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 2idt_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE XPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFQRG 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 0.000 176.266 176.300 -0.056 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 1 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 2 K N -0.268 120.081 120.400 -0.085 0.000 2.358 2 K HA 0.559 4.928 4.320 0.082 0.000 0.197 2 K C 0.031 176.480 176.600 -0.252 0.000 1.025 2 K CA 0.127 56.362 56.287 -0.086 0.000 1.104 2 K CB 1.089 33.606 32.500 0.028 0.000 0.855 2 K HN 0.408 nan 8.250 nan 0.000 0.531 3 A N 0.280 122.891 122.820 -0.349 0.000 2.572 3 A HA 0.554 4.923 4.320 0.082 0.000 0.295 3 A C -0.654 176.720 177.584 -0.350 0.000 1.072 3 A CA -0.804 50.931 52.037 -0.505 0.000 0.691 3 A CB 1.112 19.529 19.000 -0.971 0.000 1.291 3 A HN 0.092 nan 8.150 nan 0.000 0.404 4 T N -1.156 113.208 114.554 -0.317 0.000 2.940 4 T HA 0.758 5.157 4.350 0.082 0.000 0.288 4 T C -0.445 174.102 174.700 -0.254 0.000 1.033 4 T CA -0.524 61.441 62.100 -0.226 0.000 1.033 4 T CB 0.958 69.732 68.868 -0.156 0.000 1.079 4 T HN 0.497 nan 8.240 nan 0.000 0.496 5 I N 3.060 123.518 120.570 -0.188 0.000 2.371 5 I HA 0.279 4.498 4.170 0.082 0.000 0.282 5 I C -1.621 174.416 176.117 -0.134 0.000 1.031 5 I CA -2.357 58.834 61.300 -0.181 0.000 1.180 5 I CB 1.744 39.686 38.000 -0.097 0.000 1.336 5 I HN 0.528 nan 8.210 nan 0.000 0.467 6 P HA -0.102 nan 4.420 nan 0.000 0.216 6 P C 0.417 177.669 177.300 -0.079 0.000 1.150 6 P CA 1.019 64.048 63.100 -0.119 0.000 0.837 6 P CB 0.304 31.918 31.700 -0.144 0.000 0.786 7 S N -0.837 114.844 115.700 -0.031 0.000 2.672 7 S HA 0.176 4.695 4.470 0.082 0.000 0.291 7 S C 0.793 175.501 174.600 0.180 0.000 1.145 7 S CA -0.617 57.625 58.200 0.070 0.000 1.013 7 S CB 0.744 64.030 63.200 0.143 0.000 1.017 7 S HN -0.126 nan 8.310 nan 0.000 0.487 8 E N 2.131 122.419 120.200 0.146 0.000 2.268 8 E HA 0.033 4.432 4.350 0.082 0.000 0.195 8 E C 0.264 176.991 176.600 0.212 0.000 0.995 8 E CA 0.615 57.126 56.400 0.185 0.000 0.836 8 E CB 0.142 29.892 29.700 0.084 0.000 0.763 8 E HN 0.477 nan 8.360 nan 0.000 0.491 9 S N 1.048 116.865 115.700 0.196 0.000 2.681 9 S HA 0.440 4.959 4.470 0.082 0.000 0.299 9 S C -2.447 172.313 174.600 0.268 0.000 1.113 9 S CA -1.367 56.932 58.200 0.164 0.000 1.013 9 S CB 1.832 65.091 63.200 0.098 0.000 1.076 9 S HN -0.098 nan 8.310 nan 0.000 0.534 10 P HA 0.444 nan 4.420 nan 0.000 0.274 10 P C -0.968 176.432 177.300 0.166 0.000 1.246 10 P CA -0.360 62.802 63.100 0.103 0.000 0.795 10 P CB 0.277 31.968 31.700 -0.015 0.000 1.006 11 F N -2.139 117.873 119.950 0.104 0.000 2.692 11 F HA 0.831 5.407 4.527 0.081 0.000 0.320 11 F C -0.733 175.108 175.800 0.068 0.000 1.123 11 F CA -2.010 56.031 58.000 0.070 0.000 0.961 11 F CB 0.401 39.434 39.000 0.055 0.000 1.383 11 F HN 0.292 nan 8.300 nan 0.000 0.483 12 A N 0.710 123.679 122.820 0.250 0.000 2.425 12 A HA 0.557 4.926 4.320 0.082 0.000 0.249 12 A C 1.285 178.950 177.584 0.134 0.000 1.084 12 A CA 0.010 52.124 52.037 0.128 0.000 0.781 12 A CB 0.073 19.149 19.000 0.128 0.000 1.019 12 A HN 1.549 nan 8.150 nan 0.000 0.490 13 A N 2.302 125.154 122.820 0.054 0.000 1.986 13 A HA 0.033 4.402 4.320 0.082 0.000 0.220 13 A C 2.263 179.912 177.584 0.109 0.000 1.171 13 A CA 2.415 54.491 52.037 0.065 0.000 0.640 13 A CB -0.930 18.095 19.000 0.042 0.000 0.811 13 A HN 1.806 nan 8.150 nan 0.000 0.451 14 A