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 3ko0_1_G DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKXXX DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 C N 1.629 120.935 119.300 0.010 0.000 2.246 3 C HA 0.537 4.997 4.460 0.001 0.000 0.329 3 C C -1.323 173.675 174.990 0.013 0.000 1.221 3 C CA -0.601 58.423 59.018 0.010 0.000 1.697 3 C CB 0.189 27.934 27.740 0.008 0.000 2.312 3 C HN 0.587 nan 8.230 nan 0.000 0.509 4 P HA -0.143 nan 4.420 nan 0.000 0.216 4 P C 1.733 179.043 177.300 0.018 0.000 1.150 4 P CA 0.818 63.928 63.100 0.017 0.000 0.837 4 P CB 0.119 31.828 31.700 0.015 0.000 0.786 5 L N 0.238 121.468 121.223 0.012 0.000 2.027 5 L HA -0.143 4.198 4.340 0.001 0.000 0.206 5 L C 2.089 178.970 176.870 0.019 0.000 1.074 5 L CA 1.930 56.776 54.840 0.011 0.000 0.745 5 L CB -1.276 40.784 42.059 0.002 0.000 0.898 5 L HN -0.063 nan 8.230 nan 0.000 0.433 6 E N -0.617 119.594 120.200 0.018 0.000 2.051 6 E HA -0.293 4.058 4.350 0.001 0.000 0.192 6 E C 2.160 178.779 176.600 0.032 0.000 0.991 6 E CA 1.289 57.703 56.400 0.023 0.000 0.799 6 E CB -0.127 29.584 29.700 0.017 0.000 0.748 6 E HN 0.283 nan 8.360 nan 0.000 0.449 7 K N 0.843 121.261 120.400 0.030 0.000 2.089 7 K HA -0.234 4.086 4.320 0.001 0.000 0.210 7 K C 1.911 178.540 176.600 0.049 0.000 1.048 7 K CA 1.565 57.874 56.287 0.037 0.000 0.926 7 K CB -0.326 32.194 32.500 0.032 0.000 0.714 7 K HN 0.161 nan 8.250 nan 0.000 0.448 8 A N 0.232 123.079 122.820 0.045 0.000 1.898 8 A HA -0.114 4.206 4.320 0.001 0.000 0.216 8 A C 2.152 179.777 177.584 0.069 0.000 1.181 8 A CA 1.412 53.480 52.037 0.052 0.000 0.620 8 A CB -0.613 18.409 19.000 0.036 0.000 0.819 8 A HN 0.275 nan 8.150 nan 0.000 0.442 9 L N -0.479 120.782 121.223 0.063 0.000 2.046 9 L HA -0.214 4.127 4.340 0.001 0.000 0.208 9 L C 2.463 179.400 176.870 0.112 0.000 1.077 9 L CA 1.760 56.650 54.840 0.085 0.000 0.747 9 L CB -0.589 41.509 42.059 0.066 0.000 0.896 9 L HN 0.447 nan 8.230 nan 0.000 0.432 10 D N -0.156 120.297 120.400 0.088 0.000 2.123 10 D HA -0.165 4.476 4.640 0.001 0.000 0.196 10 D C 2.099 178.472 176.300 0.121 0.000 0.992 10 D CA 1.208 55.262 54.000 0.089 0.000 0.833 10 D CB 0.085 40.921 40.800 0.061 0.000 0.954 10 D HN 0.035 nan 8.370 nan 0.000 0.455 11 V N 0.569 120.555 119.914 0.121 0.000 2.307 11 V HA -0.221 3.900 4.120 0.001 0.000 0.245 11 V C 2.622 178.841 176.094 0.209 0.000 1.045 11 V CA 1.882 64.267 62.300 0.142 0.000 1.024 11 V CB -0.581 31.312 31.823 0.116 0.000 0.651 11 V HN 0.333 nan 8.190 nan 0.000 0.449 12 M N -0.143 119.586 119.600 0.215 0.000 2.080 12 M HA -0.186 4.294 4.480 0.001 0.000 0.260 12 M C 2.004 178.587 176.300 0.470 0.000 1.068 12 M CA 2.233 57.714 55.300 0.302 0.000 1.109 12 M CB -0.150 32.575 32.600 0.208 0.000 1.342 12 M HN 0.207 nan 8.290 nan 0.000 0.405 13 V N -0.476 119.682 119.914 0.406 0.000 2.379 13 V HA -0.172 3.948 4.120 0.001 0.000 0.245 13 V C 2.310 178.668 176.094 0.440 0.000 1.044 13 V CA 1.932 64.522 62.300 0.483 0.000 1.036 13 V CB -0.863 31.124 31.823 0.272 0.000 0.664 13 V HN 0.513 nan 8.190 nan 0.000 0.453 14 S N 0.122 115.997 115.700 0.292 0.000 2.383 14 S HA -0.213 4.257 4.470 0.001 0.000 0.229 14 S C 2.094 176.839 174.600 0.242 0.000 1.030 14 S CA 2.019 60.357 58.200 0.230 0.000 1.002 14 S CB -0.452 62.830 63.200 0.136 0.000 0.829 14 S HN 0.681 nan 8.310 nan 0.000 0.467 15 T N 1.643 116.361 114.554 0.273 0.000 2.788 15 T HA -0.050 4.301 4.350 0.001 0.000 0.268 15 T C 1.392 176.246 174.700 0.256 0.000 1.044 15 T CA 1.075 63.339 62.100 0.273 0.000 1.139 15 T CB -0.419 68.656 68.868 0.346 0.000 0.867 15 T HN 0.428 nan 8.240 nan 0.000 0.454 16 F N 1.877 121.828 119.950 0.001 0.000 2.069 16 F HA -0.214 4.314 4.527 0.001 0.000 0.298 16 F C 2.454 178.145 175.800 -0.180 0.000 1.113 16 F CA 1.603 59.415 58.000 -0.313 0.000 1.214 16 F CB -0.321 38.349 39.000 -0.550 0.000 0.978 16 F HN 0.302 nan 8.300 nan 0.000 0.474 17 H N -0.298 118.849 119.070 0.128 0.000 2.529 17 H HA -0.059 4.498 4.556 0.001 0.000 0.277 17 H C 2.163 177.428 175.328 -0.106 0.000 0.999 17 H CA 1.075 57.137 56.048 0.023 0.000 1.256 17 H CB -0.205 29.634 29.762 0.129 0.000 1.402 17 H HN 0.357 nan 8.280 nan 0.000 0.566 18 K N 0.630 120.995 120.400 -0.058 0.000 2.097 18 K HA -0.166 4.155 4.320 0.001 0.000 0.206 18 K C 1.100 177.379 176.600 -0.535 0.000 1.049 18 K CA 1.420 57.519 56.287 -0.314 0.000 0.933 18 K CB 0.133 32.372 32.500 -0.435 0.000 0.717 18 K HN 0.194 nan 8.250 nan 0.000 0.442 19 Y N -0.633 119.571 120.300 -0.161 0.000 2.500 19 Y HA 0.027 4.577 4.550 0.001 0.000 0.284 19 Y C 2.577 178.301 175.900 -0.293 0.000 1.118 19 Y CA 0.692 58.668 58.100 -0.207 0.000 1.241 19 Y CB 0.003 38.344 38.460 -0.199 0.000 1.171 19 Y HN 0.149 nan 8.280 nan 0.000 0.540 20 S N -0.555 114.938 115.700 -0.344 0.000 2.453 20 S HA -0.044 4.427 4.470 0.001 0.000 0.231 20 S C 2.064 176.514 174.600 -0.249 0.000 1.005 20 S CA 1.028 58.972 58.200 -0.428 0.000 0.949 20 S CB -0.761 61.946 63.200 -0.822 0.000 0.774 20 S HN 0.384 nan 8.310 nan 0.000 0.510 21 G N 0.793 109.483 108.800 -0.184 0.000 2.920 21 G HA2 0.120 4.080 3.960 0.001 0.000 0.208 21 G HA3 0.120 4.080 3.960 0.001 0.000 0.208 21 G C 1.368 176.184 174.900 -0.140 0.000 1.159 21 G CA -0.120 44.883 45.100 -0.162 0.000 0.784 21 G HN 0.517 nan 8.290 nan 0.000 0.535 22 K N 0.163 120.490 120.400 -0.123 0.000 2.103 22 K HA 0.028 4.349 4.320 0.001 0.000 0.204 22 K C 0.488 177.038 176.600 -0.084 0.000 1.052 22 K CA 0.966 57.198 56.287 -0.092 0.000 0.945 22 K CB 0.090 32.552 32.500 -0.064 0.000 0.722 22 K HN 0.591 nan 8.250 nan 0.000 0.443 23 E N -1.102 119.043 120.200 -0.092 0.000 2.366 23 E HA 0.452 4.802 4.350 0.001 0.000 0.278 23 E C 0.001 176.547 176.600 -0.089 0.000 0.923 23 E CA -0.720 55.632 56.400 -0.079 0.000 0.761 23 E CB 1.885 31.548 29.700 -0.061 0.000 1.231 23 E HN 0.106 nan 8.360 nan 0.000 0.443 24 G N 2.571 111.324 108.800 -0.078 0.000 2.550 24 G HA2 -0.321 3.639 3.960 0.001 0.000 0.277 24 G HA3 -0.321 3.639 3.960 0.001 0.000 0.277 