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 1ysh_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAKKSGENIN NKLQLVMKSG KYTLGYKTVL KTLRSSKGKL IILANNcPPL DATA SEQUENCE RKSEIEYYAM LAKISVHHFH GNNVDLGTAC GKYYRVcCLS ILDPGDSDII DATA SEQUENCE STTT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 2 A N 1.406 124.221 122.820 -0.008 0.000 2.439 2 A HA -0.114 4.206 4.320 0.000 0.000 0.686 2 A C -1.426 176.153 177.584 -0.008 0.000 0.142 2 A CA -0.473 51.559 52.037 -0.008 0.000 0.028 2 A CB -0.357 18.638 19.000 -0.009 0.000 3.973 2 A HN 0.147 nan 8.150 nan 0.000 0.548 3 K N 1.300 121.696 120.400 -0.008 0.000 2.284 3 K HA 0.405 4.725 4.320 0.000 0.000 0.287 3 K C -0.161 176.434 176.600 -0.009 0.000 1.081 3 K CA -0.001 56.282 56.287 -0.008 0.000 0.910 3 K CB 0.419 32.915 32.500 -0.006 0.000 1.088 3 K HN 0.615 nan 8.250 nan 0.000 0.478 4 K N 1.150 121.544 120.400 -0.011 0.000 3.730 4 K HA -0.228 4.093 4.320 0.000 0.000 0.276 4 K C 0.674 177.264 176.600 -0.016 0.000 0.904 4 K CA 0.522 56.801 56.287 -0.013 0.000 0.741 4 K CB -1.570 30.924 32.500 -0.010 0.000 1.542 4 K HN 0.902 nan 8.250 nan 0.000 0.446 5 S N -0.508 115.179 115.700 -0.021 0.000 2.184 5 S HA 0.343 4.813 4.470 0.000 0.000 0.202 5 S C 1.289 175.872 174.600 -0.029 0.000 1.373 5 S CA 0.520 58.706 58.200 -0.023 0.000 1.117 5 S CB 0.368 63.554 63.200 -0.023 0.000 0.715 5 S HN 0.596 nan 8.310 nan 0.000 0.427 6 G N -0.589 108.189 108.800 -0.037 0.000 3.302 6 G HA2 0.334 4.294 3.960 0.000 0.000 0.137 6 G HA3 0.334 4.294 3.960 0.000 0.000 0.137 6 G C -0.722 174.137 174.900 -0.069 0.000 1.353 6 G CA -0.291 44.781 45.100 -0.046 0.000 0.965 6 G HN 0.593 nan 8.290 nan 0.000 0.564 7 E N 1.163 121.336 120.200 -0.045 0.000 4.129 7 E HA 0.146 4.497 4.350 0.000 0.000 0.222 7 E C 0.081 176.676 176.600 -0.009 0.000 1.179 7 E CA -0.219 56.157 56.400 -0.040 0.000 1.334 7 E CB 0.651 30.345 29.700 -0.011 0.000 1.202 7 E HN 0.476 nan 8.360 nan 0.000 0.428 8 N N 0.176 118.866 118.700 -0.017 0.000 2.398 8 N HA -0.051 4.689 4.740 0.000 0.000 0.188 8 N C 1.233 176.752 175.510 0.014 0.000 1.122 8 N CA 0.237 53.285 53.050 -0.003 0.000 0.866 8 N CB 0.210 38.690 38.487 -0.011 0.000 0.970 8 N HN 0.120 nan 8.380 nan 0.000 0.462 9 I N 1.600 122.183 120.570 0.022 0.000 2.090 9 I HA -0.254 3.916 4.170 0.000 0.000 0.236 9 I C 1.915 178.129 176.117 0.161 0.000 1.064 9 I CA 1.234 62.603 61.300 0.114 0.000 1.324 9 I CB -1.488 36.583 38.000 0.118 0.000 1.044 9 I HN 0.370 nan 8.210 nan 0.000 0.399 10 N N 1.151 119.952 118.700 0.167 0.000 2.037 10 N HA -0.234 4.506 4.740 0.000 0.000 0.196 10 N C 1.460 177.010 175.510 0.067 0.000 1.034 10 N CA 1.609 54.747 53.050 0.146 0.000 0.861 10 N CB -0.239 38.319 38.487 0.119 0.000 1.039 10 N HN 0.478 nan 8.380 nan 0.000 0.427 11 N N 0.978 119.702 118.700 0.040 0.000 2.396 11 N HA -0.093 4.647 4.740 0.000 0.000 0.180 11 N C 1.653 177.164 175.510 0.001 0.000 1.028 11 N CA 0.637 53.696 53.050 0.014 0.000 0.893 11 N CB -0.024 38.467 38.487 0.008 0.000 0.967 11 N HN 0.210 nan 8.380 nan 0.000 0.440 12 K N 1.731 122.136 120.400 0.008 0.000 2.025 12 K HA 0.034 4.354 4.320 0.000 0.000 0.207 12 K C 1.868 178.446 176.600 -0.036 0.000 1.049 12 K CA 0.788 57.069 56.287 -0.011 0.000 0.933 12 K CB -0.456 32.042 32.500 -0.003 0.000 0.714 12 K HN 0.098 nan 8.250 nan 0.000 0.438 13 L N 0.278 121.481 121.223 -0.034 0.000 2.418 13 L HA -0.057 4.283 4.340 0.000 0.000 0.218 13 L C 2.080 178.901 176.870 -0.082 0.000 1.125 13 L CA 0.688 55.478 54.840 -0.083 0.000 0.835 13 L CB -0.138 41.862 42.059 -0.099 0.000 0.953 13 L HN 