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 3oi4_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.573 174.600 -0.045 0.000 1.055 4 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 4 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 5 L N 1.933 123.138 121.223 -0.030 0.000 0.596 5 L HA -0.151 4.189 4.340 -0.000 0.000 0.356 5 L C 0.403 177.317 176.870 0.073 0.000 1.005 5 L CA 1.334 56.208 54.840 0.056 0.000 1.223 5 L CB -0.151 42.024 42.059 0.195 0.000 0.021 5 L HN 0.580 nan 8.230 nan 0.000 0.096 6 K N 0.258 120.699 120.400 0.067 0.000 2.548 6 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 6 K C 0.776 177.402 176.600 0.043 0.000 1.714 6 K CA -0.025 56.292 56.287 0.049 0.000 1.024 6 K CB 0.296 32.814 32.500 0.030 0.000 1.484 6 K HN 0.462 nan 8.250 nan 0.000 0.602 7 K N 1.047 121.477 120.400 0.050 0.000 2.367 7 K HA 0.340 4.660 4.320 -0.000 0.000 0.198 7 K C 1.002 177.631 176.600 0.049 0.000 1.132 7 K CA 1.116 57.427 56.287 0.041 0.000 0.941 7 K CB 0.754 33.274 32.500 0.034 0.000 1.052 7 K HN 0.263 nan 8.250 nan 0.000 0.507 8 G N -1.047 107.799 108.800 0.078 0.000 2.887 8 G HA2 0.449 4.409 3.960 -0.000 0.000 0.277 8 G HA3 0.449 4.409 3.960 -0.000 0.000 0.277 8 G C -0.203 174.770 174.900 0.121 0.000 1.346 8 G CA -0.506 44.648 45.100 0.090 0.000 1.058 8 G HN -0.098 nan 8.290 nan 0.000 0.535 9 V N -0.238 119.719 119.914 0.072 0.000 3.382 9 V HA 0.132 4.252 4.120 -0.000 0.000 0.296 9 V C 0.889 176.699 176.094 -0.474 0.000 1.529 9 V CA 0.560 62.792 62.300 -0.113 0.000 1.048 9 V CB -1.149 30.564 31.823 -0.182 0.000 0.878 9 V HN 1.196 nan 8.190 nan 0.000 0.442 10 F N -0.875 119.084 119.950 0.014 0.000 3.106 10 F HA -0.245 4.282 4.527 -0.000 0.000 0.281 10 F C -0.075 175.739 175.800 0.023 0.000 0.869 10 F CA 0.520 58.533 58.000 0.021 0.000 1.014 10 F CB -2.110 36.904 39.000 0.023 0.000 1.131 10 F HN 0.093 nan 8.300 nan 0.000 0.546 11 V N 2.413 122.160 119.914 -0.279 0.000 2.488 11 V HA 0.257 4.377 4.120 -0.000 0.000 0.277 11 V C 0.412 176.462 176.094 -0.072 0.000 1.046 11 V CA -0.359 61.801 62.300 -0.234 0.000 0.986 11 V CB 0.683 32.341 31.823 -0.276 0.000 0.989 11 V HN 0.282 nan 8.190 nan 0.000 0.475 12 D N 4.916 125.297 120.400 -0.032 0.000 2.434 12 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 12 D C 0.635 176.894 176.300 -0.068 0.000 1.185 12 D CA 0.399 54.408 54.000 0.015 0.000 0.886 12 D CB 0.661 41.501 40.800 0.066 0.000 1.148 12 D HN 0.571 nan 8.370 nan 0.000 0.483 13 D N 1.310 121.723 120.400 0.021 0.000 2.344 13 D HA -0.074 4.566 4.640 -0.000 0.000 0.242 13 D C 1.193 177.516 176.300 0.039 0.000 1.159 13 D CA 0.260 54.261 54.000 0.002 0.000 0.859 13 D CB 0.112 40.924 40.800 0.021 0.000 0.925 13 D HN 0.640 nan 