.960 0.003 0.000 0.313 100 G C 0.311 175.074 174.900 -0.227 0.000 1.217 100 G CA 0.977 45.969 45.100 -0.180 0.000 0.994 100 G HN 1.073 nan 8.290 nan 0.000 0.549 101 D N 0.730 120.960 120.400 -0.282 0.000 2.463 101 D HA 0.374 5.016 4.640 0.003 0.000 0.224 101 D C -0.232 176.036 176.300 -0.052 0.000 1.174 101 D CA 0.082 53.994 54.000 -0.147 0.000 0.829 101 D CB 0.101 40.848 40.800 -0.088 0.000 0.993 101 D HN 0.079 nan 8.370 nan 0.000 0.497 102 F N 0.669 120.538 119.950 -0.135 0.000 2.436 102 F HA 0.354 4.882 4.527 0.002 0.000 0.340 102 F C -0.082 175.562 175.800 -0.260 0.000 1.113 102 F CA -1.168 56.798 58.000 -0.056 0.000 1.022 102 F CB 0.676 39.652 39.000 -0.039 0.000 1.128 102 F HN -0.162 nan 8.300 nan 0.000 0.466 103 Y N 1.919 122.349 120.300 0.217 0.000 2.341 103 Y HA 0.557 5.109 4.550 0.003 0.000 0.338 103 Y C -0.374 175.562 175.900 0.060 0.000 0.965 103 Y CA -1.144 57.022 58.100 0.110 0.000 1.108 103 Y CB 1.715 40.224 38.460 0.083 0.000 1.180 103 Y HN 0.177 nan 8.280 nan 0.000 0.458 104 V N 6.117 126.114 119.914 0.138 0.000 2.364 104 V HA 0.397 4.519 4.120 0.003 0.000 0.272 104 V C 0.066 176.199 176.094 0.066 0.000 1.036 104 V CA -0.595 61.748 62.300 0.072 0.000 0.880 104 V CB 0.373 32.214 31.823 0.030 0.000 0.991 104 V HN 0.650 nan 8.190 nan 0.000 0.460 105 I N 1.196 121.783 120.570 0.029 0.000 2.740 105 I HA 1.040 5.212 4.170 0.003 0.000 0.303 105 I C -0.184 175.895 176.117 -0.064 0.000 1.044 105 I CA -0.698 60.581 61.300 -0.036 0.000 1.064 105 I CB 2.250 40.178 38.000 -0.120 0.000 1.249 105 I HN 0.551 nan 8.210 nan 0.000 0.433 106 E N 3.730 123.884 120.200 -0.077 0.000 2.222 106 E HA 0.502 4.854 4.350 0.003 0.000 0.267 106 E C -2.016 174.542 176.600 -0.071 0.000 0.884 106 E CA -0.707 55.681 56.400 -0.020 0.000 0.764 106 E CB 1.499 31.218 29.700 0.032 0.000 1.169 106 E HN 0.596 nan 8.360 nan 0.000 0.413 107 Y N 0.702 121.014 120.300 0.021 0.000 2.309 107 Y HA 0.419 4.970 4.550 0.003 0.000 0.327 107 Y C 1.765 177.705 175.900 0.066 0.000 1.172 107 Y CA 0.428 58.554 58.100 0.044 0.000 1.280 107 Y CB 1.933 40.380 38.460 -0.020 0.000 1.234 107 Y HN 0.763 nan 8.280 nan 0.000 0.512 108 A N 2.746 125.712 122.820 0.244 0.000 2.015 108 A HA -0.072 4.250 4.320 0.003 0.000 0.219 108 A C 2.127 179.832 177.584 0.201 0.000 1.163 108 A CA 1.482 53.633 52.037 0.190 0.000 0.646 108 A CB -0.849 18.257 19.000 0.178 0.000 0.806 108 A HN 0.869 nan 8.150 nan 0.000 0.448 109 A N -2.018 120.965 122.820 0.271 0.000 2.167 109 A HA 0.360 4.682 4.320 0.003 0.000 0.214 109 A C 1.193 178.843 177.584 0.111 0.000 1.151 109 A CA 1.236 53.401 52.037 0.212 0.000 0.735 109 A CB -1.419 17.762 19.000 0.302 0.000 0.802 109 A HN 1.124 nan 8.150 nan 0.000 0.467 116 E N 1.062 121.306 120.200 0.075 0.000 2.331 116 E HA 0.550 4.902 4.350 0.003 0.000 0.275 116 E C -1.137 175.483 176.600 0.033 0.000 0.895 116 E CA -0.542 55.899 56.400 0.068 0.000 0.753 116 E CB 1.933 31.731 29.700 0.164 0.000 1.216 116 E HN 0.478 nan 8.360 nan 0.000 0.434 117 I N 4.370 124.940 120.570 -0.001 0.000 2.315 117 I HA 0.303 4.475 4.170 0.003 0.000 0.291 117 I C -0.088 176.051 176.117 0.037 0.000 1.006 117 I CA -0.573 60.716 61.300 -0.018 0.000 1.265 117 I CB 1.226 39.128 38.000 -0.164 0.000 1.387 117 I HN 0.307 nan 8.210 nan 0.000 0.475 118 V N 2.093 122.085 119.914 0.129 0.000 3.141 118 V HA 0.775 4.897 4.120 0.003 0.000 0.312 118 V C -0.037 176.232 176.094 0.290 0.000 1.157 118 V CA -0.556 61.839 62.300 0.158 0.000 1.041 118 V CB 1.786 33.672 31.823 0.105 0.000 1.071 118 V HN 0.732 nan 8.190 nan 0.000 0.441 119 T N -0.407 114.289 114.554 0.236 