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 3kxf_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.164 176.117 0.079 0.000 1.063 1 I CA 0.000 61.303 61.300 0.006 0.000 1.566 1 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 2 Q N 5.149 125.016 119.800 0.111 0.000 2.337 2 Q HA 0.716 5.059 4.340 0.005 0.000 0.266 2 Q C -0.623 175.489 176.000 0.187 0.000 1.023 2 Q CA -0.831 55.084 55.803 0.186 0.000 0.829 2 Q CB 3.424 32.257 28.738 0.158 0.000 1.306 2 Q HN 0.444 nan 8.270 nan 0.000 0.449 3 R N 0.572 121.227 120.500 0.259 0.000 2.673 3 R HA 0.420 4.763 4.340 0.005 0.000 0.281 3 R C -0.781 175.631 176.300 0.187 0.000 0.991 3 R CA -0.547 55.675 56.100 0.203 0.000 0.896 3 R CB 2.447 32.859 30.300 0.187 0.000 1.201 3 R HN 0.466 nan 8.270 nan 0.000 0.457 4 T N 3.122 117.747 114.554 0.118 0.000 2.909 4 T HA 0.379 4.732 4.350 0.005 0.000 0.289 4 T C -2.258 172.457 174.700 0.025 0.000 1.005 4 T CA -1.906 60.218 62.100 0.040 0.000 1.084 4 T CB 0.920 69.823 68.868 0.060 0.000 0.975 4 T HN 0.305 nan 8.240 nan 0.000 0.509 5 P HA 0.237 nan 4.420 nan 0.000 0.275 5 P C -0.896 176.416 177.300 0.020 0.000 1.227 5 P CA -0.389 62.717 63.100 0.010 0.000 0.781 5 P CB 0.551 32.112 31.700 -0.231 0.000 0.906 6 K N 3.255 123.684 120.400 0.048 0.000 2.258 6 K HA 0.413 4.736 4.320 0.005 0.000 0.284 6 K C 0.093 176.698 176.600 0.008 0.000 1.051 6 K CA -0.447 55.856 56.287 0.027 0.000 0.923 6 K CB 0.561 33.079 32.500 0.030 0.000 1.046 6 K HN 0.469 nan 8.250 nan 0.000 0.474 7 I N 2.684 123.274 120.570 0.034 0.000 2.404 7 I HA 0.225 4.399 4.170 0.005 0.000 0.293 7 I C -0.234 175.962 176.117 0.132 0.000 0.992 7 I CA -0.659 60.675 61.300 0.056 0.000 1.149 7 I CB 1.563 39.581 38.000 0.031 0.000 1.315 7 I HN 0.365 nan 8.210 nan 0.000 0.446 8 Q N 5.083 125.016 119.800 0.221 0.000 2.304 8 Q HA 0.570 4.914 4.340 0.005 0.000 0.270 8 Q C -1.482 174.753 176.000 0.392 0.000 1.035 8 Q CA -0.745 55.267 55.803 0.348 0.000 0.781 8 Q CB 3.434 32.448 28.738 0.460 0.000 1.261 8 Q HN 0.463 nan 8.270 nan 0.000 0.444 9 V N 3.688 123.818 119.914 0.360 0.000 2.409 9 V HA 0.641 4.764 4.120 0.005 0.000 0.291 9 V C -0.952 175.403 176.094 0.435 0.000 1.020 9 V CA -0.725 61.718 62.300 0.238 0.000 0.848 9 V CB 0.067 32.021 31.823 0.218 0.000 0.990 9 V HN 0.745 nan 8.190 nan 0.000 0.430 10 Y N 1.710 122.072 120.300 0.104 0.000 2.677 10 Y HA 0.770 5.323 4.550 0.005 0.000 0.334 10 Y C -0.276 175.573 175.900 -0.084 0.000 1.196 10 Y CA -1.164 57.039 58.100 0.171 0.000 1.059 10 Y CB 1.017 39.598 38.460 0.201 0.000 1.315 10 Y HN 0.555 nan 8.280 nan 0.000 0.455 11 S N 1.155 117.001 115.700 0.244 0.000 2.617 11 S HA 0.436 4.909 4.470 0.005 0.000 0.283 11 S C 0.731 175.459 174.600 0.213 0.000 1.189 11 S CA -0.611 57.663 58.200 0.123 0.000 1.036 11 S CB 2.119 65.511 63.200 0.320 0.000 1.014 11 S HN 1.000 nan 8.310 nan 0.000 0.522 12 R N 0.458 121.002 120.500 0.072 0.000 2.075 12 R HA -0.031 4.312 4.340 0.005 0.000 0.232 12 R C -0.065 176.141 176.300 -0.158 0.000 1.126 12 R CA 1.102 57.130 56.100 -0.121 0.000 0.963 12 R CB -0.127 29.938 30.300 -0.391 0.000 0.858 12 R HN 0.757 nan 8.270 nan 0.000 0.435 13 H N 0.108 119.300 119.070 0.204 0.000 2.524 13 H HA 0.292 4.851 4.556 0.005 0.000 0.353 13 H C -2.346 173.086 175.328 0.174 0.000 1.136 13 H CA -3.219 52.923 56.048 0.157 0.000 1.193 13 H CB 1.317 31.161 29.762 