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 2v46_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 0.000 174.535 174.600 -0.108 0.000 1.055 4 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 4 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 5 L N 2.513 123.684 121.223 -0.085 0.000 2.827 5 L HA -0.119 4.221 4.340 -0.000 0.000 0.637 5 L C 0.468 177.377 176.870 0.065 0.000 1.007 5 L CA 0.821 55.662 54.840 0.001 0.000 1.336 5 L CB -0.242 41.845 42.059 0.046 0.000 1.826 5 L HN 0.591 nan 8.230 nan 0.000 0.871 6 K N 1.191 121.617 120.400 0.043 0.000 2.438 6 K HA 0.207 4.527 4.320 -0.000 0.000 0.206 6 K C 0.696 177.319 176.600 0.039 0.000 1.081 6 K CA -0.004 56.308 56.287 0.042 0.000 1.053 6 K CB 0.514 33.029 32.500 0.025 0.000 0.908 6 K HN 0.388 nan 8.250 nan 0.000 0.556 7 K N 0.867 121.293 120.400 0.044 0.000 2.646 7 K HA 0.397 4.717 4.320 -0.000 0.000 0.206 7 K C -0.118 176.513 176.600 0.053 0.000 1.069 7 K CA 0.065 56.375 56.287 0.039 0.000 1.067 7 K CB 1.450 33.967 32.500 0.028 0.000 0.807 7 K HN 0.403 nan 8.250 nan 0.000 0.482 8 G N -1.365 107.480 108.800 0.074 0.000 2.344 8 G HA2 0.186 4.146 3.960 -0.000 0.000 0.282 8 G HA3 0.186 4.146 3.960 -0.000 0.000 0.282 8 G C -1.444 173.535 174.900 0.132 0.000 1.281 8 G CA -0.645 44.507 45.100 0.087 0.000 0.877 8 G HN -0.152 nan 8.290 nan 0.000 0.494 9 V N 1.120 121.112 119.914 0.130 0.000 3.028 9 V HA 0.226 4.346 4.120 -0.000 0.000 0.418 9 V C 0.556 176.587 176.094 -0.105 0.000 1.433 9 V CA 0.310 62.657 62.300 0.078 0.000 1.543 9 V CB -0.304 31.474 31.823 -0.074 0.000 1.329 9 V HN 1.692 nan 8.190 nan 0.000 0.646 10 F N -0.424 119.533 119.950 0.010 0.000 2.373 10 F HA -0.199 4.328 4.527 -0.000 0.000 0.150 10 F C -0.081 175.728 175.800 0.015 0.000 1.113 10 F CA 0.457 58.467 58.000 0.017 0.000 0.753 10 F CB -1.566 37.449 39.000 0.023 0.000 0.571 10 F HN 0.186 nan 8.300 nan 0.000 0.805 11 V N 1.248 121.085 119.914 -0.127 0.000 2.644 11 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 11 V C 0.153 176.201 176.094 -0.076 0.000 1.053 11 V CA -0.640 61.557 62.300 -0.171 0.000 0.987 11 V CB 1.472 33.199 31.823 -0.160 0.000 1.006 11 V HN 0.356 nan 8.190 nan 0.000 0.472 12 D N 4.808 125.138 120.400 -0.116 0.000 2.365 12 D HA 0.209 4.849 4.640 -0.000 0.000 0.237 12 D C 0.936 177.084 176.300 -0.254 0.000 1.190 12 D CA -0.088 53.822 54.000 -0.150 0.000 0.867 12 D CB 1.048 41.701 40.800 -0.245 0.000 1.050 12 D HN 0.644 nan 8.370 nan 0.000 0.491 13 D N 2.789 123.154 120.400 -0.059 0.000 2.269 13 D HA -0.303 4.337 4.640 -0.000 0.000 0.191 13 D C 1.861 178.142 176.300 -0.031 0.000 1.007 13 D CA 1.604 55.603 54.000 -0.001 0.000 0.855 13 D CB -0.566 40.294 40.800 0.100 0.000 0.979 13 D HN 0.650 