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 3l9r_1_F DATA FIRST_RESID 1 DATA SEQUENCE IQRPPKIQVY SRHPPEDGKP NYLNcYVYGF HPPQIEIDLL KNGEKIKSEQ DATA SEQUENCE SDLSFSKDWS FYLLSHAEFT PNSKDQYScR VKHVTLEQPR IVKWDRDL 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 0.000 176.128 176.117 0.019 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1 I CB 0.000 37.916 38.000 -0.140 0.000 1.214 2 Q N 3.641 123.486 119.800 0.076 0.000 2.257 2 Q HA 0.810 5.150 4.340 0.000 0.000 0.255 2 Q C -0.591 175.505 176.000 0.161 0.000 0.920 2 Q CA -0.595 55.304 55.803 0.160 0.000 0.927 2 Q CB 2.297 31.118 28.738 0.138 0.000 1.229 2 Q HN 0.785 nan 8.270 nan 0.000 0.433 3 R N 2.623 123.269 120.500 0.244 0.000 2.513 3 R HA 0.441 4.781 4.340 0.000 0.000 0.301 3 R C -2.537 173.889 176.300 0.210 0.000 0.968 3 R CA -1.963 54.252 56.100 0.191 0.000 0.872 3 R CB 1.787 32.193 30.300 0.178 0.000 1.177 3 R HN 0.419 nan 8.270 nan 0.000 0.444 4 P HA 0.139 nan 4.420 nan 0.000 0.274 4 P C -2.573 174.708 177.300 -0.033 0.000 1.231 4 P CA -1.578 61.556 63.100 0.058 0.000 0.790 4 P CB 0.357 32.083 31.700 0.043 0.000 0.951 5 P HA 0.252 nan 4.420 nan 0.000 0.278 5 P C -0.508 176.664 177.300 -0.214 0.000 1.238 5 P CA -0.064 62.936 63.100 -0.167 0.000 0.794 5 P CB 0.930 32.410 31.700 -0.367 0.000 0.955 6 K N 2.028 122.189 120.400 -0.399 0.000 2.123 6 K HA 0.655 4.975 4.320 0.000 0.000 0.259 6 K C -0.240 176.112 176.600 -0.413 0.000 0.960 6 K CA -0.695 55.278 56.287 -0.523 0.000 0.872 6 K CB 1.109 33.066 32.500 -0.905 0.000 1.079 6 K HN 0.431 nan 8.250 nan 0.000 0.440 7 I N 2.299 122.791 120.570 -0.131 0.000 2.512 7 I HA 0.225 4.395 4.170 0.000 0.000 0.287 7 I C -0.867 175.363 176.117 0.188 0.000 1.069 7 I CA -0.833 60.494 61.300 0.046 0.000 1.056 7 I CB 1.843 39.855 38.000 0.019 0.000 1.229 7 I HN 0.324 nan 8.210 nan 0.000 0.429 8 Q N 5.165 125.168 119.800 0.338 0.000 2.372 8 Q HA 0.670 5.010 4.340 0.000 0.000 0.273 8 Q C -1.315 174.967 176.000 0.471 0.000 1.078 8 Q CA -0.774 55.278 55.803 0.414 0.000 0.806 8 Q CB 3.755 32.790 28.738 0.496 0.000 1.332 8 Q HN 0.416 nan 8.270 nan 0.000 0.435 9 V N 3.639 123.820 119.914 0.444 0.000 2.577 9 V HA 0.629 4.749 4.120 0.000 0.000 0.303 9 V C -1.381 175.020 176.094 0.511 0.000 1.042 9 V CA -0.743 61.745 62.300 0.314 0.000 0.872 9 V CB 1.250 33.230 31.823 0.261 0.000 0.998 9 V HN 0.745 nan 8.190 nan 0.000 0.423 10 Y N 1.433 121.855 120.300 0.204 0.000 2.624 10 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 10 Y C -0.159 175.788 175.900 0.078 0.000 1.155 10 Y CA -1.301 56.958 58.100 0.265 0.000 1.046 10 Y CB 1.008 39.577 38.460 0.181 0.000 1.316 10 Y HN 0.576 nan 8.280 nan 0.000 0.457 11 S N 0.747 116.611 115.700 0.273 0.000 2.672 11 S HA 0.476 4.946 4.470 0.000 0.000 0.276 11 S C 0.768 175.467 174.600 0.166 0.000 1.207 11 S CA -0.532 57.728 58.200 0.100 0.000 1.002 11 S CB 2.083 65.438 63.200 0.260 0.000 0.998 11 S HN 0.924 nan 8.310 nan 0.000 0.542 12 R N 0.618 121.176 120.500 0.095 0.000 2.093 12 R HA 0.109 4.449 4.340 0.000 0.000 0.224 12 R C 0.280 176.452 176.300 -0.213 0.000 1.101 12 R CA 1.338 57.399 56.100 -0.065 0.000 0.979 12 R CB -0.367 29.870 30.300 -0.104 0.000 0.877 12 R HN 0.827 nan 8.270 nan 0.000 0.441 13 H N -0.776 118.390 119.070 0.160 0.000 2.771 13 H HA 0.377 4.933 4.556 0.000 