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 3nbs_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.010 3.960 0.084 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 D N 2.267 122.669 120.400 0.003 0.000 2.422 2 D HA 0.214 4.904 4.640 0.084 0.000 0.227 2 D C 1.784 178.085 176.300 0.001 0.000 1.190 2 D CA -0.314 53.687 54.000 0.002 0.000 0.905 2 D CB 1.515 42.319 40.800 0.006 0.000 1.034 2 D HN 0.031 nan 8.370 nan 0.000 0.507 3 V N 4.240 124.149 119.914 -0.009 0.000 2.252 3 V HA -0.286 3.884 4.120 0.084 0.000 0.249 3 V C 2.438 178.530 176.094 -0.003 0.000 1.056 3 V CA 2.286 64.578 62.300 -0.014 0.000 1.022 3 V CB -0.573 31.234 31.823 -0.027 0.000 0.641 3 V HN 0.664 nan 8.190 nan 0.000 0.445 4 E N 0.354 120.554 120.200 0.000 0.000 2.070 4 E HA -0.295 4.105 4.350 0.084 0.000 0.197 4 E C 2.245 178.856 176.600 0.019 0.000 1.004 4 E CA 1.833 58.238 56.400 0.008 0.000 0.805 4 E CB -0.146 29.558 29.700 0.006 0.000 0.744 4 E HN 0.614 nan 8.360 nan 0.000 0.451 5 K N -0.342 120.069 120.400 0.019 0.000 2.097 5 K HA -0.056 4.314 4.320 0.084 0.000 0.205 5 K C 2.246 178.870 176.600 0.040 0.000 1.050 5 K CA 0.963 57.265 56.287 0.026 0.000 0.938 5 K CB -0.244 32.268 32.500 0.021 0.000 0.718 5 K HN 0.272 nan 8.250 nan 0.000 0.442 6 G N 1.995 110.818 108.800 0.039 0.000 2.432 6 G HA2 -0.277 3.733 3.960 0.084 0.000 0.219 6 G HA3 -0.277 3.733 3.960 0.084 0.000 0.219 6 G C 1.438 176.397 174.900 0.098 0.000 1.135 6 G CA 0.600 45.737 45.100 0.061 0.000 0.767 6 G HN 0.219 nan 8.290 nan 0.000 0.550 7 K N 0.583 121.025 120.400 0.070 0.000 2.026 7 K HA -0.117 4.253 4.320 0.084 0.000 0.208 7 K C 2.416 179.099 176.600 0.138 0.000 1.048 7 K CA 1.635 57.978 56.287 0.093 0.000 0.929 7 K CB -0.211 32.317 32.500 0.046 0.000 0.713 7 K HN 0.309 nan 8.250 nan 0.000 0.439 8 K N 0.747 121.201 120.400 0.089 0.000 2.057 8 K HA -0.103 4.267 4.320 0.084 0.000 0.206 8 K C 2.124 178.769 176.600 0.075 0.000 1.050 8 K CA 1.331 57.662 56.287 0.073 0.000 0.935 8 K CB -0.098 32.429 32.500 0.045 0.000 0.715 8 K HN 0.138 nan 8.250 nan 0.000 0.439 9 I N 0.584 121.202 120.570 0.079 0.000 2.127 9 I HA -0.290 3.930 4.170 0.084 0.000 0.241 9 I C 2.255 178.413 176.117 0.068 0.000 1.075 9 I CA 1.331 62.668 61.300 0.063 0.000 1.334 9 I CB -0.386 37.653 38.000 0.066 0.000 1.040 9 I HN 0.188 nan 8.210 nan 0.000 0.405 10 F N 1.120 121.076 119.950 0.010 0.000 2.065 10 F HA -0.279 4.307 4.527 0.099 0.000 0.298 10 F C 2.522 178.336 175.800 0.024 0.000 1.112 10 F CA 1.997 60.006 58.000 0.015 0.000 1.212 10 F CB -0.607 38.400 39.000 0.012 0.000 0.975 10 F HN -0.133 nan 8.300 nan 0.000 0.476 11 V N 0.524 120.484 119.914 0.077 0.000 2.490 11 V HA -0.301 3.870 4.120 0.084 0.000 0.250 11 V C 1.956 177.999 176.094 -0.084 0.000 1.061 11 V CA 2.555 64.853 62.300 -0.004 0.000 1.064 11 V CB -0.398 31.484 31.823 0.098 0.000 0.670 11 V HN 0.618 nan 8.190 nan 0.000 0.461 12 Q N -1.153 118.613 119.800 -0.057 0.000 2.302 12 Q HA 0.018 4.409 4.340 0.084 0.000 0.202 12 Q C 1.757 177.709 176.000 -0.081 0.000 0.936 12 Q CA 0.686 56.458 55.803 -0.052 0.000 0.886 12 Q CB 0.076 28.802 28.738 -0.019 0.000 0.986 12 Q HN 0.464 nan 8.270 nan 0.000 0.487 13 K N -0.859 119.470 120.400 -0.119 0.000 2.391 13 K HA 0.186 4.557 4.320 0.084 0.000 0.197 13 K C 1.275 177.769 176.600 -0.177 0.000 1.087 13 K CA 0.366 56.586 56.287 -0.113 0.000 1.012 13 K CB 1.062 33.522 32.500 -0.066 0.000 0.925 13 K HN 0.172 nan 8.250 nan 0.000 0.547 14 C N -0.615 118.458 119.300 -0.378 0.000 3.054 14 C HA 0.321 4.831 4.460 0.084 