8.370 nan 0.000 0.510 14 H N -0.999 118.076 119.070 0.008 0.000 2.622 14 H HA 0.113 4.669 4.556 -0.000 0.000 0.269 14 H C 1.428 176.760 175.328 0.006 0.000 0.977 14 H CA -0.325 55.729 56.048 0.010 0.000 1.179 14 H CB 0.378 30.154 29.762 0.023 0.000 1.458 14 H HN 0.042 nan 8.280 nan 0.000 0.531 15 L N 0.377 121.395 121.223 -0.342 0.000 2.286 15 L HA 0.039 4.379 4.340 -0.000 0.000 0.203 15 L C 2.283 179.077 176.870 -0.126 0.000 1.068 15 L CA 0.372 55.078 54.840 -0.222 0.000 0.811 15 L CB -0.610 41.292 42.059 -0.262 0.000 0.989 15 L HN 0.176 nan 8.230 nan 0.000 0.467 16 L N 0.406 121.561 121.223 -0.114 0.000 2.042 16 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 16 L C 2.559 179.399 176.870 -0.050 0.000 1.076 16 L CA 1.662 56.458 54.840 -0.073 0.000 0.749 16 L CB -0.707 41.315 42.059 -0.061 0.000 0.893 16 L HN 0.308 nan 8.230 nan 0.000 0.432 17 E N -0.402 119.779 120.200 -0.031 0.000 2.110 17 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 17 E C 1.897 178.485 176.600 -0.020 0.000 0.988 17 E CA 1.034 57.428 56.400 -0.010 0.000 0.804 17 E CB 0.124 29.838 29.700 0.023 0.000 0.745 17 E HN 0.153 nan 8.360 nan 0.000 0.458 18 K N -0.551 119.832 120.400 -0.029 0.000 2.426 18 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 18 K C 0.932 177.476 176.600 -0.095 0.000 1.028 18 K CA 0.312 56.573 56.287 -0.044 0.000 1.047 18 K CB 0.726 33.213 32.500 -0.021 0.000 0.821 18 K HN 0.013 nan 8.250 nan 0.000 0.513 19 V N 0.167 120.021 119.914 -0.101 0.000 3.556 19 V HA 0.143 4.263 4.120 -0.000 0.000 0.287 19 V C 1.075 177.112 176.094 -0.096 0.000 1.422 19 V CA 0.147 62.359 62.300 -0.146 0.000 1.038 19 V CB 0.244 31.992 31.823 -0.126 0.000 0.850 19 V HN 0.136 nan 8.190 nan 0.000 0.437 20 L N 0.646 121.832 121.223 -0.062 0.000 2.640 20 L HA 0.189 4.529 4.340 -0.000 0.000 0.230 20 L C 2.140 178.989 176.870 -0.034 0.000 1.123 20 L CA 0.665 55.483 54.840 -0.038 0.000 0.900 20 L CB 0.212 42.255 42.059 -0.027 0.000 1.146 20 L HN 0.488 nan 8.230 nan 0.000 0.484 21 E N -0.546 119.627 120.200 -0.045 0.000 2.431 21 E HA -0.032 4.318 4.350 -0.000 0.000 0.200 21 E C 1.882 178.450 176.600 -0.053 0.000 0.995 21 E CA 0.009 56.386 56.400 -0.038 0.000 0.915 21 E CB 0.286 29.967 29.700 -0.031 0.000 0.930 21 E HN 0.214 nan 8.360 nan 0.000 0.496 22 L N 1.413 122.581 121.223 -0.092 0.000 2.509 22 L HA 0.117 4.457 4.340 -0.000 0.000 0.222 22 L C 1.649 178.468 176.870 -0.085 0.000 1.123 22 L CA 0.950 55.708 54.840 -0.136 0.000 0.856 22 L CB -0.704 41.181 42.059 -0.290 0.000 0.985 22 L HN 0.292 nan 8.230 nan 0.000 0.456 23 N N 0.544 119.218 118.700 -0.043 0.000 2.494 23 N HA -0.025 4.715 4.740 -0.000 0.000 0.182 23 N C 0.906 176.424 175.510 0.012 0.000 1.076 23 N CA 0.370 