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 3df2_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.525 176.300 0.374 0.000 1.140 1 M CA 0.000 55.418 55.300 0.197 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 Y N -0.041 120.295 120.300 0.059 0.000 2.545 2 Y HA 0.897 5.447 4.550 -0.000 0.000 0.348 2 Y C -0.369 175.587 175.900 0.093 0.000 1.002 2 Y CA -0.846 57.294 58.100 0.067 0.000 1.039 2 Y CB 2.394 40.886 38.460 0.053 0.000 1.271 2 Y HN 0.831 nan 8.280 nan 0.000 0.467 3 A N 1.486 124.366 122.820 0.100 0.000 2.590 3 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 3 A C -1.888 175.753 177.584 0.096 0.000 1.050 3 A CA -0.247 51.886 52.037 0.161 0.000 0.697 3 A CB 0.715 19.852 19.000 0.228 0.000 1.277 3 A HN 1.233 nan 8.150 nan 0.000 0.411 4 V N -0.974 119.042 119.914 0.169 0.000 3.147 4 V HA 1.045 5.165 4.120 -0.000 0.000 0.306 4 V C -0.719 175.469 176.094 0.157 0.000 1.209 4 V CA -0.621 61.675 62.300 -0.006 0.000 1.023 4 V CB 1.227 33.044 31.823 -0.010 0.000 1.059 4 V HN 2.377 nan 8.190 nan 0.000 0.435 5 F N -0.847 119.072 119.950 -0.050 0.000 3.132 5 F HA 0.673 5.200 4.527 -0.000 0.000 0.331 5 F C -1.104 174.602 175.800 -0.157 0.000 1.108 5 F CA -0.956 56.969 58.000 -0.126 0.000 0.858 5 F CB 1.407 40.238 39.000 -0.282 0.000 1.420 5 F HN 0.727 nan 8.300 nan 0.000 0.454 6 Q N 2.344 122.197 119.800 0.090 0.000 2.423 6 Q HA 0.447 4.787 4.340 -0.000 0.000 0.235 6 Q C 0.214 176.235 176.000 0.034 0.000 1.100 6 Q CA 0.177 55.999 55.803 0.031 0.000 0.908 6 Q CB 0.812 29.594 28.738 0.073 0.000 1.312 6 Q HN 0.850 nan 8.270 nan 0.000 0.497 7 S N 2.152 117.852 115.700 0.001 0.000 2.154 7 S HA 0.067 4.537 4.470 -0.000 0.000 0.154 7 S C 1.450 176.111 174.600 0.102 0.000 1.392 7 S CA 0.373 58.616 58.200 0.071 0.000 2.418 7 S CB -1.095 62.211 63.200 0.176 0.000 0.325 7 S HN 0.634 nan 8.310 nan 0.000 0.348 8 G N -0.172 108.701 108.800 0.121 0.000 2.396 8 G HA2 0.397 4.357 3.960 -0.000 0.000 0.214 8 G HA3 0.397 4.357 3.960 -0.000 0.000 0.214 8 G C 0.963 175.912 174.900 0.081 0.000 1.166 8 G CA 0.577 45.740 45.100 0.106 0.000 0.793 8 G HN 1.114 nan 8.290 nan 0.000 0.533 9 G N -1.298 107.543 108.800 0.068 0.000 3.912 9 G HA2 0.327 4.287 3.960 -0.000 0.000 0.203 9 G HA3 0.327 4.287 3.960 -0.000 0.000 0.203 9 G C 0.182 175.087 174.900 0.008 0.000 1.112 9 G CA -0.225 44.900 45.100 0.042 0.000 0.871 9 G HN 0.365 nan 8.290 nan 0.000 0.549 10 K N 0.328 120.723 120.400 -0.008 0.000 2.312 10 K HA 0.768 5.088 4.320 -0.000 0.000 0.236 10 K C -0.066 176.418 176.600 -0.193 0.000 1.079 10 K CA -0.596 55.627 56.287 -0.108 0.000 0.900 10 K CB 0.840 33.242 32.500 -0.163 0.000 1.297 10 K HN 0.140 nan 8.250 nan 0.000 0.498 11 Q N -0.023 119.562 119.800 -0.359 0.000 2.306 11 Q HA 0.526 4.866 4.340 -0.000 0.000 0.269 11 Q C -1.108 174.421 176.000 -0.784 0.000 1.053 11 Q CA -0.908 54.623 55.803 -0.453 0.000 0.879 11 Q CB 1.849 30.408 28.738 -0.299 0.000 1.344 11 Q HN 0.474 nan 8.270 nan 0.000 0.464 12 H N -0.220 118.449 119.070 -0.668 0.000 3.083 12 H HA 0.204 4.760 4.556 -0.000 0.000 0.339 12 H C -1.258 173.807 175.328 -0.438 0.000 1.020 12 H CA -0.577 55.151 56.048 -0.533 0.000 1.360 12 H CB 1.496 30.919 29.762 -0.566 0.000 1.811 12 H HN 0.278 nan 8.280 nan 0.000 0.493 13 R N 3.879 124.261 120.500 -0.197 0.000 3.268 13 R HA 0.246 4.586 4.340 -0.000 0.000 0.217 13 R C -0.677 175.532 176.300 -0.151 0.000 1.568 13 R CA -0.054 55.905 56.100 -0.235 0.000 1.322 13 R CB -0.274 29.836 30.300 -0.317 0.000 1.280 13 R HN 0.386 nan 8.270 nan 0.000 0.667 14 V N 1.857 121.753 119.914 -0.029 0.000 3.406 