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 2gc7_1_O DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.233 176.300 -0.112 0.000 2.045 1 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 1 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 2 K N 0.484 120.777 120.400 -0.179 0.000 2.361 2 K HA 0.672 4.992 4.320 -0.000 0.000 0.194 2 K C -0.030 176.369 176.600 -0.335 0.000 1.032 2 K CA 0.623 56.774 56.287 -0.226 0.000 1.048 2 K CB 1.704 34.003 32.500 -0.335 0.000 0.842 2 K HN 0.282 nan 8.250 nan 0.000 0.526 3 A N 0.517 123.112 122.820 -0.374 0.000 2.599 3 A HA 0.420 4.740 4.320 -0.000 0.000 0.294 3 A C -0.682 176.690 177.584 -0.354 0.000 1.055 3 A CA -0.600 51.156 52.037 -0.468 0.000 0.683 3 A CB 1.150 19.613 19.000 -0.894 0.000 1.278 3 A HN 0.040 nan 8.150 nan 0.000 0.412 4 T N -0.860 113.512 114.554 -0.304 0.000 2.945 4 T HA 0.699 5.049 4.350 -0.000 0.000 0.286 4 T C -0.785 173.771 174.700 -0.241 0.000 1.025 4 T CA -0.432 61.536 62.100 -0.221 0.000 1.039 4 T CB 0.614 69.389 68.868 -0.153 0.000 1.068 4 T HN 0.612 nan 8.240 nan 0.000 0.497 5 I N 4.875 125.335 120.570 -0.184 0.000 2.371 5 I HA 0.355 4.525 4.170 -0.000 0.000 0.282 5 I C -1.612 174.420 176.117 -0.141 0.000 1.031 5 I CA -2.236 58.954 61.300 -0.182 0.000 1.180 5 I CB 1.192 39.129 38.000 -0.106 0.000 1.336 5 I HN 0.537 nan 8.210 nan 0.000 0.467 6 P HA -0.065 nan 4.420 nan 0.000 0.212 6 P C -0.045 177.189 177.300 -0.111 0.000 1.178 6 P CA 1.201 64.218 63.100 -0.139 0.000 0.915 6 P CB 0.271 31.872 31.700 -0.165 0.000 0.788 7 S N -0.591 115.057 115.700 -0.087 0.000 2.501 7 S HA 0.173 4.643 4.470 -0.000 0.000 0.301 7 S C 0.822 175.501 174.600 0.131 0.000 1.096 7 S CA -0.608 57.600 58.200 0.012 0.000 1.063 7 S CB 1.493 64.729 63.200 0.059 0.000 1.042 7 S HN 0.054 nan 8.310 nan 0.000 0.494 8 E N 1.230 121.506 120.200 0.128 0.000 2.170 8 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 8 E C 0.099 176.820 176.600 0.202 0.000 0.981 8 E CA 0.583 57.079 56.400 0.161 0.000 0.830 8 E CB 0.211 29.955 29.700 0.073 0.000 0.775 8 E HN 0.396 nan 8.360 nan 0.000 0.470 9 S N 1.515 117.326 115.700 0.184 0.000 2.593 9 S HA 0.438 4.908 4.470 -0.000 0.000 0.297 9 S C -2.466 172.300 174.600 0.276 0.000 1.112 9 S CA -1.309 56.990 58.200 0.164 0.000 1.043 9 S CB 1.796 65.060 63.200 0.106 0.000 1.054 9 S HN -0.105 nan 8.310 nan 0.000 0.516 10 P HA 0.304 nan 4.420 nan 0.000 0.269 10 P C -0.934 176.513 177.300 0.246 0.000 1.209 10 P CA -0.198 63.028 63.100 0.211 0.000 0.776 10 P CB 0.221 31.956 31.700 0.059 0.000 0.876 11 F N -0.385 119.630 119.950 0.109 0.000 2.611 11 F HA 0.829 5.356 4.527 0.000 0.000 0.324 11 F C -0.265 175.578 175.800 0.072 0.000 1.061 11 F CA -2.241 55.803 58.000 0.074 0.000 0.954 11 F CB 0.291 39.328 39.000 0.062 0.000 1.301 11 F HN 0.277 nan 8.300 nan 0.000 0.482 12 A N 0.696 123.622 122.820 0.177 0.000 2.531 12 A HA 0.474 4.794 4.320 -0.000 0.000 0.236 12 A C 1.254 178.864 177.584 0.044 0.000 1.062 12 A CA 0.102 52.184 52.037 0.075 0.000 0.760 12 A CB -0.309 18.757 19.000 0.109 0.000 0.995 12 A HN 1.514 nan 8.150 nan 0.000 0.501 13 A N 2.119 124.924 122.820 -0.026 0.000 2.125 13 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 13 A C 2.200 179.830 177.584 0.077 0.000 1.156 13 A CA 1.937 53.964 52.037 -0.016 0.000 0.671 13 A CB -0.693 18.299 19.000 -0.013 0.000 0.794 13 A HN 1.605 nan 8.150 nan 0.000 0.459 14 A N 0.247 123.121 122.820 0.091 0.000 1.898 14 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 14 A C 1.747 179.407 177.584 0.126 0.000 1.181 14 A CA 1.369 53.461 52.037 0.092 0.000 0.620 14 A CB -0.451 