24 G C -0.344 174.497 174.900 -0.097 0.000 1.190 24 G CA 0.361 45.419 45.100 -0.071 0.000 0.971 24 G HN 0.818 nan 8.290 nan 0.000 0.559 25 D N 1.095 121.447 120.400 -0.080 0.000 2.450 25 D HA 0.211 4.851 4.640 0.001 0.000 0.247 25 D C 1.493 177.681 176.300 -0.187 0.000 1.162 25 D CA 0.208 54.151 54.000 -0.095 0.000 0.879 25 D CB 0.863 41.658 40.800 -0.008 0.000 1.163 25 D HN 0.474 nan 8.370 nan 0.000 0.472 26 K N 2.566 122.724 120.400 -0.403 0.000 2.366 26 K HA -0.018 4.302 4.320 0.001 0.000 0.198 26 K C 0.618 176.918 176.600 -0.501 0.000 1.044 26 K CA 0.586 56.530 56.287 -0.572 0.000 0.973 26 K CB 0.245 32.206 32.500 -0.898 0.000 0.767 26 K HN 0.387 nan 8.250 nan 0.000 0.475 27 F N 0.752 120.748 119.950 0.078 0.000 2.654 27 F HA 0.302 4.830 4.527 0.001 0.000 0.303 27 F C -0.211 175.721 175.800 0.220 0.000 1.099 27 F CA -0.309 57.800 58.000 0.182 0.000 1.270 27 F CB 0.355 39.477 39.000 0.202 0.000 1.024 27 F HN -0.336 nan 8.300 nan 0.000 0.548 28 K N 0.446 120.933 120.400 0.146 0.000 2.502 28 K HA 0.580 4.900 4.320 0.001 0.000 0.257 28 K C -1.139 175.405 176.600 -0.092 0.000 0.938 28 K CA -0.660 55.703 56.287 0.125 0.000 0.819 28 K CB 2.752 35.339 32.500 0.145 0.000 1.333 28 K HN -0.102 nan 8.250 nan 0.000 0.434 29 L N 3.904 125.063 121.223 -0.108 0.000 2.261 29 L HA 0.249 4.590 4.340 0.001 0.000 0.289 29 L C 0.303 177.133 176.870 -0.068 0.000 1.059 29 L CA -0.827 53.918 54.840 -0.158 0.000 0.816 29 L CB 0.006 41.960 42.059 -0.175 0.000 1.191 29 L HN 0.684 nan 8.230 nan 0.000 0.431 30 N N 2.862 121.519 118.700 -0.073 0.000 2.285 30 N HA 0.047 4.787 4.740 0.001 0.000 0.262 30 N C 0.772 176.242 175.510 -0.067 0.000 1.299 30 N CA -0.432 52.586 53.050 -0.053 0.000 0.930 30 N CB 0.492 38.948 38.487 -0.052 0.000 1.157 30 N HN 0.478 nan 8.380 nan 0.000 0.532 31 K N -1.431 118.932 120.400 -0.062 0.000 2.057 31 K HA -0.173 4.147 4.320 0.001 0.000 0.207 31 K C 1.921 178.436 176.600 -0.141 0.000 1.049 31 K CA 1.589 57.828 56.287 -0.081 0.000 0.931 31 K CB -0.502 31.963 32.500 -0.059 0.000 0.714 31 K HN 0.487 nan 8.250 nan 0.000 0.440 32 S N 1.252 116.876 115.700 -0.126 0.000 2.356 32 S HA -0.173 4.298 4.470 0.001 0.000 0.223 32 S C 1.940 176.448 174.600 -0.153 0.000 1.032 32 S CA 1.331 59.443 58.200 -0.147 0.000 1.005 32 S CB -0.192 62.948 63.200 -0.100 0.000 0.867 32 S HN 0.411 nan 8.310 nan 0.000 0.449 33 E N 0.306 120.437 120.200 -0.115 0.000 2.110 33 E HA -0.121 4.230 4.350 0.001 0.000 0.193 33 E C 2.058 178.555 176.600 -0.173 0.000 0.988 33 E CA 1.212 57.554 56.400 -0.096 0.000 0.804 33 E CB -0.272 29.377 29.700 -0.085 0.000 0.745 33 E HN 0.425 nan 8.360 nan 0.000 0.458 34 L N 1.715 122.840 121.223 -0.164 0.000 2.046 34 L HA -0.171 4.170 4.340 0.001 0.000 0.208 34 L C 2.153 178.910 176.870 -0.188 0.000 1.077 34 L CA 1.874 56.624 54.840 -0.150 0.000 0.747 34 L CB -0.306 41.701 42.059 -0.086 0.000 0.896 34 L HN -0.100 nan 8.230 nan 0.000 0.432 35 K N -0.462 119.768 120.400 -0.283 0.000 2.002 35 K HA -0.206 4.114 