N -0.506 122.374 122.820 0.101 0.000 2.125 14 A HA -0.107 4.262 4.320 0.082 0.000 0.219 14 A C 1.635 179.282 177.584 0.106 0.000 1.156 14 A CA 1.412 53.502 52.037 0.088 0.000 0.671 14 A CB -0.371 18.670 19.000 0.067 0.000 0.794 14 A HN 0.674 nan 8.150 nan 0.000 0.459 15 E N -0.492 119.812 120.200 0.173 0.000 2.463 15 E HA 0.165 4.564 4.350 0.082 0.000 0.193 15 E C 0.045 176.751 176.600 0.177 0.000 1.041 15 E CA -0.399 56.098 56.400 0.161 0.000 0.879 15 E CB 0.340 30.160 29.700 0.199 0.000 0.997 15 E HN 0.310 nan 8.360 nan 0.000 0.478 16 V N 1.721 121.778 119.914 0.239 0.000 2.694 16 V HA 0.084 4.253 4.120 0.082 0.000 0.306 16 V C 0.173 176.318 176.094 0.086 0.000 1.054 16 V CA -0.054 62.383 62.300 0.228 0.000 1.161 16 V CB 0.452 32.373 31.823 0.165 0.000 0.916 16 V HN 0.229 nan 8.190 nan 0.000 0.490 17 A N 5.513 128.359 122.820 0.043 0.000 2.407 17 A HA 0.346 4.716 4.320 0.082 0.000 0.248 17 A C 0.122 177.707 177.584 0.001 0.000 1.082 17 A CA -0.552 51.479 52.037 -0.010 0.000 0.785 17 A CB -0.008 18.966 19.000 -0.044 0.000 1.020 17 A HN 0.946 nan 8.150 nan 0.000 0.489 18 D N 0.787 121.182 120.400 -0.008 0.000 2.533 18 D HA 0.340 5.029 4.640 0.082 0.000 0.236 18 D C 1.391 177.685 176.300 -0.009 0.000 1.137 18 D CA 2.047 56.044 54.000 -0.006 0.000 0.867 18 D CB 0.489 41.283 40.800 -0.010 0.000 1.170 18 D HN 1.111 nan 8.370 nan 0.000 0.474 19 G N 1.209 110.006 108.800 -0.006 0.000 2.205 19 G HA2 -0.238 3.771 3.960 0.082 0.000 0.261 19 G HA3 -0.238 3.771 3.960 0.082 0.000 0.261 19 G C 0.588 175.481 174.900 -0.011 0.000 0.980 19 G CA 0.373 45.468 45.100 -0.008 0.000 0.632 19 G HN 0.901 nan 8.290 nan 0.000 0.533 20 A N 0.621 123.436 122.820 -0.009 0.000 2.483 20 A HA 0.530 4.900 4.320 0.082 0.000 0.238 20 A C 0.598 178.163 177.584 -0.032 0.000 1.070 20 A CA 0.395 52.422 52.037 -0.016 0.000 0.770 20 A CB 0.174 19.176 19.000 0.004 0.000 1.008 20 A HN 0.695 nan 8.150 nan 0.000 0.497 21 I N 3.194 123.727 120.570 -0.061 0.000 2.306 21 I HA 0.201 4.420 4.170 0.082 0.000 0.288 21 I C -0.028 176.001 176.117 -0.146 0.000 1.036 21 I CA -0.300 60.948 61.300 -0.086 0.000 1.221 21 I CB 0.368 38.313 38.000 -0.092 0.000 1.385 21 I HN 0.230 nan 8.210 nan 0.000 0.472 22 V N 7.513 127.363 119.914 -0.106 0.000 2.465 22 V HA 0.317 4.486 4.120 0.082 0.000 0.279 22 V C 0.297 176.305 176.094 -0.142 0.000 1.045 22 V CA -0.549 61.680 62.300 -0.118 0.000 0.938 22 V CB 2.114 33.914 31.823 -0.039 0.000 0.986 22 V HN 0.402 nan 8.190 nan 0.000 0.467 23 V N 4.493 124.270 119.914 -0.229 0.000 2.357 23 V HA 0.364 4.533 4.120 0.082 0.000 0.284 23 V C -0.204 175.923 176.094 0.055 0.000 1.018 23 V CA -0.820 61.404 62.300 -0.126 0.000 0.841 23 V CB 1.555 33.191 31.823 -0.312 0.000 0.991 23 V HN 0.801 nan 8.190 nan 0.000 0.437 24 D N 4.273 124.731 120.400 0.097 0.000 2.302 24 D HA 0.419 5.108 4.640 0.082 0.000 0.248 24 D C -0.151 176.257 176.300 0.181 0.000 1.094 24 D CA 0.111 54.185 54.000 0.123 0.000 0.897 24 D CB 2.035 42.881 40.800 0.077 0.000 1.200 24 D HN 0.367 nan 8.370 nan 0.000 0.429 25 I N 1.559 122.219 120.570 0.150 0.000 2.359 25 I HA 0.513 4.732 4.170 0.082 0.000 0.284 25 I C -0.050 176.054 176.117 -0.021 0.000 1.018 25 I CA -0.422 60.897 61.300 0.032 0.000 1.173 25 I CB 1.152 39.127 38.000 -0.041 0.000 1.326 25 I HN 0.221 nan 8.210 nan 0.000 0.462 26 A N 4.884 127.682 122.820 -0.037 0.000 2.574 26 A HA 0.727 5.096 4.320 0.082 0.000 0.297 26 A C -0.303 177.270 177.584 -0.019 0.000 1.062 26 A