0.137 0.000 1.558 13 H HN 0.064 nan 8.280 nan 0.000 0.515 14 P HA -0.054 nan 4.420 nan 0.000 0.251 14 P C -0.077 177.350 177.300 0.210 0.000 1.154 14 P CA 0.108 63.335 63.100 0.211 0.000 0.805 14 P CB -0.484 31.302 31.700 0.143 0.000 0.759 15 A N 4.394 127.376 122.820 0.271 0.000 2.573 15 A HA -0.030 4.293 4.320 0.005 0.000 0.250 15 A C 0.427 178.104 177.584 0.154 0.000 1.049 15 A CA 0.649 52.849 52.037 0.271 0.000 0.767 15 A CB -0.502 18.781 19.000 0.471 0.000 0.965 15 A HN 0.568 nan 8.150 nan 0.000 0.514 16 E N 2.433 122.690 120.200 0.096 0.000 2.281 16 E HA 0.148 4.501 4.350 0.005 0.000 0.266 16 E C -0.946 175.666 176.600 0.019 0.000 0.893 16 E CA -0.870 55.562 56.400 0.054 0.000 0.798 16 E CB 1.162 30.887 29.700 0.041 0.000 1.245 16 E HN 0.800 nan 8.360 nan 0.000 0.410 17 N N 1.332 120.047 118.700 0.026 0.000 2.407 17 N HA 0.004 4.747 4.740 0.005 0.000 0.250 17 N C 1.081 176.587 175.510 -0.007 0.000 1.236 17 N CA 1.612 54.670 53.050 0.013 0.000 0.879 17 N CB 1.111 39.616 38.487 0.031 0.000 1.088 17 N HN 0.927 nan 8.380 nan 0.000 0.450 18 G N 0.705 109.491 108.800 -0.023 0.000 2.284 18 G HA2 -0.260 3.703 3.960 0.005 0.000 0.247 18 G HA3 -0.260 3.703 3.960 0.005 0.000 0.247 18 G C -0.171 174.704 174.900 -0.042 0.000 1.012 18 G CA 0.210 45.295 45.100 -0.025 0.000 0.618 18 G HN 0.501 nan 8.290 nan 0.000 0.521 19 K N 1.292 121.660 120.400 -0.053 0.000 2.156 19 K HA 0.622 4.945 4.320 0.005 0.000 0.271 19 K C 0.419 176.958 176.600 -0.102 0.000 0.995 19 K CA -0.291 55.963 56.287 -0.055 0.000 0.890 19 K CB 1.650 34.134 32.500 -0.027 0.000 1.073 19 K HN 0.237 nan 8.250 nan 0.000 0.454 20 S N 2.218 117.864 115.700 -0.089 0.000 2.563 20 S HA 0.054 4.527 4.470 0.005 0.000 0.284 20 S C 0.081 174.625 174.600 -0.092 0.000 1.331 20 S CA 0.245 58.368 58.200 -0.127 0.000 1.047 20 S CB 0.078 63.223 63.200 -0.092 0.000 0.859 20 S HN 0.684 nan 8.310 nan 0.000 0.514 21 N N 0.792 119.384 118.700 -0.179 0.000 3.308 21 N HA 0.492 5.235 4.740 0.005 0.000 0.276 21 N C -2.203 173.280 175.510 -0.044 0.000 1.533 21 N CA -0.604 52.450 53.050 0.008 0.000 0.878 21 N CB 0.496 38.944 38.487 -0.064 0.000 1.566 21 N HN 0.467 nan 8.380 nan 0.000 0.546 22 F N 0.630 120.703 119.950 0.206 0.000 2.520 22 F HA 0.559 5.087 4.527 0.002 0.000 0.322 22 F C -0.250 175.494 175.800 -0.093 0.000 1.103 22 F CA -0.786 57.280 58.000 0.110 0.000 0.926 22 F CB 1.553 40.535 39.000 -0.031 0.000 1.154 22 F HN 0.240 nan 8.300 nan 0.000 0.453 23 L N 4.505 125.479 121.223 -0.414 0.000 2.287 23 L HA 0.554 4.897 4.340 0.005 0.000 0.287 23 L C -0.937 175.623 176.870 -0.517 0.000 1.022 23 L CA -0.268 54.000 54.840 -0.954 0.000 0.814 23 L CB 0.545 41.507 42.059 -1.828 0.000 1.217 23 L HN 0.466 nan 8.230 nan 0.000 0.420 24 N N 3.646 121.995 118.700 -0.585 0.000 2.361 24 N HA 0.437 5.180 4.740 0.005 0.000 0.302 24 N C -1.411 173.806 175.510 -0.488 0.000 1.074 24 N CA -0.314 52.417 53.050 -0.531 0.000 0.850 24 N CB 1.977 39.919 38.487 -0.908 0.000 1.228 24 N HN 0.624 nan 8.380 nan 0.000 0.491 25 c N 2.893 121.395 118.600 -0.163 0.000 2.396 25 c HA 0.478 5.051 4.570 0.005 0.000 0.321 25 c C -1.165 173.070 174.090 0.243 0.000 1.233 25 c CA -0.676 55.655 56.329 0.003 0.000 1.440 25 c CB -0.750 41.772 42.510 0.021 0.000 2.110 25 c HN 0.695 nan 8.230 nan 0.000 0.473 26 Y N 6.997 127.401 120.300 0.172 0.000 2.388 26 Y HA 0.570 5.122 