18.594 19.000 0.074 0.000 0.819 14 A HN 0.610 nan 8.150 nan 0.000 0.442 15 E N -0.022 120.297 120.200 0.198 0.000 2.510 15 E HA 0.007 4.357 4.350 -0.000 0.000 0.202 15 E C -0.416 176.310 176.600 0.210 0.000 1.072 15 E CA -0.027 56.489 56.400 0.193 0.000 0.883 15 E CB -0.186 29.654 29.700 0.233 0.000 0.818 15 E HN 0.366 nan 8.360 nan 0.000 0.548 16 V N 1.978 122.045 119.914 0.256 0.000 2.455 16 V HA 0.151 4.271 4.120 -0.000 0.000 0.273 16 V C 0.440 176.600 176.094 0.111 0.000 1.045 16 V CA -0.512 61.923 62.300 0.225 0.000 0.976 16 V CB 0.948 32.890 31.823 0.197 0.000 0.993 16 V HN 0.133 nan 8.190 nan 0.000 0.475 17 A N 4.026 126.893 122.820 0.078 0.000 2.513 17 A HA 0.067 4.387 4.320 -0.000 0.000 0.274 17 A C 0.482 178.090 177.584 0.040 0.000 1.115 17 A CA -0.280 51.783 52.037 0.043 0.000 0.792 17 A CB -0.485 18.529 19.000 0.025 0.000 1.053 17 A HN 0.839 nan 8.150 nan 0.000 0.515 18 D N 2.642 123.063 120.400 0.036 0.000 2.738 18 D HA 0.309 4.949 4.640 -0.000 0.000 0.226 18 D C 1.111 177.423 176.300 0.020 0.000 1.070 18 D CA 1.712 55.729 54.000 0.029 0.000 1.153 18 D CB -0.225 40.591 40.800 0.027 0.000 1.141 18 D HN 0.778 nan 8.370 nan 0.000 0.459 19 G N -0.748 108.062 108.800 0.017 0.000 4.782 19 G HA2 0.308 4.268 3.960 -0.000 0.000 0.221 19 G HA3 0.308 4.268 3.960 -0.000 0.000 0.221 19 G C 0.091 174.994 174.900 0.005 0.000 0.706 19 G CA 0.058 45.163 45.100 0.009 0.000 1.108 19 G HN 0.504 nan 8.290 nan 0.000 0.722 20 A N 0.165 122.989 122.820 0.008 0.000 2.288 20 A HA 0.843 5.163 4.320 -0.000 0.000 0.328 20 A C 0.255 177.829 177.584 -0.017 0.000 1.123 20 A CA -0.814 51.223 52.037 0.000 0.000 0.861 20 A CB 0.681 19.689 19.000 0.014 0.000 1.272 20 A HN 0.462 nan 8.150 nan 0.000 0.490 21 I N 1.286 121.835 120.570 -0.035 0.000 2.671 21 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 21 I C -0.671 175.382 176.117 -0.106 0.000 1.148 21 I CA 0.399 61.656 61.300 -0.072 0.000 1.386 21 I CB -0.211 37.733 38.000 -0.092 0.000 1.406 21 I HN 0.161 nan 8.210 nan 0.000 0.540 22 V N 7.379 127.234 119.914 -0.099 0.000 2.735 22 V HA 0.405 4.525 4.120 -0.000 0.000 0.310 22 V C -0.156 175.862 176.094 -0.127 0.000 1.061 22 V CA -0.695 61.539 62.300 -0.110 0.000 0.913 22 V CB 2.483 34.286 31.823 -0.034 0.000 1.005 22 V HN 0.362 nan 8.190 nan 0.000 0.428 23 V N 3.365 123.172 119.914 -0.179 0.000 2.349 23 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 23 V C -0.465 175.693 176.094 0.106 0.000 1.014 23 V CA -0.733 61.516 62.300 -0.085 0.000 0.826 23 V CB 1.403 33.060 31.823 -0.276 0.000 1.009 23 V HN 0.831 nan 8.190 nan 0.000 0.431 24 D N 4.614 125.085 120.400 0.119 0.000 2.345 24 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 24 D C -0.171 176.248 176.300 0.198 0.000 1.108 24 D CA 0.232 54.318 54.000 0.143 0.000 0.894 24 D CB 2.142 42.995 40.800 0.089 0.000 1.203 24 D HN 0.351 nan 8.370 nan 0.000 0.430 25 I N 1.341 122.018 120.570 0.179 0.000 2.382 25 I HA 0.555 4.725 4.170 -0.000 0.000 0.286 25 I C -0.053 176.086 176.117 0.037 0.000 1.002 25 I CA -0.468 60.890 61.300 0.098 0.000 1.135 25 I CB 1.507 39.572 38.000 0.109 0.000 1.288 25 I HN 0.295 nan 8.210 nan 0.000 0.448 26 A N 4.417 127.224 122.820 -0.021 0.000 2.608 26 A HA 0.686 5.006 4.320 -0.000 0.000 0.292 26 A C -0.295 177.277 177.584 -0.020 0.000 1.066 26 A CA -0.731 51.312 52.037 0.010 0.000 0.676 26 A CB 1.276 20.297 19.000 0.035 0.000 1.277 26 A HN 0.523 nan 8.150 nan 0.000 0.413 27 K N 0.810 121.218 120.400 0.012 0.000 3.077 27 K HA -0.141 4.179 4.320 -0.000 0.000 0.264 27 K C 0.290 176.878 176.600 -0.020 0.000 1.008 27 K CA 1.160 57.451 56.287 