CA -0.704 51.332 52.037 -0.002 0.000 0.686 26 A CB 1.267 20.282 19.000 0.026 0.000 1.285 26 A HN 0.489 nan 8.150 nan 0.000 0.403 27 K N 1.517 121.916 120.400 -0.001 0.000 3.071 27 K HA -0.154 4.215 4.320 0.082 0.000 0.265 27 K C 0.364 176.951 176.600 -0.021 0.000 1.060 27 K CA 1.064 57.349 56.287 -0.002 0.000 0.767 27 K CB -1.838 30.664 32.500 0.003 0.000 1.241 27 K HN 1.431 nan 8.250 nan 0.000 0.486 28 M N -2.298 117.278 119.600 -0.039 0.000 2.576 28 M HA -0.276 4.253 4.480 0.082 0.000 0.200 28 M C -0.443 175.779 176.300 -0.132 0.000 0.487 28 M CA 1.594 56.855 55.300 -0.064 0.000 0.553 28 M CB -1.447 31.167 32.600 0.023 0.000 2.042 28 M HN 0.433 nan 8.290 nan 0.000 0.758 29 K N -1.234 119.050 120.400 -0.195 0.000 2.536 29 K HA 0.528 4.898 4.320 0.082 0.000 0.269 29 K C -1.000 175.472 176.600 -0.214 0.000 0.965 29 K CA -0.779 55.396 56.287 -0.187 0.000 0.860 29 K CB 1.554 34.036 32.500 -0.031 0.000 1.423 29 K HN -0.114 nan 8.250 nan 0.000 0.438 30 Y N 1.990 122.309 120.300 0.032 0.000 2.480 30 Y HA 0.018 4.605 4.550 0.062 0.000 0.341 30 Y C 1.364 177.323 175.900 0.098 0.000 1.031 30 Y CA 0.056 58.231 58.100 0.125 0.000 1.295 30 Y CB 0.406 39.004 38.460 0.229 0.000 1.162 30 Y HN 0.603 nan 8.280 nan 0.000 0.523 31 E N 1.430 121.762 120.200 0.221 0.000 2.347 31 E HA -0.054 4.345 4.350 0.082 0.000 0.196 31 E C -0.080 176.596 176.600 0.127 0.000 1.008 31 E CA 0.818 57.296 56.400 0.130 0.000 0.852 31 E CB 0.226 29.981 29.700 0.092 0.000 0.783 31 E HN 0.519 nan 8.360 nan 0.000 0.505 32 T N 2.694 117.344 114.554 0.160 0.000 3.154 32 T HA 0.145 4.544 4.350 0.082 0.000 0.381 32 T C -1.942 172.858 174.700 0.167 0.000 1.368 32 T CA -1.286 60.890 62.100 0.127 0.000 1.155 32 T CB 1.416 70.335 68.868 0.084 0.000 1.120 32 T HN 0.047 nan 8.240 nan 0.000 0.570 33 P HA 0.056 nan 4.420 nan 0.000 0.236 33 P C 0.159 177.497 177.300 0.063 0.000 1.177 33 P CA 0.558 63.731 63.100 0.121 0.000 0.773 33 P CB 0.683 32.442 31.700 0.097 0.000 0.878 34 E N 0.241 120.489 120.200 0.080 0.000 2.316 34 E HA 0.406 4.805 4.350 0.082 0.000 0.254 34 E C -1.732 174.923 176.600 0.091 0.000 0.902 34 E CA -0.884 55.552 56.400 0.061 0.000 0.801 34 E CB 0.983 30.728 29.700 0.075 0.000 1.270 34 E HN -0.134 nan 8.360 nan 0.000 0.414 35 L N 4.855 126.098 121.223 0.033 0.000 2.322 35 L HA 0.429 4.818 4.340 0.082 0.000 0.281 35 L C -1.320 175.494 176.870 -0.093 0.000 1.014 35 L CA -0.461 54.396 54.840 0.027 0.000 0.815 35 L CB 1.346 43.401 42.059 -0.005 0.000 1.247 35 L HN 0.590 nan 8.230 nan 0.000 0.421 36 H N 4.985 124.038 119.070 -0.028 0.000 2.504 36 H HA 0.652 5.237 4.556 0.047 0.000 0.322 36 H C -0.598 174.700 175.328 -0.049 0.000 1.055 36 H CA -0.400 55.627 56.048 -0.035 0.000 1.231 36 H CB 1.769 31.519 29.762 -0.020 0.000 1.417 36 H HN 0.591 nan 8.280 nan 0.000 0.472 37 V N 0.571 120.480 119.914 -0.007 0.000 3.167 37 V HA 0.594 4.763 4.120 0.082 0.000 0.310 37 V C -0.599 175.497 176.094 0.002 0.000 1.207 37 V CA -1.185 61.103 62.300 -0.019 0.000 1.059 37 V CB 2.559 34.335 31.823 -0.078 0.000 1.079 37 V HN 0.543 nan 8.190 nan 0.000 0.446 38 K N 0.575 120.984 120.400 0.016 0.000 2.166 38 K HA 0.719 5.088 4.320 0.082 0.000 0.245 38 K C -0.862 175.768 176.600 0.050 0.000 0.967 38 K CA -0.896 55.411 56.287 0.032 0.000 0.863 38 K CB 2.038 34.555 32.500 0.029 0.000 1.107 38 K HN 0.573 nan 8.250 nan 0.000 0.436 39 V N 1.940 121.891 119.914 0.061 0.000 2.644 39 V HA 0.020 4.189 4.120 0.082 0.000 0.305 39 V C 1.427 