0.000 0.367 13 H C -2.324 173.086 175.328 0.137 0.000 1.172 13 H CA -2.703 53.418 56.048 0.122 0.000 1.186 13 H CB 1.180 30.995 29.762 0.090 0.000 1.790 13 H HN -0.082 nan 8.280 nan 0.000 0.556 14 P HA -0.015 nan 4.420 nan 0.000 0.260 14 P C -2.305 175.111 177.300 0.193 0.000 1.185 14 P CA -0.602 62.612 63.100 0.191 0.000 0.763 14 P CB -0.382 31.398 31.700 0.133 0.000 0.776 15 P HA 0.110 nan 4.420 nan 0.000 0.268 15 P C -0.522 176.864 177.300 0.144 0.000 1.204 15 P CA 0.376 63.632 63.100 0.261 0.000 0.768 15 P CB 0.950 32.946 31.700 0.492 0.000 0.842 16 E N 1.647 121.888 120.200 0.068 0.000 2.304 16 E HA 0.171 4.521 4.350 0.000 0.000 0.277 16 E C -1.124 175.473 176.600 -0.004 0.000 0.898 16 E CA -0.689 55.729 56.400 0.031 0.000 0.764 16 E CB 1.177 30.881 29.700 0.007 0.000 1.216 16 E HN 0.275 nan 8.360 nan 0.000 0.419 17 D N 2.609 123.019 120.400 0.016 0.000 2.531 17 D HA 0.170 4.810 4.640 0.000 0.000 0.239 17 D C 1.129 177.413 176.300 -0.026 0.000 1.144 17 D CA 2.003 56.007 54.000 0.007 0.000 0.869 17 D CB 0.924 41.737 40.800 0.023 0.000 1.160 17 D HN 0.829 nan 8.370 nan 0.000 0.484 18 G N 2.453 111.224 108.800 -0.048 0.000 2.184 18 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 18 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 18 G C 0.396 175.241 174.900 -0.091 0.000 0.975 18 G CA 0.023 45.088 45.100 -0.059 0.000 0.642 18 G HN 0.486 nan 8.290 nan 0.000 0.536 19 K N 1.264 121.591 120.400 -0.122 0.000 2.281 19 K HA 0.385 4.706 4.320 0.000 0.000 0.272 19 K C -2.516 173.943 176.600 -0.236 0.000 1.048 19 K CA -1.935 54.264 56.287 -0.147 0.000 0.898 19 K CB 1.630 34.061 32.500 -0.116 0.000 1.128 19 K HN -0.005 nan 8.250 nan 0.000 0.460 20 P HA -0.067 nan 4.420 nan 0.000 0.261 20 P C -0.512 176.598 177.300 -0.317 0.000 1.173 20 P CA 0.482 63.408 63.100 -0.289 0.000 0.760 20 P CB 0.481 32.051 31.700 -0.216 0.000 0.783 21 N N 1.685 120.137 118.700 -0.412 0.000 3.204 21 N HA 0.394 5.134 4.740 0.000 0.000 0.285 21 N C -1.717 173.644 175.510 -0.248 0.000 1.536 21 N CA -0.525 52.390 53.050 -0.225 0.000 0.832 21 N CB 1.004 39.331 38.487 -0.267 0.000 1.645 21 N HN 0.122 nan 8.380 nan 0.000 0.586 22 Y N 0.320 120.773 120.300 0.255 0.000 2.409 22 Y HA 0.537 5.087 4.550 0.000 0.000 0.343 22 Y C -0.325 175.568 175.900 -0.012 0.000 0.973 22 Y CA -0.791 57.414 58.100 0.175 0.000 1.064 22 Y CB 1.795 40.316 38.460 0.101 0.000 1.207 22 Y HN 0.301 nan 8.280 nan 0.000 0.452 23 L N 4.675 125.745 121.223 -0.255 0.000 2.287 23 L HA 0.548 4.888 4.340 0.000 0.000 0.287 23 L C -1.099 175.517 176.870 -0.423 0.000 1.022 23 L CA -0.384 53.996 54.840 -0.765 0.000 0.814 23 L CB 0.463 41.563 42.059 -1.599 0.000 1.217 23 L HN 0.571 nan 8.230 nan 0.000 0.420 24 N N 3.514 121.911 118.700 -0.503 0.000 2.405 24 N HA 0.392 5.132 4.740 0.000 0.000 0.299 24 N C -1.312 173.934 175.510 -0.440 0.000 1.075 24 N CA -0.324 52.433 53.050 -0.489 0.000 0.884 24 N CB 1.833 39.813 38.487 -0.846 0.000 1.194 24 N HN 0.611 nan 8.380 nan 0.000 0.491 25 c N 3.878 122.385 118.600 -0.155 0.000 2.356 25 c HA 0.386 4.956 4.570 0.000 0.000 0.324 25 c C -0.960 173.255 174.090 0.209 0.000 1.167 25 c CA -0.778 55.559 56.329 0.014 0.000 1.420 25 c CB -1.455 41.066 42.510 0.018 0.000 2.036 25 c HN 0.641 nan 8.230 nan 0.000 0.435 26 Y N 5.739 126.161 120.300 0.202 