0.275 nan 8.230 nan 0.000 0.454 14 Q N 0.362 120.137 119.800 -0.042 0.000 2.096 14 Q HA -0.230 4.111 4.340 0.000 0.000 0.204 14 Q C 2.005 177.975 176.000 -0.051 0.000 0.982 14 Q CA 2.062 57.843 55.803 -0.036 0.000 0.850 14 Q CB -0.332 28.397 28.738 -0.015 0.000 0.901 14 Q HN 0.567 nan 8.270 nan 0.000 0.422 15 L N -1.075 120.118 121.223 -0.051 0.000 1.994 15 L HA -0.170 4.171 4.340 0.000 0.000 0.208 15 L C 2.297 179.121 176.870 -0.077 0.000 1.071 15 L CA 1.050 55.859 54.840 -0.050 0.000 0.745 15 L CB -0.773 41.262 42.059 -0.041 0.000 0.892 15 L HN 0.090 nan 8.230 nan 0.000 0.431 16 V N 0.042 119.879 119.914 -0.128 0.000 2.363 16 V HA -0.403 3.717 4.120 0.000 0.000 0.254 16 V C 2.544 178.486 176.094 -0.253 0.000 1.074 16 V CA 2.241 64.399 62.300 -0.237 0.000 1.069 16 V CB -0.602 30.998 31.823 -0.371 0.000 0.659 16 V HN 0.451 nan 8.190 nan 0.000 0.455 17 M N -1.177 118.322 119.600 -0.169 0.000 2.202 17 M HA -0.234 4.246 4.480 0.000 0.000 0.262 17 M C 2.087 178.383 176.300 -0.006 0.000 1.063 17 M CA 1.880 57.130 55.300 -0.084 0.000 1.097 17 M CB -0.256 32.311 32.600 -0.056 0.000 1.382 17 M HN 0.206 nan 8.290 nan 0.000 0.413 18 K N -0.888 119.504 120.400 -0.013 0.000 2.365 18 K HA 0.087 4.407 4.320 0.000 0.000 0.195 18 K C 2.071 178.689 176.600 0.031 0.000 1.079 18 K CA 0.729 57.024 56.287 0.014 0.000 0.979 18 K CB 0.191 32.690 32.500 -0.002 0.000 0.929 18 K HN 0.279 nan 8.250 nan 0.000 0.523 19 S N -0.841 114.870 115.700 0.018 0.000 2.326 19 S HA 0.242 4.712 4.470 0.000 0.000 0.211 19 S C 1.473 176.131 174.600 0.095 0.000 1.031 19 S CA 0.992 59.212 58.200 0.034 0.000 0.985 19 S CB -0.368 62.836 63.200 0.006 0.000 0.961 19 S HN 0.319 nan 8.310 nan 0.000 0.436 20 G N 1.639 110.560 108.800 0.201 0.000 1.812 20 G HA2 0.073 4.033 3.960 0.000 0.000 0.053 20 G HA3 0.073 4.033 3.960 0.000 0.000 0.053 20 G C -1.078 174.171 174.900 0.583 0.000 0.844 20 G CA -0.334 45.081 45.100 0.524 0.000 1.151 20 G HN 0.483 nan 8.290 nan 0.000 0.362 21 K N 0.714 121.178 120.400 0.107 0.000 2.102 21 K HA 0.691 5.012 4.320 0.000 0.000 0.244 21 K C -0.436 176.282 176.600 0.196 0.000 1.021 21 K CA 0.089 56.416 56.287 0.066 0.000 0.913 21 K CB 0.952 33.446 32.500 -0.010 0.000 1.062 21 K HN 1.085 nan 8.250 nan 0.000 0.485 22 Y N -3.917 116.388 120.300 0.008 0.000 2.765 22 Y HA 0.388 4.938 4.550 0.000 0.000 0.350 22 Y C -1.050 174.856 175.900 0.009 0.000 1.196 22 Y CA -1.101 57.006 58.100 0.011 0.000 1.119 22 Y CB 1.154 39.619 38.460 0.009 0.000 1.368 22 Y HN 0.472 nan 8.280 nan 0.000 0.463 23 T N 3.827 118.477 114.554 0.159 0.000 2.933 23 T HA 0.688 5.038 4.350 0.000 0.000 0.305 23 T C -1.520 173.261 174.700 0.136 0.000 1.092 23 T CA -0.775 61.366 62.100 0.068 0.000 1.008 23 T CB 0.968 69.841 68.868 0.009 0.000 1.102 23 T HN 1.099 nan 8.240 nan 0.000 0.469 24 L N 1.550 122.837 121.223 0.106 0.000 2.298 24 L HA 1.045 5.385 4.340 0.000 0.000 0.268 24 L C 0.403 177.302 176.870 0.050 0.000 1.010 24 L CA -0.493 54.394 54.840 0.078 0.000 0.812 24 L CB 0.122 42.232 42.059 0.084 0.000 1.331 24 L HN 1.159 nan 8.230 nan 0.000 0.450 25 G N -0.491 108.330 108.800 0.036 0.000 2.719 25 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 25 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 25 G C -0.376 174.595 174.900 0.119 0.000 1.201 25 G CA 0.172 45.308 45.100 0.060 0.000 0.768 25 G HN 1.036 nan 8.290 nan 0.000 0.629 26 Y N 2.088 122.372 120.300 -0.026 0.000 2.060 26 Y HA -0.088 4.462 4.550 0.000 0.000 0.276 26 Y C 2.784 178.670 175.900 -0.024 0.000 1.127 26 Y CA 2.626 60.715 58.100 -0.019 0.000 1.104 