14 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 14 V C -0.743 175.392 176.094 0.069 0.000 1.136 14 V CA -0.189 62.151 62.300 0.068 0.000 1.011 14 V CB 2.165 34.123 31.823 0.224 0.000 1.221 14 V HN 0.835 nan 8.190 nan 0.000 0.454 15 S N 0.810 116.568 115.700 0.097 0.000 2.570 15 S HA 0.306 4.776 4.470 -0.000 0.000 0.286 15 S C -0.914 173.740 174.600 0.089 0.000 1.143 15 S CA -0.505 57.755 58.200 0.100 0.000 0.921 15 S CB 0.910 64.168 63.200 0.096 0.000 1.108 15 S HN 1.176 nan 8.310 nan 0.000 0.456 16 E N 1.674 121.924 120.200 0.083 0.000 3.197 16 E HA 0.284 4.634 4.350 -0.000 0.000 0.251 16 E C 1.131 177.763 176.600 0.053 0.000 0.912 16 E CA 0.647 57.084 56.400 0.061 0.000 0.960 16 E CB -0.798 28.931 29.700 0.049 0.000 0.897 16 E HN 1.675 nan 8.360 nan 0.000 0.550 17 G N 3.500 112.329 108.800 0.048 0.000 3.330 17 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.197 17 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.197 17 G C -0.346 174.581 174.900 0.045 0.000 1.284 17 G CA -0.135 44.990 45.100 0.042 0.000 0.921 17 G HN 0.719 nan 8.290 nan 0.000 0.466 18 Q N 2.400 122.231 119.800 0.053 0.000 2.307 18 Q HA 0.541 4.881 4.340 -0.000 0.000 0.259 18 Q C 0.124 176.160 176.000 0.061 0.000 0.998 18 Q CA 0.173 56.008 55.803 0.052 0.000 0.923 18 Q CB 0.704 29.473 28.738 0.051 0.000 1.196 18 Q HN 0.481 nan 8.270 nan 0.000 0.416 19 T N 0.326 114.913 114.554 0.055 0.000 2.907 19 T HA 0.491 4.841 4.350 -0.000 0.000 0.298 19 T C 0.313 175.050 174.700 0.062 0.000 1.017 19 T CA -0.656 61.480 62.100 0.060 0.000 1.118 19 T CB 0.959 69.860 68.868 0.055 0.000 0.948 19 T HN 0.443 nan 8.240 nan 0.000 0.531 20 V N 2.245 122.197 119.914 0.062 0.000 3.145 20 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 20 V C -0.124 175.990 176.094 0.034 0.000 1.238 20 V CA -1.614 60.699 62.300 0.022 0.000 1.066 20 V CB 1.960 33.752 31.823 -0.052 0.000 1.144 20 V HN 1.218 nan 8.190 nan 0.000 0.465 21 R N 0.792 121.286 120.500 -0.009 0.000 2.740 21 R HA 0.934 5.274 4.340 -0.000 0.000 0.273 21 R C -1.767 174.545 176.300 0.021 0.000 0.998 21 R CA -0.807 55.343 56.100 0.084 0.000 0.900 21 R CB 1.947 32.412 30.300 0.275 0.000 1.223 21 R HN 0.695 nan 8.270 nan 0.000 0.466 22 L N -2.164 119.117 121.223 0.096 0.000 2.669 22 L HA 0.566 4.906 4.340 -0.000 0.000 0.255 22 L C -0.734 176.216 176.870 0.134 0.000 1.123 22 L CA -1.644 53.263 54.840 0.111 0.000 0.941 22 L CB 1.155 43.271 42.059 0.094 0.000 1.552 22 L HN 0.421 nan 8.230 nan 0.000 0.394 23 E N 1.731 122.009 120.200 0.129 0.000 2.529 23 E HA -0.053 4.297 4.350 -0.000 0.000 0.259 23 E C -0.303 176.327 176.600 0.050 0.000 0.966 23 E CA 0.235 56.704 56.400 0.115 0.000 0.937 23 E CB 0.534 30.295 29.700 0.102 0.000 0.923 23 E HN 0.470 nan 8.360 nan 0.000 0.468 24 K N 4.337 124.751 120.400 0.024 0.000 2.281 24 K HA -0.164 4.156 4.320 -0.000 0.000 0.255 24 K C -0.487 176.037 176.600 -0.125 0.000 1.300 24 K CA 0.114 56.327 56.287 -0.122 0.000 1.289 24 K CB -0.012 32.404 32.500 -0.140 0.000 0.778 24 K HN 0.255 nan 8.250 nan 0.000 0.500 25 L N 4.027 125.168 121.223 -0.137 0.000 2.326 25 L HA 0.092 4.432 4.340 -0.000 0.000 0.278 25 L C 0.560 177.401 176.870 -0.048 0.000 1.092 25 L CA 0.246 55.056 54.840 -0.051 0.000 0.810 25 L CB 1.241 43.306 42.059 0.010 0.000 1.153 25 L HN 0.645 nan 8.230 nan 0.000 0.439 26 D N 4.085 124.472 120.400 -0.021 0.000 2.671 26 D HA 0.119 4.759 4.640 -0.000 0.000 0.228 26 D C -0.241 176.076 176.300 0.029 0.000 1.102 26 D CA 0.055 54.056 54.000 0.002 0.000 1.044 26 D CB -0.113 40.671 40.800 -0.027 0.000 1.113 26 D HN 0.105 nan 