0.000 2.341 26 Y HA 0.656 5.206 4.550 -0.000 0.000 0.340 26 Y C -0.554 175.595 175.900 0.415 0.000 0.997 26 Y CA -0.476 57.819 58.100 0.325 0.000 1.149 26 Y CB 1.116 39.820 38.460 0.407 0.000 1.171 26 Y HN 0.507 nan 8.280 nan 0.000 0.494 27 V N 8.953 128.947 119.914 0.134 0.000 2.483 27 V HA 0.466 4.586 4.120 0.000 0.000 0.297 27 V C -1.164 175.068 176.094 0.229 0.000 1.027 27 V CA -0.815 61.549 62.300 0.106 0.000 0.855 27 V CB 0.738 32.603 31.823 0.069 0.000 0.995 27 V HN 0.695 nan 8.190 nan 0.000 0.424 28 Y N 0.756 121.054 120.300 -0.004 0.000 2.705 28 Y HA 0.798 5.348 4.550 -0.000 0.000 0.332 28 Y C 0.702 176.682 175.900 0.134 0.000 1.221 28 Y CA -0.972 57.141 58.100 0.022 0.000 1.059 28 Y CB 1.278 39.516 38.460 -0.371 0.000 1.298 28 Y HN 0.948 nan 8.280 nan 0.000 0.459 29 G N 0.157 109.058 108.800 0.169 0.000 2.153 29 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 29 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 29 G C -0.433 174.539 174.900 0.120 0.000 0.994 29 G CA 0.483 45.637 45.100 0.089 0.000 0.698 29 G HN 1.269 nan 8.290 nan 0.000 0.521 30 F N -0.983 119.022 119.950 0.092 0.000 2.483 30 F HA 0.917 5.444 4.527 0.000 0.000 0.329 30 F C 0.061 176.060 175.800 0.330 0.000 1.064 30 F CA -1.770 56.267 58.000 0.062 0.000 0.986 30 F CB 1.522 40.372 39.000 -0.251 0.000 1.218 30 F HN 0.168 nan 8.300 nan 0.000 0.484 31 H N 1.263 120.629 119.070 0.492 0.000 3.129 31 H HA 0.291 4.847 4.556 0.000 0.000 0.342 31 H C -3.020 172.593 175.328 0.475 0.000 1.092 31 H CA -1.356 54.990 56.048 0.497 0.000 1.310 31 H CB 2.970 32.898 29.762 0.278 0.000 1.932 31 H HN 0.490 nan 8.280 nan 0.000 0.507 32 P HA 0.138 nan 4.420 nan 0.000 0.275 32 P C -2.260 175.138 177.300 0.164 0.000 1.266 32 P CA -1.170 62.057 63.100 0.213 0.000 0.793 32 P CB 0.996 32.779 31.700 0.137 0.000 1.074 33 P HA -0.021 nan 4.420 nan 0.000 0.231 33 P C 0.141 177.434 177.300 -0.011 0.000 1.168 33 P CA 0.911 63.680 63.100 -0.551 0.000 0.779 33 P CB 0.134 30.955 31.700 -1.465 0.000 0.844 34 Q N 0.669 120.452 119.800 -0.028 0.000 2.263 34 Q HA 0.334 4.674 4.340 0.000 0.000 0.289 34 Q C 0.196 176.225 176.000 0.050 0.000 1.061 34 Q CA 1.079 56.873 55.803 -0.016 0.000 0.927 34 Q CB -0.059 28.646 28.738 -0.054 0.000 1.154 34 Q HN 0.249 nan 8.270 nan 0.000 0.378 35 I N -0.221 120.347 120.570 -0.004 0.000 2.882 35 I HA 0.514 4.684 4.170 0.000 0.000 0.298 35 I C -1.484 174.591 176.117 -0.069 0.000 1.462 35 I CA -0.323 60.941 61.300 -0.061 0.000 1.000 35 I CB 1.844 39.641 38.000 -0.338 0.000 1.340 35 I HN 0.591 nan 8.210 nan 0.000 0.462 36 E N 6.761 126.917 120.200 -0.073 0.000 2.176 36 E HA 0.755 5.105 4.350 0.000 0.000 0.267 36 E C -1.519 175.044 176.600 -0.062 0.000 0.893 36 E CA -0.414 55.954 56.400 -0.053 0.000 0.761 36 E CB 2.170 31.847 29.700 -0.037 0.000 1.133 36 E HN 0.514 nan 8.360 nan 0.000 0.409 37 I N 2.769 123.312 120.570 -0.044 0.000 2.439 37 I HA 0.356 4.526 4.170 0.000 0.000 0.285 37 I C -1.089 175.017 176.117 -0.018 0.000 1.021 37 I CA -0.912 60.368 61.300 -0.033 0.000 1.091 37 I CB 2.030 40.018 38.000 -0.021 0.000 1.242 37 I HN 0.480 nan 8.210 nan 0.000 0.439 38 D N 7.107 127.498 120.400 -0.016 0.000 2.498 38 D HA 0.521 5.161 4.640 0.000 0.000 0.247 38 D C -0.537 175.759 176.300 -0.008 0.000 1.070 38 D CA -0.407 53.586 54.000 -0.012 