177.556 176.094 0.057 0.000 1.053 39 V CA 1.994 64.340 62.300 0.076 0.000 1.186 39 V CB 0.118 31.980 31.823 0.065 0.000 0.895 39 V HN 1.130 nan 8.190 nan 0.000 0.490 40 G N 3.637 112.474 108.800 0.063 0.000 2.213 40 G HA2 -0.186 3.823 3.960 0.082 0.000 0.236 40 G HA3 -0.186 3.823 3.960 0.082 0.000 0.236 40 G C -0.050 174.872 174.900 0.037 0.000 0.991 40 G CA 0.049 45.170 45.100 0.034 0.000 0.629 40 G HN 0.677 nan 8.290 nan 0.000 0.517 41 D N 1.335 121.773 120.400 0.063 0.000 2.372 41 D HA 0.515 5.204 4.640 0.082 0.000 0.243 41 D C 0.412 176.761 176.300 0.081 0.000 1.121 41 D CA 0.653 54.685 54.000 0.054 0.000 0.898 41 D CB 1.056 41.882 40.800 0.043 0.000 1.202 41 D HN 0.074 nan 8.370 nan 0.000 0.428 42 T N 1.313 115.887 114.554 0.032 0.000 2.749 42 T HA 0.359 4.758 4.350 0.082 0.000 0.287 42 T C 0.016 174.714 174.700 -0.002 0.000 0.970 42 T CA -0.610 61.498 62.100 0.014 0.000 0.980 42 T CB 0.947 69.800 68.868 -0.025 0.000 0.924 42 T HN -0.037 nan 8.240 nan 0.000 0.456 43 V N 4.241 124.157 119.914 0.004 0.000 2.439 43 V HA 0.471 4.640 4.120 0.082 0.000 0.282 43 V C 0.379 176.312 176.094 -0.269 0.000 1.039 43 V CA -0.558 61.616 62.300 -0.210 0.000 0.913 43 V CB 1.613 33.245 31.823 -0.319 0.000 0.983 43 V HN 0.939 nan 8.190 nan 0.000 0.460 44 T N 4.637 119.012 114.554 -0.299 0.000 2.809 44 T HA 0.384 4.783 4.350 0.082 0.000 0.284 44 T C -0.656 173.944 174.700 -0.166 0.000 0.992 44 T CA -0.314 61.733 62.100 -0.088 0.000 0.957 44 T CB 0.685 69.585 68.868 0.054 0.000 0.942 44 T HN 0.568 nan 8.240 nan 0.000 0.439 45 W N 3.578 124.919 121.300 0.068 0.000 2.376 45 W HA 0.573 5.282 4.660 0.082 0.000 0.322 45 W C -0.293 176.257 176.519 0.052 0.000 1.160 45 W CA -0.899 56.500 57.345 0.091 0.000 1.218 45 W CB 0.762 30.304 29.460 0.135 0.000 1.205 45 W HN 0.413 nan 8.180 nan 0.000 0.559 46 I N 3.331 124.046 120.570 0.242 0.000 2.447 46 I HA 0.059 4.278 4.170 0.082 0.000 0.287 46 I C -0.005 176.203 176.117 0.150 0.000 1.023 46 I CA -0.843 60.536 61.300 0.132 0.000 1.083 46 I CB 1.573 39.617 38.000 0.073 0.000 1.245 46 I HN 0.239 nan 8.210 nan 0.000 0.434 47 N N 5.736 124.516 118.700 0.134 0.000 2.430 47 N HA 0.172 4.961 4.740 0.082 0.000 0.265 47 N C 0.501 176.076 175.510 0.108 0.000 1.100 47 N CA -0.049 53.091 53.050 0.149 0.000 0.961 47 N CB 0.892 39.483 38.487 0.173 0.000 1.075 47 N HN 0.374 nan 8.380 nan 0.000 0.478 48 R N 1.889 122.450 120.500 0.102 0.000 2.393 48 R HA 0.250 4.639 4.340 0.082 0.000 0.244 48 R C -0.305 176.042 176.300 0.077 0.000 0.920 48 R CA 0.114 56.259 56.100 0.075 0.000 1.076 48 R CB 0.075 30.411 30.300 0.060 0.000 1.119 48 R HN 0.660 nan 8.270 nan 0.000 0.524 49 E N -0.093 120.173 120.200 0.110 0.000 2.263 49 E HA 0.596 4.995 4.350 0.082 0.000 0.264 49 E C -0.580 176.063 176.600 0.072 0.000 0.923 49 E CA -0.782 55.678 56.400 0.101 0.000 0.802 49 E CB 1.912 31.713 29.700 0.168 0.000 1.228 49 E HN 0.007 nan 8.360 nan 0.000 0.417 53 H N 0.746 119.827 119.070 0.018 0.000 2.985 53 H HA 0.601 5.213 4.556 0.093 0.000 0.360 53 H C -0.531 174.769 175.328 -0.048 0.000 1.221 53 H CA -0.548 55.507 56.048 0.010 0.000 1.121 53 H CB 2.669 32.453 29.762 0.036 0.000 1.854 53 H HN 0.649 nan 8.280 nan 0.000 0.551 54 N N -0.328 118.415 118.700 0.073 0.000 3.229 54 N HA 0.410 5.199 4.740 0.082 0.000 0.315 54 N C -1.070 174.394 175.510 -0.078 0.000 1.520 54 N CA -0.601 52.401 53.050 -0.080 0.000 0.769 54 N CB 1.242 39.610 38.487 -0.197 0.000 1.766 54 N HN 0.337 nan 8.380 