4.320 0.001 0.000 0.209 35 K C 1.954 178.364 176.600 -0.316 0.000 1.048 35 K CA 1.849 57.852 56.287 -0.473 0.000 0.930 35 K CB -0.183 31.853 32.500 -0.773 0.000 0.714 35 K HN 0.470 nan 8.250 nan 0.000 0.438 36 E N 0.781 120.801 120.200 -0.300 0.000 2.086 36 E HA -0.263 4.088 4.350 0.001 0.000 0.200 36 E C 2.155 178.442 176.600 -0.522 0.000 1.012 36 E CA 1.608 57.829 56.400 -0.298 0.000 0.812 36 E CB -0.256 29.326 29.700 -0.196 0.000 0.743 36 E HN 0.373 nan 8.360 nan 0.000 0.453 37 L N 0.896 121.646 121.223 -0.788 0.000 2.017 37 L HA -0.179 4.162 4.340 0.001 0.000 0.208 37 L C 2.369 179.115 176.870 -0.208 0.000 1.073 37 L CA 1.038 55.407 54.840 -0.786 0.000 0.745 37 L CB -0.095 41.614 42.059 -0.584 0.000 0.894 37 L HN 0.127 nan 8.230 nan 0.000 0.432 38 L N -0.811 120.383 121.223 -0.048 0.000 2.083 38 L HA -0.193 4.148 4.340 0.001 0.000 0.209 38 L C 2.410 179.381 176.870 0.168 0.000 1.083 38 L CA 1.666 56.597 54.840 0.152 0.000 0.752 38 L CB -0.805 41.435 42.059 0.302 0.000 0.899 38 L HN 0.297 nan 8.230 nan 0.000 0.433 39 T N -0.939 113.684 114.554 0.113 0.000 2.852 39 T HA -0.055 4.295 4.350 0.001 0.000 0.256 39 T C 2.012 176.757 174.700 0.076 0.000 1.038 39 T CA 0.901 63.075 62.100 0.123 0.000 1.141 39 T CB 0.005 68.931 68.868 0.097 0.000 0.869 39 T HN 0.275 nan 8.240 nan 0.000 0.439 40 R N 0.641 121.156 120.500 0.026 0.000 2.161 40 R HA 0.119 4.459 4.340 0.001 0.000 0.213 40 R C 2.042 178.394 176.300 0.087 0.000 1.055 40 R CA 0.766 56.902 56.100 0.060 0.000 0.996 40 R CB 0.161 30.510 30.300 0.083 0.000 0.901 40 R HN 0.327 nan 8.270 nan 0.000 0.456 41 E N -0.044 120.200 120.200 0.074 0.000 2.364 41 E HA 0.124 4.475 4.350 0.001 0.000 0.203 41 E C 0.535 177.211 176.600 0.126 0.000 0.888 41 E CA 0.412 56.883 56.400 0.119 0.000 0.989 41 E CB 0.732 30.522 29.700 0.151 0.000 0.985 41 E HN 0.188 nan 8.360 nan 0.000 0.499 42 L N 3.071 124.379 121.223 0.141 0.000 2.892 42 L HA 0.224 4.565 4.340 0.001 0.000 0.251 42 L C -1.748 175.242 176.870 0.200 0.000 1.339 42 L CA -1.043 53.901 54.840 0.174 0.000 0.900 42 L CB 1.029 43.209 42.059 0.203 0.000 1.246 42 L HN -0.109 nan 8.230 nan 0.000 0.524 43 P HA -0.056 nan 4.420 nan 0.000 0.223 43 P C 1.304 178.666 177.300 0.103 0.000 1.151 43 P CA 0.898 64.070 63.100 0.119 0.000 0.787 43 P CB 0.461 32.212 31.700 0.085 0.000 0.788 44 S N -0.524 115.241 115.700 0.108 0.000 2.402 44 S HA -0.104 4.366 4.470 0.001 0.000 0.229 44 S C 1.553 176.211 174.600 0.097 0.000 1.021 44 S CA 0.755 59.003 58.200 0.080 0.000 0.974 44 S CB -1.089 62.153 63.200 0.069 0.000 0.800 44 S HN 0.162 nan 8.310 nan 0.000 0.484 45 F N 1.746 121.715 119.950 0.031 0.000 2.259 45 F HA 0.151 4.679 4.527 0.001 0.000 0.298 45 F C 1.717 177.538 175.800 0.035 0.000 1.088 45 F CA 0.934 58.958 58.000 0.041 0.000 1.358 45 F CB -0.120 38.927 39.000 0.079 0.000 1.040 45 F HN 0.081 nan 8.300 nan 0.000 0.505 46 L N -0.353 120.886 121.223 0.025 0.000 2.209 46 L HA 0.139 4.480 4.340 0.001 0.000 0.207 46 L C 1.873 178.660 176.870 -0.137 0.000 1.094 46 L CA 0.862 55.660 54.840 -0.070 0.000 0.790 46 L CB -1.151 40.961 42.059 0.088 0.000 0.932 46 L HN 0.491 nan 8.230 nan 0.000 0.447 47 G N 0.512 109.263 108.800 -0.081 0.000 2.583 47 G HA2 -0.354 3.606 3.960 0.001 0.000 0.292 47 G HA3 -0.354 3.606 3.960 0.001 0.000 0.292 47 G C -0.113 174.763 174.900 -0.040 0.000 1.203 47 G CA 0.517 45.577 45.100 -0.067 0.000 0.987 47 G HN 0.279 nan 8.290 nan 0.000 0.554 53 A N 2.104 124.959 122.820 0.058 0.000 1.858 53 A HA -0.016 4.304 4.320 0.001 0.000 0.216 53 A C 2.284 179.860 177.584 -0.013 0.000 1.190 53 A CA 2.959 55.007 52.037 0.018 0.000 0.617 53 A CB -0.830 18.168 19.000 -0.005 0.000 0.827 53 A HN 0.286 nan 8.150 nan 0.000 0.443 54 A N -1.017 121.748 122.820 -0.092 0.000 1.892 54 A HA -0.098 4.223 4.320 0.001 0.000 0.218 54 A C 2.033 179.485 177.584 -0.219 0.000 1.188 54 A CA 1.710 53.619 52.037 -0.212 0.000 0.631 54 A CB -0.908 17.869 19.000 -0.373 0.000 0.822 54 A HN 0.517 nan 8.150 nan 0.000 0.447 55 F N -0.750 119.200 119.950 -0.001 0.000 2.134 55 F HA -0.199 4.328 4.527 0.001 0.000 0.299 55 F C 2.687 178.480 175.800 -0.012 0.000 1.097 55 F CA 1.631 59.627 58.000 -0.006 0.000 1.264 55 F CB -0.358 38.635 39.000 -0.011 0.000 1.001 55 F HN 0.227 nan 8.300 nan 0.000 0.479 56 Q N 1.317 121.214 119.800 0.162 0.000 2.124 56 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 56 Q C 2.297 178.327 176.000 0.051 0.000 0.977 56 Q CA 2.490 58.346 55.803 0.088 0.000 0.850 56 Q CB -0.434 28.342 28.738 0.063 0.000 0.901 56 Q HN 0.347 nan 8.270 nan 0.000 0.429 57 K N 0.207 120.627 120.400 0.032 0.000 2.057 57 K HA -0.035 4.285 4.320 0.001 0.000 0.206 57 K C 2.087 178.698 176.600 0.019 0.000 1.050 57 K CA 1.320 57.617 56.287 0.016 0.000 0.935 57 K CB -1.046 31.454 32.500 -0.000 0.000 0.715 57 K HN 0.357 nan 8.250 nan 0.000 0.439 58 L N -0.224 121.011 121.223 0.019 0.000 2.017 58 L HA -0.155 4.186 4.340 0.001 0.000 0.208 58 L C 2.958 179.814 176.870 -0.024 0.000 1.073 58 L CA 1.325 56.171 54.840 0.010 0.000 0.745 58 L CB -0.183 41.894 42.059 0.030 0.000 0.894 58 L HN 0.400 nan 8.230 nan 0.000 0.432 59 M N -0.142 119.468 119.600 0.017 0.000 2.080 59 M HA -0.203 4.278 4.480 0.001 0.000 0.260 59 M C 2.659 178.956 176.300 -0.005 0.000 1.068 59 M CA 2.542 57.844 55.300 0.003 0.000 1.109 59 M CB -0.767 31.854 32.600 0.035 0.000 1.342 59 M HN 0.419 nan 8.290 nan 0.000 0.405 60 S N -0.717 114.988 115.700 0.009 0.000 2.428 60 S HA -0.125 4.346 4.470 0.001 0.000 0.230 60 S C 1.634 176.239 174.600 0.009 0.000 1.014 60 S CA 1.395 59.601 58.200 0.011 0.000 0.957 60 S CB -0.797 62.413 63.200 0.016 0.000 0.784 60 S HN 0.599 nan 8.310 nan 0.000 0.499 61 N N 1.198 119.902 118.700 0.006 0.000 2.244 61 N HA 0.037 4.777 4.740 0.001 0.000 0.183 61 N C 1.701 177.213 175.510 0.003 0.000 1.016 61 N CA 1.116 54.175 53.050 0.014 0.000 0.866 61 N CB -0.327 38.179 38.487 0.033 0.000 0.980 61 N HN 0.329 nan 8.380 nan 0.000 0.430 62 L N -0.071 121.127 121.223 -0.041 0.000 2.131 62 