nan 8.370 nan 0.000 0.452 14 H N 1.666 120.740 119.070 0.007 0.000 2.272 14 H HA -0.185 4.371 4.556 -0.000 0.000 0.289 14 H C 2.402 177.732 175.328 0.003 0.000 1.100 14 H CA 1.155 57.207 56.048 0.007 0.000 1.209 14 H CB -1.177 28.595 29.762 0.016 0.000 1.348 14 H HN 0.131 nan 8.280 nan 0.000 0.481 15 L N 0.513 121.552 121.223 -0.306 0.000 1.991 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.221 15 L C 3.066 179.872 176.870 -0.105 0.000 1.079 15 L CA 1.375 56.112 54.840 -0.173 0.000 0.778 15 L CB -1.591 40.328 42.059 -0.233 0.000 0.893 15 L HN 0.233 nan 8.230 nan 0.000 0.437 16 L N -0.100 121.053 121.223 -0.118 0.000 2.064 16 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 16 L C 2.599 179.433 176.870 -0.061 0.000 1.077 16 L CA 1.745 56.535 54.840 -0.084 0.000 0.766 16 L CB -1.135 40.880 42.059 -0.073 0.000 0.890 16 L HN 0.418 nan 8.230 nan 0.000 0.435 17 E N 0.243 120.422 120.200 -0.036 0.000 2.045 17 E HA -0.316 4.034 4.350 -0.000 0.000 0.212 17 E C 1.625 178.202 176.600 -0.038 0.000 1.039 17 E CA 1.924 58.312 56.400 -0.021 0.000 0.860 17 E CB -0.028 29.677 29.700 0.008 0.000 0.776 17 E HN 0.236 nan 8.360 nan 0.000 0.467 18 K N -0.396 119.981 120.400 -0.038 0.000 2.643 18 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 18 K C 1.057 177.593 176.600 -0.106 0.000 1.027 18 K CA 0.352 56.605 56.287 -0.056 0.000 1.033 18 K CB 0.328 32.805 32.500 -0.039 0.000 0.827 18 K HN 0.110 nan 8.250 nan 0.000 0.500 19 V N -1.233 118.611 119.914 -0.116 0.000 3.359 19 V HA 0.053 4.173 4.120 -0.000 0.000 0.245 19 V C 1.450 177.458 176.094 -0.144 0.000 1.247 19 V CA 0.274 62.465 62.300 -0.181 0.000 1.145 19 V CB -0.063 31.674 31.823 -0.143 0.000 0.906 19 V HN 0.122 nan 8.190 nan 0.000 0.464 20 L N 0.931 122.102 121.223 -0.086 0.000 2.202 20 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 20 L C 2.544 179.384 176.870 -0.049 0.000 1.083 20 L CA 1.480 56.286 54.840 -0.056 0.000 0.790 20 L CB -0.475 41.561 42.059 -0.039 0.000 0.942 20 L HN 0.502 nan 8.230 nan 0.000 0.452 21 E N 0.655 120.825 120.200 -0.050 0.000 2.216 21 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 21 E C 2.248 178.818 176.600 -0.050 0.000 0.988 21 E CA 0.524 56.901 56.400 -0.039 0.000 0.834 21 E CB -0.214 29.467 29.700 -0.031 0.000 0.772 21 E HN 0.296 nan 8.360 nan 0.000 0.479 22 L N 1.877 123.050 121.223 -0.084 0.000 2.201 22 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 22 L C 1.335 178.155 176.870 -0.084 0.000 1.105 22 L CA 1.685 56.459 54.840 -0.109 0.000 0.775 22 L CB -1.086 40.846 42.059 -0.211 0.000 0.913 22 L HN 0.175 nan 8.230 nan 0.000 0.440 23 N N 0.773 119.431 118.700 -0.070 0.000 2.627 23 N HA -0.024 4.716 4.740 -0.000 0.000 0.196 23 N C 0.442 175.946 