0.000 0.527 14 C C 2.494 177.154 174.990 -0.550 0.000 1.347 14 C CA 0.128 58.865 59.018 -0.468 0.000 2.453 14 C CB -0.168 27.158 27.740 -0.689 0.000 3.406 14 C HN 0.353 nan 8.230 nan 0.000 0.562 15 A N 2.508 124.832 122.820 -0.826 0.000 1.997 15 A HA -0.285 4.085 4.320 0.084 0.000 0.221 15 A C 2.235 179.740 177.584 -0.131 0.000 1.172 15 A CA 2.399 54.206 52.037 -0.384 0.000 0.645 15 A CB -0.616 18.284 19.000 -0.167 0.000 0.813 15 A HN 0.797 nan 8.150 nan 0.000 0.454 16 Q N -0.908 118.811 119.800 -0.136 0.000 2.297 16 Q HA -0.166 4.224 4.340 0.084 0.000 0.208 16 Q C 1.756 177.710 176.000 -0.077 0.000 0.981 16 Q CA 1.981 57.738 55.803 -0.076 0.000 0.876 16 Q CB -0.908 27.790 28.738 -0.066 0.000 0.921 16 Q HN 0.671 nan 8.270 nan 0.000 0.446 17 C N -0.488 118.737 119.300 -0.126 0.000 3.580 17 C HA 0.346 4.856 4.460 0.084 0.000 0.337 17 C C 0.443 175.242 174.990 -0.318 0.000 1.412 17 C CA -0.503 58.383 59.018 -0.221 0.000 1.797 17 C CB -0.053 27.495 27.740 -0.319 0.000 2.470 17 C HN 0.435 nan 8.230 nan 0.000 0.691 18 H N 0.865 119.933 119.070 -0.004 0.000 2.637 18 H HA 0.487 5.099 4.556 0.094 0.000 0.363 18 H C -0.435 175.025 175.328 0.219 0.000 1.131 18 H CA 0.319 56.423 56.048 0.092 0.000 1.183 18 H CB 2.027 31.876 29.762 0.145 0.000 1.637 18 H HN 0.247 nan 8.280 nan 0.000 0.531 19 T N -1.306 113.449 114.554 0.335 0.000 2.863 19 T HA 0.388 4.788 4.350 0.084 0.000 0.285 19 T C 0.976 175.795 174.700 0.198 0.000 1.009 19 T CA -0.718 61.536 62.100 0.256 0.000 0.989 19 T CB 1.463 70.408 68.868 0.127 0.000 1.004 19 T HN 0.363 nan 8.240 nan 0.000 0.455 20 V N -1.983 117.987 119.914 0.094 0.000 3.645 20 V HA 0.389 4.559 4.120 0.084 0.000 0.275 20 V C 0.245 176.384 176.094 0.076 0.000 1.356 20 V CA -0.294 62.011 62.300 0.009 0.000 1.051 20 V CB -0.689 30.990 31.823 -0.240 0.000 0.828 20 V HN 0.730 nan 8.190 nan 0.000 0.441 21 E N 2.181 122.397 120.200 0.028 0.000 2.398 21 E HA 0.231 4.631 4.350 0.084 0.000 0.263 21 E C 0.142 176.635 176.600 -0.178 0.000 1.046 21 E CA 0.059 56.441 56.400 -0.030 0.000 0.908 21 E CB 0.473 30.144 29.700 -0.048 0.000 0.963 21 E HN 0.435 nan 8.360 nan 0.000 0.431 22 K N 1.127 121.201 120.400 -0.543 0.000 2.451 22 K HA 0.110 4.480 4.320 0.084 0.000 0.280 22 K C 0.664 177.058 176.600 -0.343 0.000 1.020 22 K CA 0.955 56.694 56.287 -0.914 0.000 1.008 22 K CB -0.036 31.883 32.500 -0.969 0.000 0.917 22 K HN 0.706 nan 8.250 nan 0.000 0.478 23 G N 2.684 111.349 108.800 -0.225 0.000 2.148 23 G HA2 -0.247 3.763 3.960 0.084 0.000 0.254 23 G HA3 -0.247 3.763 3.960 0.084 0.000 0.254 23 G C 0.446 175.280 174.900 -0.111 0.000 0.981 23 G CA 0.059 45.080 45.100 -0.130 0.000 0.670 23 G HN 0.976 nan 8.290 nan 0.000 0.528 24 G N -0.548 108.187 108.800 -0.109 0.000 2.716 24 G HA2 0.464 4.474 3.960 0.084 0.000 0.251 24 G HA3 0.464 4.474 3.960 0.084 0.000 0.251 24 G C 0.226 175.056 174.900 -0.117 0.000 1.224 24 G CA 0.135 45.191 45.100 -0.073 0.000 0.891 24 G HN 0.525 nan 8.290 nan 0.000 0.561 25 K N -0.447 119.904 120.400 -0.083 0.000 2.123 25 K HA 0.330 4.700 4.320 0.084 0.000 0.248 25 K C -0.520 176.032 176.600 -0.080 0.000 0.969 25 K CA -0.779 55.441 56.287 -0.112 0.000 0.882 25 K CB 1.060 33.543 32.500 -0.028 0.000 1.080 25 K HN 0.465 nan 8.250 nan 0.000 0.441 26 H N 1.814 120.924 119.070 0.067 0.000 2.548 26 H HA 0.223 4.828 4.556 0.083 0.000 0.331 26 H C 0.005 175.373 175.328 0.066 0.000 1.093 26 H CA 0.146 56.242 56.048 0.080 0.000 1.367 26 H CB 1.287 31.159 29.762 0.183 0.000 1.455 26 H HN 0.452 nan 8.280 nan 0.000 0.519 