8.370 nan 0.000 0.480 27 I N 0.969 121.596 120.570 0.094 0.000 2.646 27 I HA 0.366 4.536 4.170 -0.000 0.000 0.299 27 I C 0.770 176.912 176.117 0.041 0.000 1.036 27 I CA -1.484 59.847 61.300 0.051 0.000 1.074 27 I CB 1.045 39.060 38.000 0.026 0.000 1.258 27 I HN 0.050 nan 8.210 nan 0.000 0.430 28 A N 3.553 126.351 122.820 -0.037 0.000 2.615 28 A HA 0.095 4.415 4.320 -0.000 0.000 0.230 28 A C 1.392 178.870 177.584 -0.176 0.000 1.062 28 A CA 0.637 52.615 52.037 -0.098 0.000 0.758 28 A CB -0.286 18.667 19.000 -0.078 0.000 0.995 28 A HN 0.881 nan 8.150 nan 0.000 0.511 29 T N 0.883 115.280 114.554 -0.261 0.000 2.778 29 T HA 0.021 4.371 4.350 -0.000 0.000 0.269 29 T C 1.032 175.631 174.700 -0.168 0.000 1.050 29 T CA 1.757 63.660 62.100 -0.328 0.000 1.137 29 T CB -0.174 68.549 68.868 -0.242 0.000 0.860 29 T HN 1.316 nan 8.240 nan 0.000 0.468 30 G N 0.964 109.697 108.800 -0.111 0.000 3.598 30 G HA2 0.520 4.480 3.960 -0.000 0.000 0.320 30 G HA3 0.520 4.480 3.960 -0.000 0.000 0.320 30 G C -0.984 173.879 174.900 -0.061 0.000 1.560 30 G CA -0.358 44.699 45.100 -0.071 0.000 0.904 30 G HN 0.073 nan 8.290 nan 0.000 0.489 31 E N 0.757 120.922 120.200 -0.058 0.000 2.429 31 E HA 0.549 4.899 4.350 -0.000 0.000 0.276 31 E C -0.875 175.681 176.600 -0.073 0.000 0.953 31 E CA -0.472 55.890 56.400 -0.063 0.000 0.787 31 E CB 2.312 31.974 29.700 -0.064 0.000 1.307 31 E HN 0.211 nan 8.360 nan 0.000 0.458 32 T N 1.095 115.597 114.554 -0.086 0.000 2.799 32 T HA 0.440 4.790 4.350 -0.000 0.000 0.286 32 T C 0.068 174.671 174.700 -0.162 0.000 0.973 32 T CA -0.631 61.401 62.100 -0.113 0.000 1.035 32 T CB 0.885 69.696 68.868 -0.096 0.000 0.932 32 T HN 0.325 nan 8.240 nan 0.000 0.469 33 V N 0.372 120.142 119.914 -0.241 0.000 2.769 33 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 33 V C -0.588 175.217 176.094 -0.482 0.000 1.058 33 V CA -0.890 61.184 62.300 -0.377 0.000 0.952 33 V CB 2.120 33.634 31.823 -0.515 0.000 1.019 33 V HN 0.761 nan 8.190 nan 0.000 0.445 34 E N 2.624 122.527 120.200 -0.495 0.000 2.220 34 E HA 0.419 4.769 4.350 -0.000 0.000 0.256 34 E C -1.804 174.528 176.600 -0.447 0.000 0.881 34 E CA -0.275 55.876 56.400 -0.416 0.000 0.766 34 E CB 1.946 31.514 29.700 -0.220 0.000 1.187 34 E HN 0.703 nan 8.360 nan 0.000 0.419 35 F N 1.435 121.218 119.950 -0.278 0.000 2.404 35 F HA 0.220 4.747 4.527 -0.000 0.000 0.359 35 F C 1.204 176.869 175.800 -0.226 0.000 1.134 35 F CA -0.350 57.459 58.000 -0.320 0.000 1.160 35 F CB 1.036 39.646 39.000 -0.651 0.000 1.186 35 F HN 0.582 nan 8.300 nan 0.000 0.526 36 A N 2.230 125.033 122.820 -0.028 0.000 2.081 36 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 36 A C 1.215 178.660 177.584 -0.230 0.000 1.158 36 A CA 0.129 52.113 52.037 -0.087 0.000 0.724 36 A CB -0.517 18.432 19.000 -0.084 0.000 0.826 36 A HN 0.642 nan 8.150 nan 0.000 0.463 37 E N 0.480 120.448 120.200 -0.386 0.000 2.705 37 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 37 E C -0.168 176.131 176.600 -0.501 0.000 1.528 37 E CA -0.166 55.571 56.400 -1.106 0.000 1.750 37 E CB -0.706 28.419 29.700 -0.960 0.000 1.439 37 E HN 0.144 nan 8.360 nan 0.000 0.449 38 V N 2.009 121.866 119.914 -0.094 0.000 2.432 38 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 38 V C 0.129 176.420 176.094 0.328 0.000 1.046 38 V CA -0.623 61.787 62.300 0.184 0.000 0.945 38 V CB 0.386 32.309 31.823 0.167 0.000 0.992 38 V HN 0.616 nan 8.190 nan 0.000 0.471 39 L N 4.607 126.045 121.223 0.358 0.000 3.154 39 L HA 0.772 5.112 4.340 -0.000 0.000 0.266 39 L C -0.267 176.711 176.870 0.180 0.000 1.300 39 L CA -0.129 54.888 