175.510 -0.010 0.000 1.268 23 N CA 0.573 53.608 53.050 -0.024 0.000 0.904 23 N CB -0.104 38.372 38.487 -0.018 0.000 1.016 23 N HN 0.382 nan 8.380 nan 0.000 0.448 24 A N 0.669 123.479 122.820 -0.017 0.000 3.015 24 A HA 0.272 4.592 4.320 -0.000 0.000 0.293 24 A C 0.395 177.978 177.584 -0.001 0.000 1.572 24 A CA -0.434 51.598 52.037 -0.009 0.000 1.274 24 A CB -0.417 18.576 19.000 -0.012 0.000 1.156 24 A HN 0.404 nan 8.150 nan 0.000 0.562 25 K N 0.283 120.687 120.400 0.007 0.000 3.341 25 K HA -0.175 4.145 4.320 -0.000 0.000 0.305 25 K C 0.623 177.237 176.600 0.022 0.000 1.270 25 K CA 0.693 56.988 56.287 0.013 0.000 0.897 25 K CB -1.992 30.513 32.500 0.008 0.000 1.264 25 K HN 2.185 nan 8.250 nan 0.000 0.468 26 G N 0.879 109.695 108.800 0.026 0.000 2.402 26 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.206 26 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.206 26 G C 0.295 175.214 174.900 0.031 0.000 0.637 26 G CA 0.610 45.738 45.100 0.047 0.000 0.974 26 G HN 0.318 nan 8.290 nan 0.000 0.308 27 E N 1.218 121.421 120.200 0.004 0.000 2.040 27 E HA 0.321 4.671 4.350 -0.000 0.000 0.205 27 E C 1.107 177.717 176.600 0.016 0.000 0.936 27 E CA 0.920 57.322 56.400 0.004 0.000 0.900 27 E CB 0.079 29.772 29.700 -0.012 0.000 0.889 27 E HN 0.485 nan 8.360 nan 0.000 0.503 28 K N 0.002 120.403 120.400 0.003 0.000 2.498 28 K HA 0.273 4.593 4.320 -0.000 0.000 0.254 28 K C -0.084 176.523 176.600 0.012 0.000 0.933 28 K CA -0.517 55.783 56.287 0.021 0.000 0.806 28 K CB 1.716 34.225 32.500 0.015 0.000 1.301 28 K HN 0.069 nan 8.250 nan 0.000 0.432 29 R N 0.650 121.187 120.500 0.061 0.000 2.325 29 R HA 0.190 4.530 4.340 -0.000 0.000 0.214 29 R C 0.775 177.095 176.300 0.033 0.000 0.961 29 R CA -0.027 56.114 56.100 0.068 0.000 1.086 29 R CB -0.593 29.816 30.300 0.181 0.000 1.037 29 R HN 0.380 nan 8.270 nan 0.000 0.493 30 L N 1.833 123.066 121.223 0.016 0.000 2.505 30 L HA 0.274 4.614 4.340 -0.000 0.000 0.279 30 L C -0.611 176.250 176.870 -0.015 0.000 1.211 30 L CA 0.074 54.917 54.840 0.006 0.000 1.059 30 L CB -0.002 42.061 42.059 0.007 0.000 1.340 30 L HN 0.360 nan 8.230 nan 0.000 0.447 31 I N 3.764 124.318 120.570 -0.027 0.000 2.730 31 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 31 I C -1.065 174.997 176.117 -0.093 0.000 1.089 31 I CA -0.830 60.438 61.300 -0.053 0.000 1.041 31 I CB 1.875 39.840 38.000 -0.057 0.000 1.235 31 I HN 0.425 nan 8.210 nan 0.000 0.423 32 K N 3.387 123.708 120.400 -0.132 0.000 2.281 32 K HA 0.650 4.970 4.320 -0.000 0.000 0.242 32 K C -0.976 175.496 176.600 -0.214 0.000 0.971 32 K CA -0.676 55.444 56.287 -0.279 0.000 0.834 32 K CB 2.169 34.412 32.500 -0.429 0.000 1.181 32 K HN 0.592 nan 8.250 nan 0.000 0.435 33 T N -1.041 113.326 