nan 0.000 0.618 55 V N -3.338 116.406 119.914 -0.282 0.000 2.735 55 V HA 0.649 4.818 4.120 0.082 0.000 0.310 55 V C -0.986 174.952 176.094 -0.260 0.000 1.061 55 V CA -0.617 61.438 62.300 -0.407 0.000 0.913 55 V CB 1.258 32.450 31.823 -1.052 0.000 1.005 55 V HN 0.983 nan 8.190 nan 0.000 0.428 56 H N 3.693 122.482 119.070 -0.469 0.000 2.840 56 H HA 0.676 5.280 4.556 0.080 0.000 0.340 56 H C -2.086 173.020 175.328 -0.370 0.000 1.004 56 H CA -0.869 54.951 56.048 -0.379 0.000 1.288 56 H CB 1.630 31.023 29.762 -0.616 0.000 1.607 56 H HN 0.677 nan 8.280 nan 0.000 0.522 57 F N 5.394 125.478 119.950 0.224 0.000 2.444 57 F HA 0.233 4.806 4.527 0.077 0.000 0.342 57 F C 0.346 176.289 175.800 0.239 0.000 1.121 57 F CA -0.825 57.298 58.000 0.205 0.000 0.997 57 F CB 1.383 40.483 39.000 0.166 0.000 1.130 57 F HN 0.298 nan 8.300 nan 0.000 0.454 58 V N 1.083 121.179 119.914 0.304 0.000 3.319 58 V HA 0.721 4.890 4.120 0.082 0.000 0.303 58 V C 0.613 176.839 176.094 0.219 0.000 1.094 58 V CA -1.140 61.298 62.300 0.230 0.000 1.106 58 V CB 0.379 32.277 31.823 0.126 0.000 1.099 58 V HN 0.941 nan 8.190 nan 0.000 0.476 59 A N 1.661 124.580 122.820 0.165 0.000 2.531 59 A HA 0.504 4.873 4.320 0.082 0.000 0.236 59 A C 1.559 179.216 177.584 0.121 0.000 1.062 59 A CA 0.556 52.670 52.037 0.128 0.000 0.760 59 A CB -0.754 18.302 19.000 0.095 0.000 0.995 59 A HN 2.842 nan 8.150 nan 0.000 0.501 60 G N 0.427 109.294 108.800 0.112 0.000 2.176 60 G HA2 -0.225 3.784 3.960 0.082 0.000 0.253 60 G HA3 -0.225 3.784 3.960 0.082 0.000 0.253 60 G C 0.696 175.686 174.900 0.149 0.000 0.979 60 G CA 0.653 45.818 45.100 0.108 0.000 0.641 60 G HN 1.196 nan 8.290 nan 0.000 0.530 61 V N 0.422 120.459 119.914 0.204 0.000 2.502 61 V HA 0.263 4.432 4.120 0.082 0.000 0.234 61 V C 2.528 178.842 176.094 0.366 0.000 1.072 61 V CA 1.620 64.109 62.300 0.315 0.000 1.094 61 V CB -0.342 31.727 31.823 0.410 0.000 0.761 61 V HN 0.273 nan 8.190 nan 0.000 0.489 62 L N -0.251 121.084 121.223 0.187 0.000 2.558 62 L HA 0.456 4.845 4.340 0.082 0.000 0.225 62 L C 0.917 177.779 176.870 -0.013 0.000 1.128 62 L CA 0.846 55.661 54.840 -0.042 0.000 0.868 62 L CB -0.172 41.691 42.059 -0.328 0.000 1.006 62 L HN 0.570 nan 8.230 nan 0.000 0.454 63 G N -0.821 108.010 108.800 0.052 0.000 2.333 63 G HA2 0.005 4.014 3.960 0.082 0.000 0.288 63 G HA3 0.005 4.014 3.960 0.082 0.000 0.288 63 G C -0.237 174.693 174.900 0.050 0.000 1.286 63 G CA -0.527 44.593 45.100 0.033 0.000 0.865 63 G HN -0.040 nan 8.290 nan 0.000 0.506 64 E N -0.218 120.003 120.200 0.034 0.000 2.077 64 E HA 0.145 4.544 4.350 0.082 0.000 0.193 64 E C 1.643 178.271 176.600 0.046 0.000 0.989 64 E CA 1.144 57.568 56.400 0.040 0.000 0.800 64 E CB -0.014 29.701 29.700 0.026 0.000 0.746 64 E HN 0.701 nan 8.360 nan 0.000 0.452 65 A N 1.110 123.951 122.820 0.036 0.000 2.322 65 A HA 0.553 4.922 4.320 0.082 0.000 0.269 65 A C 0.060 177.686 177.584 0.070 0.000 1.094 65 A CA -0.105 51.958 52.037 0.043 0.000 0.807 65 A CB 0.546 19.559 19.000 0.022 0.000 1.047 65 A HN 0.211 nan 8.150 nan 0.000 0.487 66 A N 0.533 123.411 122.820 0.095 0.000 2.507 66 A HA 0.434 4.803 4.320 0.082 0.000 0.235 66 A C -0.033 177.609 177.584 0.097 0.000 1.070 66 A CA 0.050 52.178 52.037 0.151 0.000 0.768 66 A CB -0.084 19.036 19.000 0.200 0.000 1.011 66 A HN 1.279 nan 8.150 nan 0.000 0.502 67 L N 2.024 123.337 121.223 0.149 0.000 2.301 67 L HA 0.391 4.780 4.340 0.082 0.000 0.278 67 L C 0.159 177.038 176.870 0.016 0.000 1.022 