0.000 0.842 38 D CB 3.111 43.905 40.800 -0.010 0.000 1.361 38 D HN 0.249 nan 8.370 nan 0.000 0.484 39 L N 1.757 122.973 121.223 -0.013 0.000 2.312 39 L HA 0.439 4.779 4.340 0.000 0.000 0.281 39 L C -0.256 176.625 176.870 0.017 0.000 1.070 39 L CA -0.451 54.382 54.840 -0.010 0.000 0.805 39 L CB 0.806 42.835 42.059 -0.051 0.000 1.174 39 L HN 0.118 nan 8.230 nan 0.000 0.434 40 L N 3.805 125.054 121.223 0.043 0.000 2.381 40 L HA 0.581 4.921 4.340 0.000 0.000 0.268 40 L C -0.450 176.450 176.870 0.050 0.000 0.997 40 L CA -0.741 54.122 54.840 0.038 0.000 0.818 40 L CB 2.042 44.112 42.059 0.019 0.000 1.310 40 L HN 0.484 nan 8.230 nan 0.000 0.416 41 K N 2.960 123.351 120.400 -0.016 0.000 2.450 41 K HA 0.273 4.593 4.320 0.000 0.000 0.257 41 K C -0.594 175.910 176.600 -0.161 0.000 0.953 41 K CA -0.512 55.662 56.287 -0.188 0.000 0.844 41 K CB 0.835 33.281 32.500 -0.090 0.000 1.103 41 K HN 0.692 nan 8.250 nan 0.000 0.429 42 N N 3.158 121.738 118.700 -0.201 0.000 2.707 42 N HA -0.231 4.509 4.740 0.000 0.000 0.253 42 N C 0.577 176.053 175.510 -0.058 0.000 0.998 42 N CA 1.486 54.471 53.050 -0.108 0.000 0.751 42 N CB -1.339 37.092 38.487 -0.094 0.000 0.920 42 N HN 1.110 nan 8.380 nan 0.000 0.539 43 G N -2.680 106.095 108.800 -0.043 0.000 2.184 43 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 43 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 43 G C 0.038 174.930 174.900 -0.015 0.000 0.975 43 G CA 1.379 46.467 45.100 -0.020 0.000 0.642 43 G HN 1.118 nan 8.290 nan 0.000 0.536 44 E N 0.129 120.318 120.200 -0.019 0.000 2.212 44 E HA 0.733 5.083 4.350 0.000 0.000 0.268 44 E C -0.104 176.496 176.600 -0.000 0.000 0.902 44 E CA -0.160 56.234 56.400 -0.009 0.000 0.779 44 E CB 1.116 30.809 29.700 -0.011 0.000 1.172 44 E HN 0.715 nan 8.360 nan 0.000 0.409 45 K N 1.190 121.591 120.400 0.002 0.000 2.472 45 K HA 0.214 4.534 4.320 0.000 0.000 0.280 45 K C 0.020 176.628 176.600 0.014 0.000 1.028 45 K CA 0.049 56.340 56.287 0.006 0.000 1.045 45 K CB -0.115 32.385 32.500 0.000 0.000 0.902 45 K HN 0.569 nan 8.250 nan 0.000 0.478 46 I N 2.430 123.012 120.570 0.020 0.000 2.498 46 I HA 0.385 4.555 4.170 0.000 0.000 0.301 46 I C 0.645 176.764 176.117 0.003 0.000 0.984 46 I CA -0.515 60.803 61.300 0.029 0.000 1.204 46 I CB 1.343 39.374 38.000 0.052 0.000 1.362 46 I HN 0.742 nan 8.210 nan 0.000 0.471 47 K N 4.451 124.852 120.400 0.001 0.000 2.489 47 K HA 0.319 4.639 4.320 0.000 0.000 0.278 47 K C -0.407 176.166 176.600 -0.046 0.000 1.000 47 K CA 0.084 56.360 56.287 -0.017 0.000 1.012 47 K CB 0.715 33.209 32.500 -0.010 0.000 0.903 47 K HN 0.604 nan 8.250 nan 0.000 0.485 48 S N 1.285 116.946 115.700 -0.064 0.000 2.541 48 S HA 0.461 4.931 4.470 0.000 0.000 0.271 48 S C -1.595 172.932 174.600 -0.122 0.000 1.133 48 S CA -0.638 57.497 58.200 -0.107 0.000 0.876 48 S CB 1.001 64.159 63.200 -0.071 0.000 1.105 48 S HN 0.679 nan 8.310 nan 0.000 0.470 49 E N 1.979 122.049 120.200 -0.217 0.000 2.187 49 E HA 0.328 4.678 4.350 0.000 0.000 0.268 49 E C -1.011 175.569 176.600 -0.034 0.000 0.896 49 E CA -0.602 55.713 56.400 -0.141 0.000 0.766 49 E CB 2.179 31.761 29.700 -0.196 0.000 1.142 49 E HN 0.481 nan 8.360 nan 0.000 0.408 50 Q N 2.098 121.913 119.800 0.025 0.000 2.331 50 Q HA 0.260 4.600 4.340 0.000 0.000 0.267 50 Q C -0.508 175.543 176.000 