114.554 -0.311 0.000 2.864 33 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 33 T C -1.238 173.385 174.700 -0.128 0.000 1.166 33 T CA -0.500 61.535 62.100 -0.109 0.000 1.007 33 T CB 0.918 69.754 68.868 -0.053 0.000 1.219 33 T HN 0.716 nan 8.240 nan 0.000 0.506 34 W N 1.939 123.282 121.300 0.072 0.000 2.079 34 W HA 0.311 4.971 4.660 -0.000 0.000 0.285 34 W C 0.270 176.879 176.519 0.150 0.000 0.891 34 W CA -0.121 57.307 57.345 0.139 0.000 1.308 34 W CB 0.359 29.889 29.460 0.115 0.000 1.047 34 W HN 0.782 nan 8.180 nan 0.000 0.522 35 S N 0.782 116.652 115.700 0.283 0.000 2.594 35 S HA 0.389 4.859 4.470 -0.000 0.000 0.322 35 S C 0.666 175.352 174.600 0.144 0.000 1.085 35 S CA -0.668 57.660 58.200 0.212 0.000 1.116 35 S CB 1.392 64.690 63.200 0.164 0.000 0.979 35 S HN 0.327 nan 8.310 nan 0.000 0.465 36 R N 2.520 123.115 120.500 0.158 0.000 2.290 36 R HA 0.203 4.543 4.340 -0.000 0.000 0.197 36 R C 1.192 177.581 176.300 0.149 0.000 0.913 36 R CA -0.204 55.976 56.100 0.134 0.000 1.040 36 R CB -0.244 30.132 30.300 0.127 0.000 0.992 36 R HN 0.523 nan 8.270 nan 0.000 0.500 37 R N 1.813 122.416 120.500 0.172 0.000 2.120 37 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 37 R C 1.097 177.572 176.300 0.292 0.000 1.123 37 R CA 1.131 57.373 56.100 0.237 0.000 0.975 37 R CB -0.497 29.940 30.300 0.228 0.000 0.866 37 R HN 0.288 nan 8.270 nan 0.000 0.446 38 S N 0.179 115.947 115.700 0.114 0.000 2.587 38 S HA 0.106 4.576 4.470 -0.000 0.000 0.260 38 S C 0.214 174.667 174.600 -0.246 0.000 1.353 38 S CA -0.577 57.550 58.200 -0.123 0.000 0.995 38 S CB 0.961 64.100 63.200 -0.101 0.000 0.912 38 S HN 0.095 nan 8.310 nan 0.000 0.568 39 T N 1.474 115.732 114.554 -0.493 0.000 2.867 39 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 39 T C 0.579 175.160 174.700 -0.200 0.000 1.000 39 T CA -0.583 61.300 62.100 -0.363 0.000 1.042 39 T CB 0.421 68.969 68.868 -0.534 0.000 0.973 39 T HN 0.547 nan 8.240 nan 0.000 0.465 40 I N 2.107 122.611 120.570 -0.110 0.000 3.058 40 I HA -0.057 4.113 4.170 -0.000 0.000 0.299 40 I C 0.232 176.272 176.117 -0.128 0.000 1.238 40 I CA 0.104 61.340 61.300 -0.107 0.000 1.423 40 I CB 0.381 38.318 38.000 -0.105 0.000 1.330 40 I HN 0.274 nan 8.210 nan 0.000 0.589 41 V N 6.534 126.381 119.914 -0.111 0.000 2.368 41 V HA 0.192 4.311 4.120 -0.000 0.000 0.266 41 V C -2.133 173.911 176.094 -0.083 0.000 1.045 41 V CA -1.802 60.443 62.300 -0.092 0.000 0.899 41 V CB 0.515 32.300 31.823 -0.063 0.000 1.006 41 V HN 0.585 nan 8.190 nan 0.000 0.470 42 P HA -0.015 nan 4.420 nan 0.000 0.260 42 P C 0.918 178.182 177.300 -0.060 0.000 1.172 42 P CA 0.798 63.853 63.100 -0.075 0.000 0.760 42 P CB 0.377 32.038 31.700 -0.065 0.000 0.773 43 E N 2.485 122.641 