67 L CA -0.332 54.549 54.840 0.068 0.000 0.854 67 L CB 0.627 42.712 42.059 0.043 0.000 1.226 67 L HN 0.755 nan 8.230 nan 0.000 0.429 68 K N 4.465 124.743 120.400 -0.203 0.000 2.266 68 K HA 0.409 4.778 4.320 0.082 0.000 0.274 68 K C 0.236 176.655 176.600 -0.302 0.000 1.090 68 K CA -0.416 55.589 56.287 -0.471 0.000 0.925 68 K CB 0.861 32.999 32.500 -0.603 0.000 1.225 68 K HN 0.729 nan 8.250 nan 0.000 0.458 69 G N 4.354 112.967 108.800 -0.312 0.000 2.606 69 G HA2 0.181 4.190 3.960 0.082 0.000 0.252 69 G HA3 0.181 4.190 3.960 0.082 0.000 0.252 69 G C -2.339 172.265 174.900 -0.493 0.000 1.206 69 G CA -1.036 43.750 45.100 -0.523 0.000 0.861 69 G HN 0.490 nan 8.290 nan 0.000 0.561 70 P HA 0.131 nan 4.420 nan 0.000 0.274 70 P C -0.277 176.842 177.300 -0.301 0.000 1.237 70 P CA -0.384 62.509 63.100 -0.345 0.000 0.793 70 P CB 0.794 32.330 31.700 -0.274 0.000 0.977 71 M N 2.193 121.681 119.600 -0.186 0.000 2.188 71 M HA 0.242 4.771 4.480 0.082 0.000 0.354 71 M C 0.517 176.758 176.300 -0.099 0.000 1.342 71 M CA 0.309 55.527 55.300 -0.136 0.000 1.117 71 M CB -0.592 31.941 32.600 -0.112 0.000 1.670 71 M HN 0.349 nan 8.290 nan 0.000 0.466 72 M N 3.432 122.993 119.600 -0.065 0.000 2.146 72 M HA 0.240 4.769 4.480 0.082 0.000 0.357 72 M C 0.587 176.884 176.300 -0.006 0.000 1.261 72 M CA -0.056 55.229 55.300 -0.025 0.000 1.106 72 M CB 0.974 33.586 32.600 0.021 0.000 1.612 72 M HN 0.485 nan 8.290 nan 0.000 0.470 73 K N 1.775 122.169 120.400 -0.010 0.000 2.140 73 K HA 0.240 4.609 4.320 0.082 0.000 0.237 73 K C -0.022 176.590 176.600 0.020 0.000 1.045 73 K CA -0.643 55.643 56.287 -0.002 0.000 0.896 73 K CB 0.523 33.021 32.500 -0.005 0.000 1.122 73 K HN 0.487 nan 8.250 nan 0.000 0.503 74 K N 1.723 122.137 120.400 0.023 0.000 2.484 74 K HA -0.133 4.236 4.320 0.082 0.000 0.280 74 K C -0.469 176.150 176.600 0.032 0.000 1.013 74 K CA 0.632 56.941 56.287 0.038 0.000 1.029 74 K CB 0.255 32.773 32.500 0.031 0.000 0.902 74 K HN 0.461 nan 8.250 nan 0.000 0.481 75 E N 0.994 121.217 120.200 0.038 0.000 3.070 75 E HA -0.235 4.164 4.350 0.082 0.000 0.285 75 E C -0.879 175.728 176.600 0.012 0.000 0.972 75 E CA 1.042 57.461 56.400 0.031 0.000 0.915 75 E CB -1.333 28.386 29.700 0.031 0.000 1.466 75 E HN 0.732 nan 8.360 nan 0.000 0.432 76 Q N -0.720 119.079 119.800 -0.003 0.000 2.204 76 Q HA 0.780 5.169 4.340 0.082 0.000 0.254 76 Q C -0.121 175.816 176.000 -0.105 0.000 0.981 76 Q CA -0.183 55.583 55.803 -0.062 0.000 0.897 76 Q CB 2.150 30.858 28.738 -0.049 0.000 1.273 76 Q HN 0.187 nan 8.270 nan 0.000 0.464 77 A N 1.016 123.645 122.820 -0.319 0.000 2.469 77 A HA 0.735 5.104 4.320 0.082 0.000 0.299 77 A C -2.086 175.142 177.584 -0.593 0.000 1.098 77 A CA -0.440 51.343 52.037 -0.423 0.000 0.737 77 A CB 1.548 20.181 19.000 -0.612 0.000 1.312 77 A HN 0.657 nan 8.150 nan 0.000 0.414 78 Y N 0.305 120.425 120.300 -0.299 0.000 2.482 78 Y HA 0.610 5.206 4.550 0.077 0.000 0.334 78 Y C -0.650 175.419 175.900 0.282 0.000 1.091 78 Y CA -0.453 57.634 58.100 -0.022 0.000 1.027 78 Y CB 2.041 40.520 38.460 0.030 0.000 1.306 78 Y HN 0.682 nan 8.280 nan 0.000 0.446 79 S N 5.380 120.941 115.700 -0.232 0.000 2.568 79 S HA 0.815 5.334 4.470 0.082 0.000 0.302 79 S C -1.419 172.954 174.600 -0.378 0.000 1.082 79 S CA -0.780 57.353 58.200 -0.112 0.000 1.009 79 S CB 1.488 64.711 63.200 0.039 0.000 1.069 79 S HN 0.583 nan 8.310 nan 0.000 0.500 80 L N 1.590 122.730 121.223 -0.137 0.000 2.431 80 L HA 0.508 4.897 4.340 0.082 0.000 