4.550 0.003 0.000 0.328 26 Y C -0.223 175.844 175.900 0.278 0.000 0.963 26 Y CA -0.867 57.404 58.100 0.286 0.000 1.240 26 Y CB 1.038 39.730 38.460 0.387 0.000 1.118 26 Y HN 0.664 nan 8.280 nan 0.000 0.484 27 V N 3.388 123.342 119.914 0.067 0.000 2.567 27 V HA 0.926 5.049 4.120 0.005 0.000 0.289 27 V C -0.224 175.876 176.094 0.010 0.000 1.049 27 V CA -0.062 62.237 62.300 -0.001 0.000 0.969 27 V CB 0.713 32.535 31.823 -0.001 0.000 0.995 27 V HN 0.863 nan 8.190 nan 0.000 0.471 28 S N 1.171 116.914 115.700 0.072 0.000 2.611 28 S HA 0.778 5.251 4.470 0.005 0.000 0.268 28 S C 0.464 175.179 174.600 0.191 0.000 1.156 28 S CA 0.053 58.319 58.200 0.110 0.000 0.817 28 S CB 1.071 64.124 63.200 -0.245 0.000 1.122 28 S HN 2.581 nan 8.310 nan 0.000 0.466 29 G N 0.285 109.145 108.800 0.100 0.000 2.143 29 G HA2 -0.165 3.798 3.960 0.005 0.000 0.248 29 G HA3 -0.165 3.798 3.960 0.005 0.000 0.248 29 G C -0.254 174.742 174.900 0.159 0.000 0.991 29 G CA 0.518 45.676 45.100 0.098 0.000 0.689 29 G HN 1.852 nan 8.290 nan 0.000 0.522 30 F N -0.026 119.982 119.950 0.097 0.000 2.458 30 F HA 0.865 5.393 4.527 0.002 0.000 0.336 30 F C -0.233 175.736 175.800 0.282 0.000 1.114 30 F CA -1.816 56.217 58.000 0.055 0.000 0.987 30 F CB 1.579 40.451 39.000 -0.214 0.000 1.130 30 F HN 0.164 nan 8.300 nan 0.000 0.458 31 H N 4.279 123.543 119.070 0.323 0.000 2.865 31 H HA 0.435 4.995 4.556 0.007 0.000 0.362 31 H C -2.970 172.604 175.328 0.410 0.000 1.114 31 H CA -1.929 54.349 56.048 0.384 0.000 1.208 31 H CB 3.258 33.159 29.762 0.230 0.000 1.727 31 H HN 0.504 nan 8.280 nan 0.000 0.534 32 P HA 0.006 nan 4.420 nan 0.000 0.286 32 P C 0.766 178.091 177.300 0.041 0.000 1.293 32 P CA 0.007 63.066 63.100 -0.068 0.000 0.770 32 P CB 0.903 32.611 31.700 0.014 0.000 1.206 33 S N -1.998 113.453 115.700 -0.414 0.000 2.371 33 S HA -0.085 4.388 4.470 0.005 0.000 0.224 33 S C 0.747 175.356 174.600 0.015 0.000 1.029 33 S CA 0.574 58.412 58.200 -0.604 0.000 0.978 33 S CB -1.143 61.273 63.200 -1.306 0.000 0.833 33 S HN 0.385 nan 8.310 nan 0.000 0.466 34 D N 1.738 122.120 120.400 -0.029 0.000 2.570 34 D HA 0.176 4.819 4.640 0.005 0.000 0.243 34 D C -0.555 175.791 176.300 0.077 0.000 1.171 34 D CA 0.890 54.891 54.000 0.002 0.000 0.879 34 D CB 0.126 40.889 40.800 -0.063 0.000 1.143 34 D HN 0.442 nan 8.370 nan 0.000 0.511 35 I N 2.094 122.697 120.570 0.056 0.000 2.913 35 I HA 0.199 4.372 4.170 0.005 0.000 0.302 35 I C -1.314 174.771 176.117 -0.052 0.000 1.246 35 I CA -0.679 60.622 61.300 0.002 0.000 1.010 35 I CB 2.113 39.974 38.000 -0.232 0.000 1.259 35 I HN 0.109 nan 8.210 nan 0.000 0.434 36 E N 5.113 125.240 120.200 -0.121 0.000 2.316 36 E HA 0.490 4.843 4.350 0.005 0.000 0.254 36 E C -1.610 174.831 176.600 -0.266 0.000 0.902 36 E CA -0.401 55.903 56.400 -0.161 0.000 0.801 36 E CB 2.350 31.983 29.700 -0.112 0.000 1.270 36 E HN 0.210 nan 8.360 nan 0.000 0.414 37 V N 3.355 122.999 119.914 -0.450 0.000 2.443 37 V HA 0.364 4.487 4.120 0.005 0.000 0.293 37 V C -0.555 175.242 176.094 -0.495 0.000 1.021 37 V CA -0.873 61.064 62.300 -0.604 0.000 0.848 37 V CB 1.675 32.803 31.823 -1.158 0.000 0.998 37 V HN 0.630 nan 8.190 nan 0.000 0.424 38 D N 3.866 124.091 120.400 -0.292 0.000 2.269 38 D HA 0.637 5.280 4.640 0.005 0.000 0.244 38 D C -0.642 175.565 176.300 -0.155 0.000 0.992 38 D CA -0.295 53.587 54.000 -0.195 0.000 0.894 38 D CB 