120.200 -0.073 0.000 5.171 43 E HA -0.292 4.058 4.350 -0.000 0.000 0.184 43 E C 0.610 177.162 176.600 -0.079 0.000 1.101 43 E CA 1.707 58.064 56.400 -0.071 0.000 2.026 43 E CB -1.186 28.491 29.700 -0.040 0.000 1.810 43 E HN 0.341 nan 8.360 nan 0.000 0.414 44 M N 1.587 121.175 119.600 -0.019 0.000 2.843 44 M HA 0.027 4.507 4.480 -0.000 0.000 0.201 44 M C 0.878 177.179 176.300 0.003 0.000 1.148 44 M CA 0.483 55.860 55.300 0.128 0.000 1.054 44 M CB -0.913 31.757 32.600 0.117 0.000 1.810 44 M HN 0.232 nan 8.290 nan 0.000 0.464 45 V N -2.683 117.090 119.914 -0.236 0.000 3.596 45 V HA 0.797 4.917 4.120 -0.000 0.000 0.288 45 V C 1.487 177.208 176.094 -0.621 0.000 1.021 45 V CA -0.231 61.854 62.300 -0.358 0.000 1.020 45 V CB 0.016 31.655 31.823 -0.307 0.000 1.243 45 V HN 0.583 nan 8.190 nan 0.000 0.433 46 G N -0.134 108.247 108.800 -0.698 0.000 2.205 46 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.269 46 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.269 46 G C 0.189 174.824 174.900 -0.441 0.000 0.977 46 G CA 0.864 45.513 45.100 -0.752 0.000 0.652 46 G HN 1.282 nan 8.290 nan 0.000 0.539 47 H N 1.499 120.436 119.070 -0.221 0.000 2.628 47 H HA 0.398 4.954 4.556 -0.000 0.000 0.250 47 H C 1.205 176.474 175.328 -0.098 0.000 1.442 47 H CA 0.161 56.150 56.048 -0.098 0.000 1.282 47 H CB -0.231 29.476 29.762 -0.091 0.000 1.487 47 H HN 0.491 nan 8.280 nan 0.000 0.544 48 T N 0.529 115.134 114.554 0.085 0.000 2.906 48 T HA 0.177 4.527 4.350 -0.000 0.000 0.329 48 T C 0.458 175.172 174.700 0.023 0.000 1.091 48 T CA -0.090 62.049 62.100 0.066 0.000 1.127 48 T CB 0.301 69.255 68.868 0.144 0.000 1.035 48 T HN 0.253 nan 8.240 nan 0.000 0.547 49 I N 0.692 121.258 120.570 -0.007 0.000 2.686 49 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 49 I C 0.008 176.104 176.117 -0.035 0.000 1.114 49 I CA -1.319 59.960 61.300 -0.034 0.000 1.038 49 I CB 2.010 39.980 38.000 -0.050 0.000 1.238 49 I HN 0.892 nan 8.210 nan 0.000 0.420 50 A N 5.017 127.788 122.820 -0.081 0.000 2.880 50 A HA 0.675 4.995 4.320 -0.000 0.000 0.328 50 A C -0.147 177.351 177.584 -0.144 0.000 1.440 50 A CA -0.503 51.486 52.037 -0.081 0.000 1.068 50 A CB -0.423 18.511 19.000 -0.110 0.000 1.163 50 A HN 0.493 nan 8.150 nan 0.000 0.510 51 V N 2.143 122.036 119.914 -0.035 0.000 2.811 51 V HA 0.071 4.191 4.120 -0.000 0.000 0.302 51 V C 0.554 176.712 176.094 0.106 0.000 1.063 51 V CA -0.117 62.179 62.300 -0.007 0.000 1.088 51 V CB 0.412 32.260 31.823 0.041 0.000 0.982 51 V HN 0.734 nan 8.190 nan 0.000 0.485 52 Y N 3.142 123.400 120.300 -0.071 0.000 2.356 52 Y HA 0.329 4.879 4.550 -0.000 0.000 0.341 52 Y C 1.202 177.107 175.900 0.009 0.000 1.343 52 Y CA -0.769 57.310 58.100 -0.034 0.000 1.570 52 Y CB 