54.840 0.295 0.000 1.028 39 L CB 0.351 42.571 42.059 0.268 0.000 1.412 39 L HN 0.639 nan 8.230 nan 0.000 0.564 40 M N 1.584 121.293 119.600 0.182 0.000 2.484 40 M HA 0.612 5.092 4.480 -0.000 0.000 0.292 40 M C -2.389 174.026 176.300 0.192 0.000 1.123 40 M CA -0.188 55.217 55.300 0.175 0.000 0.910 40 M CB 2.381 35.091 32.600 0.184 0.000 1.782 40 M HN 0.078 nan 8.290 nan 0.000 0.512 41 I N 2.459 123.136 120.570 0.178 0.000 2.722 41 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 41 I C 0.342 176.533 176.117 0.124 0.000 1.161 41 I CA -0.520 60.877 61.300 0.162 0.000 1.032 41 I CB 1.263 39.328 38.000 0.109 0.000 1.244 41 I HN 0.935 nan 8.210 nan 0.000 0.421 42 A N 5.540 128.437 122.820 0.129 0.000 3.894 42 A HA 0.310 4.630 4.320 -0.000 0.000 0.155 42 A C 0.711 178.273 177.584 -0.036 0.000 1.539 42 A CA 1.157 53.179 52.037 -0.026 0.000 1.073 42 A CB -0.345 18.672 19.000 0.029 0.000 1.250 42 A HN 1.107 nan 8.150 nan 0.000 0.538 43 N N -2.846 115.839 118.700 -0.025 0.000 6.320 43 N HA -0.163 4.577 4.740 -0.000 0.000 0.402 43 N C 0.731 176.217 175.510 -0.039 0.000 1.032 43 N CA 1.096 54.136 53.050 -0.017 0.000 2.000 43 N CB -1.291 37.197 38.487 0.003 0.000 0.715 43 N HN 1.341 nan 8.380 nan 0.000 0.530 44 G N -0.068 108.717 108.800 -0.025 0.000 2.499 44 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.221 44 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.221 44 G C 0.386 175.266 174.900 -0.033 0.000 1.109 44 G CA 1.671 46.754 45.100 -0.028 0.000 0.749 44 G HN 0.830 nan 8.290 nan 0.000 0.568 45 E N 1.605 121.788 120.200 -0.029 0.000 2.873 45 E HA 0.196 4.546 4.350 -0.000 0.000 0.232 45 E C -0.526 176.058 176.600 -0.028 0.000 1.123 45 E CA -0.634 55.750 56.400 -0.027 0.000 0.809 45 E CB -0.230 29.463 29.700 -0.012 0.000 1.366 45 E HN 0.714 nan 8.360 nan 0.000 0.400 46 E N 0.135 120.303 120.200 -0.054 0.000 2.696 46 E HA -0.018 4.332 4.350 -0.000 0.000 0.270 46 E C -0.375 176.221 176.600 -0.007 0.000 0.958 46 E CA -0.003 56.365 56.400 -0.053 0.000 0.964 46 E CB 0.410 30.056 29.700 -0.090 0.000 0.948 46 E HN 0.138 nan 8.360 nan 0.000 0.472 47 V N 3.605 123.533 119.914 0.023 0.000 2.220 47 V HA 0.064 4.184 4.120 -0.000 0.000 0.265 47 V C 0.031 176.158 176.094 0.055 0.000 1.078 47 V CA -0.747 61.577 62.300 0.040 0.000 0.872 47 V CB -0.170 31.685 31.823 0.054 0.000 1.121 47 V HN 0.649 nan 8.190 nan 0.000 0.460 48 K N 3.500 123.924 120.400 0.040 0.000 2.686 48 K HA 0.269 4.589 4.320 -0.000 0.000 0.244 48 K C 0.309 176.930 176.600 0.035 0.000 1.262 48 K CA -0.353 55.960 56.287 0.042 0.000 1.199 48 K CB -0.824 31.692 32.500 0.027 0.000 1.428 48 K HN 0.672 nan 8.250 nan 0.000 0.247 49 I N -1.506 119.093 120.570 0.049 0.000 3.299 49 I HA -0.217 3.953 4.170 -0.000 0.000 0.351 49 I C 1.136 177.259 176.117 0.010 0.000 1.161 49 I CA 0.629 61.954 61.300 0.041 0.000 1.513 49 I CB -0.079 37.963 38.000 0.071 0.000 1.264 49 I HN 0.403 nan 8.210 nan 0.000 0.505 50 G N 5.390 114.192 108.800 0.003 0.000 2.670 50 G HA2 0.215 4.175 3.960 -0.000 0.000 0.215 50 G HA3 0.215 4.175 3.960 -0.000 0.000 0.215 50 G C 0.646 175.521 174.900 -0.043 0.000 1.359 50 G CA 0.817 45.908 45.100 -0.015 0.000 0.897 50 G HN 1.242 nan 8.290 nan 0.000 0.552 51 V N -0.907 118.981 119.914 -0.044 0.000 3.287 51 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 51 V C -2.311 173.686 176.094 -0.162 0.000 1.103 51 V CA -1.764 60.487 62.300 -0.082 0.000 1.159 51 V CB 0.153 31.948 31.823 -0.047 0.000 1.036 51 V HN 0.199 nan 8.190 nan 0.000 0.487 52 P HA 0.101 nan 4.420 nan 0.000 0.255 52 P C -0.514 176.327 177.300 -0.766 