53.429 53.050 0.016 0.000 0.908 23 N CB 0.202 38.697 38.487 0.014 0.000 0.967 23 N HN 0.189 nan 8.380 nan 0.000 0.449 24 A N 0.977 123.794 122.820 -0.004 0.000 2.899 24 A HA 0.187 4.507 4.320 -0.000 0.000 0.287 24 A C 0.435 178.023 177.584 0.006 0.000 1.715 24 A CA -0.050 51.987 52.037 -0.001 0.000 1.393 24 A CB -0.747 18.248 19.000 -0.007 0.000 1.070 24 A HN 0.493 nan 8.150 nan 0.000 0.587 25 K N 0.114 120.522 120.400 0.014 0.000 3.583 25 K HA -0.173 4.147 4.320 -0.000 0.000 0.287 25 K C 0.686 177.306 176.600 0.033 0.000 1.269 25 K CA 0.895 57.193 56.287 0.018 0.000 0.998 25 K CB -1.980 30.527 32.500 0.012 0.000 1.284 25 K HN 2.232 nan 8.250 nan 0.000 0.472 26 G N 1.541 110.371 108.800 0.049 0.000 2.623 26 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.281 26 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.281 26 G C -0.032 174.932 174.900 0.106 0.000 1.087 26 G CA 0.546 45.710 45.100 0.107 0.000 1.244 26 G HN 0.285 nan 8.290 nan 0.000 0.544 27 E N 0.587 120.818 120.200 0.051 0.000 4.599 27 E HA 0.422 4.772 4.350 -0.000 0.000 0.511 27 E C 1.859 178.497 176.600 0.064 0.000 1.366 27 E CA -0.018 56.401 56.400 0.032 0.000 3.281 27 E CB 0.243 29.936 29.700 -0.011 0.000 1.717 27 E HN 0.336 nan 8.360 nan 0.000 0.617 28 K N 0.050 120.463 120.400 0.022 0.000 3.045 28 K HA 0.031 4.351 4.320 -0.000 0.000 0.355 28 K C 1.190 177.828 176.600 0.064 0.000 1.033 28 K CA 0.719 57.031 56.287 0.041 0.000 1.253 28 K CB -0.143 32.365 32.500 0.013 0.000 1.198 28 K HN 0.396 nan 8.250 nan 0.000 0.487 29 R N -1.359 119.158 120.500 0.029 0.000 2.390 29 R HA 0.226 4.566 4.340 -0.000 0.000 0.201 29 R C 0.335 176.623 176.300 -0.020 0.000 0.908 29 R CA -0.130 55.989 56.100 0.030 0.000 1.480 29 R CB -0.977 29.388 30.300 0.108 0.000 1.681 29 R HN 0.224 nan 8.270 nan 0.000 0.464 30 L N 2.998 124.212 121.223 -0.015 0.000 2.774 30 L HA 0.255 4.595 4.340 -0.000 0.000 0.279 30 L C -0.513 176.326 176.870 -0.052 0.000 1.137 30 L CA 0.447 55.272 54.840 -0.026 0.000 1.021 30 L CB 0.103 42.155 42.059 -0.013 0.000 1.366 30 L HN 0.380 nan 8.230 nan 0.000 0.471 31 I N 4.955 125.482 120.570 -0.073 0.000 2.512 31 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 31 I C -1.099 174.929 176.117 -0.148 0.000 1.069 31 I CA -0.697 60.547 61.300 -0.093 0.000 1.056 31 I CB 1.234 39.181 38.000 -0.089 0.000 1.229 31 I HN 0.446 nan 8.210 nan 0.000 0.429 32 K N 5.318 125.596 120.400 -0.204 0.000 2.221 32 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 32 K C -0.738 175.643 176.600 -0.366 0.000 0.944 32 K CA -0.609 55.408 56.287 -0.449 0.000 0.823 32 K CB 2.312 34.393 32.500 -0.699 0.000 1.113 32 K HN 0.566 nan 8.250 nan 0.000 0.431 33 T N 0.569 114.852 114.554 -0.451 0.000 2.816 