2.802 43.525 40.800 -0.128 0.000 1.248 38 D HN 0.305 nan 8.370 nan 0.000 0.468 39 L N 1.712 122.868 121.223 -0.112 0.000 2.329 39 L HA 0.481 4.824 4.340 0.005 0.000 0.279 39 L C -0.437 176.416 176.870 -0.029 0.000 1.014 39 L CA -0.773 54.020 54.840 -0.078 0.000 0.814 39 L CB 1.497 43.499 42.059 -0.096 0.000 1.257 39 L HN 0.113 nan 8.230 nan 0.000 0.424 40 L N 3.623 124.852 121.223 0.010 0.000 2.322 40 L HA 0.494 4.837 4.340 0.005 0.000 0.281 40 L C -0.214 176.709 176.870 0.088 0.000 1.014 40 L CA -0.521 54.337 54.840 0.030 0.000 0.815 40 L CB 1.909 43.976 42.059 0.013 0.000 1.247 40 L HN 0.503 nan 8.230 nan 0.000 0.421 41 K N 4.149 124.574 120.400 0.041 0.000 2.389 41 K HA 0.242 4.565 4.320 0.005 0.000 0.261 41 K C -0.494 176.038 176.600 -0.112 0.000 1.014 41 K CA -0.459 55.786 56.287 -0.070 0.000 0.920 41 K CB 0.450 32.969 32.500 0.032 0.000 1.149 41 K HN 0.628 nan 8.250 nan 0.000 0.444 42 N N 3.456 122.056 118.700 -0.167 0.000 2.714 42 N HA -0.209 4.534 4.740 0.005 0.000 0.253 42 N C 0.560 176.039 175.510 -0.051 0.000 1.024 42 N CA 1.369 54.359 53.050 -0.101 0.000 0.726 42 N CB -1.398 37.032 38.487 -0.096 0.000 0.908 42 N HN 1.100 nan 8.380 nan 0.000 0.542 43 G N -0.907 107.873 108.800 -0.034 0.000 2.212 43 G HA2 -0.371 3.592 3.960 0.005 0.000 0.266 43 G HA3 -0.371 3.592 3.960 0.005 0.000 0.266 43 G C -0.080 174.808 174.900 -0.020 0.000 0.978 43 G CA 0.871 45.958 45.100 -0.021 0.000 0.632 43 G HN 0.639 nan 8.290 nan 0.000 0.537 44 E N 0.375 120.562 120.200 -0.022 0.000 2.156 44 E HA 0.501 4.854 4.350 0.005 0.000 0.279 44 E C 0.768 177.360 176.600 -0.012 0.000 0.965 44 E CA -0.989 55.401 56.400 -0.017 0.000 0.789 44 E CB 0.510 30.200 29.700 -0.016 0.000 1.098 44 E HN 0.307 nan 8.360 nan 0.000 0.397 45 R N 4.723 125.212 120.500 -0.019 0.000 2.522 45 R HA 0.055 4.398 4.340 0.005 0.000 0.284 45 R C -0.590 175.702 176.300 -0.015 0.000 1.032 45 R CA 0.007 56.092 56.100 -0.024 0.000 1.049 45 R CB 0.193 30.472 30.300 -0.036 0.000 0.956 45 R HN 0.544 nan 8.270 nan 0.000 0.422 46 I N 4.341 124.904 120.570 -0.013 0.000 2.371 46 I HA 0.083 4.256 4.170 0.005 0.000 0.290 46 I C 0.832 176.935 176.117 -0.024 0.000 1.028 46 I CA -0.083 61.213 61.300 -0.007 0.000 1.345 46 I CB 1.151 39.151 38.000 0.001 0.000 1.407 46 I HN 0.503 nan 8.210 nan 0.000 0.501 47 E N 5.674 125.863 120.200 -0.019 0.000 2.409 47 E HA 0.064 4.418 4.350 0.005 0.000 0.257 47 E C -0.317 176.265 176.600 -0.031 0.000 1.150 47 E CA -0.460 55.925 56.400 -0.024 0.000 0.942 47 E CB 0.347 30.038 29.700 -0.016 0.000 0.979 47 E HN 0.363 nan 8.360 nan 0.000 0.447 48 K N -0.060 120.320 120.400 -0.034 0.000 5.275 48 K HA -0.189 4.134 4.320 0.005 0.000 0.346 48 K C -0.754 175.811 176.600 -0.059 0.000 0.796 48 K CA 0.214 56.478 56.287 -0.039 0.000 1.003 48 K CB -1.348 31.136 32.500 -0.026 0.000 1.951 48 K HN 0.319 nan 8.250 nan 0.000 0.372 49 V N -0.034 119.835 119.914 -0.075 0.000 2.376 49 V HA 0.350 4.473 4.120 0.005 0.000 0.287 49 V C 0.290 176.281 176.094 -0.170 0.000 1.015 49 V CA -1.081 61.148 62.300 -0.118 0.000 0.834 49 V CB 1.593 33.367 31.823 -0.082 0.000 1.001 49 V HN 0.412 nan 8.190 nan 0.000 0.428 50 E N 4.411 124.395 120.200 -0.361 0.000 2.408 50 E HA 0.387 4.741 4.350 0.005 0.000 0.259 50 E C -0.162 176.141 176.600 -0.495 0.000 1.110 50 E CA 0.153 56.301 56.400 -0.421 0.000 0.929 50 E CB 0.439 29.817 