0.006 0.000 0.740 27 K CB -1.540 30.963 32.500 0.005 0.000 1.273 27 K HN 1.325 nan 8.250 nan 0.000 0.477 28 M N -2.260 117.313 119.600 -0.046 0.000 2.537 28 M HA -0.290 4.190 4.480 -0.000 0.000 0.205 28 M C -0.008 176.168 176.300 -0.206 0.000 0.450 28 M CA 2.055 57.290 55.300 -0.108 0.000 0.553 28 M CB -2.375 30.257 32.600 0.052 0.000 2.046 28 M HN 0.578 nan 8.290 nan 0.000 0.797 29 K N -2.008 118.208 120.400 -0.306 0.000 2.607 29 K HA 0.606 4.926 4.320 -0.000 0.000 0.287 29 K C -1.459 174.964 176.600 -0.295 0.000 0.996 29 K CA -0.989 55.121 56.287 -0.296 0.000 0.876 29 K CB 1.315 33.763 32.500 -0.087 0.000 1.496 29 K HN -0.100 nan 8.250 nan 0.000 0.415 30 Y N 2.204 122.507 120.300 0.005 0.000 2.425 30 Y HA 0.141 4.691 4.550 0.000 0.000 0.347 30 Y C 1.177 177.126 175.900 0.081 0.000 0.976 30 Y CA -0.488 57.673 58.100 0.101 0.000 1.190 30 Y CB 1.124 39.696 38.460 0.187 0.000 1.136 30 Y HN 0.653 nan 8.280 nan 0.000 0.517 31 E N 1.461 121.779 120.200 0.197 0.000 2.171 31 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 31 E C 0.042 176.715 176.600 0.123 0.000 0.997 31 E CA 1.151 57.625 56.400 0.123 0.000 0.810 31 E CB 0.023 29.778 29.700 0.092 0.000 0.738 31 E HN 0.470 nan 8.360 nan 0.000 0.467 32 T N 2.942 117.589 114.554 0.154 0.000 3.053 32 T HA 0.168 4.518 4.350 -0.000 0.000 0.363 32 T C -1.742 173.050 174.700 0.154 0.000 1.239 32 T CA -1.284 60.886 62.100 0.116 0.000 1.071 32 T CB 1.919 70.830 68.868 0.071 0.000 1.089 32 T HN 0.010 nan 8.240 nan 0.000 0.527 33 P HA -0.022 nan 4.420 nan 0.000 0.221 33 P C 0.314 177.660 177.300 0.076 0.000 1.150 33 P CA 0.863 64.033 63.100 0.116 0.000 0.800 33 P CB 0.695 32.447 31.700 0.088 0.000 0.787 34 E N 0.125 120.371 120.200 0.077 0.000 3.108 34 E HA 0.259 4.609 4.350 -0.000 0.000 0.228 34 E C -0.720 175.914 176.600 0.057 0.000 1.176 34 E CA -0.528 55.901 56.400 0.049 0.000 0.881 34 E CB 0.116 29.866 29.700 0.084 0.000 1.354 34 E HN 0.079 nan 8.360 nan 0.000 0.400 35 L N 3.354 124.577 121.223 -0.001 0.000 2.416 35 L HA 0.238 4.577 4.340 -0.000 0.000 0.272 35 L C -0.331 176.443 176.870 -0.160 0.000 1.161 35 L CA -0.004 54.818 54.840 -0.031 0.000 0.845 35 L CB 0.529 42.535 42.059 -0.088 0.000 1.119 35 L HN 0.518 nan 8.230 nan 0.000 0.464 36 H N 4.004 123.033 119.070 -0.069 0.000 2.589 36 H HA 0.484 5.040 4.556 -0.000 0.000 0.335 36 H C -0.587 174.692 175.328 -0.083 0.000 1.019 36 H CA -0.424 55.580 56.048 -0.073 0.000 1.213 36 H CB 1.885 31.618 29.762 -0.048 0.000 1.472 36 H HN 0.439 nan 8.280 nan 0.000 0.508 37 V N 0.558 120.451 119.914 -0.035 0.000 3.156 37 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 37 V C -0.795 175.292 176.094 -0.013 0.000 1.234 37 V CA -1.134 61.143 62.300 -0.038 0.000 1.065 37 V CB 2.339 34.104 31.823 -0.098 0.000 1.088 37 V HN 0.375 nan 8.190 nan 0.000 0.451 38 K N 0.383 120.786 120.400 0.005 0.000 2.166 38 K HA 0.732 5.052 4.320 -0.000 0.000 0.245 38 K C -0.802 175.826 176.600 0.048 0.000 0.967 38 K CA -0.765 55.536 56.287 0.025 0.000 0.863 38 K CB 1.806 34.320 32.500 0.022 0.000 1.107 38 K HN 0.662 nan 8.250 nan 0.000 0.436 39 V N 2.075 122.026 119.914 0.062 0.000 2.644 39 V HA 0.158 4.278 4.120 -0.000 0.000 0.305 39 V C 1.513 177.648 176.094 0.067 0.000 1.053 39 V CA 1.786 64.138 62.300 0.086 0.000 1.186 39 V CB -0.073 31.794 31.823 0.073 0.000 0.895 39 V HN 1.001 nan 8.190 nan 0.000 0.490 40 G N 3.435 112.283 108.800 0.080 0.000 2.254 40 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 40 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 40 G C -0.011 174.921 174.900 0.053 0.000 1.003 40 G CA 0.027 45.156 