33 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 33 T C -1.312 173.278 174.700 -0.184 0.000 1.230 33 T CA -0.623 61.416 62.100 -0.102 0.000 1.007 33 T CB 0.876 69.784 68.868 0.067 0.000 1.289 33 T HN 0.664 nan 8.240 nan 0.000 0.508 34 W N 2.677 124.082 121.300 0.175 0.000 1.903 34 W HA 0.304 4.964 4.660 -0.000 0.000 0.349 34 W C 0.622 177.249 176.519 0.180 0.000 0.814 34 W CA -0.553 56.903 57.345 0.184 0.000 2.728 34 W CB 0.290 29.803 29.460 0.089 0.000 1.621 34 W HN 0.738 nan 8.180 nan 0.000 0.644 35 S N -0.347 115.534 115.700 0.302 0.000 2.312 35 S HA 0.153 4.623 4.470 -0.000 0.000 0.211 35 S C 1.003 175.706 174.600 0.172 0.000 1.315 35 S CA -0.743 57.595 58.200 0.230 0.000 1.267 35 S CB -0.114 63.173 63.200 0.146 0.000 1.072 35 S HN 0.414 nan 8.310 nan 0.000 0.490 36 R N 1.204 121.816 120.500 0.187 0.000 2.323 36 R HA 0.087 4.427 4.340 -0.000 0.000 0.198 36 R C 1.416 177.820 176.300 0.173 0.000 0.988 36 R CA 0.223 56.421 56.100 0.163 0.000 1.041 36 R CB -0.457 29.933 30.300 0.150 0.000 0.926 36 R HN 0.580 nan 8.270 nan 0.000 0.476 37 R N 0.725 121.340 120.500 0.192 0.000 2.173 37 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 37 R C 0.823 177.329 176.300 0.344 0.000 1.035 37 R CA 0.636 56.867 56.100 0.217 0.000 1.004 37 R CB 0.020 30.440 30.300 0.200 0.000 0.917 37 R HN 0.198 nan 8.270 nan 0.000 0.462 38 S N 0.173 116.036 115.700 0.271 0.000 2.730 38 S HA 0.364 4.834 4.470 -0.000 0.000 0.284 38 S C -0.001 174.654 174.600 0.091 0.000 1.153 38 S CA -0.822 57.491 58.200 0.188 0.000 0.995 38 S CB 1.713 64.911 63.200 -0.003 0.000 1.058 38 S HN 0.053 nan 8.310 nan 0.000 0.552 39 T N 1.522 115.947 114.554 -0.215 0.000 2.909 39 T HA 0.404 4.754 4.350 -0.000 0.000 0.289 39 T C 0.243 174.892 174.700 -0.084 0.000 1.005 39 T CA -0.463 61.568 62.100 -0.116 0.000 1.084 39 T CB 0.163 68.877 68.868 -0.257 0.000 0.975 39 T HN 0.530 nan 8.240 nan 0.000 0.509 40 I N 2.477 123.043 120.570 -0.008 0.000 2.533 40 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 40 I C 0.137 176.222 176.117 -0.053 0.000 1.109 40 I CA -0.481 60.803 61.300 -0.026 0.000 1.412 40 I CB 0.552 38.551 38.000 -0.001 0.000 1.396 40 I HN 0.236 nan 8.210 nan 0.000 0.543 41 V N 8.584 128.458 119.914 -0.067 0.000 2.546 41 V HA 0.215 4.335 4.120 -0.000 0.000 0.284 41 V C -1.747 174.317 176.094 -0.050 0.000 1.050 41 V CA -1.555 60.706 62.300 -0.065 0.000 0.981 41 V CB 0.787 32.569 31.823 -0.068 0.000 0.990 41 V HN 0.639 nan 8.190 nan 0.000 0.474 42 P HA 0.020 nan 4.420 nan 0.000 0.268 42 P C 0.522 177.801 177.300 -0.036 0.000 1.208 42 P CA 0.328 63.406 63.100 -0.037 0.000 0.777 42 P CB 0.706 32.389 31.700 -0.030 0.000 0.875 43 E N -0.131 120.044 120.200 -0.041 0.000 4.459 