0.000 2.923 119 T HA 0.527 4.879 4.350 0.003 0.000 0.281 119 T C 0.797 175.556 174.700 0.098 0.000 0.995 119 T CA 0.070 62.337 62.100 0.279 0.000 0.985 119 T CB 1.499 70.507 68.868 0.233 0.000 1.114 119 T HN 1.015 nan 8.240 nan 0.000 0.548 120 L N 1.097 122.350 121.223 0.050 0.000 2.201 120 L HA 0.115 4.457 4.340 0.003 0.000 0.212 120 L C 2.944 179.777 176.870 -0.062 0.000 1.105 120 L CA 2.560 57.292 54.840 -0.179 0.000 0.775 120 L CB -1.422 40.586 42.059 -0.085 0.000 0.913 120 L HN 1.013 nan 8.230 nan 0.000 0.440 121 E N 0.048 120.261 120.200 0.022 0.000 2.171 121 E HA -0.287 4.065 4.350 0.003 0.000 0.197 121 E C 2.263 178.909 176.600 0.075 0.000 0.997 121 E CA 1.796 58.225 56.400 0.048 0.000 0.810 121 E CB -0.892 28.843 29.700 0.058 0.000 0.738 121 E HN 0.670 nan 8.360 nan 0.000 0.467 122 R N -1.179 119.365 120.500 0.073 0.000 2.323 122 R HA 0.258 4.600 4.340 0.003 0.000 0.198 122 R C 0.209 176.624 176.300 0.191 0.000 0.988 122 R CA 0.097 56.263 56.100 0.111 0.000 1.041 122 R CB -0.244 30.113 30.300 0.095 0.000 0.926 122 R HN 0.350 nan 8.270 nan 0.000 0.476 123 L N 0.454 121.768 121.223 0.152 0.000 2.323 123 L HA 0.560 4.902 4.340 0.003 0.000 0.265 123 L C -0.260 176.692 176.870 0.136 0.000 1.012 123 L CA -1.181 53.754 54.840 0.158 0.000 0.820 123 L CB 1.985 43.984 42.059 -0.100 0.000 1.334 123 L HN 0.009 nan 8.230 nan 0.000 0.427 124 R N 0.352 120.888 120.500 0.060 0.000 2.710 124 R HA 0.628 4.970 4.340 0.003 0.000 0.270 124 R C -3.140 173.092 176.300 -0.114 0.000 1.021 124 R CA -1.850 54.184 56.100 -0.110 0.000 0.889 124 R CB 1.395 31.474 30.300 -0.369 0.000 1.243 124 R HN 0.143 nan 8.270 nan 0.000 0.464 125 P HA 0.003 nan 4.420 nan 0.000 0.269 125 P C -0.224 176.990 177.300 -0.142 0.000 1.215 125 P CA -0.484 62.556 63.100 -0.100 0.000 0.780 125 P CB 0.445 32.091 31.700 -0.089 0.000 0.898 126 V N 2.412 122.264 119.914 -0.103 0.000 2.617 126 V HA -0.073 4.049 4.120 0.003 0.000 0.304 126 V C 1.159 177.153 176.094 -0.167 0.000 1.040 126 V CA 0.084 62.313 62.300 -0.119 0.000 1.149 126 V CB -0.634 31.148 31.823 -0.068 0.000 0.914 126 V HN 0.609 nan 8.190 nan 0.000 0.487 127 N N 7.933 126.491 118.700 -0.236 0.000 2.411 127 N HA 0.042 4.783 4.740 0.003 0.000 0.265 127 N C -1.024 174.374 175.510 -0.187 0.000 1.266 127 N CA -1.455 51.443 53.050 -0.253 0.000 0.889 127 N CB 1.165 39.443 38.487 -0.348 0.000 1.069 127 N HN 0.403 nan 8.380 nan 0.000 0.476 128 P HA 0.002 nan 4.420 nan 0.000 0.236 128 P C -0.552 176.686 177.300 -0.103 0.000 1.177 128 P CA 0.275 63.311 63.100 -0.106 0.000 0.773 128 P CB 0.220 31.871 31.700 -0.082 0.000 0.878 129 N N 2.511 121.135 118.700 -0.126 0.000 2.497 129 N HA 0.137 4.878 4.740 0.003 0.000 0.268 129 N C -2.070 173.372 175.510 -0.115 0.000 1.171 129 N CA -0.952 52.033 53.050 -0.107 0.000 0.948 129 N CB 0.019 38.445 38.487 -0.102 0.000 1.069 129 N HN 0.243 nan 8.380 nan 0.000 0.460 130 P HA 0.228 nan 4.420 nan 0.000 0.278 130 P C 0.053 177.343 177.300 -0.017 0.000 1.258 130 P CA -0.529 62.545 63.100 -0.043 0.000 0.811 130 P CB 1.016 32.703 31.700 -0.022 0.000 1.063 131 L N 0.598 121.838 121.223 0.028 0.000 2.514 131 L HA 0.148 4.490 4.340 0.003 0.000 0.280 131 L C 1.432 178.342 176.870 0.067 0.000 1.223 131 L CA -0.251 54.641 54.840 0.087 0.000 0.864 131 L CB -0.233 41.907 42.059 0.134 0.000 1.118 131 L HN 0.491 nan 8.230 nan 0.000 0.494 132 A N 0.000 122.880 122.820 0.100 0.000 2.254 132 A HA 0.000 4.322 4.320 0.003 0.000 0.244 132 A CA 0.000 52.069 52.037 0.054 0.000 0.836 132 A CB 0.000 19.076 19.000 0.127 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486