27 K N 0.694 121.189 120.400 0.159 0.000 2.989 27 K HA 0.195 4.565 4.320 0.084 0.000 0.260 27 K C 1.484 178.133 176.600 0.082 0.000 0.982 27 K CA -0.450 55.884 56.287 0.079 0.000 1.553 27 K CB 0.135 32.643 32.500 0.013 0.000 3.152 27 K HN 0.277 nan 8.250 nan 0.000 0.970 28 T N 0.563 115.120 114.554 0.005 0.000 2.915 28 T HA 0.015 4.415 4.350 0.084 0.000 0.269 28 T C 0.682 175.402 174.700 0.034 0.000 1.071 28 T CA 0.992 63.104 62.100 0.020 0.000 1.132 28 T CB -0.087 68.765 68.868 -0.026 0.000 0.878 28 T HN 0.534 nan 8.240 nan 0.000 0.479 29 G N 1.737 110.430 108.800 -0.179 0.000 2.568 29 G HA2 0.609 4.620 3.960 0.084 0.000 0.313 29 G HA3 0.609 4.620 3.960 0.084 0.000 0.313 29 G C -3.039 171.587 174.900 -0.456 0.000 1.227 29 G CA -1.678 43.150 45.100 -0.452 0.000 0.979 29 G HN -0.081 nan 8.290 nan 0.000 0.486 30 P HA 0.086 nan 4.420 nan 0.000 0.277 30 P C -0.358 177.044 177.300 0.170 0.000 1.240 30 P CA -0.646 62.159 63.100 -0.491 0.000 0.798 30 P CB 1.274 32.268 31.700 -1.178 0.000 0.979 31 N N 2.135 121.059 118.700 0.374 0.000 2.454 31 N HA -0.014 4.776 4.740 0.084 0.000 0.254 31 N C 0.386 175.995 175.510 0.164 0.000 1.228 31 N CA 0.130 53.291 53.050 0.185 0.000 0.900 31 N CB 0.318 38.818 38.487 0.022 0.000 1.089 31 N HN 0.352 nan 8.380 nan 0.000 0.449 32 L N 1.950 123.242 121.223 0.116 0.000 2.667 32 L HA 0.125 4.516 4.340 0.084 0.000 0.232 32 L C 0.584 177.486 176.870 0.053 0.000 1.138 32 L CA -0.451 54.409 54.840 0.034 0.000 0.921 32 L CB -0.674 41.338 42.059 -0.079 0.000 1.180 32 L HN 0.599 nan 8.230 nan 0.000 0.487 33 H N 0.911 119.994 119.070 0.021 0.000 2.928 33 H HA 0.266 4.871 4.556 0.082 0.000 0.338 33 H C 1.279 176.639 175.328 0.054 0.000 1.047 33 H CA 1.079 57.139 56.048 0.020 0.000 1.435 33 H CB 0.769 30.534 29.762 0.006 0.000 1.428 33 H HN 0.283 nan 8.280 nan 0.000 0.590 34 G N 3.706 112.296 108.800 -0.350 0.000 2.148 34 G HA2 -0.344 3.667 3.960 0.084 0.000 0.254 34 G HA3 -0.344 3.667 3.960 0.084 0.000 0.254 34 G C 1.050 175.973 174.900 0.038 0.000 0.981 34 G CA 0.561 45.594 45.100 -0.112 0.000 0.670 34 G HN 0.668 nan 8.290 nan 0.000 0.528 35 L N -0.211 121.048 121.223 0.060 0.000 2.012 35 L HA 0.305 4.695 4.340 0.084 0.000 0.210 35 L C 1.561 178.502 176.870 0.118 0.000 1.073 35 L CA 1.527 56.404 54.840 0.062 0.000 0.748 35 L CB -0.441 41.569 42.059 -0.082 0.000 0.891 35 L HN 0.196 nan 8.230 nan 0.000 0.431 36 F N 0.833 120.779 119.950 -0.007 0.000 2.563 36 F HA 0.394 4.971 4.527 0.084 0.000 0.363 36 F C 1.681 177.502 175.800 0.035 0.000 1.123 36 F CA 0.347 58.367 58.000 0.034 0.000 1.307 36 F CB -0.235 38.757 39.000 -0.013 0.000 1.115 36 F HN 0.253 nan 8.300 nan 0.000 0.592 37 G N 2.046 110.955 108.800 0.183 0.000 2.160 37 G HA2 -0.309 3.702 3.960 0.084 0.000 0.251 37 G HA3 -0.309 3.702 3.960 0.084 0.000 0.251 37 G C 0.109 175.049 174.900 0.067 0.000 1.008 37 G CA 0.173 45.337 45.100 0.107 0.000 0.724 37 G HN 0.775 nan 8.290 nan 0.000 0.514 38 R N -0.051 120.492 120.500 0.071 0.000 2.673 38 R HA 0.496 4.886 4.340 0.084 0.000 0.281 38 R C 0.423 176.724 176.300 0.001 0.000 0.991 38 R CA -0.958 55.170 56.100 0.047 0.000 0.896 38 R CB 1.091 31.441 30.300 0.083 0.000 1.201 38 R HN 0.208 nan 8.270 nan 0.000 0.457 39 K N 1.097 121.459 120.400 -0.063 0.000 2.234 39 K HA 0.066 4.437 4.320 0.084 0.000 0.251 39 K C 0.162 176.659 176.600 -0.171 0.000 1.011 39 K CA 0.117 56.300 56.287 -0.172 0.000 0.889 39 K CB 0.196 32.611 32.500 -0.142 0.000 1.011 39 K HN 0.685 nan 8.250 nan 0.000 0.505 40 T N -2.145 112.208 114.554 -0.335 