0.000 1.161 52 P CA 0.881 63.519 63.100 -0.771 0.000 0.768 52 P CB -0.478 30.663 31.700 -0.930 0.000 0.746 53 F N -0.846 119.129 119.950 0.041 0.000 2.183 53 F HA -0.248 4.279 4.527 -0.000 0.000 0.318 53 F C 0.373 176.201 175.800 0.047 0.000 0.131 53 F CA -0.263 57.769 58.000 0.053 0.000 0.912 53 F CB -1.535 37.502 39.000 0.062 0.000 4.135 53 F HN 0.225 nan 8.300 nan 0.000 0.137 54 V N 2.305 122.386 119.914 0.279 0.000 2.732 54 V HA 0.331 4.451 4.120 -0.000 0.000 0.310 54 V C 0.939 177.120 176.094 0.145 0.000 1.053 54 V CA 0.054 62.449 62.300 0.159 0.000 0.957 54 V CB 1.549 33.448 31.823 0.127 0.000 1.018 54 V HN 0.994 nan 8.190 nan 0.000 0.452 55 D N 3.186 123.645 120.400 0.099 0.000 2.170 55 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 55 D C 0.727 177.073 176.300 0.077 0.000 1.004 55 D CA 2.033 56.081 54.000 0.081 0.000 0.860 55 D CB 0.231 41.065 40.800 0.056 0.000 0.931 55 D HN 0.709 nan 8.370 nan 0.000 0.448 56 G N -0.775 108.068 108.800 0.072 0.000 3.359 56 G HA2 0.453 4.413 3.960 -0.000 0.000 0.187 56 G HA3 0.453 4.413 3.960 -0.000 0.000 0.187 56 G C 0.304 175.239 174.900 0.059 0.000 1.294 56 G CA 0.441 45.575 45.100 0.055 0.000 0.769 56 G HN 0.746 nan 8.290 nan 0.000 0.733 57 G N -1.992 106.836 108.800 0.048 0.000 2.870 57 G HA2 0.375 4.335 3.960 -0.000 0.000 0.685 57 G HA3 0.375 4.335 3.960 -0.000 0.000 0.685 57 G C -0.494 174.427 174.900 0.035 0.000 1.556 57 G CA 0.293 45.423 45.100 0.051 0.000 1.042 57 G HN 1.877 nan 8.290 nan 0.000 0.592 58 V N 2.452 122.384 119.914 0.029 0.000 3.022 58 V HA 0.511 4.631 4.120 -0.000 0.000 0.272 58 V C -0.996 175.095 176.094 -0.005 0.000 1.584 58 V CA -0.718 61.583 62.300 0.003 0.000 0.974 58 V CB 1.650 33.455 31.823 -0.030 0.000 1.219 58 V HN 1.197 nan 8.190 nan 0.000 0.450 59 I N 5.013 125.570 120.570 -0.022 0.000 2.331 59 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 59 I C 0.142 176.183 176.117 -0.128 0.000 0.998 59 I CA -0.009 61.269 61.300 -0.037 0.000 1.267 59 I CB 1.457 39.448 38.000 -0.015 0.000 1.386 59 I HN 0.517 nan 8.210 nan 0.000 0.476 60 K N 5.611 125.952 120.400 -0.098 0.000 2.296 60 K HA 0.722 5.042 4.320 -0.000 0.000 0.257 60 K C -0.599 175.929 176.600 -0.120 0.000 1.088 60 K CA -0.248 55.958 56.287 -0.134 0.000 0.980 60 K CB 0.508 32.955 32.500 -0.088 0.000 1.430 60 K HN 0.788 nan 8.250 nan 0.000 0.441 61 A N 2.918 125.628 122.820 -0.183 0.000 2.281 61 A HA 0.498 4.818 4.320 -0.000 0.000 0.329 61 A C -0.949 176.562 177.584 -0.120 0.000 1.122 61 A CA -0.607 51.359 52.037 -0.119 0.000 0.850 61 A CB 1.072 20.018 19.000 -0.090 0.000 1.207 61 A HN 0.658 nan 8.150 nan 0.000 0.495 62 E N 0.321 120.483 120.200 -0.064 0.000 2.191 62 E HA 0.440 4.790 4.350 -0.000 0.000 0.263 62 E C -0.731 175.853 176.600 -0.026 0.000 0.881 62 E CA -0.626 55.743 56.400 -0.053 0.000 0.757 62 E CB 1.333 31.011 29.700 -0.036 0.000 1.147 62 E HN 0.802 nan 8.360 nan 0.000 0.414 63 V N 2.996 122.895 119.914 -0.024 0.000 2.420 63 V HA 0.160 4.280 4.120 -0.000 0.000 0.274 63 V C 0.142 176.246 176.094 0.016 0.000 1.003 63 V CA -0.519 61.794 62.300 0.021 0.000 1.092 63 V CB 0.337 32.200 31.823 0.068 0.000 1.002 63 V HN 0.459 nan 8.190 nan 0.000 0.473 64 V N 5.295 125.223 119.914 0.024 0.000 2.125 64 V HA 0.698 4.818 4.120 -0.000 0.000 0.263 64 V C 0.941 177.042 176.094 0.012 0.000 1.365 64 V CA 0.277 62.585 62.300 0.013 0.000 1.276 64 V CB -1.182 30.654 31.823 0.021 0.000 1.350 64 V HN 1.960 nan 8.190 nan 0.000 0.487 65 A N 2.356 125.176 122.820 -0.001 0.000 2.443 65 A HA -0.098 4.222 4.320 -0.000 0.000 0.686 65 A C -0.167 177.465 