26 Y CB -0.349 38.102 38.460 -0.015 0.000 0.983 26 Y HN 0.611 nan 8.280 nan 0.000 0.483 27 K N -0.215 120.090 120.400 -0.157 0.000 2.034 27 K HA -0.216 4.104 4.320 0.000 0.000 0.214 27 K C 2.052 178.555 176.600 -0.161 0.000 1.051 27 K CA 2.504 58.626 56.287 -0.274 0.000 0.931 27 K CB -1.450 30.944 32.500 -0.177 0.000 0.715 27 K HN 0.628 nan 8.250 nan 0.000 0.446 28 T N -0.312 114.201 114.554 -0.068 0.000 2.803 28 T HA -0.118 4.232 4.350 0.000 0.000 0.269 28 T C 2.081 176.767 174.700 -0.024 0.000 1.052 28 T CA 1.481 63.555 62.100 -0.042 0.000 1.136 28 T CB -0.664 68.195 68.868 -0.015 0.000 0.864 28 T HN 0.041 nan 8.240 nan 0.000 0.467 29 V N 1.006 120.926 119.914 0.010 0.000 2.323 29 V HA 0.088 4.208 4.120 0.000 0.000 0.244 29 V C 2.486 178.589 176.094 0.015 0.000 1.041 29 V CA 1.595 63.925 62.300 0.051 0.000 1.025 29 V CB -0.551 31.347 31.823 0.126 0.000 0.656 29 V HN 0.615 nan 8.190 nan 0.000 0.451 30 L N 0.003 121.189 121.223 -0.062 0.000 2.127 30 L HA -0.177 4.164 4.340 0.000 0.000 0.211 30 L C 2.666 179.430 176.870 -0.177 0.000 1.089 30 L CA 2.074 56.812 54.840 -0.170 0.000 0.757 30 L CB -0.503 41.304 42.059 -0.420 0.000 0.899 30 L HN 0.315 nan 8.230 nan 0.000 0.434 31 K N -0.501 119.814 120.400 -0.141 0.000 2.001 31 K HA -0.138 4.182 4.320 0.000 0.000 0.208 31 K C 1.905 178.475 176.600 -0.050 0.000 1.048 31 K CA 2.061 58.285 56.287 -0.105 0.000 0.932 31 K CB -0.390 32.056 32.500 -0.089 0.000 0.715 31 K HN 0.301 nan 8.250 nan 0.000 0.437 32 T N 2.633 117.173 114.554 -0.022 0.000 2.737 32 T HA -0.134 4.216 4.350 0.000 0.000 0.269 32 T C 1.990 176.705 174.700 0.026 0.000 1.040 32 T CA 1.370 63.475 62.100 0.008 0.000 1.142 32 T CB -0.136 68.748 68.868 0.027 0.000 0.861 32 T HN 0.148 nan 8.240 nan 0.000 0.456 33 L N 0.250 121.494 121.223 0.034 0.000 1.976 33 L HA -0.078 4.263 4.340 0.000 0.000 0.209 33 L C 2.926 179.838 176.870 0.070 0.000 1.071 33 L CA 1.494 56.378 54.840 0.073 0.000 0.746 33 L CB -0.489 41.639 42.059 0.115 0.000 0.890 33 L HN 0.119 nan 8.230 nan 0.000 0.432 34 R N -0.456 120.066 120.500 0.035 0.000 2.105 34 R HA -0.131 4.209 4.340 0.000 0.000 0.239 34 R C 2.341 178.660 176.300 0.033 0.000 1.135 34 R CA 1.610 57.737 56.100 0.044 0.000 0.967 34 R CB -0.414 29.873 30.300 -0.022 0.000 0.861 34 R HN 0.252 nan 8.270 nan 0.000 0.442 35 S N 0.032 115.740 115.700 0.013 0.000 2.481 35 S HA -0.017 4.453 4.470 0.000 0.000 0.231 35 S C 0.676 175.291 174.600 0.025 0.000 0.996 35 S CA 0.649 58.857 58.200 0.013 0.000 0.942 35 S CB 0.233 63.434 63.200 0.002 0.000 0.768 35 S HN 0.304 nan 8.310 nan 0.000 0.520 36 S N -0.239 115.483 115.700 0.037 0.000 3.482 36 S HA -0.170 4.300 4.470 0.000 0.000 0.294 36 S C 1.007 175.630 174.600 0.038 0.000 1.244 36 S CA 0.984 59.210 58.200 0.043 0.000 0.911 36 S CB -1.287 61.936 63.200 0.039 0.000 1.070 36 S HN 0.572 nan 8.310 nan 0.000 0.614 37 K N 0.817 121.236 120.400 0.033 0.000 2.202 37 K HA 0.154 4.474 4.320 0.000 0.000 0.201 37 K C 1.544 178.168 176.600 0.041 0.000 1.051 37 K CA 0.590 56.895 56.287 0.031 0.000 0.977 37 K CB -0.027 32.485 32.500 0.020 0.000 0.792 37 K HN 0.457 nan 8.250 nan 0.000 0.469 38 G N 1.538 110.368 108.800 0.050 0.000 2.562 38 G HA2 -0.086 3.874 3.960 0.000 0.000 0.233 38 G HA3 -0.086 3.874 3.960 0.000 0.000 0.233 38 G C 0.451 175.393 174.900 0.070 0.000 1.266 38 G CA -0.126 45.013 45.100 0.066 0.000 0.852 38 G HN 0.062 nan 8.290 nan 0.000 0.581 39 K N -0.149 120.299 120.400 0.080 0.000 2.344 39 K HA 0.258 4.579 4.320 0.000 0.000 0.200 39 K C -0.001 176.665 176.600 0.110 0.000 1.132 39 K CA 0.268 