0.085 0.000 1.006 50 Q CA -0.589 55.255 55.803 0.068 0.000 0.818 50 Q CB 1.457 30.223 28.738 0.046 0.000 1.276 50 Q HN 0.677 nan 8.270 nan 0.000 0.450 51 S N 2.878 118.647 115.700 0.115 0.000 2.580 51 S HA 0.104 4.574 4.470 0.000 0.000 0.266 51 S C -0.106 174.531 174.600 0.062 0.000 1.354 51 S CA -0.629 57.627 58.200 0.093 0.000 1.008 51 S CB 0.550 63.821 63.200 0.118 0.000 0.898 51 S HN 0.582 nan 8.310 nan 0.000 0.555 52 D N 0.645 121.066 120.400 0.034 0.000 2.423 52 D HA 0.190 4.830 4.640 0.000 0.000 0.238 52 D C 0.109 176.401 176.300 -0.014 0.000 1.142 52 D CA -0.249 53.757 54.000 0.010 0.000 0.884 52 D CB 0.158 40.956 40.800 -0.003 0.000 1.199 52 D HN 0.519 nan 8.370 nan 0.000 0.438 53 L N 1.716 122.932 121.223 -0.012 0.000 2.499 53 L HA 0.164 4.504 4.340 0.000 0.000 0.273 53 L C 0.240 177.048 176.870 -0.103 0.000 1.195 53 L CA 0.949 55.773 54.840 -0.027 0.000 0.882 53 L CB 0.525 42.583 42.059 -0.002 0.000 1.133 53 L HN 0.255 nan 8.230 nan 0.000 0.483 54 S N 3.637 119.164 115.700 -0.289 0.000 2.740 54 S HA 0.874 5.344 4.470 0.000 0.000 0.300 54 S C -1.098 173.245 174.600 -0.427 0.000 1.147 54 S CA -0.528 57.361 58.200 -0.518 0.000 0.871 54 S CB 0.960 63.662 63.200 -0.831 0.000 1.173 54 S HN 0.525 nan 8.310 nan 0.000 0.510 55 F N -0.459 119.330 119.950 -0.268 0.000 2.645 55 F HA 0.818 5.345 4.527 0.000 0.000 0.310 55 F C -0.186 175.674 175.800 0.101 0.000 1.102 55 F CA -0.951 56.981 58.000 -0.114 0.000 0.952 55 F CB 0.908 39.756 39.000 -0.254 0.000 1.326 55 F HN 0.439 nan 8.300 nan 0.000 0.456 56 S N -0.164 115.778 115.700 0.404 0.000 2.666 56 S HA 0.544 5.014 4.470 0.000 0.000 0.279 56 S C 1.245 175.868 174.600 0.039 0.000 1.149 56 S CA -0.232 58.095 58.200 0.212 0.000 1.020 56 S CB 0.931 64.205 63.200 0.125 0.000 1.127 56 S HN 0.982 nan 8.310 nan 0.000 0.537 57 K N 0.807 121.149 120.400 -0.096 0.000 2.147 57 K HA -0.126 4.194 4.320 0.000 0.000 0.205 57 K C 1.180 177.525 176.600 -0.426 0.000 1.049 57 K CA 1.829 57.956 56.287 -0.268 0.000 0.936 57 K CB -1.384 31.011 32.500 -0.175 0.000 0.722 57 K HN 0.823 nan 8.250 nan 0.000 0.446 58 D N -2.945 117.323 120.400 -0.220 0.000 2.336 58 D HA -0.072 4.568 4.640 0.000 0.000 0.229 58 D C 0.195 176.453 176.300 -0.069 0.000 1.061 58 D CA 0.085 53.996 54.000 -0.148 0.000 0.875 58 D CB -0.639 40.149 40.800 -0.020 0.000 0.904 58 D HN 0.695 nan 8.370 nan 0.000 0.525 59 W N -0.043 121.199 121.300 -0.097 0.000 1.828 59 W HA -0.274 4.386 4.660 -0.000 0.000 0.253 59 W C 0.247 176.514 176.519 -0.420 0.000 1.019 59 W CA 0.455 57.595 57.345 -0.341 0.000 0.447 59 W CB -2.414 26.825 29.460 -0.369 0.000 2.033 59 W HN 0.214 nan 8.180 nan 0.000 1.268 60 S N 0.698 116.370 115.700 -0.047 0.000 2.565 60 S HA 0.640 5.110 4.470 0.000 0.000 0.274 60 S C -0.116 174.358 174.600 -0.209 0.000 1.309 60 S CA -0.777 57.356 58.200 -0.110 0.000 1.043 60 S CB 0.790 64.014 63.200 0.040 0.000 0.939 60 S HN 0.062 nan 8.310 nan 0.000 0.504 61 F N 2.155 121.961 119.950 -0.240 0.000 2.410 61 F HA 0.480 5.007 4.527 0.000 0.000 0.334 61 F C 0.349 175.911 175.800 -0.397 0.000 1.134 61 F CA -0.392 57.318 58.000 -0.484 0.000 1.227 61 F CB 0.422 38.812 39.000 -1.018 0.000 1.194 61 F HN 0.760 nan 8.300 nan 0.000 0.571 62 Y N -0.195 120.126 120.300 0.034 0.000 2.544 62 Y HA 0.815 5.365 4.550 -0.000 0.000 0.342 62 