0.895 39.245 38.460 -0.183 0.000 1.558 52 Y HN 0.835 nan 8.280 nan 0.000 0.557 53 N N -1.771 116.378 118.700 -0.920 0.000 1.890 53 N HA 0.169 4.909 4.740 -0.000 0.000 0.221 53 N C 0.627 175.728 175.510 -0.682 0.000 1.445 53 N CA 0.294 53.014 53.050 -0.550 0.000 0.703 53 N CB 0.224 38.536 38.487 -0.292 0.000 1.071 53 N HN 0.881 nan 8.380 nan 0.000 0.582 54 G N 1.102 109.060 108.800 -1.404 0.000 2.234 54 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.235 54 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.235 54 G C 0.664 175.376 174.900 -0.313 0.000 0.997 54 G CA 0.990 45.761 45.100 -0.549 0.000 0.623 54 G HN 0.436 nan 8.290 nan 0.000 0.514 55 K N 0.422 120.548 120.400 -0.458 0.000 2.344 55 K HA 0.439 4.759 4.320 -0.000 0.000 0.229 55 K C 0.948 177.581 176.600 0.054 0.000 1.112 55 K CA 1.502 57.722 56.287 -0.111 0.000 0.850 55 K CB 0.073 32.510 32.500 -0.106 0.000 1.311 55 K HN 0.768 nan 8.250 nan 0.000 0.448 56 Q N -0.653 119.136 119.800 -0.019 0.000 2.578 56 Q HA 0.317 4.657 4.340 -0.000 0.000 0.284 56 Q C -1.064 174.952 176.000 0.027 0.000 0.960 56 Q CA -1.047 54.783 55.803 0.045 0.000 0.809 56 Q CB 0.892 29.624 28.738 -0.010 0.000 1.462 56 Q HN 0.104 nan 8.270 nan 0.000 0.392 57 H N 0.196 119.344 119.070 0.130 0.000 2.895 57 H HA 0.354 4.910 4.556 -0.000 0.000 0.371 57 H C 0.185 175.512 175.328 -0.002 0.000 1.219 57 H CA 0.376 56.433 56.048 0.016 0.000 1.431 57 H CB 0.871 30.577 29.762 -0.094 0.000 1.414 57 H HN 0.559 nan 8.280 nan 0.000 0.617 58 V N -0.857 119.131 119.914 0.125 0.000 2.668 58 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 58 V C -2.765 173.362 176.094 0.055 0.000 1.071 58 V CA -2.242 60.100 62.300 0.070 0.000 0.894 58 V CB 2.213 34.066 31.823 0.051 0.000 1.008 58 V HN 0.541 nan 8.190 nan 0.000 0.425 59 P HA 0.216 nan 4.420 nan 0.000 0.271 59 P C -0.625 176.706 177.300 0.051 0.000 1.226 59 P CA 0.209 63.335 63.100 0.043 0.000 0.765 59 P CB 1.838 33.563 31.700 0.042 0.000 0.835 60 V N 6.502 126.443 119.914 0.044 0.000 2.439 60 V HA 0.174 4.294 4.120 -0.000 0.000 0.277 60 V C -1.037 175.070 176.094 0.022 0.000 1.008 60 V CA -1.036 61.284 62.300 0.034 0.000 0.846 60 V CB 0.516 32.343 31.823 0.007 0.000 1.031 60 V HN 0.397 nan 8.190 nan 0.000 0.441 61 Y N 7.327 127.592 120.300 -0.058 0.000 2.733 61 Y HA 0.264 4.814 4.550 -0.000 0.000 0.359 61 Y C 0.373 176.202 175.900 -0.117 0.000 1.242 61 Y CA -0.218 57.840 58.100 -0.070 0.000 1.715 61 Y CB 0.147 38.576 38.460 -0.052 0.000 1.365 61 Y HN 0.742 nan 8.280 nan 0.000 0.488 62 I N 4.990 125.294 120.570 -0.444 0.000 2.948 62 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 62 I C 0.271 176.012 176.117 -0.627 0.000 1.226 62 I CA 0.860 61.868 61.300 -0.487 0.000 