45.100 0.050 0.000 0.622 40 G HN 0.673 nan 8.290 nan 0.000 0.507 41 D N 1.236 121.678 120.400 0.070 0.000 2.400 41 D HA 0.477 5.117 4.640 -0.000 0.000 0.238 41 D C 0.283 176.641 176.300 0.096 0.000 1.157 41 D CA 0.896 54.930 54.000 0.058 0.000 0.889 41 D CB 0.902 41.721 40.800 0.032 0.000 1.199 41 D HN 0.090 nan 8.370 nan 0.000 0.436 42 T N 1.370 115.955 114.554 0.051 0.000 2.893 42 T HA 0.296 4.646 4.350 -0.000 0.000 0.324 42 T C -0.009 174.700 174.700 0.016 0.000 1.082 42 T CA -0.614 61.515 62.100 0.049 0.000 0.983 42 T CB 0.657 69.528 68.868 0.005 0.000 1.005 42 T HN -0.016 nan 8.240 nan 0.000 0.475 43 V N 4.214 124.152 119.914 0.040 0.000 2.555 43 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 43 V C 0.663 176.620 176.094 -0.228 0.000 1.044 43 V CA -0.131 62.056 62.300 -0.187 0.000 1.026 43 V CB 1.025 32.640 31.823 -0.347 0.000 0.981 43 V HN 0.836 nan 8.190 nan 0.000 0.480 44 T N 5.226 119.621 114.554 -0.265 0.000 2.815 44 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 44 T C -0.613 174.014 174.700 -0.123 0.000 1.000 44 T CA -0.298 61.761 62.100 -0.070 0.000 0.958 44 T CB 0.580 69.486 68.868 0.063 0.000 0.944 44 T HN 0.587 nan 8.240 nan 0.000 0.442 45 W N 3.977 125.329 121.300 0.085 0.000 2.365 45 W HA 0.582 5.242 4.660 -0.000 0.000 0.316 45 W C -0.341 176.217 176.519 0.064 0.000 1.164 45 W CA -0.880 56.526 57.345 0.101 0.000 1.204 45 W CB 0.741 30.287 29.460 0.143 0.000 1.213 45 W HN 0.419 nan 8.180 nan 0.000 0.539 46 I N 3.272 123.995 120.570 0.255 0.000 2.499 46 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 46 I C -0.118 176.097 176.117 0.163 0.000 1.048 46 I CA -0.869 60.514 61.300 0.138 0.000 1.062 46 I CB 1.886 39.923 38.000 0.063 0.000 1.238 46 I HN 0.228 nan 8.210 nan 0.000 0.426 47 N N 4.457 123.240 118.700 0.137 0.000 2.422 47 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 47 N C 0.420 175.995 175.510 0.107 0.000 1.063 47 N CA -0.153 52.989 53.050 0.153 0.000 0.959 47 N CB 0.897 39.483 38.487 0.165 0.000 1.087 47 N HN 0.352 nan 8.380 nan 0.000 0.483 48 R N 1.151 121.714 120.500 0.106 0.000 2.334 48 R HA 0.185 4.525 4.340 -0.000 0.000 0.216 48 R C -0.268 176.075 176.300 0.071 0.000 0.905 48 R CA 0.173 56.318 56.100 0.076 0.000 1.064 48 R CB -0.082 30.257 30.300 0.065 0.000 1.046 48 R HN 0.768 nan 8.270 nan 0.000 0.508 49 E N -2.302 117.955 120.200 0.095 0.000 2.392 49 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 49 E C -0.022 176.610 176.600 0.055 0.000 0.924 49 E CA -0.511 55.934 56.400 0.076 0.000 0.784 49 E CB 1.307 31.064 29.700 0.095 0.000 1.292 49 E HN -0.128 nan 8.360 nan 0.000 0.447 50 A N 1.425 124.261 122.820 0.028 0.000 1.933 50 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 50 A C 1.310 178.876 177.584 -0.031 0.000 1.175 50 A CA 1.192 53.231 52.037 0.003 0.000 0.628 50 A CB -0.562 18.439 19.000 0.002 0.000 0.814 50 A HN 0.650 nan 8.150 nan 0.000 0.444 51 M N 1.319 120.890 119.600 -0.048 0.000 2.474 51 M HA 0.195 4.675 4.480 -0.000 0.000 0.352 51 M C -2.685 173.398 176.300 -0.362 0.000 1.690 51 M CA -2.369 52.835 55.300 -0.160 0.000 1.112 51 M CB -0.095 32.422 32.600 -0.139 0.000 2.062 51 M HN -0.106 nan 8.290 nan 0.000 0.461 52 P HA 0.112 nan 4.420 nan 0.000 0.268 52 P C -1.201 175.844 177.300 -0.425 0.000 1.205 52 P CA 0.473 63.426 63.100 -0.245 0.000 0.771 52 P CB 0.480 32.100 31.700 -0.133 0.000 0.858 53 H N 1.436 120.517 119.070 0.018 0.000 2.977 53 H HA 0.495 5.051 4.556 -0.000 0.000 0.350 53 H C -0.118 175.186 175.328 -0.040 0.000 1.238 53 H CA -0.388 55.662 56.048 0.004 0.000 1.124 53 H CB 2.322 32.107 29.762 0.038 0.000 1.866 