177.584 0.080 0.000 0.144 65 A CA 0.058 52.085 52.037 -0.018 0.000 0.033 65 A CB -0.839 18.148 19.000 -0.022 0.000 3.972 65 A HN 0.821 nan 8.150 nan 0.000 0.548 66 H N -0.042 118.929 119.070 -0.165 0.000 2.570 66 H HA 0.878 5.434 4.556 -0.000 0.000 0.342 66 H C 0.968 176.115 175.328 -0.301 0.000 1.245 66 H CA -0.144 55.752 56.048 -0.253 0.000 1.318 66 H CB 1.298 30.999 29.762 -0.102 0.000 1.694 66 H HN 1.803 nan 8.280 nan 0.000 0.592 67 G N -0.737 107.916 108.800 -0.245 0.000 2.428 67 G HA2 0.502 4.462 3.960 -0.000 0.000 0.305 67 G HA3 0.502 4.462 3.960 -0.000 0.000 0.305 67 G C -1.506 173.575 174.900 0.302 0.000 1.260 67 G CA -0.932 44.159 45.100 -0.015 0.000 0.853 67 G HN 0.437 nan 8.290 nan 0.000 0.480 68 R N -0.608 120.186 120.500 0.490 0.000 2.548 68 R HA 0.535 4.875 4.340 -0.000 0.000 0.280 68 R C 0.387 176.731 176.300 0.074 0.000 1.061 68 R CA -0.395 55.846 56.100 0.234 0.000 0.915 68 R CB 2.100 32.262 30.300 -0.230 0.000 1.210 68 R HN 0.971 nan 8.270 nan 0.000 0.442 69 G N 1.657 110.405 108.800 -0.087 0.000 2.750 69 G HA2 0.010 3.970 3.960 -0.000 0.000 0.250 69 G HA3 0.010 3.970 3.960 -0.000 0.000 0.250 69 G C 0.284 175.097 174.900 -0.145 0.000 1.230 69 G CA -0.258 44.709 45.100 -0.221 0.000 0.883 69 G HN 0.636 nan 8.290 nan 0.000 0.573 70 E N -0.365 119.758 120.200 -0.128 0.000 3.271 70 E HA 0.174 4.524 4.350 -0.000 0.000 0.332 70 E C 0.285 176.836 176.600 -0.082 0.000 1.505 70 E CA -0.179 56.167 56.400 -0.090 0.000 1.676 70 E CB 0.146 29.802 29.700 -0.073 0.000 1.053 70 E HN 0.442 nan 8.360 nan 0.000 0.687 71 K N -0.249 120.115 120.400 -0.059 0.000 2.211 71 K HA 0.389 4.709 4.320 -0.000 0.000 0.275 71 K C -1.421 175.167 176.600 -0.020 0.000 1.024 71 K CA -0.643 55.616 56.287 -0.047 0.000 0.887 71 K CB 0.934 33.409 32.500 -0.042 0.000 1.084 71 K HN 0.387 nan 8.250 nan 0.000 0.463 72 V N 4.689 124.608 119.914 0.009 0.000 2.394 72 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 72 V C -0.355 175.755 176.094 0.026 0.000 1.031 72 V CA -1.040 61.279 62.300 0.031 0.000 0.881 72 V CB 1.183 33.059 31.823 0.088 0.000 0.982 72 V HN 0.625 nan 8.190 nan 0.000 0.451 73 K N 5.507 125.911 120.400 0.006 0.000 2.262 73 K HA 0.567 4.887 4.320 -0.000 0.000 0.282 73 K C -0.745 175.853 176.600 -0.003 0.000 1.066 73 K CA -0.111 56.175 56.287 -0.001 0.000 0.901 73 K CB 1.686 34.178 32.500 -0.012 0.000 1.089 73 K HN 0.617 nan 8.250 nan 0.000 0.476 74 I N 3.735 124.305 120.570 -0.000 0.000 2.405 74 I HA 0.164 4.334 4.170 -0.000 0.000 0.280 74 I C -0.435 175.674 176.117 -0.015 0.000 1.027 74 I CA -0.937 60.358 61.300 -0.007 0.000 1.161 74 I CB 1.377 39.375 38.000 -0.003 0.000 1.300 74 I HN 0.077 nan 8.210 nan 0.000 0.463 75 V N 5.806 125.710 119.914 -0.017 0.000 2.630 75 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 75 V C -0.167 175.912 176.094 -0.026 0.000 1.046 75 V CA -0.781 61.504 62.300 -0.024 0.000 0.934 75 V CB 2.050 33.863 31.823 -0.016 0.000 1.003 75 V HN 0.471 nan 8.190 nan 0.000 0.451 76 K N 3.137 123.491 120.400 -0.076 0.000 2.604 76 K HA 0.559 4.879 4.320 -0.000 0.000 0.247 76 K C -1.561 174.940 176.600 -0.165 0.000 0.956 76 K CA -0.174 56.032 56.287 -0.135 0.000 0.896 76 K CB 1.262 33.588 32.500 -0.289 0.000 1.131 76 K HN 0.531 nan 8.250 nan 0.000 0.440 77 F N 2.239 122.098 119.950 -0.151 0.000 2.477 77 F HA 0.482 5.009 4.527 -0.000 0.000 0.335 77 F C -0.393 175.415 175.800 0.013 0.000 1.130 77 F CA -0.724 57.217 58.000 -0.098 0.000 0.948 77 F CB 1.284 40.248 39.000 -0.059 0.000 1.154 77 F HN 0.325 nan 8.300 nan 0.000 0.439 78 R N 6.891 127.190 120.500 -0.335 0.000 