1.413 62 I CB 0.640 38.420 38.000 -0.366 0.000 1.352 62 I HN 0.678 nan 8.210 nan 0.000 0.597 63 T N 3.845 118.151 114.554 -0.412 0.000 2.778 63 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 63 T C 0.602 175.191 174.700 -0.184 0.000 1.144 63 T CA 0.132 62.053 62.100 -0.299 0.000 1.010 63 T CB 1.052 69.821 68.868 -0.165 0.000 1.325 63 T HN 0.772 nan 8.240 nan 0.000 0.515 64 E N 1.001 121.130 120.200 -0.117 0.000 2.072 64 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 64 E C 1.311 177.900 176.600 -0.019 0.000 0.985 64 E CA 1.573 57.932 56.400 -0.069 0.000 0.801 64 E CB -0.336 29.335 29.700 -0.048 0.000 0.750 64 E HN 0.530 nan 8.360 nan 0.000 0.452 65 N N 1.645 120.348 118.700 0.004 0.000 2.069 65 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 65 N C 1.049 176.639 175.510 0.134 0.000 1.031 65 N CA 1.891 54.975 53.050 0.058 0.000 0.852 65 N CB -0.433 38.086 38.487 0.053 0.000 1.018 65 N HN 0.435 nan 8.380 nan 0.000 0.423 66 M N 0.330 119.995 119.600 0.108 0.000 3.237 66 M HA 0.247 4.727 4.480 -0.000 0.000 0.266 66 M C -0.042 176.360 176.300 0.169 0.000 1.456 66 M CA -0.233 55.221 55.300 0.257 0.000 1.593 66 M CB -0.095 32.459 32.600 -0.076 0.000 1.129 66 M HN -0.229 nan 8.290 nan 0.000 0.547 67 V N 2.321 122.341 119.914 0.176 0.000 2.154 67 V HA -0.066 4.054 4.120 -0.000 0.000 0.140 67 V C 1.607 177.548 176.094 -0.255 0.000 0.782 67 V CA 1.593 63.826 62.300 -0.112 0.000 1.259 67 V CB -0.852 30.874 31.823 -0.162 0.000 0.757 67 V HN 0.889 nan 8.190 nan 0.000 0.439 68 G N 0.877 109.411 108.800 -0.442 0.000 3.717 68 G HA2 0.221 4.181 3.960 -0.000 0.000 0.258 68 G HA3 0.221 4.181 3.960 -0.000 0.000 0.258 68 G C -0.032 174.671 174.900 -0.327 0.000 1.088 68 G CA -0.181 44.733 45.100 -0.309 0.000 1.737 68 G HN 0.621 nan 8.290 nan 0.000 0.648 69 H N 2.360 121.512 119.070 0.136 0.000 2.638 69 H HA 0.143 4.699 4.556 -0.000 0.000 0.303 69 H C 0.347 175.844 175.328 0.282 0.000 1.034 69 H CA -0.773 55.411 56.048 0.226 0.000 1.225 69 H CB 1.189 31.152 29.762 0.335 0.000 1.394 69 H HN 0.412 nan 8.280 nan 0.000 0.477 70 K N 2.899 123.452 120.400 0.255 0.000 2.558 70 K HA -0.157 4.163 4.320 -0.000 0.000 0.269 70 K C 0.747 177.523 176.600 0.292 0.000 0.999 70 K CA 0.136 56.541 56.287 0.198 0.000 1.103 70 K CB 0.752 33.377 32.500 0.208 0.000 0.800 70 K HN 0.584 nan 8.250 nan 0.000 0.475 71 L N 2.275 123.619 121.223 0.202 0.000 2.351 71 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 71 L C 2.449 179.461 176.870 0.236 0.000 1.127 71 L CA 1.536 56.511 54.840 0.225 0.000 0.786 71 L CB -0.671 41.447 42.059 0.099 0.000 0.914 71 L HN 0.994 nan 8.230 nan 0.000 0.443 72 G N -0.129 108.775 108.800 0.173 0.000 2.434 72 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 