L HA -0.015 4.325 4.340 0.001 0.000 0.206 62 L C 0.284 177.151 176.870 -0.005 0.000 1.087 62 L CA 0.924 55.728 54.840 -0.061 0.000 0.767 62 L CB -0.967 40.987 42.059 -0.175 0.000 0.917 62 L HN 0.299 nan 8.230 nan 0.000 0.441 63 D N -0.105 120.296 120.400 0.002 0.000 2.551 63 D HA -0.015 4.625 4.640 0.001 0.000 0.223 63 D C 1.416 177.731 176.300 0.025 0.000 1.144 63 D CA 0.147 54.160 54.000 0.022 0.000 1.025 63 D CB 0.614 41.427 40.800 0.022 0.000 1.085 63 D HN 0.115 nan 8.370 nan 0.000 0.506 64 S N 2.720 118.436 115.700 0.028 0.000 2.414 64 S HA -0.185 4.285 4.470 0.001 0.000 0.227 64 S C 1.572 176.188 174.600 0.026 0.000 1.022 64 S CA 0.357 58.572 58.200 0.026 0.000 0.958 64 S CB -0.352 62.864 63.200 0.026 0.000 0.797 64 S HN 0.506 nan 8.310 nan 0.000 0.493 65 N N 1.335 120.054 118.700 0.031 0.000 2.461 65 N HA -0.027 4.714 4.740 0.001 0.000 0.188 65 N C -0.188 175.339 175.510 0.029 0.000 1.134 65 N CA 0.117 53.185 53.050 0.030 0.000 0.878 65 N CB -0.829 37.679 38.487 0.036 0.000 0.972 65 N HN 0.247 nan 8.380 nan 0.000 0.456 66 R N 0.515 121.032 120.500 0.028 0.000 3.127 66 R HA -0.148 4.193 4.340 0.001 0.000 0.247 66 R C -0.676 175.640 176.300 0.026 0.000 0.896 66 R CA 1.070 57.185 56.100 0.025 0.000 0.624 66 R CB -2.122 28.190 30.300 0.021 0.000 1.154 66 R HN 0.623 nan 8.270 nan 0.000 0.474 67 D N -1.015 119.404 120.400 0.031 0.000 2.479 67 D HA 0.132 4.773 4.640 0.001 0.000 0.218 67 D C -0.072 176.245 176.300 0.027 0.000 1.177 67 D CA -0.324 53.695 54.000 0.031 0.000 0.830 67 D CB -0.015 40.809 40.800 0.039 0.000 1.014 67 D HN 0.432 nan 8.370 nan 0.000 0.503 68 N N -0.226 118.488 118.700 0.024 0.000 2.878 68 N HA -0.169 4.572 4.740 0.001 0.000 0.247 68 N C -0.862 174.659 175.510 0.018 0.000 1.021 68 N CA 1.292 54.353 53.050 0.018 0.000 0.873 68 N CB -0.728 37.766 38.487 0.012 0.000 1.128 68 N HN 0.457 nan 8.380 nan 0.000 0.571 69 E N -0.407 119.812 120.200 0.031 0.000 2.343 69 E HA 0.524 4.875 4.350 0.001 0.000 0.270 69 E C -0.874 175.767 176.600 0.067 0.000 0.895 69 E CA -0.892 55.531 56.400 0.040 0.000 0.767 69 E CB 2.597 32.325 29.700 0.046 0.000 1.248 69 E HN -0.119 nan 8.360 nan 0.000 0.440 70 V N 2.904 122.871 119.914 0.088 0.000 2.333 70 V HA 0.093 4.213 4.120 0.001 0.000 0.274 70 V C -0.140 176.135 176.094 0.302 0.000 1.028 70 V CA -0.548 61.847 62.300 0.157 0.000 0.851 70 V CB 0.715 32.624 31.823 0.143 0.000 1.000 70 V HN 0.668 nan 8.190 nan 0.000 0.456 71 D N 2.944 123.507 120.400 0.271 0.000 2.478 71 D HA 0.149 4.789 4.640 0.001 0.000 0.269 71 D C 0.944 177.336 176.300 0.153 0.000 1.232 71 D CA -0.586 53.620 54.000 0.343 0.000 1.059 71 D CB 0.655 41.588 40.800 0.221 0.000 1.104 71 D HN 0.237 nan 8.370 nan 0.000 0.566 72 F N -0.580 119.206 119.950 -0.273 0.000 2.163 72 F HA -0.070 4.457 4.527 0.001 0.000 0.297 72 F C 2.424 178.081 175.800 -0.239 0.000 1.094 72 F CA 1.534 59.075 58.000 -0.766 0.000 1.290 72 F CB -0.209 38.365 39.000 -0.710 0.000 1.017 72 F HN 0.453 nan 8.300 nan 0.000 0.483 73 Q