53 H HN 0.496 nan 8.280 nan 0.000 0.550 54 N N -0.644 118.111 118.700 0.091 0.000 3.277 54 N HA 0.299 5.039 4.740 -0.000 0.000 0.278 54 N C -1.385 174.080 175.510 -0.075 0.000 1.544 54 N CA -0.513 52.502 53.050 -0.058 0.000 0.869 54 N CB 1.589 39.981 38.487 -0.158 0.000 1.584 54 N HN 0.341 nan 8.380 nan 0.000 0.564 55 V N -2.541 117.220 119.914 -0.255 0.000 2.555 55 V HA 0.660 4.780 4.120 -0.000 0.000 0.302 55 V C -0.728 175.210 176.094 -0.261 0.000 1.038 55 V CA -0.550 61.511 62.300 -0.399 0.000 0.887 55 V CB 1.181 32.442 31.823 -0.937 0.000 0.991 55 V HN 0.950 nan 8.190 nan 0.000 0.434 56 H N 4.047 122.815 119.070 -0.504 0.000 2.924 56 H HA 0.658 5.214 4.556 -0.000 0.000 0.333 56 H C -2.042 173.040 175.328 -0.409 0.000 0.979 56 H CA -0.916 54.884 56.048 -0.412 0.000 1.326 56 H CB 1.525 30.916 29.762 -0.619 0.000 1.600 56 H HN 0.661 nan 8.280 nan 0.000 0.520 57 F N 5.368 125.479 119.950 0.268 0.000 2.427 57 F HA 0.219 4.746 4.527 0.000 0.000 0.346 57 F C 0.309 176.282 175.800 0.289 0.000 1.120 57 F CA -0.892 57.244 58.000 0.226 0.000 1.033 57 F CB 1.342 40.423 39.000 0.134 0.000 1.126 57 F HN 0.288 nan 8.300 nan 0.000 0.462 58 V N 1.081 121.198 119.914 0.339 0.000 3.096 58 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 58 V C 0.647 176.877 176.094 0.227 0.000 1.088 58 V CA -1.303 61.157 62.300 0.267 0.000 1.129 58 V CB 0.249 32.159 31.823 0.146 0.000 1.014 58 V HN 0.969 nan 8.190 nan 0.000 0.486 59 A N 2.885 125.810 122.820 0.176 0.000 2.587 59 A HA 0.467 4.787 4.320 -0.000 0.000 0.235 59 A C 1.570 179.219 177.584 0.109 0.000 1.044 59 A CA 0.624 52.733 52.037 0.120 0.000 0.754 59 A CB -0.939 18.115 19.000 0.090 0.000 0.968 59 A HN 2.883 nan 8.150 nan 0.000 0.509 60 G N 0.575 109.429 108.800 0.090 0.000 2.141 60 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.231 60 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.231 60 G C 0.501 175.473 174.900 0.120 0.000 0.984 60 G CA 0.493 45.645 45.100 0.088 0.000 0.660 60 G HN 1.305 nan 8.290 nan 0.000 0.525 61 V N -0.086 119.913 119.914 0.141 0.000 2.870 61 V HA 0.327 4.447 4.120 -0.000 0.000 0.232 61 V C 2.244 178.381 176.094 0.072 0.000 1.161 61 V CA 1.202 63.626 62.300 0.207 0.000 1.204 61 V CB -0.206 31.819 31.823 0.337 0.000 1.003 61 V HN 0.216 nan 8.190 nan 0.000 0.499 62 L N 0.321 121.501 121.223 -0.072 0.000 2.629 62 L HA 0.530 4.870 4.340 -0.000 0.000 0.230 62 L C 0.803 177.556 176.870 -0.194 0.000 1.151 62 L CA 0.740 55.393 54.840 -0.312 0.000 0.924 62 L CB -0.203 41.549 42.059 -0.512 0.000 1.137 62 L HN 0.591 nan 8.230 nan 0.000 0.457 63 G N -0.235 108.519 108.800 -0.076 0.000 2.398 63 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.251 63 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.251 63 G C -0.252 174.648 174.900 -0.001 0.000 1.277 63 G CA -0.269 44.803 45.100 -0.047 0.000 0.927 63 G HN -0.095 nan 8.290 nan 0.000 0.477 64 E N -0.054 120.146 120.200 -0.000 0.000 2.364 64 E HA 0.522 4.872 4.350 -0.000 0.000 0.196 64 E C 1.249 177.863 176.600 0.023 0.000 0.990 64 E CA 1.104 57.515 56.400 0.018 0.000 0.886 64 E CB 0.293 30.001 29.700 0.013 0.000 0.866 64 E HN 0.935 nan 8.360 nan 0.000 0.493 65 A N 0.563 123.389 122.820 0.010 0.000 2.309 65 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 65 A C 0.128 177.731 177.584 0.031 0.000 1.165 65 A CA -0.054 51.992 52.037 0.015 0.000 0.821 65 A CB 0.706 19.703 19.000 -0.005 0.000 1.102 65 A HN 0.257 nan 8.150 nan 0.000 0.500 66 A N 1.736 124.592 122.820 0.059 0.000 2.445 66 A HA 0.515 4.835 4.320 -0.000 0.000 0.242 66 A C -0.094 177.523 177.584 0.054 0.000 1.075 66 