0.000 2.856 40 T HA 0.258 4.659 4.350 0.084 0.000 0.306 40 T C 1.027 175.571 174.700 -0.261 0.000 1.062 40 T CA -0.177 61.794 62.100 -0.215 0.000 1.083 40 T CB 0.700 69.380 68.868 -0.313 0.000 0.984 40 T HN 0.850 nan 8.240 nan 0.000 0.542 41 G N 1.650 110.147 108.800 -0.505 0.000 2.323 41 G HA2 -0.197 3.813 3.960 0.084 0.000 0.292 41 G HA3 -0.197 3.813 3.960 0.084 0.000 0.292 41 G C 0.466 175.126 174.900 -0.399 0.000 1.040 41 G CA 0.201 44.573 45.100 -1.212 0.000 0.942 41 G HN 0.713 nan 8.290 nan 0.000 0.506 42 Q N -1.182 118.581 119.800 -0.061 0.000 2.217 42 Q HA 0.449 4.839 4.340 0.084 0.000 0.217 42 Q C 1.339 177.486 176.000 0.244 0.000 0.844 42 Q CA 0.591 56.458 55.803 0.107 0.000 0.957 42 Q CB 0.812 29.591 28.738 0.070 0.000 1.127 42 Q HN 1.036 nan 8.270 nan 0.000 0.503 43 A N 2.963 126.030 122.820 0.412 0.000 2.491 43 A HA 0.355 4.725 4.320 0.084 0.000 0.261 43 A C -2.114 175.696 177.584 0.377 0.000 1.101 43 A CA -0.857 51.419 52.037 0.398 0.000 0.772 43 A CB -0.200 19.045 19.000 0.408 0.000 1.043 43 A HN -0.054 nan 8.150 nan 0.000 0.501 44 P HA 0.252 nan 4.420 nan 0.000 0.263 44 P C 1.043 178.550 177.300 0.346 0.000 1.195 44 P CA 1.777 65.037 63.100 0.267 0.000 0.762 44 P CB 0.655 32.474 31.700 0.199 0.000 0.799 45 G N 2.216 111.151 108.800 0.226 0.000 2.148 45 G HA2 -0.276 3.734 3.960 0.084 0.000 0.254 45 G HA3 -0.276 3.734 3.960 0.084 0.000 0.254 45 G C -0.199 174.724 174.900 0.037 0.000 0.981 45 G CA -0.417 44.788 45.100 0.176 0.000 0.670 45 G HN 0.521 nan 8.290 nan 0.000 0.528 46 F N 1.877 121.675 119.950 -0.253 0.000 2.458 46 F HA 0.662 5.229 4.527 0.067 0.000 0.336 46 F C 0.339 175.916 175.800 -0.371 0.000 1.114 46 F CA -0.553 57.111 58.000 -0.560 0.000 0.987 46 F CB 1.902 40.295 39.000 -1.012 0.000 1.130 46 F HN -0.054 nan 8.300 nan 0.000 0.458 47 T N 6.469 120.354 114.554 -1.116 0.000 2.747 47 T HA 0.265 4.665 4.350 0.084 0.000 0.301 47 T C -0.567 173.722 174.700 -0.684 0.000 0.952 47 T CA 0.089 61.811 62.100 -0.630 0.000 0.983 47 T CB -0.403 68.209 68.868 -0.427 0.000 0.930 47 T HN 0.382 nan 8.240 nan 0.000 0.494 48 Y N 1.602 121.846 120.300 -0.095 0.000 2.344 48 Y HA 0.412 5.012 4.550 0.083 0.000 0.330 48 Y C 1.737 177.659 175.900 0.037 0.000 1.330 48 Y CA -0.913 57.267 58.100 0.134 0.000 1.479 48 Y CB 0.494 39.093 38.460 0.231 0.000 1.428 48 Y HN 0.501 nan 8.280 nan 0.000 0.544 49 T N -2.560 112.157 114.554 0.273 0.000 2.899 49 T HA 0.113 4.513 4.350 0.084 0.000 0.284 49 T C 0.538 175.310 174.700 0.120 0.000 1.004 49 T CA -0.765 61.417 62.100 0.137 0.000 1.043 49 T CB 0.889 69.829 68.868 0.120 0.000 1.013 49 T HN 0.543 nan 8.240 nan 0.000 0.518 50 D N 1.139 121.577 120.400 0.064 0.000 2.190 50 D HA -0.141 4.549 4.640 0.084 0.000 0.200 50 D C 2.272 178.587 176.300 0.025 0.000 0.992 50 D CA 1.584 55.606 54.000 0.037 0.000 0.854 50 D CB -0.513 40.297 40.800 0.017 0.000 0.936 50 D HN 0.760 nan 8.370 nan 0.000 0.462 51 A N 1.263 124.105 122.820 0.038 0.000 1.851 51 A HA -0.258 4.113 4.320 0.084 0.000 0.216 51 A C 2.024 179.622 177.584 0.024 0.000 1.195 51 A CA 1.920 53.973 52.037 0.027 0.000 0.622 51 A CB -1.057 17.972 19.000 0.048 0.000 0.831 51 A HN 0.323 nan 8.150 nan 0.000 0.444 52 N N -1.023 117.725 118.700 0.080 0.000 2.244 52 N HA -0.161 4.629 4.740 0.084 0.000 0.183 52 N C 1.854 177.319 175.510 -0.075 0.000 1.016 52 N CA 1.217 54.307 53.050 0.066 0.000 0.866 52 N CB -0.137 38.485 38.487 0.226 0.000 0.980 52 N HN 0.543 nan 8.380 nan 0.000 0.430 53 K N 0.227 120.605 120.400 -0.037 0.000 2.148 53 K HA -0.015 