29.700 -0.537 0.000 0.971 50 E HN 1.031 nan 8.360 nan 0.000 0.438 51 H N -1.683 117.165 119.070 -0.370 0.000 3.016 51 H HA 0.364 4.923 4.556 0.006 0.000 0.362 51 H C -0.924 174.382 175.328 -0.038 0.000 1.233 51 H CA -1.215 54.666 56.048 -0.279 0.000 1.124 51 H CB 0.420 29.722 29.762 -0.767 0.000 1.850 51 H HN 0.465 nan 8.280 nan 0.000 0.549 52 S N 1.110 116.771 115.700 -0.066 0.000 2.593 52 S HA 0.108 4.581 4.470 0.005 0.000 0.269 52 S C -0.226 174.229 174.600 -0.242 0.000 1.334 52 S CA -0.618 57.528 58.200 -0.089 0.000 1.015 52 S CB 0.358 63.572 63.200 0.023 0.000 0.912 52 S HN 0.578 nan 8.310 nan 0.000 0.541 53 D N 0.723 121.020 120.400 -0.172 0.000 2.423 53 D HA 0.137 4.780 4.640 0.005 0.000 0.238 53 D C -0.018 176.206 176.300 -0.127 0.000 1.142 53 D CA -0.195 53.710 54.000 -0.159 0.000 0.884 53 D CB 0.273 41.009 40.800 -0.107 0.000 1.199 53 D HN 0.534 nan 8.370 nan 0.000 0.438 54 L N 1.579 122.752 121.223 -0.083 0.000 2.369 54 L HA 0.205 4.548 4.340 0.005 0.000 0.279 54 L C -0.034 176.809 176.870 -0.045 0.000 1.108 54 L CA 0.691 55.514 54.840 -0.029 0.000 0.852 54 L CB 0.405 42.481 42.059 0.028 0.000 1.169 54 L HN 0.213 nan 8.230 nan 0.000 0.452 55 S N 4.145 119.712 115.700 -0.221 0.000 2.595 55 S HA 0.784 5.257 4.470 0.005 0.000 0.281 55 S C -0.766 173.579 174.600 -0.426 0.000 1.117 55 S CA -0.688 57.297 58.200 -0.357 0.000 0.873 55 S CB 0.846 63.766 63.200 -0.466 0.000 1.108 55 S HN 0.461 nan 8.310 nan 0.000 0.477 56 F N 0.374 120.209 119.950 -0.193 0.000 2.613 56 F HA 0.887 5.416 4.527 0.005 0.000 0.342 56 F C 0.239 176.100 175.800 0.102 0.000 1.066 56 F CA -0.923 56.983 58.000 -0.156 0.000 1.002 56 F CB 0.690 39.404 39.000 -0.477 0.000 1.319 56 F HN 0.402 nan 8.300 nan 0.000 0.495 57 S N -0.081 115.813 115.700 0.324 0.000 2.738 57 S HA 0.309 4.782 4.470 0.005 0.000 0.284 57 S C 0.882 175.471 174.600 -0.018 0.000 1.146 57 S CA -0.907 57.375 58.200 0.137 0.000 0.997 57 S CB 1.520 64.764 63.200 0.073 0.000 1.081 57 S HN 0.654 nan 8.310 nan 0.000 0.553 58 K N 1.157 121.472 120.400 -0.141 0.000 2.103 58 K HA -0.144 4.179 4.320 0.005 0.000 0.207 58 K C 0.762 177.062 176.600 -0.499 0.000 1.048 58 K CA 1.632 57.736 56.287 -0.305 0.000 0.930 58 K CB -0.320 32.056 32.500 -0.206 0.000 0.716 58 K HN 0.629 nan 8.250 nan 0.000 0.444 59 D N -1.236 118.992 120.400 -0.287 0.000 2.352 59 D HA -0.105 4.538 4.640 0.005 0.000 0.236 59 D C -0.156 176.096 176.300 -0.081 0.000 1.148 59 D CA -0.158 53.709 54.000 -0.222 0.000 0.844 59 D CB -0.586 40.177 40.800 -0.061 0.000 0.933 59 D HN 0.429 nan 8.370 nan 0.000 0.507 60 W N -0.190 121.083 121.300 -0.045 0.000 1.446 60 W HA -0.294 4.368 4.660 0.003 0.000 0.238 60 W C 0.310 176.657 176.519 -0.287 0.000 0.976 60 W CA 0.527 57.738 57.345 -0.224 0.000 0.404 60 W CB -2.275 27.006 29.460 -0.298 0.000 1.980 60 W HN 0.181 nan 8.180 nan 0.000 1.274 61 S N 1.187 116.911 115.700 0.041 0.000 2.531 61 S HA 0.477 4.950 4.470 0.005 0.000 0.279 61 S C -0.216 174.307 174.600 -0.128 0.000 1.305 61 S CA -0.573 57.620 58.200 -0.011 0.000 1.058 61 S CB 0.498 63.724 63.200 0.043 0.000 0.899 61 S HN 0.064 nan 8.310 nan 0.000 0.493 62 F N 2.320 122.124 119.950 -0.244 0.000 2.450 62 F HA 0.462 4.992 4.527 0.004 0.000 0.339 62 F C 0.437 175.878 175.800 -0.599 0.000 1.146 62 F CA -0.275 57.452 58.000 -0.455 0.000 1.267 62 F CB 0.435 39.022 39.000 -0.688 