56.605 56.287 0.082 0.000 0.935 39 K CB 0.303 32.846 32.500 0.072 0.000 1.089 39 K HN 0.285 nan 8.250 nan 0.000 0.496 40 L N 0.563 121.862 121.223 0.127 0.000 2.465 40 L HA 0.438 4.779 4.340 0.000 0.000 0.257 40 L C -1.315 175.663 176.870 0.180 0.000 0.988 40 L CA -0.535 54.417 54.840 0.187 0.000 0.827 40 L CB 2.083 44.265 42.059 0.206 0.000 1.397 40 L HN -0.125 nan 8.230 nan 0.000 0.410 41 I N 2.998 123.701 120.570 0.222 0.000 2.439 41 I HA 0.399 4.570 4.170 0.000 0.000 0.285 41 I C -0.727 175.534 176.117 0.240 0.000 1.021 41 I CA -0.427 60.993 61.300 0.199 0.000 1.091 41 I CB 1.657 39.757 38.000 0.167 0.000 1.242 41 I HN 0.355 nan 8.210 nan 0.000 0.439 42 I N 7.176 127.902 120.570 0.259 0.000 2.321 42 I HA 0.369 4.540 4.170 0.000 0.000 0.291 42 I C -0.066 176.390 176.117 0.565 0.000 0.998 42 I CA -0.063 61.397 61.300 0.267 0.000 1.227 42 I CB 1.042 39.075 38.000 0.055 0.000 1.368 42 I HN 0.242 nan 8.210 nan 0.000 0.466 43 L N 5.740 127.220 121.223 0.429 0.000 2.329 43 L HA 0.755 5.095 4.340 0.000 0.000 0.279 43 L C 0.313 177.365 176.870 0.303 0.000 1.014 43 L CA -0.943 54.137 54.840 0.400 0.000 0.814 43 L CB 1.699 43.920 42.059 0.270 0.000 1.257 43 L HN 0.670 nan 8.230 nan 0.000 0.424 44 A N 2.190 125.203 122.820 0.321 0.000 2.407 44 A HA 0.102 4.422 4.320 0.000 0.000 0.248 44 A C 1.045 178.702 177.584 0.121 0.000 1.082 44 A CA -0.144 52.052 52.037 0.264 0.000 0.785 44 A CB 0.202 19.299 19.000 0.161 0.000 1.020 44 A HN 0.967 nan 8.150 nan 0.000 0.489 45 N N 1.518 120.258 118.700 0.067 0.000 2.018 45 N HA -0.262 4.478 4.740 0.000 0.000 0.196 45 N C 1.497 177.115 175.510 0.180 0.000 1.043 45 N CA 2.137 55.281 53.050 0.157 0.000 0.856 45 N CB -0.220 38.330 38.487 0.106 0.000 1.042 45 N HN 0.861 nan 8.380 nan 0.000 0.423 46 N N 1.768 120.528 118.700 0.100 0.000 2.058 46 N HA -0.167 4.573 4.740 0.000 0.000 0.191 46 N C 0.959 176.499 175.510 0.050 0.000 1.037 46 N CA 0.893 53.979 53.050 0.061 0.000 0.848 46 N CB -1.671 36.833 38.487 0.028 0.000 1.021 46 N HN 0.362 nan 8.380 nan 0.000 0.422 47 c N 2.395 121.019 118.600 0.039 0.000 0.644 47 c HA -0.129 4.441 4.570 0.000 0.000 0.543 47 c C -1.962 172.122 174.090 -0.011 0.000 1.201 47 c CA -1.205 55.126 56.329 0.003 0.000 2.021 47 c CB -1.392 41.127 42.510 0.015 0.000 3.550 47 c HN 0.496 nan 8.230 nan 0.000 0.552 48 P HA 0.047 nan 4.420 nan 0.000 0.268 48 P C -2.245 175.040 177.300 -0.025 0.000 1.171 48 P CA -0.178 62.903 63.100 -0.032 0.000 0.761 48 P CB -0.150 31.521 31.700 -0.049 0.000 0.786 49 P HA 0.091 nan 4.420 nan 0.000 0.275 49 P C 0.909 178.220 177.300 0.017 0.000 1.228 49 P CA 0.101 63.204 63.100 0.005 0.000 0.786 49 P CB 0.305 32.011 31.700 0.011 0.000 0.927 50 L N -0.404 120.842 121.223 0.038 0.000 5.272 50 L HA -0.274 4.066 4.340 0.000 0.000 0.439 50 L C 1.708 178.626 176.870 0.080 0.000 1.014 50 L CA 1.563 56.451 54.840 0.080 0.000 1.156 50 L CB -1.315 40.792 42.059 0.080 0.000 1.767 50 L HN 0.631 nan 8.230 nan 0.000 0.703 51 R N 0.655 121.157 120.500 0.003 0.000 2.210 51 R HA -0.016 4.324 4.340 0.000 0.000 0.203 51 R C 1.954 178.141 176.300 -0.189 0.000 1.010 51 R CA 1.456 57.492 56.100 -0.106 0.000 1.008 51 R CB 0.231 30.433 30.300 -0.162 0.000 0.923 51 R HN 0.559 nan 8.270 nan 0.000 0.469 52 K N -0.572 119.786 120.400 -0.069 0.000 2.276 52 K HA 0.102 4.422 4.320 0.000 0.000 0.198 52 K C 1.625 178.239 176.600 0.023 0.000 1.052 52 K CA 0.657 56.921 56.287 -0.039 0.000 0.984 52 K CB 0.270 32.762 32.500 -0.012 0.000 0.836 52 K HN -0.044 nan 8.250 nan 0.000 0.490 53 S N 1.555 117.287 115.700 0.053 0.000 