Y C -2.044 174.034 175.900 0.296 0.000 1.062 62 Y CA -1.740 56.471 58.100 0.185 0.000 1.023 62 Y CB 1.059 39.657 38.460 0.230 0.000 1.308 62 Y HN 0.480 nan 8.280 nan 0.000 0.457 63 L N 3.688 125.224 121.223 0.522 0.000 2.393 63 L HA 0.642 4.982 4.340 0.000 0.000 0.260 63 L C -1.638 175.515 176.870 0.473 0.000 1.002 63 L CA -1.200 53.879 54.840 0.398 0.000 0.818 63 L CB 2.582 44.831 42.059 0.316 0.000 1.369 63 L HN 0.773 nan 8.230 nan 0.000 0.412 64 L N 1.408 122.850 121.223 0.366 0.000 2.381 64 L HA 0.663 5.003 4.340 0.000 0.000 0.274 64 L C -0.678 176.320 176.870 0.213 0.000 0.988 64 L CA 0.173 55.206 54.840 0.321 0.000 0.824 64 L CB 2.001 44.214 42.059 0.257 0.000 1.263 64 L HN 0.520 nan 8.230 nan 0.000 0.410 65 S N 4.425 120.227 115.700 0.170 0.000 2.502 65 S HA 0.764 5.234 4.470 0.000 0.000 0.304 65 S C -1.220 173.441 174.600 0.100 0.000 1.097 65 S CA -0.485 57.781 58.200 0.110 0.000 1.045 65 S CB 0.421 63.654 63.200 0.055 0.000 1.019 65 S HN 0.910 nan 8.310 nan 0.000 0.481 66 H N 1.237 120.283 119.070 -0.040 0.000 2.961 66 H HA 0.833 5.389 4.556 0.000 0.000 0.371 66 H C -1.425 173.897 175.328 -0.011 0.000 1.190 66 H CA -0.919 55.089 56.048 -0.066 0.000 1.138 66 H CB 1.349 31.063 29.762 -0.081 0.000 1.816 66 H HN 0.739 nan 8.280 nan 0.000 0.551 67 A N 2.238 124.999 122.820 -0.098 0.000 2.539 67 A HA 0.391 4.711 4.320 0.000 0.000 0.296 67 A C -0.637 176.998 177.584 0.085 0.000 1.073 67 A CA -0.863 51.124 52.037 -0.083 0.000 0.700 67 A CB 1.655 20.590 19.000 -0.107 0.000 1.296 67 A HN 0.775 nan 8.150 nan 0.000 0.405 68 E N 0.254 120.498 120.200 0.074 0.000 2.392 68 E HA 0.465 4.815 4.350 0.000 0.000 0.264 68 E C -0.689 175.937 176.600 0.043 0.000 1.024 68 E CA 0.728 57.086 56.400 -0.069 0.000 0.903 68 E CB 0.538 30.179 29.700 -0.099 0.000 0.963 68 E HN 0.586 nan 8.360 nan 0.000 0.432 69 F N -1.606 118.142 119.950 -0.336 0.000 2.741 69 F HA 0.467 4.994 4.527 0.000 0.000 0.311 69 F C -1.331 174.293 175.800 -0.294 0.000 1.149 69 F CA -0.971 56.833 58.000 -0.327 0.000 0.930 69 F CB 1.640 40.277 39.000 -0.605 0.000 1.312 69 F HN 0.086 nan 8.300 nan 0.000 0.450 70 T N 3.383 117.627 114.554 -0.517 0.000 2.934 70 T HA 0.369 4.719 4.350 0.000 0.000 0.328 70 T C -2.869 171.581 174.700 -0.415 0.000 1.068 70 T CA -1.190 60.600 62.100 -0.518 0.000 1.018 70 T CB 1.069 69.809 68.868 -0.213 0.000 1.009 70 T HN 0.408 nan 8.240 nan 0.000 0.471 71 P HA 0.233 nan 4.420 nan 0.000 0.268 71 P C -0.612 176.716 177.300 0.046 0.000 1.205 71 P CA -0.171 62.867 63.100 -0.105 0.000 0.771 71 P CB 0.912 32.595 31.700 -0.030 0.000 0.858 72 N N -0.061 118.745 118.700 0.175 0.000 3.550 72 N HA 0.445 5.185 4.740 0.000 0.000 0.345 72 N C 1.230 176.820 175.510 0.134 0.000 1.647 72 N CA -0.296 52.824 53.050 0.116 0.000 0.737 72 N CB -0.717 37.820 38.487 0.083 0.000 2.178 72 N HN 0.187 nan 8.380 nan 0.000 0.638 73 S N -0.905 114.848 115.700 0.088 0.000 2.371 73 S HA 0.138 4.608 4.470 0.000 0.000 0.221 73 S C 1.992 176.636 174.600 0.073 0.000 1.036 73 S CA 1.897 60.141 58.200 0.073 0.000 0.965 73 S CB -1.007 62.220 63.200 0.045 0.000 0.845 73 S HN 0.823 nan 8.310 nan 0.000 0.475 74 K N 0.983 121.420 120.400 0.061 0.000 2.186 74 K HA 0.144 4.464 4.320 0.000 0.000 0.202 74 K C 0.428 177.047 176.600 0.032 0.000 1.052 74 K CA 0.916 57.226 56.287 