4.355 4.320 0.084 0.000 0.204 53 K C 0.436 176.978 176.600 -0.097 0.000 1.050 53 K CA 1.046 57.280 56.287 -0.088 0.000 0.942 53 K CB 0.231 32.738 32.500 0.012 0.000 0.724 53 K HN 0.242 nan 8.250 nan 0.000 0.446 54 N N 0.450 119.104 118.700 -0.077 0.000 2.204 54 N HA -0.030 4.760 4.740 0.084 0.000 0.219 54 N C 0.710 176.148 175.510 -0.121 0.000 1.151 54 N CA 0.123 53.120 53.050 -0.087 0.000 0.867 54 N CB 0.847 39.298 38.487 -0.060 0.000 1.043 54 N HN 0.057 nan 8.380 nan 0.000 0.516 55 K N 1.408 121.716 120.400 -0.153 0.000 2.152 55 K HA -0.083 4.287 4.320 0.084 0.000 0.206 55 K C 1.406 177.866 176.600 -0.233 0.000 1.048 55 K CA 1.673 57.833 56.287 -0.212 0.000 0.933 55 K CB -0.552 31.793 32.500 -0.259 0.000 0.721 55 K HN 0.226 nan 8.250 nan 0.000 0.447 56 G N 0.051 108.717 108.800 -0.223 0.000 2.322 56 G HA2 -0.366 3.644 3.960 0.084 0.000 0.264 56 G HA3 -0.366 3.644 3.960 0.084 0.000 0.264 56 G C 0.422 175.177 174.900 -0.241 0.000 0.992 56 G CA 0.816 45.795 45.100 -0.202 0.000 0.624 56 G HN 0.570 nan 8.290 nan 0.000 0.543 57 I N -0.396 119.984 120.570 -0.316 0.000 3.194 57 I HA 0.617 4.837 4.170 0.084 0.000 0.283 57 I C 0.462 176.324 176.117 -0.426 0.000 1.199 57 I CA -0.159 60.947 61.300 -0.323 0.000 1.328 57 I CB 0.122 37.937 38.000 -0.310 0.000 1.404 57 I HN 0.003 nan 8.210 nan 0.000 0.618 58 T N 2.939 117.294 114.554 -0.333 0.000 2.771 58 T HA 0.333 4.733 4.350 0.084 0.000 0.281 58 T C -0.827 173.701 174.700 -0.288 0.000 0.982 58 T CA -0.055 61.873 62.100 -0.287 0.000 0.978 58 T CB 0.218 69.012 68.868 -0.124 0.000 0.930 58 T HN 0.488 nan 8.240 nan 0.000 0.447 59 W N 4.271 125.476 121.300 -0.158 0.000 2.251 59 W HA 0.381 5.092 4.660 0.085 0.000 0.327 59 W C 0.911 177.230 176.519 -0.332 0.000 1.361 59 W CA -0.380 56.794 57.345 -0.284 0.000 1.234 59 W CB 0.478 29.714 29.460 -0.373 0.000 1.212 59 W HN 0.587 nan 8.180 nan 0.000 0.557 60 K N 0.412 120.782 120.400 -0.050 0.000 2.711 60 K HA 0.200 4.571 4.320 0.084 0.000 0.294 60 K C 0.011 176.601 176.600 -0.016 0.000 1.037 60 K CA -0.990 55.262 56.287 -0.058 0.000 0.858 60 K CB 1.068 33.614 32.500 0.078 0.000 1.521 60 K HN 0.256 nan 8.250 nan 0.000 0.386 61 E N 1.206 121.498 120.200 0.153 0.000 2.108 61 E HA -0.281 4.119 4.350 0.084 0.000 0.203 61 E C 1.135 177.772 176.600 0.061 0.000 1.022 61 E CA 2.555 59.040 56.400 0.140 0.000 0.823 61 E CB -0.129 29.668 29.700 0.162 0.000 0.744 61 E HN 0.556 nan 8.360 nan 0.000 0.456 62 E N -0.368 119.862 120.200 0.049 0.000 2.012 62 E HA -0.194 4.206 4.350 0.084 0.000 0.197 62 E C 2.346 178.940 176.600 -0.011 0.000 1.007 62 E CA 2.088 58.501 56.400 0.020 0.000 0.816 62 E CB -0.733 28.979 29.700 0.020 0.000 0.762 62 E HN 0.508 nan 8.360 nan 0.000 0.451 63 T N -0.700 113.850 114.554 -0.007 0.000 2.833 63 T HA -0.101 4.299 4.350 0.084 0.000 0.269 63 T C 1.966 176.685 174.700 0.032 0.000 1.054 63 T CA 0.926 62.990 62.100 -0.060 0.000 1.135 63 T CB -0.349 68.492 68.868 -0.045 0.000 0.869 63 T HN 0.021 nan 8.240 nan 0.000 0.466 64 L N -0.527 120.769 121.223 0.122 0.000 2.156 64 L HA 0.063 4.453 4.340 0.084 0.000 0.208 64 L C 2.974 179.864 176.870 0.034 0.000 1.095 64 L CA 0.745 55.627 54.840 0.069 0.000 0.770 64 L CB -0.461 41.530 42.059 -0.113 0.000 0.914 64 L HN 0.216 nan 8.230 nan 0.000 0.439 65 M N -0.660 118.942 119.600 0.003 0.000 2.117 65 M HA -0.225 4.305 4.480 0.084 0.000 0.262 65 M C 2.138 178.415 176.300 -0.039 0.000 1.065 65 M CA 1.638 56.934 55.300 -0.006 0.000 1.114 65 M CB -0.810 31.791 32.600 0.000 0.000 1.361 65 M HN 0.297 nan 