0.000 1.178 62 F HN 0.760 nan 8.300 nan 0.000 0.585 63 Y N 0.095 120.379 120.300 -0.026 0.000 2.571 63 Y HA 0.847 5.402 4.550 0.008 0.000 0.341 63 Y C -1.974 174.128 175.900 0.336 0.000 1.076 63 Y CA -1.726 56.471 58.100 0.163 0.000 1.029 63 Y CB 1.161 39.730 38.460 0.181 0.000 1.308 63 Y HN 0.502 nan 8.280 nan 0.000 0.461 64 L N 2.654 124.223 121.223 0.576 0.000 2.479 64 L HA 0.647 4.990 4.340 0.005 0.000 0.255 64 L C -1.844 175.337 176.870 0.518 0.000 1.026 64 L CA -1.032 54.058 54.840 0.416 0.000 0.842 64 L CB 2.794 45.078 42.059 0.375 0.000 1.444 64 L HN 0.783 nan 8.230 nan 0.000 0.409 65 L N 0.983 122.391 121.223 0.308 0.000 2.404 65 L HA 0.549 4.892 4.340 0.005 0.000 0.272 65 L C -1.670 175.320 176.870 0.201 0.000 0.980 65 L CA 0.029 55.073 54.840 0.340 0.000 0.836 65 L CB 1.276 43.502 42.059 0.278 0.000 1.238 65 L HN 0.292 nan 8.230 nan 0.000 0.408 66 Y N 5.438 125.888 120.300 0.250 0.000 2.328 66 Y HA 0.580 5.136 4.550 0.010 0.000 0.337 66 Y C -0.527 175.442 175.900 0.114 0.000 1.008 66 Y CA -0.201 57.983 58.100 0.139 0.000 1.129 66 Y CB 1.078 39.550 38.460 0.020 0.000 1.185 66 Y HN 0.563 nan 8.280 nan 0.000 0.476 67 Y N -0.349 120.004 120.300 0.088 0.000 2.588 67 Y HA 0.851 5.400 4.550 -0.002 0.000 0.343 67 Y C -0.804 175.108 175.900 0.020 0.000 1.065 67 Y CA -1.354 56.748 58.100 0.004 0.000 1.038 67 Y CB 1.975 40.440 38.460 0.008 0.000 1.297 67 Y HN 0.499 nan 8.280 nan 0.000 0.467 68 T N 0.701 115.300 114.554 0.075 0.000 2.889 68 T HA 0.312 4.666 4.350 0.005 0.000 0.315 68 T C -1.679 173.022 174.700 0.002 0.000 1.291 68 T CA -0.765 61.334 62.100 -0.000 0.000 1.028 68 T CB 1.433 70.235 68.868 -0.109 0.000 1.235 68 T HN 0.811 nan 8.240 nan 0.000 0.491 69 E N 2.430 122.591 120.200 -0.065 0.000 2.344 69 E HA 0.489 4.842 4.350 0.005 0.000 0.270 69 E C -0.675 175.912 176.600 -0.021 0.000 1.021 69 E CA -0.210 56.037 56.400 -0.254 0.000 0.887 69 E CB 0.505 30.017 29.700 -0.313 0.000 0.997 69 E HN 0.432 nan 8.360 nan 0.000 0.429 70 F N -0.931 118.820 119.950 -0.332 0.000 2.662 70 F HA 0.526 5.056 4.527 0.005 0.000 0.312 70 F C -0.999 174.688 175.800 -0.188 0.000 1.113 70 F CA -1.527 56.324 58.000 -0.248 0.000 0.951 70 F CB 1.163 39.942 39.000 -0.370 0.000 1.344 70 F HN 0.023 nan 8.300 nan 0.000 0.462 71 T N 3.959 118.334 114.554 -0.298 0.000 2.912 71 T HA 0.443 4.796 4.350 0.005 0.000 0.326 71 T C -2.819 171.696 174.700 -0.308 0.000 1.080 71 T CA -1.097 60.785 62.100 -0.363 0.000 1.000 71 T CB 1.051 69.835 68.868 -0.140 0.000 1.008 71 T HN 0.440 nan 8.240 nan 0.000 0.473 72 P HA 0.222 nan 4.420 nan 0.000 0.268 72 P C -0.232 177.115 177.300 0.078 0.000 1.204 72 P CA -0.157 62.898 63.100 -0.075 0.000 0.768 72 P CB 0.551 32.227 31.700 -0.039 0.000 0.842 73 T N -1.945 112.726 114.554 0.196 0.000 2.916 73 T HA 0.259 4.612 4.350 0.005 0.000 0.292 73 T C 1.036 175.816 174.700 0.133 0.000 1.055 73 T CA -0.763 61.412 62.100 0.125 0.000 1.009 73 T CB 1.924 70.849 68.868 0.095 0.000 1.118 73 T HN 0.380 nan 8.240 nan 0.000 0.497 74 E N 0.457 120.705 120.200 0.080 0.000 2.171 74 E HA -0.176 4.177 4.350 0.005 0.000 0.197 74 E C 1.591 178.225 176.600 0.056 0.000 0.997 74 E CA 1.367 57.803 56.400 0.060 0.000 0.810 74 E CB 0.046 29.767 29.700 0.035 0.000 0.738 74 E HN 0.638 nan 8.360 nan 0.000 0.467 75 K N -0.105 120.327 120.400 0.053 0.000 2.276 75 K HA 0.031 4.354 4.320 0.005 