2.419 53 S HA -0.095 4.376 4.470 0.000 0.000 0.233 53 S C 1.394 176.147 174.600 0.254 0.000 1.016 53 S CA 0.963 59.200 58.200 0.063 0.000 0.974 53 S CB -0.117 63.182 63.200 0.164 0.000 0.786 53 S HN 0.323 nan 8.310 nan 0.000 0.492 54 E N 1.573 121.982 120.200 0.349 0.000 2.007 54 E HA -0.078 4.272 4.350 0.000 0.000 0.194 54 E C 2.068 178.988 176.600 0.534 0.000 0.999 54 E CA 0.951 57.672 56.400 0.534 0.000 0.811 54 E CB -0.632 29.404 29.700 0.560 0.000 0.762 54 E HN 0.484 nan 8.360 nan 0.000 0.450 55 I N 1.602 122.410 120.570 0.397 0.000 2.300 55 I HA -0.266 3.904 4.170 0.000 0.000 0.252 55 I C 2.592 178.847 176.117 0.229 0.000 1.119 55 I CA 1.157 62.655 61.300 0.331 0.000 1.384 55 I CB -0.264 37.863 38.000 0.212 0.000 1.062 55 I HN 0.121 nan 8.210 nan 0.000 0.426 56 E N 0.804 121.076 120.200 0.119 0.000 2.047 56 E HA -0.202 4.149 4.350 0.000 0.000 0.191 56 E C 2.209 178.768 176.600 -0.069 0.000 0.987 56 E CA 1.663 58.041 56.400 -0.037 0.000 0.799 56 E CB -0.129 29.449 29.700 -0.205 0.000 0.752 56 E HN 0.524 nan 8.360 nan 0.000 0.449 57 Y N -0.488 119.833 120.300 0.035 0.000 2.109 57 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 57 Y C 2.398 178.240 175.900 -0.097 0.000 1.131 57 Y CA 1.765 59.810 58.100 -0.091 0.000 1.121 57 Y CB -0.824 37.489 38.460 -0.246 0.000 0.987 57 Y HN 0.107 nan 8.280 nan 0.000 0.495 58 Y N -0.651 119.788 120.300 0.232 0.000 2.483 58 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 58 Y C 2.344 178.305 175.900 0.102 0.000 1.143 58 Y CA 0.558 58.742 58.100 0.141 0.000 1.289 58 Y CB -0.511 38.023 38.460 0.124 0.000 0.983 58 Y HN 0.150 nan 8.280 nan 0.000 0.556 59 A N -0.489 122.460 122.820 0.216 0.000 1.930 59 A HA -0.104 4.217 4.320 0.000 0.000 0.215 59 A C 2.150 179.786 177.584 0.087 0.000 1.176 59 A CA 1.117 53.237 52.037 0.138 0.000 0.632 59 A CB -0.337 18.728 19.000 0.108 0.000 0.819 59 A HN 0.223 nan 8.150 nan 0.000 0.445 60 M N -0.190 119.446 119.600 0.060 0.000 2.098 60 M HA 0.009 4.489 4.480 0.000 0.000 0.262 60 M C 2.177 178.502 176.300 0.041 0.000 1.072 60 M CA 1.284 56.602 55.300 0.029 0.000 1.133 60 M CB -1.446 31.155 32.600 0.002 0.000 1.344 60 M HN 0.367 nan 8.290 nan 0.000 0.414 61 L N -0.173 121.079 121.223 0.048 0.000 2.079 61 L HA -0.159 4.182 4.340 0.000 0.000 0.210 61 L C 2.292 179.203 176.870 0.068 0.000 1.081 61 L CA 1.163 56.030 54.840 0.045 0.000 0.752 61 L CB -0.798 41.275 42.059 0.025 0.000 0.896 61 L HN 0.275 nan 8.230 nan 0.000 0.433 62 A N -1.177 121.700 122.820 0.095 0.000 2.275 62 A HA 0.052 4.372 4.320 0.000 0.000 0.212 62 A C 0.907 178.532 177.584 0.067 0.000 1.201 62 A CA -0.134 51.957 52.037 0.089 0.000 0.843 62 A CB -0.061 19.007 19.000 0.113 0.000 0.873 62 A HN 0.281 nan 8.150 nan 0.000 0.492 63 K N -0.476 119.958 120.400 0.056 0.000 3.077 63 K HA -0.137 4.183 4.320 0.000 0.000 0.264 63 K C -0.526 176.102 176.600 0.048 0.000 1.008 63 K CA 0.674 56.987 56.287 0.042 0.000 0.740 63 K CB -1.605 30.916 32.500 0.035 0.000 1.273 63 K HN 0.431 nan 8.250 nan 0.000 0.477 64 I N 0.932 121.537 120.570 0.059 0.000 2.392 64 I HA 0.140 4.310 4.170 0.000 0.000 0.295 64 I C 1.006 177.155 176.117 0.053 0.000 0.985 64 I CA -0.674 60.667 61.300 0.068 0.000 1.221 64 I CB 1.480 39.534 38.000 0.090 0.000 1.366 64 I HN 0.273 nan 8.210 nan 0.000 0.467 65 S N 5.445 121.177 115.700 0.054 0.000 2.533 65 S HA 0.314 4.785 4.470 0.000 0.000 0.282 65 S C -0.248 174.352 174.600 0.001 0.000 1.304 65 S CA -0.589 57.608 58.200 -0.004 0.000 1.063 65 S CB 1.444 64.654 63.200 0.016 0.000 0.881 65 S HN 0.464 nan 8.310 nan 0.000 