0.039 0.000 0.965 74 K CB -0.536 31.978 32.500 0.024 0.000 0.746 74 K HN 0.489 nan 8.250 nan 0.000 0.457 75 D N 0.765 121.195 120.400 0.050 0.000 2.304 75 D HA 0.273 4.913 4.640 0.000 0.000 0.250 75 D C -0.642 175.624 176.300 -0.057 0.000 1.107 75 D CA 0.066 54.040 54.000 -0.044 0.000 0.885 75 D CB 1.600 42.370 40.800 -0.049 0.000 1.192 75 D HN 0.318 nan 8.370 nan 0.000 0.436 76 Q N 1.233 120.900 119.800 -0.222 0.000 2.316 76 Q HA 0.382 4.722 4.340 0.000 0.000 0.264 76 Q C -1.540 174.280 176.000 -0.300 0.000 0.987 76 Q CA -0.585 55.163 55.803 -0.093 0.000 0.852 76 Q CB 1.181 29.898 28.738 -0.034 0.000 1.287 76 Q HN 0.355 nan 8.270 nan 0.000 0.448 77 Y N 0.569 121.011 120.300 0.237 0.000 2.468 77 Y HA 0.710 5.260 4.550 0.000 0.000 0.342 77 Y C 0.084 176.076 175.900 0.152 0.000 1.021 77 Y CA -0.500 57.691 58.100 0.151 0.000 1.079 77 Y CB 2.311 40.801 38.460 0.051 0.000 1.226 77 Y HN 0.712 nan 8.280 nan 0.000 0.460 78 S N 0.278 116.103 115.700 0.210 0.000 2.625 78 S HA 0.657 5.127 4.470 0.000 0.000 0.271 78 S C -1.746 172.905 174.600 0.084 0.000 1.161 78 S CA -0.915 57.372 58.200 0.145 0.000 0.820 78 S CB 1.616 64.874 63.200 0.097 0.000 1.137 78 S HN 0.839 nan 8.310 nan 0.000 0.470 79 c N 1.536 120.177 118.600 0.069 0.000 2.369 79 c HA 0.785 5.355 4.570 0.000 0.000 0.322 79 c C -0.254 173.852 174.090 0.027 0.000 1.258 79 c CA -0.362 55.990 56.329 0.038 0.000 1.487 79 c CB 0.424 42.959 42.510 0.042 0.000 2.165 79 c HN 0.993 nan 8.230 nan 0.000 0.483 80 R N 4.812 125.319 120.500 0.011 0.000 2.387 80 R HA 0.765 5.105 4.340 0.000 0.000 0.314 80 R C -1.650 174.640 176.300 -0.017 0.000 0.958 80 R CA -0.318 55.782 56.100 0.000 0.000 0.846 80 R CB 1.383 31.683 30.300 0.001 0.000 1.147 80 R HN 0.643 nan 8.270 nan 0.000 0.447 81 V N 5.085 124.983 119.914 -0.027 0.000 2.487 81 V HA 0.386 4.506 4.120 0.000 0.000 0.298 81 V C -0.564 175.505 176.094 -0.042 0.000 1.028 81 V CA -0.838 61.428 62.300 -0.056 0.000 0.860 81 V CB 1.863 33.632 31.823 -0.091 0.000 0.991 81 V HN 0.731 nan 8.190 nan 0.000 0.427 82 K N 4.327 124.703 120.400 -0.041 0.000 2.274 82 K HA 0.639 4.959 4.320 0.000 0.000 0.262 82 K C -0.942 175.669 176.600 0.017 0.000 0.961 82 K CA -0.707 55.571 56.287 -0.016 0.000 0.833 82 K CB 1.895 34.381 32.500 -0.023 0.000 1.102 82 K HN 0.799 nan 8.250 nan 0.000 0.436 83 H N 1.425 120.437 119.070 -0.096 0.000 3.042 83 H HA 0.080 4.636 4.556 0.000 0.000 0.346 83 H C -0.141 175.159 175.328 -0.048 0.000 1.294 83 H CA -0.489 55.499 56.048 -0.100 0.000 1.141 83 H CB 2.270 31.942 29.762 -0.149 0.000 1.872 83 H HN 0.348 nan 8.280 nan 0.000 0.541 84 V N 2.848 122.429 119.914 -0.555 0.000 2.626 84 V HA -0.178 3.942 4.120 0.000 0.000 0.252 84 V C 2.158 178.183 176.094 -0.115 0.000 1.067 84 V CA 2.779 64.906 62.300 -0.289 0.000 1.081 84 V CB -0.529 31.118 31.823 -0.294 0.000 0.686 84 V HN 0.909 nan 8.190 nan 0.000 0.468 85 T N -1.805 112.746 114.554 -0.004 0.000 3.113 85 T HA 0.098 4.448 4.350 0.000 0.000 0.263 85 T C 0.533 175.289 174.700 0.092 0.000 1.143 85 T CA 0.379 62.554 62.100 0.125 0.000 1.090 85 T CB -0.456 68.573 68.868 0.268 0.000 0.922 85 T HN 0.364 nan 8.240 nan 0.000 0.521 86 L N 1.108 122.376 121.223 0.075 0.000 2.305 86 L HA 0.627 4.968 4.340 0.000 0.000 0.284 86 L C 1.688 178.567 176.870 0.015 0.000 1.013 86 L CA -0.415 