0.000 0.198 75 K C -0.080 176.534 176.600 0.023 0.000 1.052 75 K CA 0.113 56.418 56.287 0.031 0.000 0.984 75 K CB 0.367 32.877 32.500 0.018 0.000 0.836 75 K HN -0.004 nan 8.250 nan 0.000 0.490 76 D N 2.700 123.125 120.400 0.042 0.000 2.371 76 D HA 0.057 4.700 4.640 0.005 0.000 0.256 76 D C -0.331 175.913 176.300 -0.094 0.000 1.193 76 D CA 0.542 54.510 54.000 -0.053 0.000 0.881 76 D CB 0.690 41.480 40.800 -0.017 0.000 1.143 76 D HN 0.044 nan 8.370 nan 0.000 0.473 77 E N 1.597 121.662 120.200 -0.224 0.000 2.214 77 E HA 0.416 4.769 4.350 0.005 0.000 0.274 77 E C -0.743 175.651 176.600 -0.344 0.000 0.977 77 E CA -0.682 55.652 56.400 -0.110 0.000 0.827 77 E CB 1.384 31.072 29.700 -0.019 0.000 1.130 77 E HN 0.361 nan 8.360 nan 0.000 0.394 78 Y N -0.420 120.040 120.300 0.266 0.000 2.553 78 Y HA 0.656 5.209 4.550 0.006 0.000 0.347 78 Y C -0.240 175.764 175.900 0.174 0.000 1.019 78 Y CA -0.907 57.305 58.100 0.186 0.000 1.032 78 Y CB 2.343 40.884 38.460 0.136 0.000 1.284 78 Y HN 0.568 nan 8.280 nan 0.000 0.466 79 A N 0.462 123.418 122.820 0.226 0.000 2.604 79 A HA 0.599 4.923 4.320 0.005 0.000 0.295 79 A C -1.837 175.782 177.584 0.059 0.000 1.067 79 A CA -0.754 51.369 52.037 0.143 0.000 0.683 79 A CB 1.049 20.107 19.000 0.097 0.000 1.281 79 A HN 0.886 nan 8.150 nan 0.000 0.407 80 c N 1.582 120.204 118.600 0.037 0.000 2.307 80 c HA 0.748 5.321 4.570 0.005 0.000 0.340 80 c C 0.448 174.517 174.090 -0.035 0.000 1.275 80 c CA -0.399 55.917 56.329 -0.023 0.000 1.811 80 c CB -0.233 42.263 42.510 -0.022 0.000 2.372 80 c HN 0.800 nan 8.230 nan 0.000 0.531 81 R N 5.248 125.705 120.500 -0.073 0.000 2.247 81 R HA 0.577 4.920 4.340 0.005 0.000 0.329 81 R C -1.384 174.843 176.300 -0.123 0.000 1.014 81 R CA -0.271 55.783 56.100 -0.077 0.000 0.907 81 R CB 0.713 30.973 30.300 -0.066 0.000 1.146 81 R HN 0.689 nan 8.270 nan 0.000 0.499 82 V N 4.344 124.191 119.914 -0.111 0.000 2.394 82 V HA 0.273 4.396 4.120 0.005 0.000 0.282 82 V C -0.315 175.718 176.094 -0.102 0.000 1.031 82 V CA -0.811 61.402 62.300 -0.146 0.000 0.881 82 V CB 1.505 33.240 31.823 -0.147 0.000 0.982 82 V HN 0.663 nan 8.190 nan 0.000 0.451 83 N N 3.002 121.638 118.700 -0.106 0.000 2.399 83 N HA 0.412 5.155 4.740 0.005 0.000 0.280 83 N C -0.944 174.559 175.510 -0.011 0.000 1.008 83 N CA -0.390 52.627 53.050 -0.056 0.000 0.894 83 N CB 1.044 39.491 38.487 -0.067 0.000 1.273 83 N HN 0.846 nan 8.380 nan 0.000 0.486 84 H N 2.146 121.156 119.070 -0.100 0.000 2.864 84 H HA 0.353 4.911 4.556 0.004 0.000 0.354 84 H C 0.006 175.311 175.328 -0.037 0.000 1.208 84 H CA -0.731 55.267 56.048 -0.084 0.000 1.191 84 H CB 1.944 31.654 29.762 -0.087 0.000 1.889 84 H HN 0.278 nan 8.280 nan 0.000 0.574 85 V N 1.353 120.961 119.914 -0.510 0.000 3.041 85 V HA -0.147 3.976 4.120 0.005 0.000 0.260 85 V C 2.024 178.093 176.094 -0.041 0.000 1.105 85 V CA 2.213 64.360 62.300 -0.255 0.000 1.125 85 V CB -0.438 31.204 31.823 -0.302 0.000 0.730 85 V HN 0.910 nan 8.190 nan 0.000 0.479 86 T N -1.729 112.914 114.554 0.149 0.000 3.023 86 T HA 0.110 4.463 4.350 0.005 0.000 0.266 86 T C 0.680 175.446 174.700 0.110 0.000 1.093 86 T CA 0.379 62.592 62.100 0.187 0.000 1.129 86 T CB -0.268 68.770 68.868 0.284 0.000 0.899 86 T HN 0.314 nan 8.240 nan 0.000 0.491 87 L N 2.762 124.043 121.223 0.096 0.000 2.257 87 L HA 0.382 4.725 4.340 0.005 0.000 0.290 87 L C 1.290 