43 E HA -0.236 4.114 4.350 -0.000 0.000 0.312 43 E C 0.592 177.157 176.600 -0.059 0.000 0.670 43 E CA 0.686 57.061 56.400 -0.042 0.000 1.781 43 E CB -1.544 28.145 29.700 -0.019 0.000 1.823 43 E HN 0.223 nan 8.360 nan 0.000 0.453 44 M N 1.666 121.238 119.600 -0.046 0.000 2.740 44 M HA 0.072 4.552 4.480 -0.000 0.000 0.230 44 M C 0.409 176.622 176.300 -0.145 0.000 1.100 44 M CA 0.739 56.019 55.300 -0.034 0.000 1.047 44 M CB 0.088 32.675 32.600 -0.023 0.000 1.652 44 M HN 0.269 nan 8.290 nan 0.000 0.528 45 V N -1.208 118.602 119.914 -0.174 0.000 2.425 45 V HA 0.596 4.716 4.120 -0.000 0.000 0.276 45 V C 1.086 177.002 176.094 -0.297 0.000 1.017 45 V CA 0.471 62.645 62.300 -0.209 0.000 1.062 45 V CB -0.447 31.302 31.823 -0.124 0.000 0.997 45 V HN 0.708 nan 8.190 nan 0.000 0.476 46 G N 3.852 112.407 108.800 -0.408 0.000 2.307 46 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.210 46 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.210 46 G C 0.192 174.879 174.900 -0.355 0.000 1.005 46 G CA 0.098 44.959 45.100 -0.398 0.000 0.634 46 G HN 0.960 nan 8.290 nan 0.000 0.496 47 H N 3.122 122.052 119.070 -0.233 0.000 2.998 47 H HA 0.382 4.938 4.556 -0.000 0.000 0.241 47 H C 1.115 176.311 175.328 -0.220 0.000 1.852 47 H CA 0.652 56.594 56.048 -0.176 0.000 1.419 47 H CB -0.776 28.910 29.762 -0.127 0.000 1.793 47 H HN 0.554 nan 8.280 nan 0.000 0.553 48 T N 0.486 114.953 114.554 -0.145 0.000 2.800 48 T HA 0.112 4.462 4.350 -0.000 0.000 0.283 48 T C 0.550 175.194 174.700 -0.093 0.000 0.999 48 T CA -0.403 61.593 62.100 -0.174 0.000 1.176 48 T CB -0.248 68.574 68.868 -0.076 0.000 0.973 48 T HN 0.201 nan 8.240 nan 0.000 0.519 49 I N 2.322 122.830 120.570 -0.103 0.000 2.378 49 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 49 I C 0.460 176.541 176.117 -0.060 0.000 0.992 49 I CA -1.248 60.004 61.300 -0.081 0.000 1.154 49 I CB 1.285 39.239 38.000 -0.078 0.000 1.315 49 I HN 0.840 nan 8.210 nan 0.000 0.448 50 A N 6.139 128.913 122.820 -0.077 0.000 2.320 50 A HA 0.761 5.081 4.320 -0.000 0.000 0.287 50 A C -0.231 177.314 177.584 -0.064 0.000 1.181 50 A CA -0.369 51.633 52.037 -0.058 0.000 0.831 50 A CB 0.401 19.345 19.000 -0.093 0.000 1.102 50 A HN 0.552 nan 8.150 nan 0.000 0.513 51 V N 2.413 122.341 119.914 0.024 0.000 2.823 51 V HA 0.283 4.403 4.120 -0.000 0.000 0.312 51 V C -0.968 175.187 176.094 0.101 0.000 1.072 51 V CA -0.593 61.737 62.300 0.049 0.000 0.937 51 V CB 1.849 33.707 31.823 0.058 0.000 1.013 51 V HN 0.805 nan 8.190 nan 0.000 0.430 52 Y N 4.399 124.648 120.300 -0.085 0.000 2.327 52 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 52 Y C 1.491 177.375 175.900 -0.025 0.000 1.035 52 Y CA -0.384 57.628 58.100 -0.148 0.000 1.165 52 Y CB 1.101 