8.290 nan 0.000 0.408 66 E N -0.798 119.338 120.200 -0.106 0.000 2.072 66 E HA -0.212 4.188 4.350 0.084 0.000 0.190 66 E C 2.038 178.535 176.600 -0.171 0.000 0.982 66 E CA 0.845 57.147 56.400 -0.162 0.000 0.803 66 E CB -0.132 29.408 29.700 -0.268 0.000 0.755 66 E HN 0.435 nan 8.360 nan 0.000 0.453 67 Y N 1.390 121.449 120.300 -0.400 0.000 2.097 67 Y HA -0.213 4.385 4.550 0.080 0.000 0.282 67 Y C 1.953 177.846 175.900 -0.012 0.000 1.152 67 Y CA 1.719 59.739 58.100 -0.133 0.000 1.136 67 Y CB -0.371 38.153 38.460 0.106 0.000 0.975 67 Y HN 0.014 nan 8.280 nan 0.000 0.498 68 L N 0.429 121.617 121.223 -0.057 0.000 2.187 68 L HA -0.222 4.168 4.340 0.084 0.000 0.213 68 L C 2.465 179.252 176.870 -0.140 0.000 1.100 68 L CA 1.828 56.582 54.840 -0.143 0.000 0.765 68 L CB -0.549 41.501 42.059 -0.016 0.000 0.904 68 L HN 0.399 nan 8.230 nan 0.000 0.437 69 E N 0.098 120.241 120.200 -0.095 0.000 2.274 69 E HA -0.161 4.239 4.350 0.084 0.000 0.194 69 E C 0.393 176.948 176.600 -0.075 0.000 0.996 69 E CA 0.438 56.800 56.400 -0.063 0.000 0.840 69 E CB 0.412 30.092 29.700 -0.033 0.000 0.772 69 E HN 0.256 nan 8.360 nan 0.000 0.491 70 N N -0.940 117.691 118.700 -0.115 0.000 3.357 70 N HA 0.079 4.869 4.740 0.084 0.000 0.206 70 N C -2.612 172.810 175.510 -0.147 0.000 1.458 70 N CA -0.967 52.024 53.050 -0.098 0.000 0.776 70 N CB 1.091 39.564 38.487 -0.024 0.000 1.626 70 N HN -0.201 nan 8.380 nan 0.000 0.644 71 P HA -0.171 nan 4.420 nan 0.000 0.215 71 P C 1.321 178.615 177.300 -0.010 0.000 1.163 71 P CA 1.519 64.367 63.100 -0.421 0.000 0.894 71 P CB 0.457 31.916 31.700 -0.402 0.000 0.791 72 K N -0.066 120.336 120.400 0.003 0.000 2.103 72 K HA -0.226 4.144 4.320 0.084 0.000 0.207 72 K C 2.168 178.809 176.600 0.068 0.000 1.048 72 K CA 1.628 57.945 56.287 0.049 0.000 0.930 72 K CB -0.225 32.289 32.500 0.023 0.000 0.716 72 K HN -0.045 nan 8.250 nan 0.000 0.444 73 K N -0.651 119.789 120.400 0.067 0.000 2.057 73 K HA -0.186 4.184 4.320 0.084 0.000 0.206 73 K C 2.071 178.758 176.600 0.146 0.000 1.050 73 K CA 1.303 57.642 56.287 0.085 0.000 0.935 73 K CB -0.184 32.361 32.500 0.074 0.000 0.715 73 K HN 0.153 nan 8.250 nan 0.000 0.439 74 Y N 0.610 120.957 120.300 0.077 0.000 2.337 74 Y HA 0.139 4.736 4.550 0.079 0.000 0.293 74 Y C 0.301 176.294 175.900 0.155 0.000 1.123 74 Y CA 0.782 58.965 58.100 0.139 0.000 1.201 74 Y CB 0.532 39.149 38.460 0.261 0.000 1.011 74 Y HN -0.075 nan 8.280 nan 0.000 0.545 75 I N 2.227 122.915 120.570 0.196 0.000 2.698 75 I HA 0.264 4.484 4.170 0.084 0.000 0.276 75 I C -2.624 173.544 176.117 0.085 0.000 1.166 75 I CA -2.044 59.317 61.300 0.102 0.000 1.101 75 I CB 1.198 39.349 38.000 0.251 0.000 1.305 75 I HN -0.134 nan 8.210 nan 0.000 0.526 76 P HA 0.076 nan 4.420 nan 0.000 0.262 76 P C 0.996 178.313 177.300 0.029 0.000 1.199 76 P CA 0.975 64.089 63.100 0.024 0.000 0.763 76 P CB 0.674 32.374 31.700 -0.001 0.000 0.790 77 G N 1.838 110.661 108.800 0.038 0.000 2.278 77 G HA2 -0.201 3.809 3.960 0.084 0.000 0.210 77 G HA3 -0.201 3.809 3.960 0.084 0.000 0.210 77 G C 0.474 175.410 174.900 0.060 0.000 1.000 77 G CA -0.005 45.118 45.100 0.037 0.000 0.635 77 G HN 0.696 nan 8.290 nan 0.000 0.495 78 T N 1.864 116.476 114.554 0.097 0.000 2.834 78 T HA 0.552 4.953 4.350 0.084 0.000 0.298 78 T C 0.192 174.949 174.700 0.094 0.000 0.966 78 T CA 1.276 63.458 62.100 0.137 0.000 1.141 78 T CB 0.317 69.325 68.868 0.232 0.000 0.905 78 T HN 1.000 nan 8.240 nan 0.000 0.535 79 K N 3.212 123.657 120.400 0.075 0.000 2.719 79 K HA 0.464 4.834 4.320 0.084 0.000 0.281 