2.363 78 R HA 0.331 4.671 4.340 -0.000 0.000 0.297 78 R C -0.266 175.873 176.300 -0.268 0.000 1.208 78 R CA -0.810 55.230 56.100 -0.101 0.000 1.121 78 R CB 0.467 30.843 30.300 0.127 0.000 1.124 78 R HN 0.838 nan 8.270 nan 0.000 0.561 79 R N 2.293 122.723 120.500 -0.116 0.000 2.802 79 R HA -0.026 4.314 4.340 -0.000 0.000 0.264 79 R C -0.185 176.109 176.300 -0.010 0.000 0.996 79 R CA 0.066 56.164 56.100 -0.003 0.000 1.123 79 R CB 0.273 30.695 30.300 0.204 0.000 0.996 79 R HN 0.650 nan 8.270 nan 0.000 0.444 80 R N -0.395 120.115 120.500 0.016 0.000 3.932 80 R HA -0.212 4.128 4.340 -0.000 0.000 0.318 80 R C -0.291 176.004 176.300 -0.007 0.000 1.219 80 R CA 1.809 57.916 56.100 0.012 0.000 0.889 80 R CB -0.586 29.727 30.300 0.021 0.000 1.309 80 R HN 0.701 nan 8.270 nan 0.000 0.537 81 K N -2.133 118.255 120.400 -0.020 0.000 3.224 81 K HA 0.353 4.673 4.320 -0.000 0.000 0.302 81 K C 0.092 176.743 176.600 0.086 0.000 0.977 81 K CA -0.307 55.983 56.287 0.006 0.000 1.343 81 K CB 0.054 32.557 32.500 0.005 0.000 3.431 81 K HN 0.122 nan 8.250 nan 0.000 1.096 82 H N -0.462 118.575 119.070 -0.055 0.000 3.757 82 H HA 0.239 4.795 4.556 -0.000 0.000 0.214 82 H C -1.951 173.395 175.328 0.030 0.000 1.275 82 H CA -0.349 55.677 56.048 -0.037 0.000 1.205 82 H CB -0.317 29.436 29.762 -0.014 0.000 2.906 82 H HN 0.359 nan 8.280 nan 0.000 0.550 83 Y N 1.389 121.586 120.300 -0.172 0.000 2.464 83 Y HA 0.451 5.001 4.550 -0.000 0.000 0.326 83 Y C -0.512 175.245 175.900 -0.239 0.000 0.969 83 Y CA -0.849 57.143 58.100 -0.181 0.000 1.270 83 Y CB 0.354 38.734 38.460 -0.133 0.000 1.103 83 Y HN 0.178 nan 8.280 nan 0.000 0.491 84 R N 5.878 126.180 120.500 -0.330 0.000 2.562 84 R HA 0.574 4.913 4.340 -0.000 0.000 0.298 84 R C -1.836 174.257 176.300 -0.345 0.000 0.961 84 R CA -0.783 55.138 56.100 -0.299 0.000 0.881 84 R CB 1.536 31.757 30.300 -0.130 0.000 1.159 84 R HN 0.701 nan 8.270 nan 0.000 0.450 85 K N 3.124 123.342 120.400 -0.303 0.000 2.587 85 K HA 0.159 4.479 4.320 -0.000 0.000 0.256 85 K C -1.863 174.663 176.600 -0.123 0.000 0.974 85 K CA -0.456 55.690 56.287 -0.234 0.000 0.855 85 K CB 2.073 34.348 32.500 -0.375 0.000 1.292 85 K HN 0.579 nan 8.250 nan 0.000 0.444 86 Q N 2.248 122.008 119.800 -0.066 0.000 2.310 86 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 86 Q C -1.541 174.448 176.000 -0.018 0.000 1.025 86 Q CA -0.603 55.179 55.803 -0.036 0.000 0.772 86 Q CB 2.724 31.447 28.738 -0.025 0.000 1.253 86 Q HN 0.407 nan 8.270 nan 0.000 0.450 87 Q N 1.260 121.055 119.800 -0.007 0.000 2.372 87 Q HA 0.758 5.098 4.340 -0.000 0.000 0.273 87 Q C -1.195 174.819 176.000 0.024 0.000 1.078 87 Q CA -0.827 54.984 55.803 0.012 0.000 0.806 87 Q CB 1.931 30.682 28.738 0.022 0.000 1.332 87 Q HN 0.801 nan 8.270 nan 0.000 0.435 88 G N 1.386 110.205 108.800 0.033 0.000 2.416 88 G HA2 0.488 4.448 3.960 -0.000 0.000 0.329 88 G HA3 0.488 4.448 3.960 -0.000 0.000 0.329 88 G C -1.656 173.294 174.900 0.084 0.000 1.173 88 G CA -0.159 44.965 45.100 0.039 0.000 0.929 88 G HN 0.654 nan 8.290 nan 0.000 0.475 89 H N 0.146 119.196 119.070 -0.033 0.000 2.731 89 H HA 0.724 5.280 4.556 -0.000 0.000 0.368 89 H C 0.776 176.064 175.328 -0.068 0.000 1.168 89 H CA -0.791 55.235 56.048 -0.037 0.000 1.181 89 H CB 2.444 32.194 29.762 -0.020 0.000 1.743 89 H HN 0.449 nan 8.280 nan 0.000 0.547 90 R N 0.502 120.659 120.500 -0.573 0.000 2.610 90 R HA 0.245 4.585 4.340 -0.000 0.000 0.171 90 R C -0.912 175.160 176.300 -0.379 0.000 0.892 90 R CA 0.510 56.368 56.100 -0.404 0.000 1.086 90 R CB 0.227 30.255 30.300 -0.454 0.000 1.320 90 R HN 0.679 nan 8.270 