39.347 38.460 -0.357 0.000 1.181 52 Y HN 0.775 nan 8.280 nan 0.000 0.494 53 N N 2.471 120.961 118.700 -0.351 0.000 2.220 53 N HA 0.209 4.949 4.740 -0.000 0.000 0.195 53 N C 0.938 176.312 175.510 -0.227 0.000 1.123 53 N CA 0.724 53.661 53.050 -0.189 0.000 0.874 53 N CB 1.248 39.650 38.487 -0.143 0.000 0.995 53 N HN 0.871 nan 8.380 nan 0.000 0.498 54 G N 0.994 109.466 108.800 -0.545 0.000 2.901 54 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.194 54 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.194 54 G C 0.936 175.609 174.900 -0.379 0.000 1.020 54 G CA 0.333 45.275 45.100 -0.264 0.000 0.787 54 G HN 0.344 nan 8.290 nan 0.000 0.477 55 K N 0.466 120.516 120.400 -0.584 0.000 2.312 55 K HA 0.417 4.737 4.320 -0.000 0.000 0.206 55 K C 1.281 177.644 176.600 -0.394 0.000 1.121 55 K CA 1.556 57.646 56.287 -0.328 0.000 0.923 55 K CB 0.064 32.452 32.500 -0.186 0.000 1.162 55 K HN 0.647 nan 8.250 nan 0.000 0.478 56 Q N -1.738 117.710 119.800 -0.586 0.000 2.975 56 Q HA 0.341 4.681 4.340 -0.000 0.000 0.352 56 Q C -1.025 174.708 176.000 -0.446 0.000 0.817 56 Q CA -1.001 54.578 55.803 -0.373 0.000 0.830 56 Q CB 0.887 29.537 28.738 -0.146 0.000 1.346 56 Q HN 0.003 nan 8.270 nan 0.000 0.505 57 H N 1.240 120.293 119.070 -0.028 0.000 2.638 57 H HA 0.336 4.892 4.556 -0.000 0.000 0.303 57 H C -0.557 174.739 175.328 -0.054 0.000 1.034 57 H CA -0.485 55.529 56.048 -0.056 0.000 1.225 57 H CB 1.421 31.141 29.762 -0.070 0.000 1.394 57 H HN 0.486 nan 8.280 nan 0.000 0.477 58 V N 2.752 122.695 119.914 0.049 0.000 2.415 58 V HA 0.194 4.314 4.120 -0.000 0.000 0.267 58 V C -1.994 174.125 176.094 0.040 0.000 1.042 58 V CA -1.759 60.559 62.300 0.031 0.000 1.000 58 V CB 0.818 32.650 31.823 0.015 0.000 1.015 58 V HN 0.465 nan 8.190 nan 0.000 0.478 59 P HA 0.066 nan 4.420 nan 0.000 0.238 59 P C 0.184 177.514 177.300 0.050 0.000 1.714 59 P CA 0.214 63.336 63.100 0.037 0.000 0.908 59 P CB 0.327 32.052 31.700 0.042 0.000 1.893 60 V N 2.219 122.159 119.914 0.044 0.000 2.450 60 V HA 0.002 4.122 4.120 -0.000 0.000 0.281 60 V C 0.166 176.280 176.094 0.033 0.000 1.019 60 V CA -0.502 61.832 62.300 0.057 0.000 1.062 60 V CB -0.772 31.095 31.823 0.073 0.000 0.979 60 V HN 0.166 nan 8.190 nan 0.000 0.477 61 Y N 6.074 126.343 120.300 -0.051 0.000 2.546 61 Y HA 0.287 4.837 4.550 -0.000 0.000 0.351 61 Y C 0.178 175.998 175.900 -0.134 0.000 1.266 61 Y CA 0.427 58.484 58.100 -0.072 0.000 1.487 61 Y CB 0.761 39.188 38.460 -0.056 0.000 1.365 61 Y HN 0.689 nan 8.280 nan 0.000 0.642 62 I N 4.257 124.416 120.570 -0.685 0.000 2.503 62 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 62 I C -0.733 175.130 176.117 -0.423 0.000 1.059 62 I CA 0.189 61.205 61.300 -0.473 0.000 1.081 62 I CB 