72 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 72 G C 1.292 176.213 174.900 0.034 0.000 1.202 72 G CA 0.322 45.486 45.100 0.106 0.000 0.788 72 G HN 0.418 nan 8.290 nan 0.000 0.539 73 E N -0.318 119.857 120.200 -0.041 0.000 2.448 73 E HA -0.101 4.249 4.350 -0.000 0.000 0.203 73 E C 0.725 176.983 176.600 -0.570 0.000 1.046 73 E CA 0.465 56.678 56.400 -0.311 0.000 0.871 73 E CB -0.177 29.254 29.700 -0.449 0.000 0.790 73 E HN 0.574 nan 8.360 nan 0.000 0.545 74 F N -0.641 119.322 119.950 0.022 0.000 2.698 74 F HA 0.347 4.874 4.527 -0.000 0.000 0.304 74 F C 0.296 176.101 175.800 0.007 0.000 1.108 74 F CA -0.358 57.649 58.000 0.012 0.000 1.263 74 F CB 1.195 40.205 39.000 0.016 0.000 1.013 74 F HN -0.189 nan 8.300 nan 0.000 0.532 75 A N 1.761 124.637 122.820 0.093 0.000 2.815 75 A HA 0.490 4.810 4.320 -0.000 0.000 0.318 75 A C -2.507 175.081 177.584 0.007 0.000 1.186 75 A CA -1.332 50.739 52.037 0.057 0.000 0.754 75 A CB -0.120 18.914 19.000 0.057 0.000 1.151 75 A HN -0.046 nan 8.150 nan 0.000 0.452 76 P HA -0.053 nan 4.420 nan 0.000 0.263 76 P C 1.006 178.291 177.300 -0.025 0.000 1.168 76 P CA 0.965 64.054 63.100 -0.018 0.000 0.759 76 P CB 0.761 32.453 31.700 -0.014 0.000 0.782 77 T N 2.209 116.750 114.554 -0.022 0.000 2.739 77 T HA 0.032 4.382 4.350 -0.000 0.000 0.246 77 T C 0.811 175.499 174.700 -0.019 0.000 1.058 77 T CA 0.261 62.345 62.100 -0.026 0.000 1.184 77 T CB -0.251 68.608 68.868 -0.014 0.000 0.887 77 T HN 0.273 nan 8.240 nan 0.000 0.408 78 R N 1.711 122.212 120.500 0.003 0.000 2.577 78 R HA 0.647 4.987 4.340 -0.000 0.000 0.269 78 R C -0.334 175.988 176.300 0.037 0.000 1.084 78 R CA -0.153 55.961 56.100 0.022 0.000 1.163 78 R CB 0.118 30.445 30.300 0.045 0.000 1.100 78 R HN 0.309 nan 8.270 nan 0.000 0.547 79 T N 1.693 116.281 114.554 0.057 0.000 2.786 79 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 79 T C -0.828 173.974 174.700 0.170 0.000 0.992 79 T CA -0.241 61.901 62.100 0.071 0.000 0.954 79 T CB 0.737 69.630 68.868 0.041 0.000 0.934 79 T HN 0.755 nan 8.240 nan 0.000 0.440 80 Y N 2.276 122.568 120.300 -0.013 0.000 3.032 80 Y HA -0.020 4.530 4.550 0.000 0.000 0.351 80 Y C 0.252 176.145 175.900 -0.011 0.000 0.910 80 Y CA -0.266 57.827 58.100 -0.011 0.000 0.881 80 Y CB -0.345 38.108 38.460 -0.011 0.000 1.334 80 Y HN 0.447 nan 8.280 nan 0.000 0.505 81 R N 2.220 122.580 120.500 -0.233 0.000 2.970 81 R HA 0.436 4.776 4.340 -0.000 0.000 0.283 81 R C 0.752 176.862 176.300 -0.316 0.000 0.974 81 R CA 1.353 57.272 56.100 -0.302 0.000 1.165 81 R CB -0.875 29.354 30.300 -0.119 0.000 1.112 81 R HN 0.732 nan 8.270 nan 0.000 0.486 82 G N 0.000 108.660 108.800 -0.234 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