79 K C -1.642 174.957 176.600 -0.002 0.000 0.991 79 K CA -1.118 55.180 56.287 0.018 0.000 0.760 79 K CB 1.063 33.545 32.500 -0.030 0.000 1.438 79 K HN 0.522 nan 8.250 nan 0.000 0.350 80 M N 2.316 121.868 119.600 -0.080 0.000 2.263 80 M HA 0.475 5.005 4.480 0.084 0.000 0.295 80 M C -1.395 174.738 176.300 -0.279 0.000 1.028 80 M CA -0.959 54.274 55.300 -0.111 0.000 0.921 80 M CB 1.598 34.155 32.600 -0.072 0.000 1.601 80 M HN 0.655 nan 8.290 nan 0.000 0.440 81 I N 0.462 120.893 120.570 -0.232 0.000 2.488 81 I HA 0.493 4.713 4.170 0.084 0.000 0.299 81 I C -1.304 174.656 176.117 -0.262 0.000 0.984 81 I CA -0.670 60.435 61.300 -0.326 0.000 1.250 81 I CB 1.120 39.030 38.000 -0.149 0.000 1.389 81 I HN 0.607 nan 8.210 nan 0.000 0.488 82 F N 3.967 123.923 119.950 0.009 0.000 2.472 82 F HA 0.450 4.979 4.527 0.004 0.000 0.364 82 F C 1.183 176.984 175.800 0.003 0.000 1.090 82 F CA -0.556 57.448 58.000 0.006 0.000 1.188 82 F CB 0.827 39.831 39.000 0.007 0.000 1.105 82 F HN 0.639 nan 8.300 nan 0.000 0.536 83 A N 3.365 126.292 122.820 0.178 0.000 2.440 83 A HA 0.515 4.885 4.320 0.084 0.000 0.251 83 A C 0.622 178.261 177.584 0.090 0.000 1.089 83 A CA 0.053 52.147 52.037 0.095 0.000 0.779 83 A CB -0.018 19.019 19.000 0.062 0.000 1.022 83 A HN 0.889 nan 8.150 nan 0.000 0.492 84 G N 0.250 109.087 108.800 0.062 0.000 2.504 84 G HA2 0.497 4.508 3.960 0.084 0.000 0.288 84 G HA3 0.497 4.508 3.960 0.084 0.000 0.288 84 G C -0.172 174.747 174.900 0.031 0.000 1.182 84 G CA -0.561 44.568 45.100 0.048 0.000 0.894 84 G HN 0.543 nan 8.290 nan 0.000 0.521 85 I N 1.500 122.084 120.570 0.024 0.000 2.377 85 I HA 0.202 4.422 4.170 0.084 0.000 0.282 85 I C 0.814 176.939 176.117 0.013 0.000 1.091 85 I CA -0.742 60.568 61.300 0.015 0.000 1.207 85 I CB 0.809 38.817 38.000 0.012 0.000 1.429 85 I HN 0.420 nan 8.210 nan 0.000 0.491 86 K N 2.819 123.226 120.400 0.011 0.000 2.113 86 K HA -0.133 4.237 4.320 0.084 0.000 0.208 86 K C 0.942 177.546 176.600 0.007 0.000 1.047 86 K CA 1.198 57.490 56.287 0.009 0.000 0.928 86 K CB -0.138 32.365 32.500 0.006 0.000 0.716 86 K HN 0.303 nan 8.250 nan 0.000 0.446 87 K N 1.400 121.803 120.400 0.006 0.000 2.363 87 K HA -0.026 4.345 4.320 0.084 0.000 0.289 87 K C 0.862 177.466 176.600 0.006 0.000 1.063 87 K CA 0.115 56.405 56.287 0.005 0.000 0.967 87 K CB 0.459 32.961 32.500 0.003 0.000 0.987 87 K HN -0.030 nan 8.250 nan 0.000 0.473 88 K N 2.098 122.501 120.400 0.006 0.000 2.074 88 K HA -0.211 4.159 4.320 0.084 0.000 0.209 88 K C 1.459 178.063 176.600 0.007 0.000 1.048 88 K CA 2.425 58.715 56.287 0.006 0.000 0.926 88 K CB -0.019 32.484 32.500 0.005 0.000 0.713 88 K HN 0.793 nan 8.250 nan 0.000 0.444 89 T N -1.393 113.165 114.554 0.006 0.000 2.821 89 T HA -0.103 4.297 4.350 0.084 0.000 0.267 89 T C 1.572 176.277 174.700 0.008 0.000 1.046 89 T CA 1.318 63.422 62.100 0.006 0.000 1.139 89 T CB -0.252 68.619 68.868 0.005 0.000 0.871 89 T HN 0.370 nan 8.240 nan 0.000 0.454 90 E N 1.152 121.355 120.200 0.006 0.000 2.072 90 E HA -0.064 4.337 4.350 0.084 0.000 0.191 90 E C 2.654 179.260 176.600 0.011 0.000 0.985 90 E CA 0.726 57.129 56.400 0.006 0.000 0.801 90 E CB -0.159 29.543 29.700 0.002 0.000 0.750 90 E HN 0.492 nan 8.360 nan 0.000 0.452 91 R N 0.948 121.455 120.500 0.011 0.000 2.105 91 R HA -0.155 4.235 4.340 0.084 0.000 0.239 91 R C 2.232 178.542 176.300 0.017 0.000 1.135 91 R CA 1.403 57.511 56.100 0.013 0.000 0.967 91 R CB -0.113 30.193 30.300 0.011 0.000 0.861 91 R HN 0.272 nan 8.270 nan 0.000 0.442 92 E N 0.312 120.521 120.200 0.015 