1.364 39.130 38.000 -0.389 0.000 1.210 62 I HN 0.679 nan 8.210 nan 0.000 0.450 63 T N 3.571 118.021 114.554 -0.173 0.000 2.888 63 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 63 T C 1.000 175.662 174.700 -0.063 0.000 1.063 63 T CA -0.117 61.948 62.100 -0.058 0.000 1.010 63 T CB 1.219 70.147 68.868 0.099 0.000 1.214 63 T HN 0.680 nan 8.240 nan 0.000 0.533 64 E N 1.038 121.221 120.200 -0.029 0.000 2.331 64 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 64 E C 1.171 177.777 176.600 0.010 0.000 1.008 64 E CA 1.125 57.514 56.400 -0.017 0.000 0.843 64 E CB -0.341 29.353 29.700 -0.010 0.000 0.761 64 E HN 0.461 nan 8.360 nan 0.000 0.507 65 N N 1.299 120.011 118.700 0.020 0.000 2.247 65 N HA -0.128 4.612 4.740 -0.000 0.000 0.189 65 N C 0.749 176.321 175.510 0.103 0.000 1.009 65 N CA 1.681 54.764 53.050 0.055 0.000 0.872 65 N CB -0.219 38.301 38.487 0.054 0.000 0.980 65 N HN 0.509 nan 8.380 nan 0.000 0.436 66 M N -1.846 117.787 119.600 0.055 0.000 2.190 66 M HA 0.463 4.943 4.480 -0.000 0.000 0.312 66 M C -0.689 175.661 176.300 0.083 0.000 0.990 66 M CA -0.467 54.918 55.300 0.142 0.000 0.927 66 M CB 2.190 34.698 32.600 -0.153 0.000 1.571 66 M HN -0.257 nan 8.290 nan 0.000 0.427 67 V N 2.562 122.562 119.914 0.144 0.000 3.261 67 V HA 0.211 4.331 4.120 -0.000 0.000 0.212 67 V C 1.894 178.015 176.094 0.045 0.000 1.381 67 V CA 1.158 63.490 62.300 0.053 0.000 1.322 67 V CB 0.233 32.067 31.823 0.018 0.000 1.188 67 V HN 0.998 nan 8.190 nan 0.000 0.520 68 G N 0.177 108.974 108.800 -0.004 0.000 2.534 68 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 68 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 68 G C 0.630 175.493 174.900 -0.062 0.000 1.128 68 G CA 0.330 45.383 45.100 -0.077 0.000 0.784 68 G HN 0.516 nan 8.290 nan 0.000 0.542 69 H N 0.537 119.707 119.070 0.165 0.000 2.607 69 H HA 0.241 4.797 4.556 -0.000 0.000 0.367 69 H C 0.211 175.673 175.328 0.224 0.000 1.181 69 H CA -0.049 56.133 56.048 0.223 0.000 1.402 69 H CB 0.866 30.878 29.762 0.417 0.000 1.474 69 H HN -0.002 nan 8.280 nan 0.000 0.596 70 K N 1.611 122.214 120.400 0.339 0.000 2.107 70 K HA 0.143 4.463 4.320 -0.000 0.000 0.251 70 K C 1.320 178.102 176.600 0.302 0.000 1.012 70 K CA -0.560 55.888 56.287 0.267 0.000 0.920 70 K CB 0.777 33.411 32.500 0.223 0.000 1.033 70 K HN 0.481 nan 8.250 nan 0.000 0.478 71 L N 1.222 122.575 121.223 0.216 0.000 2.711 71 L HA -0.009 4.331 4.340 -0.000 0.000 0.242 71 L C 1.493 178.477 176.870 0.190 0.000 1.153 71 L CA 0.533 55.491 54.840 0.196 0.000 0.898 71 L CB -0.400 41.725 42.059 0.110 0.000 1.044 71 L HN 0.804 nan 8.230 nan 0.000 0.437 72 G N -1.299 107.608 108.800 0.179 0.000 2.850 72 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.211 