0.493 66 V N 4.466 124.326 119.914 -0.089 0.000 2.334 66 V HA 0.391 4.511 4.120 0.000 0.000 0.281 66 V C -1.300 174.726 176.094 -0.113 0.000 1.016 66 V CA -0.649 61.642 62.300 -0.015 0.000 0.832 66 V CB 0.535 32.371 31.823 0.021 0.000 0.999 66 V HN 1.025 nan 8.190 nan 0.000 0.439 67 H N 5.179 124.304 119.070 0.091 0.000 2.641 67 H HA 0.376 4.932 4.556 0.000 0.000 0.295 67 H C -0.144 175.255 175.328 0.119 0.000 1.070 67 H CA -0.264 55.836 56.048 0.087 0.000 1.257 67 H CB 0.364 30.160 29.762 0.058 0.000 1.393 67 H HN 0.849 nan 8.280 nan 0.000 0.464 68 H N 3.179 122.316 119.070 0.111 0.000 2.899 68 H HA 0.008 4.564 4.556 0.000 0.000 0.303 68 H C 0.150 175.547 175.328 0.115 0.000 1.042 68 H CA -0.148 55.962 56.048 0.105 0.000 1.479 68 H CB 0.127 29.918 29.762 0.048 0.000 1.493 68 H HN 0.566 nan 8.280 nan 0.000 0.534 69 F N 4.646 124.297 119.950 -0.497 0.000 2.078 69 F HA 0.018 4.545 4.527 0.000 0.000 0.282 69 F C 1.033 176.561 175.800 -0.453 0.000 1.246 69 F CA 0.650 58.387 58.000 -0.438 0.000 1.116 69 F CB -0.535 38.153 39.000 -0.521 0.000 0.995 69 F HN 0.631 nan 8.300 nan 0.000 0.499 70 H N -0.179 119.326 119.070 0.724 0.000 3.123 70 H HA 0.275 4.831 4.556 0.000 0.000 0.365 70 H C 0.290 175.793 175.328 0.291 0.000 1.278 70 H CA 1.186 57.361 56.048 0.212 0.000 1.380 70 H CB -0.755 28.932 29.762 -0.125 0.000 1.304 70 H HN 0.551 nan 8.280 nan 0.000 0.595 71 G N -0.048 108.833 108.800 0.135 0.000 2.623 71 G HA2 0.431 4.391 3.960 0.000 0.000 0.290 71 G HA3 0.431 4.391 3.960 0.000 0.000 0.290 71 G C -1.022 173.857 174.900 -0.036 0.000 1.437 71 G CA -0.557 44.545 45.100 0.003 0.000 0.798 71 G HN 0.635 nan 8.290 nan 0.000 0.488 72 N N -1.258 117.432 118.700 -0.016 0.000 3.189 72 N HA 0.093 4.834 4.740 0.000 0.000 0.363 72 N C -1.523 174.206 175.510 0.366 0.000 1.289 72 N CA -0.712 52.330 53.050 -0.014 0.000 0.849 72 N CB 0.067 38.468 38.487 -0.142 0.000 2.066 72 N HN 0.511 nan 8.380 nan 0.000 0.377 73 N N -0.036 119.386 118.700 1.202 0.000 2.402 73 N HA 0.372 5.112 4.740 0.000 0.000 0.294 73 N C -0.644 174.884 175.510 0.031 0.000 1.203 73 N CA -0.427 52.993 53.050 0.616 0.000 0.838 73 N CB 1.556 40.011 38.487 -0.052 0.000 1.306 73 N HN 0.237 nan 8.380 nan 0.000 0.510 74 V N 2.614 122.450 119.914 -0.131 0.000 2.456 74 V HA -0.085 4.035 4.120 0.000 0.000 0.247 74 V C 0.892 176.742 176.094 -0.407 0.000 1.056 74 V CA 0.369 62.578 62.300 -0.152 0.000 1.203 74 V CB -0.932 30.829 31.823 -0.104 0.000 1.185 74 V HN 0.495 nan 8.190 nan 0.000 0.477 75 D N 3.169 123.366 120.400 -0.338 0.000 2.170 75 D HA -0.227 4.414 4.640 0.000 0.000 0.193 75 D C 1.954 178.106 176.300 -0.246 0.000 1.004 75 D CA 1.528 55.291 54.000 -0.395 0.000 0.860 75 D CB 0.076 41.023 40.800 0.244 0.000 0.931 75 D HN 0.537 nan 8.370 nan 0.000 0.448 76 L N 0.271 121.419 121.223 -0.124 0.000 2.017 76 L HA -0.083 4.258 4.340 0.000 0.000 0.208 76 L C 2.661 179.470 176.870 -0.103 0.000 1.073 76 L CA 1.583 56.378 54.840 -0.075 0.000 0.745 76 L CB -0.842 41.191 42.059 -0.043 0.000 0.894 76 L HN 0.101 nan 8.230 nan 0.000 0.432 77 G N -0.925 107.793 108.800 -0.138 0.000 2.404 77 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 77 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 77 G C 1.586 176.400 174.900 -0.143 0.000 1.189 77 G CA 1.084 46.111 45.100 -0.122 0.000 0.789 77 G HN 0.256 nan 8.290 nan 0.000 0.533 78 T N 1.615 116.021 114.554 -0.248 0.000 2.904 78 T HA 0.196 4.547 4.350 0.000 0.000 0.267 78 T C 2.698 177.315 174.700 -0.138 0.000 1.059 78 T CA 1.067 63.034 62.100 -0.221 0.000 1.137 78 T CB -0.259 68.398 