0.266 80 L C -0.665 176.006 176.870 -0.333 0.000 0.978 80 L CA -0.575 54.066 54.840 -0.331 0.000 0.822 80 L CB 2.452 44.241 42.059 -0.449 0.000 1.310 80 L HN 0.528 nan 8.230 nan 0.000 0.409 81 T N 2.447 116.772 114.554 -0.381 0.000 2.756 81 T HA 0.486 4.885 4.350 0.082 0.000 0.290 81 T C -0.453 174.040 174.700 -0.345 0.000 0.985 81 T CA -0.216 61.746 62.100 -0.230 0.000 0.955 81 T CB 0.145 68.923 68.868 -0.151 0.000 0.930 81 T HN 0.079 nan 8.240 nan 0.000 0.451 82 F N 2.619 122.494 119.950 -0.124 0.000 2.420 82 F HA 0.305 4.888 4.527 0.094 0.000 0.352 82 F C 1.900 177.647 175.800 -0.089 0.000 1.108 82 F CA -0.515 57.395 58.000 -0.151 0.000 1.162 82 F CB 1.245 40.170 39.000 -0.126 0.000 1.118 82 F HN 0.590 nan 8.300 nan 0.000 0.510 83 T N -1.630 112.943 114.554 0.032 0.000 3.044 83 T HA 0.231 4.631 4.350 0.082 0.000 0.260 83 T C 0.043 174.785 174.700 0.069 0.000 1.019 83 T CA -0.241 61.876 62.100 0.027 0.000 0.921 83 T CB -0.016 68.836 68.868 -0.028 0.000 1.053 83 T HN 0.610 nan 8.240 nan 0.000 0.533 84 E N 0.425 120.703 120.200 0.131 0.000 2.343 84 E HA 0.619 5.018 4.350 0.082 0.000 0.278 84 E C -1.070 175.682 176.600 0.252 0.000 0.910 84 E CA -0.993 55.503 56.400 0.159 0.000 0.757 84 E CB 2.075 31.867 29.700 0.153 0.000 1.218 84 E HN 0.302 nan 8.360 nan 0.000 0.435 85 A N 2.105 125.030 122.820 0.174 0.000 2.498 85 A HA 0.619 4.989 4.320 0.082 0.000 0.239 85 A C 0.548 178.210 177.584 0.130 0.000 1.068 85 A CA 1.047 53.172 52.037 0.148 0.000 0.766 85 A CB 0.192 19.236 19.000 0.074 0.000 1.003 85 A HN 0.804 nan 8.150 nan 0.000 0.497 86 G N -0.365 108.437 108.800 0.002 0.000 2.327 86 G HA2 0.486 4.495 3.960 0.082 0.000 0.291 86 G HA3 0.486 4.495 3.960 0.082 0.000 0.291 86 G C -0.958 173.600 174.900 -0.571 0.000 1.290 86 G CA -0.066 44.832 45.100 -0.337 0.000 0.857 86 G HN 0.954 nan 8.290 nan 0.000 0.520 87 T N 0.760 114.869 114.554 -0.741 0.000 2.840 87 T HA 0.588 4.987 4.350 0.082 0.000 0.287 87 T C -1.659 172.758 174.700 -0.471 0.000 0.991 87 T CA -0.071 61.757 62.100 -0.454 0.000 0.964 87 T CB 0.835 69.574 68.868 -0.215 0.000 0.954 87 T HN 0.401 nan 8.240 nan 0.000 0.438 88 Y N 1.886 122.277 120.300 0.150 0.000 2.555 88 Y HA 0.319 4.913 4.550 0.073 0.000 0.326 88 Y C 0.504 176.656 175.900 0.420 0.000 0.984 88 Y CA -1.210 57.101 58.100 0.351 0.000 1.298 88 Y CB 0.651 39.398 38.460 0.479 0.000 1.094 88 Y HN 0.537 nan 8.280 nan 0.000 0.500 89 D N 2.937 123.554 120.400 0.362 0.000 2.341 89 D HA 0.210 4.899 4.640 0.082 0.000 0.245 89 D C -0.583 175.746 176.300 0.048 0.000 1.106 89 D CA 0.406 54.492 54.000 0.142 0.000 0.905 89 D CB 1.407 42.236 40.800 0.049 0.000 1.202 89 D HN 0.556 nan 8.370 nan 0.000 0.426 90 Y N -1.284 118.827 120.300 -0.314 0.000 2.655 90 Y HA 0.502 5.088 4.550 0.059 0.000 0.336 90 Y C -0.591 175.149 175.900 -0.266 0.000 1.154 90 Y CA -1.085 56.625 58.100 -0.650 0.000 1.055 90 Y CB 1.425 38.948 38.460 -1.562 0.000 1.295 90 Y HN 0.431 nan 8.280 nan 0.000 0.465 91 H N -0.434 118.541 119.070 -0.158 0.000 2.960 91 H HA 0.574 5.177 4.556 0.079 0.000 0.338 91 H C -1.447 173.961 175.328 0.133 0.000 1.261 91 H CA -1.333 54.701 56.048 -0.023 0.000 1.136 91 H CB 1.565 31.259 29.762 -0.113 0.000 1.875 91 H HN 1.063 nan 8.280 nan 0.000 0.550 92 C N 2.209 121.601 119.300 0.154 0.000 2.307 92 C HA 0.266 4.775 4.460 0.082 0.000 0.340 92 C C 1.826 176.828 174.990 0.021 0.000 1.275 92 C CA 0.332 59.387 59.018 0.061 0.000 1.811 92 C CB -0.377 27.408 27.740 0.074 