72 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.211 72 G C 1.287 176.219 174.900 0.053 0.000 1.124 72 G CA -0.203 44.967 45.100 0.116 0.000 0.769 72 G HN 0.284 nan 8.290 nan 0.000 0.535 73 E N -0.069 120.145 120.200 0.024 0.000 2.216 73 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 73 E C 0.328 176.691 176.600 -0.395 0.000 0.988 73 E CA 0.412 56.674 56.400 -0.229 0.000 0.834 73 E CB -0.036 29.429 29.700 -0.392 0.000 0.772 73 E HN 0.509 nan 8.360 nan 0.000 0.479 74 F N 0.543 120.484 119.950 -0.014 0.000 2.916 74 F HA 0.363 4.890 4.527 -0.000 0.000 0.294 74 F C 0.112 175.902 175.800 -0.016 0.000 1.189 74 F CA -0.396 57.587 58.000 -0.027 0.000 1.369 74 F CB 0.872 39.856 39.000 -0.028 0.000 0.961 74 F HN -0.182 nan 8.300 nan 0.000 0.508 75 A N 1.410 124.274 122.820 0.073 0.000 2.550 75 A HA 0.521 4.841 4.320 -0.000 0.000 0.282 75 A C -2.816 174.763 177.584 -0.009 0.000 1.071 75 A CA -1.313 50.747 52.037 0.037 0.000 0.838 75 A CB 0.687 19.712 19.000 0.042 0.000 1.361 75 A HN -0.032 nan 8.150 nan 0.000 0.408 76 P HA 0.135 nan 4.420 nan 0.000 0.267 76 P C 0.943 178.219 177.300 -0.039 0.000 1.205 76 P CA 0.375 63.455 63.100 -0.034 0.000 0.765 76 P CB 1.037 32.719 31.700 -0.031 0.000 0.828 77 T N 1.312 115.846 114.554 -0.034 0.000 2.976 77 T HA 0.083 4.433 4.350 -0.000 0.000 0.257 77 T C 0.839 175.523 174.700 -0.027 0.000 1.051 77 T CA 0.322 62.402 62.100 -0.032 0.000 1.141 77 T CB 0.074 68.933 68.868 -0.016 0.000 0.881 77 T HN 0.342 nan 8.240 nan 0.000 0.461 78 R N 1.306 121.795 120.500 -0.018 0.000 2.732 78 R HA 0.623 4.963 4.340 -0.000 0.000 0.278 78 R C -0.757 175.546 176.300 0.006 0.000 0.976 78 R CA -0.637 55.461 56.100 -0.003 0.000 0.963 78 R CB 1.450 31.752 30.300 0.004 0.000 1.150 78 R HN 0.114 nan 8.270 nan 0.000 0.478 79 T N 1.379 115.954 114.554 0.035 0.000 2.928 79 T HA 0.169 4.519 4.350 -0.000 0.000 0.284 79 T C -0.490 174.306 174.700 0.159 0.000 1.008 79 T CA -0.334 61.805 62.100 0.065 0.000 1.057 79 T CB 0.458 69.360 68.868 0.055 0.000 1.018 79 T HN 0.767 nan 8.240 nan 0.000 0.493 80 Y N 0.810 121.100 120.300 -0.016 0.000 3.535 80 Y HA -0.216 4.334 4.550 -0.000 0.000 0.220 80 Y C -0.331 175.560 175.900 -0.014 0.000 1.477 80 Y CA -0.507 57.584 58.100 -0.013 0.000 1.658 80 Y CB -1.664 36.789 38.460 -0.011 0.000 1.552 80 Y HN 0.574 nan 8.280 nan 0.000 0.596 81 R N 1.363 121.764 120.500 -0.164 0.000 2.738 81 R HA 0.756 5.096 4.340 -0.000 0.000 0.268 81 R C 0.985 177.111 176.300 -0.289 0.000 1.062 81 R CA 0.584 56.558 56.100 -0.211 0.000 1.158 81 R CB 0.709 30.943 30.300 -0.109 0.000 1.046 81 R HN 0.856 nan 8.270 nan 0.000 0.493 82 G N 0.000 108.654 108.800 -0.244 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925