A CA -0.159 51.944 52.037 0.110 0.000 0.777 66 A CB 0.112 19.211 19.000 0.165 0.000 1.013 66 A HN 1.169 nan 8.150 nan 0.000 0.493 67 L N 1.914 123.198 121.223 0.103 0.000 2.294 67 L HA 0.425 4.765 4.340 -0.000 0.000 0.283 67 L C -0.403 176.445 176.870 -0.035 0.000 1.015 67 L CA -0.401 54.459 54.840 0.035 0.000 0.831 67 L CB 0.933 43.010 42.059 0.029 0.000 1.217 67 L HN 0.736 nan 8.230 nan 0.000 0.420 68 K N 4.726 125.007 120.400 -0.198 0.000 2.360 68 K HA 0.323 4.643 4.320 -0.000 0.000 0.235 68 K C 0.451 176.892 176.600 -0.265 0.000 1.077 68 K CA -0.415 55.648 56.287 -0.375 0.000 1.035 68 K CB 1.117 33.361 32.500 -0.426 0.000 1.623 68 K HN 0.726 nan 8.250 nan 0.000 0.462 69 G N 3.391 112.038 108.800 -0.255 0.000 2.670 69 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.233 69 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.233 69 G C -2.020 172.591 174.900 -0.482 0.000 1.251 69 G CA -0.752 44.048 45.100 -0.499 0.000 0.849 69 G HN 0.259 nan 8.290 nan 0.000 0.588 70 P HA 0.109 nan 4.420 nan 0.000 0.272 70 P C -0.148 176.988 177.300 -0.273 0.000 1.230 70 P CA -0.361 62.542 63.100 -0.329 0.000 0.788 70 P CB 0.745 32.293 31.700 -0.253 0.000 0.949 71 M N 2.103 121.602 119.600 -0.168 0.000 2.188 71 M HA 0.248 4.728 4.480 -0.000 0.000 0.354 71 M C 0.462 176.712 176.300 -0.083 0.000 1.342 71 M CA 0.368 55.596 55.300 -0.120 0.000 1.117 71 M CB -0.369 32.169 32.600 -0.103 0.000 1.670 71 M HN 0.345 nan 8.290 nan 0.000 0.466 72 M N 3.132 122.704 119.600 -0.047 0.000 2.209 72 M HA 0.338 4.818 4.480 -0.000 0.000 0.355 72 M C 0.411 176.708 176.300 -0.004 0.000 1.171 72 M CA -0.263 55.030 55.300 -0.012 0.000 1.069 72 M CB 1.514 34.133 32.600 0.032 0.000 1.622 72 M HN 0.485 nan 8.290 nan 0.000 0.459 73 K N 1.323 121.719 120.400 -0.007 0.000 2.399 73 K HA 0.363 4.683 4.320 -0.000 0.000 0.247 73 K C -0.196 176.411 176.600 0.013 0.000 1.036 73 K CA -0.886 55.398 56.287 -0.006 0.000 0.977 73 K CB 0.763 33.258 32.500 -0.008 0.000 1.272 73 K HN 0.493 nan 8.250 nan 0.000 0.501 74 K N 1.714 122.123 120.400 0.015 0.000 2.489 74 K HA -0.125 4.195 4.320 -0.000 0.000 0.278 74 K C -0.540 176.073 176.600 0.020 0.000 1.000 74 K CA 0.659 56.962 56.287 0.027 0.000 1.012 74 K CB 0.274 32.788 32.500 0.023 0.000 0.903 74 K HN 0.445 nan 8.250 nan 0.000 0.485 75 E N 1.139 121.354 120.200 0.024 0.000 2.637 75 E HA -0.236 4.114 4.350 -0.000 0.000 0.265 75 E C -1.068 175.523 176.600 -0.015 0.000 1.073 75 E CA 1.025 57.432 56.400 0.012 0.000 0.778 75 E CB -1.404 28.305 29.700 0.015 0.000 1.362 75 E HN 0.688 nan 8.360 nan 0.000 0.413 76 Q N -0.934 118.850 119.800 -0.026 0.000 2.348 76 Q HA 0.803 5.143 4.340 -0.000 0.000 0.271 76 Q C -0.322 175.590 176.000 -0.146 0.000 1.067 76 Q CA -0.288 55.463 55.803 -0.085 0.000 0.839 76 Q CB 2.420 31.132 28.738 -0.042 0.000 1.354 76 Q HN 0.197 nan 8.270 nan 0.000 0.447 77 A N 1.344 123.926 122.820 -0.396 0.000 2.430 77 A HA 0.776 5.096 4.320 -0.000 0.000 0.300 77 A C -2.073 175.274 177.584 -0.395 0.000 1.124 77 A CA -0.436 51.316 52.037 -0.475 0.000 0.766 77 A CB 1.483 20.015 19.000 -0.779 0.000 1.328 77 A HN 0.658 nan 8.150 nan 0.000 0.424 78 Y N 0.200 120.431 120.300 -0.115 0.000 2.479 78 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 78 Y C -0.494 175.637 175.900 0.386 0.000 1.055 78 Y CA -0.531 57.680 58.100 0.185 0.000 1.023 78 Y CB 2.086 40.629 38.460 0.139 0.000 1.287 78 Y HN 0.712 nan 8.280 nan 0.000 0.447 79 S N 5.103 120.716 115.700 -0.146 0.000 2.638 79 S HA 0.836 5.306 4.470 -0.000 0.000 0.302 79 S C -1.556 172.869 174.600 -0.292 0.000 1.096 79 S CA -0.886 57.281 58.200 -0.055 