0.000 2.372 92 C HN 0.888 nan 8.230 nan 0.000 0.531 93 T N 6.046 120.578 114.554 -0.036 0.000 2.652 93 T HA -0.090 4.309 4.350 0.082 0.000 0.267 93 T C -0.675 174.000 174.700 -0.041 0.000 1.039 93 T CA 2.273 64.419 62.100 0.077 0.000 1.153 93 T CB -0.888 68.010 68.868 0.051 0.000 0.863 93 T HN 0.785 nan 8.240 nan 0.000 0.428 94 P HA -0.016 nan 4.420 nan 0.000 0.229 94 P C -0.327 176.677 177.300 -0.493 0.000 1.160 94 P CA 1.117 63.976 63.100 -0.403 0.000 0.777 94 P CB -0.146 31.168 31.700 -0.642 0.000 0.814 95 H N 0.226 119.184 119.070 -0.187 0.000 2.348 95 H HA 0.228 4.832 4.556 0.080 0.000 0.232 95 H C -1.788 173.096 175.328 -0.740 0.000 1.419 95 H CA -1.876 53.790 56.048 -0.637 0.000 1.416 95 H CB 0.839 30.141 29.762 -0.767 0.000 1.510 95 H HN 0.065 nan 8.280 nan 0.000 0.507 96 P HA -0.183 nan 4.420 nan 0.000 0.230 96 P C 1.092 178.320 177.300 -0.120 0.000 1.158 96 P CA 0.732 63.761 63.100 -0.118 0.000 0.769 96 P CB -0.178 31.457 31.700 -0.109 0.000 0.807 97 F N -0.546 119.443 119.950 0.064 0.000 2.546 97 F HA 0.089 4.663 4.527 0.078 0.000 0.298 97 F C 0.838 176.659 175.800 0.036 0.000 1.120 97 F CA -0.228 57.791 58.000 0.031 0.000 1.456 97 F CB -1.680 37.333 39.000 0.021 0.000 1.088 97 F HN -0.143 nan 8.300 nan 0.000 0.572 98 Q N 2.368 122.053 119.800 -0.192 0.000 2.377 98 Q HA 0.391 4.780 4.340 0.082 0.000 0.249 98 Q C -0.397 175.661 176.000 0.097 0.000 1.005 98 Q CA -0.362 55.384 55.803 -0.095 0.000 0.912 98 Q CB 0.923 29.456 28.738 -0.341 0.000 1.223 98 Q HN 0.228 nan 8.270 nan 0.000 0.459 99 R N 1.122 121.704 120.500 0.137 0.000 2.807 99 R HA 0.808 5.197 4.340 0.082 0.000 0.276 99 R C -0.343 175.902 176.300 -0.092 0.000 0.979 99 R CA -0.765 55.350 56.100 0.026 0.000 0.928 99 R CB 2.155 32.437 30.300 -0.029 0.000 1.191 99 R HN 0.717 nan 8.270 nan 0.000 0.471 100 G N 0.510 108.908 108.800 -0.670 0.000 2.645 100 G HA2 0.575 4.584 3.960 0.082 0.000 0.292 100 G HA3 0.575 4.584 3.960 0.082 0.000 0.292 100 G C -1.636 172.745 174.900 -0.866 0.000 1.415 100 G CA -0.765 43.836 45.100 -0.832 0.000 0.785 100 G HN 0.503 nan 8.290 nan 0.000 0.483 101 K N -1.494 118.725 120.400 -0.302 0.000 2.551 101 K HA 0.724 5.093 4.320 0.082 0.000 0.269 101 K C -1.822 174.924 176.600 0.243 0.000 0.949 101 K CA -0.911 55.407 56.287 0.053 0.000 0.849 101 K CB 2.389 34.886 32.500 -0.005 0.000 1.411 101 K HN 0.396 nan 8.250 nan 0.000 0.432 102 V N 2.064 122.168 119.914 0.316 0.000 2.409 102 V HA 0.322 4.491 4.120 0.082 0.000 0.291 102 V C -0.687 175.379 176.094 -0.048 0.000 1.020 102 V CA -0.872 61.469 62.300 0.068 0.000 0.848 102 V CB 1.572 33.328 31.823 -0.111 0.000 0.990 102 V HN 0.596 nan 8.190 nan 0.000 0.430 103 V N 5.965 125.734 119.914 -0.241 0.000 2.350 103 V HA 0.405 4.574 4.120 0.082 0.000 0.276 103 V C -0.059 175.922 176.094 -0.188 0.000 1.028 103 V CA -0.479 61.655 62.300 -0.277 0.000 0.860 103 V CB 1.672 33.164 31.823 -0.550 0.000 0.990 103 V HN 0.619 nan 8.190 nan 0.000 0.453 104 V N 6.326 126.201 119.914 -0.065 0.000 2.370 104 V HA 0.576 4.745 4.120 0.082 0.000 0.283 104 V C 0.038 176.154 176.094 0.037 0.000 1.023 104 V CA -0.418 61.883 62.300 0.002 0.000 0.857 104 V CB 1.198 33.098 31.823 0.128 0.000 0.985 104 V HN 1.059 nan 8.190 nan 0.000 0.443 105 E N 0.000 120.225 120.200 0.041 0.000 2.725 105 E HA 0.000 4.399 4.350 0.082 0.000 0.291 105 E CA 0.000 56.429 56.400 0.048 0.000 0.976 105 E CB 0.000 29.737 29.700 0.061 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440