178.173 176.870 0.022 0.000 1.044 87 L CA -0.652 54.219 54.840 0.052 0.000 0.810 87 L CB 1.503 43.589 42.059 0.046 0.000 1.193 87 L HN 0.179 nan 8.230 nan 0.000 0.425 88 S N 1.091 116.801 115.700 0.017 0.000 2.501 88 S HA 0.101 4.574 4.470 0.005 0.000 0.220 88 S C 0.644 175.244 174.600 0.001 0.000 0.997 88 S CA -0.074 58.129 58.200 0.005 0.000 0.919 88 S CB 0.162 63.366 63.200 0.007 0.000 0.778 88 S HN 0.574 nan 8.310 nan 0.000 0.523 89 Q N 1.897 121.700 119.800 0.004 0.000 2.325 89 Q HA 0.488 4.831 4.340 0.005 0.000 0.270 89 Q C -3.064 172.935 176.000 -0.003 0.000 1.020 89 Q CA -2.432 53.371 55.803 -0.001 0.000 0.785 89 Q CB 1.605 30.344 28.738 0.002 0.000 1.259 89 Q HN 0.109 nan 8.270 nan 0.000 0.452 90 P HA -0.028 nan 4.420 nan 0.000 0.260 90 P C -0.407 176.883 177.300 -0.016 0.000 1.185 90 P CA 0.301 63.390 63.100 -0.020 0.000 0.763 90 P CB 0.398 32.081 31.700 -0.028 0.000 0.776 91 K N 4.292 124.682 120.400 -0.017 0.000 2.312 91 K HA 0.316 4.639 4.320 0.005 0.000 0.287 91 K C -0.380 176.212 176.600 -0.014 0.000 1.062 91 K CA -0.295 55.986 56.287 -0.010 0.000 0.934 91 K CB 0.067 32.562 32.500 -0.007 0.000 1.027 91 K HN 0.410 nan 8.250 nan 0.000 0.478 92 I N 4.596 125.165 120.570 -0.002 0.000 2.354 92 I HA 0.257 4.430 4.170 0.005 0.000 0.292 92 I C -0.805 175.326 176.117 0.023 0.000 0.989 92 I CA -1.122 60.181 61.300 0.004 0.000 1.188 92 I CB 1.849 39.851 38.000 0.004 0.000 1.342 92 I HN 0.209 nan 8.210 nan 0.000 0.457 93 V N 6.428 126.365 119.914 0.037 0.000 2.443 93 V HA 0.292 4.415 4.120 0.005 0.000 0.293 93 V C 0.032 176.186 176.094 0.101 0.000 1.021 93 V CA -0.968 61.371 62.300 0.065 0.000 0.848 93 V CB 1.618 33.484 31.823 0.072 0.000 0.998 93 V HN 0.664 nan 8.190 nan 0.000 0.424 94 K N 2.864 123.329 120.400 0.109 0.000 2.276 94 K HA 0.187 4.510 4.320 0.005 0.000 0.259 94 K C -0.575 176.169 176.600 0.240 0.000 1.001 94 K CA -0.241 56.138 56.287 0.153 0.000 0.927 94 K CB 0.948 33.511 32.500 0.105 0.000 0.969 94 K HN 0.663 nan 8.250 nan 0.000 0.490 95 W N 3.291 124.651 121.300 0.101 0.000 2.338 95 W HA 0.147 4.812 4.660 0.009 0.000 0.307 95 W C -0.818 175.779 176.519 0.129 0.000 1.167 95 W CA -0.518 56.899 57.345 0.120 0.000 1.208 95 W CB 0.686 30.228 29.460 0.137 0.000 1.228 95 W HN 0.413 nan 8.180 nan 0.000 0.499 96 D N 5.695 125.906 120.400 -0.315 0.000 2.344 96 D HA 0.144 4.787 4.640 0.005 0.000 0.239 96 D C 1.305 177.180 176.300 -0.708 0.000 1.064 96 D CA -0.437 53.287 54.000 -0.461 0.000 0.829 96 D CB 1.395 42.106 40.800 -0.149 0.000 1.129 96 D HN 0.713 nan 8.370 nan 0.000 0.506 97 R N 2.320 122.290 120.500 -0.883 0.000 2.237 97 R HA 0.008 4.351 4.340 0.005 0.000 0.219 97 R C 0.058 176.300 176.300 -0.098 0.000 1.080 97 R CA 0.815 56.582 56.100 -0.555 0.000 0.995 97 R CB 0.159 30.163 30.300 -0.495 0.000 0.875 97 R HN 0.206 nan 8.270 nan 0.000 0.462 98 D N 0.575 120.910 120.400 -0.107 0.000 2.434 98 D HA 0.185 4.828 4.640 0.005 0.000 0.232 98 D C 0.187 176.499 176.300 0.020 0.000 1.166 98 D CA 0.407 54.396 54.000 -0.018 0.000 0.830 98 D CB 0.349 41.130 40.800 -0.031 0.000 0.960 98 D HN 0.316 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.636 119.600 0.061 0.000 2.572 99 M HA 0.000 4.483 4.480 0.005 0.000 0.227 99 M CA 0.000 55.362 55.300 0.103 0.000 0.988 99 M CB 0.000 32.660 32.600 0.100 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411