68.868 -0.353 0.000 0.879 78 T HN 0.384 nan 8.240 nan 0.000 0.467 79 A N 1.578 124.289 122.820 -0.182 0.000 1.862 79 A HA -0.176 4.144 4.320 0.000 0.000 0.214 79 A C 2.417 180.002 177.584 0.002 0.000 1.228 79 A CA 1.622 53.650 52.037 -0.015 0.000 0.665 79 A CB -1.566 17.435 19.000 0.002 0.000 0.845 79 A HN 0.581 nan 8.150 nan 0.000 0.459 80 C N -1.884 117.412 119.300 -0.006 0.000 3.174 80 C HA -0.189 4.271 4.460 0.000 0.000 0.233 80 C C 2.333 177.324 174.990 0.002 0.000 1.116 80 C CA 1.287 60.302 59.018 -0.006 0.000 1.726 80 C CB -1.636 26.091 27.740 -0.022 0.000 1.173 80 C HN 0.949 nan 8.230 nan 0.000 0.310 81 G N 1.084 109.878 108.800 -0.009 0.000 3.518 81 G HA2 0.421 4.382 3.960 0.000 0.000 0.273 81 G HA3 0.421 4.382 3.960 0.000 0.000 0.273 81 G C -0.086 174.818 174.900 0.008 0.000 1.199 81 G CA 0.116 45.219 45.100 0.006 0.000 0.899 81 G HN 0.744 nan 8.290 nan 0.000 0.533 82 K N -0.134 120.259 120.400 -0.012 0.000 2.546 82 K HA 0.293 4.613 4.320 0.000 0.000 0.264 82 K C -1.542 175.005 176.600 -0.089 0.000 0.937 82 K CA -0.861 55.396 56.287 -0.050 0.000 0.833 82 K CB 1.955 34.375 32.500 -0.133 0.000 1.378 82 K HN 0.083 nan 8.250 nan 0.000 0.432 83 Y N 1.293 121.645 120.300 0.087 0.000 2.359 83 Y HA 0.137 4.688 4.550 0.000 0.000 0.330 83 Y C 0.111 176.209 175.900 0.331 0.000 1.143 83 Y CA 0.077 58.255 58.100 0.130 0.000 1.318 83 Y CB 0.300 38.830 38.460 0.117 0.000 1.234 83 Y HN 0.321 nan 8.280 nan 0.000 0.522 84 Y N 1.324 121.697 120.300 0.122 0.000 2.488 84 Y HA 0.482 5.032 4.550 0.000 0.000 0.325 84 Y C 0.161 176.139 175.900 0.130 0.000 1.204 84 Y CA -2.288 55.889 58.100 0.127 0.000 1.229 84 Y CB 0.865 39.363 38.460 0.063 0.000 1.274 84 Y HN 0.549 nan 8.280 nan 0.000 0.493 85 R N 0.546 121.181 120.500 0.225 0.000 2.615 85 R HA 0.615 4.955 4.340 0.000 0.000 0.270 85 R C -1.148 175.164 176.300 0.020 0.000 1.081 85 R CA -0.740 55.387 56.100 0.046 0.000 1.154 85 R CB -0.027 30.240 30.300 -0.054 0.000 1.063 85 R HN 0.413 nan 8.270 nan 0.000 0.519 86 V N -1.708 118.168 119.914 -0.063 0.000 2.668 86 V HA 0.330 4.450 4.120 0.000 0.000 0.304 86 V C 0.039 175.971 176.094 -0.271 0.000 1.071 86 V CA -0.996 61.218 62.300 -0.143 0.000 0.894 86 V CB 1.218 32.941 31.823 -0.168 0.000 1.008 86 V HN 1.031 nan 8.190 nan 0.000 0.425 87 c N 4.202 122.659 118.600 -0.239 0.000 2.673 87 c HA 0.592 5.162 4.570 0.000 0.000 0.264 87 c C 0.930 174.810 174.090 -0.349 0.000 1.304 87 c CA 0.673 56.862 56.329 -0.234 0.000 1.727 87 c CB -2.044 40.379 42.510 -0.144 0.000 1.932 87 c HN 1.272 nan 8.230 nan 0.000 0.563 88 C N -0.639 118.381 119.300 -0.467 0.000 3.302 88 C HA 0.673 5.134 4.460 0.000 0.000 0.347 88 C C -1.229 173.600 174.990 -0.269 0.000 1.218 88 C CA -1.123 57.680 59.018 -0.360 0.000 1.234 88 C CB 0.350 28.061 27.740 -0.048 0.000 1.551 88 C HN 0.441 nan 8.230 nan 0.000 0.501 89 L N 2.332 123.538 121.223 -0.029 0.000 2.434 89 L HA 0.844 5.184 4.340 0.000 0.000 0.260 89 L C -0.320 176.629 176.870 0.131 0.000 0.983 89 L CA -0.041 54.840 54.840 0.070 0.000 0.820 89 L CB 2.419 44.545 42.059 0.112 0.000 1.361 89 L HN 1.152 nan 8.230 nan 0.000 0.410 90 S N 4.209 119.987 115.700 0.130 0.000 2.596 90 S HA 0.504 4.974 4.470 0.000 0.000 0.318 90 S C -0.401 174.281 174.600 0.138 0.000 1.097 90 S CA -0.837 57.439 58.200 0.127 0.000 1.080 90 S CB 1.139 64.401 63.200 0.103 0.000 0.991 90 S HN 0.424 nan 8.310 nan 0.000 0.471 91 I N 5.127 125.769 120.570 0.120 0.000 2.352 91 I HA 0.062 4.232 4.170 0.000 0.000 0.303 91 I C 0.964 177.140 176.117 0.098 0.000 1.194 91 I CA -0.169 61.197 61.300 