0.000 0.953 79 S CB 1.845 65.087 63.200 0.070 0.000 1.107 79 S HN 0.578 nan 8.310 nan 0.000 0.503 80 L N 1.569 122.750 121.223 -0.071 0.000 2.580 80 L HA 0.348 4.688 4.340 -0.000 0.000 0.266 80 L C -0.935 175.803 176.870 -0.219 0.000 0.955 80 L CA -0.456 54.245 54.840 -0.233 0.000 0.886 80 L CB 2.272 44.175 42.059 -0.259 0.000 1.263 80 L HN 0.571 nan 8.230 nan 0.000 0.406 81 T N 3.079 117.480 114.554 -0.255 0.000 2.723 81 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 81 T C -0.281 174.287 174.700 -0.220 0.000 0.925 81 T CA -0.053 61.974 62.100 -0.120 0.000 1.030 81 T CB -0.163 68.647 68.868 -0.096 0.000 0.905 81 T HN 0.070 nan 8.240 nan 0.000 0.502 82 F N 3.115 123.028 119.950 -0.060 0.000 2.438 82 F HA 0.273 4.800 4.527 -0.000 0.000 0.360 82 F C 1.645 177.434 175.800 -0.018 0.000 1.118 82 F CA -0.947 57.023 58.000 -0.049 0.000 1.164 82 F CB 0.486 39.511 39.000 0.042 0.000 1.131 82 F HN 0.449 nan 8.300 nan 0.000 0.527 83 T N -0.286 114.301 114.554 0.054 0.000 3.255 83 T HA 0.545 4.895 4.350 -0.000 0.000 0.243 83 T C -0.477 174.266 174.700 0.072 0.000 1.057 83 T CA -0.546 61.582 62.100 0.048 0.000 1.121 83 T CB -0.228 68.631 68.868 -0.015 0.000 1.104 83 T HN 0.563 nan 8.240 nan 0.000 0.571 84 E N 0.509 120.805 120.200 0.160 0.000 2.649 84 E HA 0.528 4.878 4.350 -0.000 0.000 0.308 84 E C -1.026 175.744 176.600 0.283 0.000 1.017 84 E CA -0.392 56.121 56.400 0.188 0.000 0.848 84 E CB 1.184 30.991 29.700 0.177 0.000 1.240 84 E HN 0.515 nan 8.360 nan 0.000 0.421 85 A N 2.377 125.301 122.820 0.174 0.000 2.425 85 A HA 0.800 5.120 4.320 -0.000 0.000 0.249 85 A C 0.664 178.288 177.584 0.065 0.000 1.084 85 A CA 0.914 53.017 52.037 0.110 0.000 0.781 85 A CB 0.247 19.281 19.000 0.057 0.000 1.019 85 A HN 1.172 nan 8.150 nan 0.000 0.490 86 G N -0.104 108.624 108.800 -0.119 0.000 2.359 86 G HA2 0.413 4.373 3.960 -0.000 0.000 0.314 86 G HA3 0.413 4.373 3.960 -0.000 0.000 0.314 86 G C -0.739 173.706 174.900 -0.758 0.000 1.364 86 G CA -0.351 44.536 45.100 -0.356 0.000 0.978 86 G HN 0.957 nan 8.290 nan 0.000 0.615 87 T N 1.117 115.291 114.554 -0.634 0.000 2.749 87 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 87 T C -1.186 173.219 174.700 -0.492 0.000 0.970 87 T CA 0.113 61.911 62.100 -0.502 0.000 0.980 87 T CB 0.590 69.331 68.868 -0.212 0.000 0.924 87 T HN 0.399 nan 8.240 nan 0.000 0.456 88 Y N 1.805 122.212 120.300 0.179 0.000 2.388 88 Y HA 0.406 4.956 4.550 -0.000 0.000 0.328 88 Y C 0.189 176.342 175.900 0.422 0.000 0.963 88 Y CA -1.779 56.530 58.100 0.349 0.000 1.240 88 Y CB 0.358 39.125 38.460 0.512 0.000 1.118 88 Y HN 0.562 nan 8.280 nan 0.000 0.484 89 D N 2.779 123.426 120.400 0.412 0.000 2.304 89 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 89 D C -0.632 175.772 176.300 0.175 0.000 1.089 89 D CA 0.252 54.385 54.000 0.222 0.000 0.910 89 D CB 0.809 41.663 40.800 0.089 0.000 1.199 89 D HN 0.484 nan 8.370 nan 0.000 0.426 90 Y N -1.783 118.381 120.300 -0.228 0.000 2.705 90 Y HA 0.627 5.177 4.550 -0.000 0.000 0.332 90 Y C -0.870 174.874 175.900 -0.260 0.000 1.221 90 Y CA -1.148 56.611 58.100 -0.568 0.000 1.059 90 Y CB 1.202 38.781 38.460 -1.467 0.000 1.298 90 Y HN 0.553 nan 8.280 nan 0.000 0.459 91 H N -0.621 118.300 119.070 -0.249 0.000 2.933 91 H HA 0.542 5.098 4.556 -0.000 0.000 0.310 91 H C -1.589 173.765 175.328 0.043 0.000 1.351 91 H CA -1.243 54.737 56.048 -0.114 0.000 1.137 91 H CB 1.504 31.163 29.762 -0.172 0.000 1.853 91 H HN 1.078 nan 8.280 nan 0.000 0.539 92 C N 2.321 121.650 119.300 0.049 0.000 2.273 92 C HA 0.280 4.740 4.460 -0.000 0.000 0.328 92 C C 1.877 176.846 174.990 -0.035 