0.000 2.028 92 E HA -0.169 4.231 4.350 0.084 0.000 0.191 92 E C 1.594 178.209 176.600 0.026 0.000 0.988 92 E CA 1.121 57.532 56.400 0.017 0.000 0.799 92 E CB -0.066 29.642 29.700 0.013 0.000 0.755 92 E HN 0.302 nan 8.360 nan 0.000 0.447 93 D N 1.013 121.429 120.400 0.026 0.000 2.104 93 D HA -0.164 4.526 4.640 0.084 0.000 0.194 93 D C 2.049 178.387 176.300 0.064 0.000 0.994 93 D CA 0.719 54.741 54.000 0.038 0.000 0.830 93 D CB -0.331 40.483 40.800 0.023 0.000 0.959 93 D HN 0.049 nan 8.370 nan 0.000 0.452 94 L N 0.959 122.214 121.223 0.054 0.000 2.042 94 L HA -0.120 4.270 4.340 0.084 0.000 0.210 94 L C 2.156 179.089 176.870 0.105 0.000 1.076 94 L CA 1.378 56.267 54.840 0.081 0.000 0.749 94 L CB -0.507 41.579 42.059 0.046 0.000 0.893 94 L HN 0.011 nan 8.230 nan 0.000 0.432 95 I N -0.530 120.075 120.570 0.058 0.000 2.286 95 I HA -0.283 3.937 4.170 0.084 0.000 0.248 95 I C 2.562 178.697 176.117 0.031 0.000 1.115 95 I CA 1.064 62.386 61.300 0.037 0.000 1.392 95 I CB -0.637 37.374 38.000 0.018 0.000 1.065 95 I HN 0.392 nan 8.210 nan 0.000 0.418 96 A N 0.406 123.253 122.820 0.044 0.000 1.877 96 A HA -0.294 4.076 4.320 0.084 0.000 0.216 96 A C 2.296 179.899 177.584 0.031 0.000 1.186 96 A CA 1.618 53.674 52.037 0.032 0.000 0.620 96 A CB -1.084 17.941 19.000 0.042 0.000 0.822 96 A HN 0.517 nan 8.150 nan 0.000 0.443 97 Y N 0.605 120.899 120.300 -0.009 0.000 2.165 97 Y HA -0.191 4.407 4.550 0.081 0.000 0.286 97 Y C 1.935 177.828 175.900 -0.012 0.000 1.155 97 Y CA 1.905 59.999 58.100 -0.010 0.000 1.164 97 Y CB -0.371 38.083 38.460 -0.010 0.000 0.978 97 Y HN 0.217 nan 8.280 nan 0.000 0.513 98 L N 0.315 121.470 121.223 -0.113 0.000 2.046 98 L HA -0.239 4.151 4.340 0.084 0.000 0.208 98 L C 2.614 179.371 176.870 -0.188 0.000 1.077 98 L CA 1.992 56.733 54.840 -0.165 0.000 0.747 98 L CB -0.608 41.440 42.059 -0.018 0.000 0.896 98 L HN 0.158 nan 8.230 nan 0.000 0.432 99 K N 0.589 120.916 120.400 -0.121 0.000 2.103 99 K HA -0.250 4.120 4.320 0.084 0.000 0.207 99 K C 2.221 178.741 176.600 -0.132 0.000 1.048 99 K CA 1.536 57.765 56.287 -0.098 0.000 0.930 99 K CB 0.038 32.504 32.500 -0.057 0.000 0.716 99 K HN 0.135 nan 8.250 nan 0.000 0.444 100 K N -0.176 120.111 120.400 -0.188 0.000 2.021 100 K HA -0.045 4.325 4.320 0.084 0.000 0.205 100 K C 1.988 178.443 176.600 -0.242 0.000 1.047 100 K CA 1.107 57.280 56.287 -0.189 0.000 0.943 100 K CB -0.195 32.197 32.500 -0.179 0.000 0.725 100 K HN 0.178 nan 8.250 nan 0.000 0.439 101 A N 0.746 123.306 122.820 -0.433 0.000 2.015 101 A HA -0.104 4.267 4.320 0.084 0.000 0.219 101 A C 1.980 179.439 177.584 -0.209 0.000 1.163 101 A CA 1.996 53.803 52.037 -0.382 0.000 0.646 101 A CB -0.795 17.791 19.000 -0.689 0.000 0.806 101 A HN 0.637 nan 8.150 nan 0.000 0.448 102 T N -3.831 110.614 114.554 -0.182 0.000 3.129 102 T HA 0.085 4.485 4.350 0.084 0.000 0.251 102 T C 1.146 175.798 174.700 -0.080 0.000 1.117 102 T CA 0.832 62.868 62.100 -0.106 0.000 1.034 102 T CB -0.127 68.689 68.868 -0.087 0.000 0.968 102 T HN 0.313 nan 8.240 nan 0.000 0.526 103 N N 1.260 119.908 118.700 -0.086 0.000 2.463 103 N HA 0.128 4.918 4.740 0.084 0.000 0.183 103 N C 0.746 176.224 175.510 -0.054 0.000 1.064 103 N CA 0.212 53.225 53.050 -0.062 0.000 0.879 103 N CB 0.390 38.842 38.487 -0.058 0.000 1.148 103 N HN 0.828 nan 8.380 nan 0.000 0.451 104 E N 0.000 120.161 120.200 -0.066 0.000 2.725 104 E HA 0.000 4.400 4.350 0.084 0.000 0.291 104 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 104 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440