0.110 0.000 1.518 91 I CB -0.966 37.077 38.000 0.072 0.000 1.489 91 I HN 0.759 nan 8.210 nan 0.000 0.702 92 L N 1.029 122.314 121.223 0.104 0.000 2.416 92 L HA 0.366 4.707 4.340 0.000 0.000 0.216 92 L C 0.208 177.126 176.870 0.080 0.000 1.098 92 L CA 0.671 55.555 54.840 0.073 0.000 0.840 92 L CB -0.207 41.880 42.059 0.047 0.000 0.981 92 L HN 0.170 nan 8.230 nan 0.000 0.462 93 D N 0.956 121.434 120.400 0.129 0.000 2.620 93 D HA 0.421 5.061 4.640 0.000 0.000 0.252 93 D C -2.770 173.620 176.300 0.150 0.000 1.207 93 D CA -1.544 52.547 54.000 0.153 0.000 0.884 93 D CB 2.660 43.591 40.800 0.218 0.000 1.262 93 D HN -0.092 nan 8.370 nan 0.000 0.552 94 P HA 0.411 nan 4.420 nan 0.000 0.299 94 P C 0.048 177.373 177.300 0.041 0.000 1.323 94 P CA -0.449 62.673 63.100 0.036 0.000 0.896 94 P CB 2.426 34.124 31.700 -0.003 0.000 1.081 95 G N 1.387 110.206 108.800 0.031 0.000 2.754 95 G HA2 0.046 4.006 3.960 0.000 0.000 0.210 95 G HA3 0.046 4.006 3.960 0.000 0.000 0.210 95 G C 0.328 175.236 174.900 0.013 0.000 2.092 95 G CA -0.106 45.013 45.100 0.031 0.000 0.766 95 G HN 0.407 nan 8.290 nan 0.000 0.745 96 D N 1.271 121.676 120.400 0.008 0.000 2.390 96 D HA 0.032 4.673 4.640 0.000 0.000 0.235 96 D C 1.599 177.895 176.300 -0.007 0.000 1.040 96 D CA 0.764 54.765 54.000 0.001 0.000 0.923 96 D CB 0.097 40.898 40.800 0.001 0.000 0.886 96 D HN 0.272 nan 8.370 nan 0.000 0.532 97 S N 0.684 116.377 115.700 -0.013 0.000 2.623 97 S HA 0.343 4.814 4.470 0.000 0.000 0.287 97 S C 0.529 175.118 174.600 -0.019 0.000 1.123 97 S CA -0.534 57.653 58.200 -0.022 0.000 1.016 97 S CB 1.843 65.019 63.200 -0.040 0.000 1.233 97 S HN 0.118 nan 8.310 nan 0.000 0.512 98 D N -1.720 118.664 120.400 -0.027 0.000 2.557 98 D HA 0.014 4.654 4.640 0.000 0.000 0.317 98 D C 1.022 177.297 176.300 -0.042 0.000 1.403 98 D CA -0.266 53.719 54.000 -0.025 0.000 0.886 98 D CB -0.943 39.848 40.800 -0.015 0.000 1.363 98 D HN 0.461 nan 8.370 nan 0.000 0.458 99 I N 1.952 122.484 120.570 -0.063 0.000 2.479 99 I HA -0.279 3.892 4.170 0.000 0.000 0.258 99 I C 2.326 178.346 176.117 -0.163 0.000 1.165 99 I CA 1.303 62.541 61.300 -0.104 0.000 1.422 99 I CB -0.063 37.867 38.000 -0.118 0.000 1.087 99 I HN 0.185 nan 8.210 nan 0.000 0.441 100 I N -1.647 118.855 120.570 -0.113 0.000 2.179 100 I HA -0.169 4.001 4.170 0.000 0.000 0.242 100 I C 1.804 177.900 176.117 -0.035 0.000 1.088 100 I CA 0.603 61.847 61.300 -0.094 0.000 1.357 100 I CB -1.035 36.952 38.000 -0.022 0.000 1.051 100 I HN 0.040 nan 8.210 nan 0.000 0.409 101 S N 1.162 116.855 115.700 -0.012 0.000 2.687 101 S HA -0.052 4.418 4.470 0.000 0.000 0.248 101 S C 0.746 175.370 174.600 0.039 0.000 1.390 101 S CA 0.306 58.518 58.200 0.019 0.000 0.963 101 S CB -0.134 63.071 63.200 0.009 0.000 0.957 101 S HN 0.487 nan 8.310 nan 0.000 0.584 102 T N 2.760 117.342 114.554 0.047 0.000 2.572 102 T HA 0.012 4.362 4.350 0.000 0.000 0.207 102 T C -0.242 174.495 174.700 0.061 0.000 1.019 102 T CA 0.779 62.914 62.100 0.059 0.000 3.827 102 T CB -1.342 67.548 68.868 0.036 0.000 0.640 102 T HN 0.521 nan 8.240 nan 0.000 0.228 103 T N 1.934 116.545 114.554 0.094 0.000 3.355 103 T HA 0.355 4.705 4.350 0.000 0.000 0.324 103 T C 0.028 174.936 174.700 0.345 0.000 0.932 103 T CA -0.692 61.472 62.100 0.106 0.000 1.032 103 T CB 1.616 70.489 68.868 0.009 0.000 1.027 103 T HN 0.247 nan 8.240 nan 0.000 0.456 104 T N 0.000 114.985 114.554 0.718 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.493 62.100 0.654 0.000 1.349 104 T CB 0.000 68.509 68.868 -0.598 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658