54.451 54.840 0.043 0.000 0.819 86 L CB 1.284 43.370 42.059 0.045 0.000 1.227 86 L HN 0.200 nan 8.230 nan 0.000 0.417 87 E N 2.040 122.247 120.200 0.011 0.000 2.204 87 E HA 0.101 4.451 4.350 0.000 0.000 0.194 87 E C 0.819 177.419 176.600 -0.000 0.000 0.989 87 E CA 1.675 58.077 56.400 0.003 0.000 0.824 87 E CB -0.178 29.525 29.700 0.004 0.000 0.756 87 E HN 0.722 nan 8.360 nan 0.000 0.477 88 Q N -0.245 119.556 119.800 0.002 0.000 2.456 88 Q HA 0.608 4.948 4.340 0.000 0.000 0.283 88 Q C -2.855 173.145 176.000 0.001 0.000 1.084 88 Q CA -1.631 54.172 55.803 -0.000 0.000 0.801 88 Q CB 0.779 29.518 28.738 0.001 0.000 1.434 88 Q HN 0.206 nan 8.270 nan 0.000 0.419 89 P HA 0.204 nan 4.420 nan 0.000 0.266 89 P C -0.806 176.493 177.300 -0.001 0.000 1.193 89 P CA -0.147 62.951 63.100 -0.004 0.000 0.770 89 P CB 0.499 32.196 31.700 -0.006 0.000 0.836 90 R N 2.795 123.292 120.500 -0.005 0.000 2.393 90 R HA 0.532 4.872 4.340 0.000 0.000 0.310 90 R C -0.809 175.492 176.300 0.002 0.000 0.968 90 R CA -0.651 55.447 56.100 -0.002 0.000 0.867 90 R CB 0.477 30.772 30.300 -0.009 0.000 1.124 90 R HN 0.468 nan 8.270 nan 0.000 0.450 91 I N 4.831 125.408 120.570 0.012 0.000 2.382 91 I HA 0.244 4.414 4.170 0.000 0.000 0.286 91 I C -0.644 175.495 176.117 0.036 0.000 1.002 91 I CA -0.886 60.428 61.300 0.023 0.000 1.135 91 I CB 2.046 40.059 38.000 0.022 0.000 1.288 91 I HN 0.251 nan 8.210 nan 0.000 0.448 92 V N 7.171 127.115 119.914 0.051 0.000 2.370 92 V HA 0.294 4.414 4.120 0.000 0.000 0.283 92 V C 0.220 176.377 176.094 0.105 0.000 1.023 92 V CA -0.922 61.422 62.300 0.074 0.000 0.857 92 V CB 1.369 33.243 31.823 0.085 0.000 0.985 92 V HN 0.609 nan 8.190 nan 0.000 0.443 93 K N 3.482 123.946 120.400 0.106 0.000 2.270 93 K HA 0.139 4.459 4.320 0.000 0.000 0.276 93 K C -0.430 176.297 176.600 0.213 0.000 1.023 93 K CA -0.515 55.858 56.287 0.143 0.000 0.955 93 K CB 1.118 33.676 32.500 0.096 0.000 0.975 93 K HN 0.669 nan 8.250 nan 0.000 0.471 94 W N 4.480 125.831 121.300 0.085 0.000 2.469 94 W HA -0.025 4.635 4.660 -0.000 0.000 0.321 94 W C -0.355 176.230 176.519 0.111 0.000 1.415 94 W CA 0.047 57.449 57.345 0.095 0.000 1.308 94 W CB 0.170 29.686 29.460 0.093 0.000 1.368 94 W HN 0.450 nan 8.180 nan 0.000 0.546 95 D N 5.565 125.768 120.400 -0.328 0.000 2.412 95 D HA 0.179 4.819 4.640 0.000 0.000 0.224 95 D C 1.648 177.450 176.300 -0.831 0.000 1.093 95 D CA 0.101 53.833 54.000 -0.447 0.000 0.850 95 D CB 0.975 41.673 40.800 -0.170 0.000 1.046 95 D HN 0.634 nan 8.370 nan 0.000 0.507 96 R N 3.157 122.944 120.500 -1.188 0.000 2.226 96 R HA -0.162 4.178 4.340 0.000 0.000 0.246 96 R C 1.047 177.133 176.300 -0.356 0.000 1.161 96 R CA 1.720 57.196 56.100 -1.041 0.000 0.997 96 R CB -0.778 29.083 30.300 -0.732 0.000 0.870 96 R HN 0.483 nan 8.270 nan 0.000 0.465 97 D N -1.364 118.878 120.400 -0.262 0.000 2.340 97 D HA 0.185 4.825 4.640 0.000 0.000 0.220 97 D C -0.059 176.207 176.300 -0.058 0.000 1.039 97 D CA 0.218 54.151 54.000 -0.112 0.000 0.866 97 D CB 0.293 41.040 40.800 -0.089 0.000 0.913 97 D HN 0.325 nan 8.370 nan 0.000 0.523 98 L N 0.000 121.186 121.223 -0.062 0.000 2.949 98 L HA 0.000 4.340 4.340 0.000 0.000 0.249 98 L CA 0.000 54.849 54.840 0.015 0.000 0.813 98 L CB 0.000 42.068 42.059 0.014 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502