nan 0.000 0.582 91 Q N -0.498 118.980 119.800 -0.537 0.000 2.698 91 Q HA -0.131 4.209 4.340 -0.000 0.000 0.196 91 Q C -1.628 174.340 176.000 -0.053 0.000 1.408 91 Q CA 0.547 56.255 55.803 -0.160 0.000 0.519 91 Q CB -0.901 27.872 28.738 0.058 0.000 0.672 91 Q HN 0.280 nan 8.270 nan 0.000 0.319 92 W N 5.012 126.352 121.300 0.067 0.000 1.924 92 W HA 0.599 5.259 4.660 0.000 0.000 0.363 92 W C 0.662 177.344 176.519 0.270 0.000 1.435 92 W CA 0.747 58.175 57.345 0.137 0.000 1.497 92 W CB 0.404 29.892 29.460 0.047 0.000 1.263 92 W HN 0.648 nan 8.180 nan 0.000 0.667 93 F N -0.859 119.221 119.950 0.216 0.000 2.686 93 F HA 0.476 5.003 4.527 -0.000 0.000 0.315 93 F C -0.826 174.982 175.800 0.014 0.000 1.088 93 F CA -1.133 56.919 58.000 0.086 0.000 1.034 93 F CB 0.255 39.296 39.000 0.068 0.000 1.280 93 F HN 0.384 nan 8.300 nan 0.000 0.463 94 T N -0.030 114.344 114.554 -0.299 0.000 2.940 94 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 94 T C -1.192 173.412 174.700 -0.160 0.000 1.045 94 T CA -0.645 61.197 62.100 -0.431 0.000 1.018 94 T CB 2.545 71.101 68.868 -0.521 0.000 1.151 94 T HN 0.706 nan 8.240 nan 0.000 0.529 95 D N -0.506 119.844 120.400 -0.082 0.000 2.621 95 D HA 0.715 5.355 4.640 -0.000 0.000 0.255 95 D C -0.260 176.069 176.300 0.048 0.000 1.122 95 D CA -0.431 53.584 54.000 0.025 0.000 1.096 95 D CB 2.073 42.896 40.800 0.038 0.000 1.282 95 D HN 0.724 nan 8.370 nan 0.000 0.619 96 V N -2.130 117.820 119.914 0.059 0.000 3.279 96 V HA 0.397 4.517 4.120 -0.000 0.000 0.296 96 V C -0.021 176.101 176.094 0.047 0.000 1.470 96 V CA -0.877 61.455 62.300 0.053 0.000 1.065 96 V CB 1.996 33.876 31.823 0.096 0.000 1.124 96 V HN 0.482 nan 8.190 nan 0.000 0.461 97 K N -0.304 120.114 120.400 0.030 0.000 2.424 97 K HA 0.619 4.939 4.320 -0.000 0.000 0.198 97 K C -0.166 176.457 176.600 0.038 0.000 1.190 97 K CA 0.501 56.806 56.287 0.029 0.000 0.935 97 K CB 0.075 32.581 32.500 0.010 0.000 1.087 97 K HN 0.759 nan 8.250 nan 0.000 0.524 98 I N 1.593 122.181 120.570 0.030 0.000 8.444 98 I HA -0.260 3.910 4.170 -0.000 0.000 0.126 98 I C -0.244 175.890 176.117 0.028 0.000 1.836 98 I CA 1.256 62.580 61.300 0.041 0.000 2.074 98 I CB -0.843 37.217 38.000 0.100 0.000 3.795 98 I HN 0.408 nan 8.210 nan 0.000 0.181 99 T N 1.475 116.032 114.554 0.005 0.000 3.080 99 T HA 0.304 4.654 4.350 -0.000 0.000 0.280 99 T C 1.326 176.029 174.700 0.005 0.000 0.926 99 T CA 0.086 62.190 62.100 0.007 0.000 0.883 99 T CB 0.580 69.444 68.868 -0.006 0.000 1.194 99 T HN 0.805 nan 8.240 nan 0.000 0.541 100 G N 3.239 112.037 108.800 -0.004 0.000 2.707 100 G HA2 0.197 4.157 3.960 -0.000 0.000 0.192 100 G HA3 0.197 4.157 3.960 -0.000 0.000 0.192 100 G C 0.718 175.634 174.900 0.025 0.000 1.471 100 G CA 0.723 45.821 45.100 -0.003 0.000 0.865 100 G HN 0.466 nan 8.290 nan 0.000 0.529 101 I N 0.402 120.999 120.570 0.045 0.000 5.908 101 I HA -0.198 3.972 4.170 -0.000 0.000 0.126 101 I C 0.929 177.077 176.117 0.053 0.000 1.818 101 I CA 0.687 62.028 61.300 0.068 0.000 2.044 101 I CB -3.193 34.853 38.000 0.078 0.000 3.408 101 I HN 0.427 nan 8.210 nan 0.000 0.171 102 S N 0.195 115.917 115.700 0.036 0.000 2.576 102 S HA 0.704 5.174 4.470 -0.000 0.000 0.276 102 S C 0.954 175.576 174.600 0.037 0.000 1.339 102 S CA -0.114 58.103 58.200 0.028 0.000 1.039 102 S CB 2.145 65.353 63.200 0.014 0.000 0.902 102 S HN 0.802 nan 8.310 nan 0.000 0.516 103 A N 0.000 122.839 122.820 0.032 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.058 52.037 0.035 0.000 0.836 103 A CB 0.000 19.017 19.000 0.027 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486