0.000 1.275 92 C CA 0.459 59.466 59.018 -0.019 0.000 1.704 92 C CB -0.413 27.333 27.740 0.010 0.000 2.326 92 C HN 0.879 nan 8.230 nan 0.000 0.517 93 T N 6.140 120.646 114.554 -0.080 0.000 2.565 93 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 93 T C -0.632 174.059 174.700 -0.015 0.000 1.082 93 T CA 2.664 64.798 62.100 0.057 0.000 1.173 93 T CB -0.957 67.926 68.868 0.025 0.000 0.864 93 T HN 0.813 nan 8.240 nan 0.000 0.425 94 P HA -0.018 nan 4.420 nan 0.000 0.229 94 P C -0.308 176.861 177.300 -0.218 0.000 1.160 94 P CA 1.104 64.035 63.100 -0.282 0.000 0.777 94 P CB -0.172 31.240 31.700 -0.480 0.000 0.814 95 H N 0.882 119.898 119.070 -0.090 0.000 2.317 95 H HA 0.232 4.788 4.556 -0.000 0.000 0.231 95 H C -1.642 173.370 175.328 -0.526 0.000 1.442 95 H CA -2.152 53.623 56.048 -0.456 0.000 1.336 95 H CB 0.684 30.027 29.762 -0.699 0.000 1.533 95 H HN 0.087 nan 8.280 nan 0.000 0.522 96 P HA -0.228 nan 4.420 nan 0.000 0.224 96 P C 0.901 178.167 177.300 -0.056 0.000 1.142 96 P CA 1.003 64.080 63.100 -0.039 0.000 0.778 96 P CB -0.174 31.503 31.700 -0.038 0.000 0.764 97 F N -2.577 117.403 119.950 0.051 0.000 2.780 97 F HA 0.291 4.818 4.527 0.000 0.000 0.299 97 F C 1.194 176.999 175.800 0.009 0.000 1.146 97 F CA -0.446 57.561 58.000 0.012 0.000 1.428 97 F CB -1.242 37.760 39.000 0.003 0.000 1.115 97 F HN -0.287 nan 8.300 nan 0.000 0.583 98 M N 2.395 121.758 119.600 -0.395 0.000 2.094 98 M HA 0.357 4.837 4.480 -0.000 0.000 0.348 98 M C -0.484 175.818 176.300 0.003 0.000 1.267 98 M CA 0.316 55.456 55.300 -0.268 0.000 1.125 98 M CB 0.856 33.137 32.600 -0.532 0.000 1.527 98 M HN 0.052 nan 8.290 nan 0.000 0.447 99 R N 1.208 121.744 120.500 0.060 0.000 2.803 99 R HA 0.866 5.206 4.340 -0.000 0.000 0.276 99 R C -0.203 176.033 176.300 -0.106 0.000 0.978 99 R CA -0.773 55.316 56.100 -0.019 0.000 0.939 99 R CB 2.387 32.644 30.300 -0.072 0.000 1.179 99 R HN 0.789 nan 8.270 nan 0.000 0.472 100 G N 0.676 109.024 108.800 -0.753 0.000 2.725 100 G HA2 0.544 4.504 3.960 -0.000 0.000 0.288 100 G HA3 0.544 4.504 3.960 -0.000 0.000 0.288 100 G C -1.688 172.759 174.900 -0.756 0.000 1.399 100 G CA -0.434 44.132 45.100 -0.890 0.000 0.859 100 G HN 0.381 nan 8.290 nan 0.000 0.479 101 K N -0.663 119.662 120.400 -0.125 0.000 2.527 101 K HA 0.651 4.971 4.320 -0.000 0.000 0.260 101 K C -1.889 174.843 176.600 0.219 0.000 0.937 101 K CA -0.643 55.705 56.287 0.102 0.000 0.826 101 K CB 2.778 35.275 32.500 -0.006 0.000 1.359 101 K HN 0.345 nan 8.250 nan 0.000 0.434 102 V N 3.260 123.289 119.914 0.192 0.000 2.482 102 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 102 V C -0.801 175.171 176.094 -0.202 0.000 1.026 102 V CA -0.914 61.364 62.300 -0.036 0.000 0.856 102 V CB 1.713 33.466 31.823 -0.117 0.000 1.001 102 V HN 0.523 nan 8.190 nan 0.000 0.424 103 V N 5.826 125.516 119.914 -0.372 0.000 2.370 103 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 103 V C -0.028 175.889 176.094 -0.295 0.000 1.029 103 V CA -0.536 61.522 62.300 -0.403 0.000 0.870 103 V CB 1.792 33.237 31.823 -0.629 0.000 0.984 103 V HN 0.609 nan 8.190 nan 0.000 0.451 104 V N 5.731 125.517 119.914 -0.213 0.000 2.350 104 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 104 V C 0.175 176.252 176.094 -0.029 0.000 1.028 104 V CA -0.466 61.786 62.300 -0.079 0.000 0.860 104 V CB 1.011 32.880 31.823 0.076 0.000 0.990 104 V HN 0.953 nan 8.190 nan 0.000 0.453 105 E N 0.000 120.203 120.200 0.004 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.414 56.400 0.024 0.000 0.976 105 E CB 0.000 29.729 29.700 0.048 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440