N 0.324 120.080 119.800 -0.073 0.000 2.061 73 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 73 Q C 2.063 177.998 176.000 -0.109 0.000 0.984 73 Q CA 2.370 58.115 55.803 -0.096 0.000 0.846 73 Q CB -0.204 28.539 28.738 0.009 0.000 0.902 73 Q HN 0.564 nan 8.270 nan 0.000 0.421 74 E N -0.805 119.380 120.200 -0.025 0.000 2.110 74 E HA -0.221 4.130 4.350 0.001 0.000 0.193 74 E C 1.692 178.318 176.600 0.042 0.000 0.988 74 E CA 1.179 57.591 56.400 0.020 0.000 0.804 74 E CB -0.220 29.519 29.700 0.064 0.000 0.745 74 E HN 0.462 nan 8.360 nan 0.000 0.458 75 Y N 0.728 120.950 120.300 -0.129 0.000 2.200 75 Y HA -0.256 4.295 4.550 0.001 0.000 0.290 75 Y C 2.155 177.950 175.900 -0.174 0.000 1.137 75 Y CA 1.118 59.167 58.100 -0.086 0.000 1.163 75 Y CB -0.463 37.910 38.460 -0.144 0.000 0.988 75 Y HN 0.036 nan 8.280 nan 0.000 0.518 76 C N -0.766 118.252 119.300 -0.471 0.000 2.413 76 C HA -0.180 4.281 4.460 0.001 0.000 0.276 76 C C 2.827 177.637 174.990 -0.300 0.000 1.236 76 C CA 1.205 59.921 59.018 -0.503 0.000 1.735 76 C CB -1.308 26.137 27.740 -0.491 0.000 2.031 76 C HN 0.513 nan 8.230 nan 0.000 0.474 77 V N 0.476 120.284 119.914 -0.176 0.000 2.287 77 V HA -0.251 3.870 4.120 0.001 0.000 0.248 77 V C 2.104 178.161 176.094 -0.061 0.000 1.053 77 V CA 2.496 64.742 62.300 -0.090 0.000 1.027 77 V CB -0.816 30.988 31.823 -0.032 0.000 0.646 77 V HN 0.558 nan 8.190 nan 0.000 0.447 78 F N 0.418 120.243 119.950 -0.208 0.000 2.134 78 F HA -0.164 4.364 4.527 0.001 0.000 0.299 78 F C 2.009 177.642 175.800 -0.278 0.000 1.097 78 F CA 1.661 59.533 58.000 -0.214 0.000 1.264 78 F CB -0.330 38.550 39.000 -0.200 0.000 1.001 78 F HN 0.043 nan 8.300 nan 0.000 0.479 79 L N -0.921 119.999 121.223 -0.506 0.000 2.201 79 L HA -0.155 4.186 4.340 0.001 0.000 0.212 79 L C 2.456 179.090 176.870 -0.395 0.000 1.105 79 L CA 1.055 55.542 54.840 -0.588 0.000 0.775 79 L CB -0.998 40.731 42.059 -0.550 0.000 0.913 79 L HN 0.090 nan 8.230 nan 0.000 0.440 80 S N -0.498 115.030 115.700 -0.287 0.000 2.383 80 S HA -0.211 4.259 4.470 0.001 0.000 0.227 80 S C 2.173 176.672 174.600 -0.167 0.000 1.026 80 S CA 1.429 59.517 58.200 -0.187 0.000 0.981 80 S CB -0.397 62.722 63.200 -0.134 0.000 0.818 80 S HN 0.639 nan 8.310 nan 0.000 0.472 81 C N 1.684 120.870 119.300 -0.190 0.000 2.429 81 C HA 0.008 4.468 4.460 0.001 0.000 0.277 81 C C 2.347 177.233 174.990 -0.174 0.000 1.262 81 C CA 0.387 59.320 59.018 -0.142 0.000 1.733 81 C CB -1.470 26.212 27.740 -0.098 0.000 2.010 81 C HN 0.584 nan 8.230 nan 0.000 0.483 82 I N 1.754 122.124 120.570 -0.334 0.000 2.226 82 I HA -0.155 4.015 4.170 0.001 0.000 0.245 82 I C 2.977 179.009 176.117 -0.143 0.000 1.100 82 I CA 1.702 62.835 61.300 -0.277 0.000 1.374 82 I CB -0.556 37.170 38.000 -0.457 0.000 1.057 82 I HN 0.459 nan 8.210 nan 0.000 0.413 83 A N 0.466 123.195 122.820 -0.153 0.000 1.933 83 A HA -0.187 4.133 4.320 0.001 0.000 0.218 83 A C 2.343 179.908 177.584 -0.033 0.000 1.175 83 A CA 1.396 53.386 52.037 -0.079 0.000 0.628 83 A CB -0.415 18.531 19.000 -0.091 0.000 0.814 83 A HN 0.320 nan 8.150 nan 0.000 0.444 84 M N -1.270 118.304 119.600 -0.044 0.000 2.319 84 M HA -0.029 4.451 4.480 0.001 0.000 0.265 84 M C 1.861 178.165 176.300 0.006 0.000 1.068 84 M CA 0.954 56.244 55.300 -0.017 0.000 1.118 84 M CB -0.670 31.918 32.600 -0.021 0.000 1.395 84 M HN 0.353 nan 8.290 nan 0.000 0.435 85 M N -0.481 119.128 119.600 0.015 0.000 2.193 85 M HA -0.094 4.386 4.480 0.001 0.000 0.265 85 M C 2.350 178.682 176.300 0.054 0.000 1.071 85 M CA 1.169 56.503 55.300 0.055 0.000 1.140 85 M CB -1.418 31.231 32.600 0.082 0.000 1.369 85 M HN 0.336 nan 8.290 nan 0.000 0.423 86 C N 0.832 120.162 119.300 0.051 0.000 2.425 86 C HA -0.138 4.322 4.460 0.001 0.000 0.277 86 C C 2.539 177.630 174.990 0.168 0.000 1.280 86 C CA 1.270 60.337 59.018 0.080 0.000 1.744 86 C CB -1.647 26.150 27.740 0.094 0.000 1.989 86 C HN 0.641 nan 8.230 nan 0.000 0.491 87 N N 1.140 119.926 118.700 0.144 0.000 2.244 87 N HA -0.149 4.591 4.740 0.001 0.000 0.183 87 N C 1.547 177.081 175.510 0.040 0.000 1.016 87 N CA 1.464 54.620 53.050 0.178 0.000 0.866 87 N CB -0.324 38.205 38.487 0.069 0.000 0.980 87 N HN 0.534 nan 8.380 nan 0.000 0.430 88 E N -0.866 119.281 120.200 -0.087 0.000 2.118 88 E HA -0.184 4.167 4.350 0.001 0.000 0.195 88 E C 1.533 177.665 176.600 -0.779 0.000 0.992 88 E CA 1.071 57.282 56.400 -0.314 0.000 0.804 88 E CB -0.371 29.198 29.700 -0.218 0.000 0.741 88 E HN 0.528 nan 8.360 nan 0.000 0.458 89 F N -0.523 118.932 119.950 -0.825 0.000 2.134 89 F HA -0.149 4.379 4.527 0.001 0.000 0.299 89 F C 1.481 176.950 175.800 -0.553 0.000 1.097 89 F CA 1.344 58.807 58.000 -0.895 0.000 1.264 89 F CB -0.265 38.423 39.000 -0.520 0.000 1.001 89 F HN 0.016 nan 8.300 nan 0.000 0.479 90 F N 0.887 120.636 119.950 -0.336 0.000 2.407 90 F HA -0.060 4.468 4.527 0.001 0.000 0.299 90 F C 2.261 177.870 175.800 -0.319 0.000 1.097 90 F CA 1.250 59.056 58.000 -0.322 0.000 1.422 90 F CB -0.374 38.574 39.000 -0.085 0.000 1.067 90 F HN 0.052 nan 8.300 nan 0.000 0.539 91 E N -0.707 119.405 120.200 -0.147 0.000 2.122 91 E HA 0.090 4.440 4.350 0.001 0.000 0.190 91 E C 1.711 178.196 176.600 -0.192 0.000 0.977 91 E CA 0.800 57.118 56.400 -0.137 0.000 0.820 91 E CB -0.083 29.554 29.700 -0.105 0.000 0.770 91 E HN 0.378 nan 8.360 nan 0.000 0.462 92 G N 0.414 109.017 108.800 -0.328 0.000 2.151 92 G HA2 -0.196 3.765 3.960 0.001 0.000 0.140 92 G HA3 -0.196 3.765 3.960 0.001 0.000 0.140 92 G C 0.047 174.984 174.900 0.063 0.000 1.020 92 G CA -0.469 44.525 45.100 -0.178 0.000 0.688 92 G HN 0.196 nan 8.290 nan 0.000 0.500 93 F N -0.728 119.194 119.950 -0.047 0.000 2.695 93 F HA -0.137 4.390 4.527 0.001 0.000 0.305 93 F C -0.395 175.397 175.800 -0.013 0.000 1.044 93 F CA 0.080 58.072 58.000 -0.012 0.000 1.049 93 F CB -2.077 36.922 39.000 -0.001 0.000 1.267 93 F HN 0.399 nan 8.300 nan 0.000 0.828 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.133 63.100 0.056 0.000 0.800 94 P CB 0.000 31.709 31.700 0.014 0.000 0.726