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 2i4r_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXXXXLAVV GDPDFTIGFX LAGISDIYEV TSDEEIVKAV EDVLKRDDVG DATA SEQUENCE VVIXKQEYLK KLPPVLRREI DEKVEPTFVS VG 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.747 174.600 0.245 0.000 1.055 -2 S CA 0.000 58.318 58.200 0.197 0.000 1.107 -2 S CB 0.000 63.245 63.200 0.075 0.000 0.593 5 A N 4.136 126.918 122.820 -0.063 0.000 2.374 5 A HA 0.925 5.245 4.320 0.000 0.000 0.317 5 A C -1.426 176.117 177.584 -0.069 0.000 1.094 5 A CA -0.524 51.511 52.037 -0.002 0.000 0.765 5 A CB 2.154 21.207 19.000 0.088 0.000 1.268 5 A HN 0.414 nan 8.150 nan 0.000 0.438 6 V N 1.474 121.378 119.914 -0.015 0.000 2.656 6 V HA 0.558 4.678 4.120 0.000 0.000 0.307 6 V C -0.680 175.475 176.094 0.102 0.000 1.051 6 V CA -0.532 61.719 62.300 -0.082 0.000 0.893 6 V CB 1.836 33.464 31.823 -0.325 0.000 0.999 6 V HN 0.688 nan 8.190 nan 0.000 0.426 7 V N 3.064 123.025 119.914 0.078 0.000 2.487 7 V HA 1.024 5.144 4.120 0.000 0.000 0.298 7 V C 0.427 176.587 176.094 0.110 0.000 1.028 7 V CA 0.281 62.660 62.300 0.133 0.000 0.860 7 V CB 1.187 33.046 31.823 0.061 0.000 0.991 7 V HN 1.234 nan 8.190 nan 0.000 0.427 8 G N 3.286 112.209 108.800 0.205 0.000 2.316 8 G HA2 0.301 4.261 3.960 0.000 0.000 0.296 8 G HA3 0.301 4.261 3.960 0.000 0.000 0.296 8 G C -1.551 173.496 174.900 0.244 0.000 1.399 8 G CA -0.666 44.531 45.100 0.162 0.000 0.833 8 G HN 0.703 nan 8.290 nan 0.000 0.565 9 D N 0.539 121.077 120.400 0.231 0.000 2.382 9 D HA 0.171 4.811 4.640 0.000 0.000 0.240 9 D C -1.259 175.183 176.300 0.237 0.000 1.146 9 D CA -0.809 53.313 54.000 0.204 0.000 0.897 9 D CB 1.828 42.735 40.800 0.178 0.000 1.197 9 D HN 0.173 nan 8.370 nan 0.000 0.432 10 P HA -0.222 nan 4.420 nan 0.000 0.217 10 P C 0.677 178.065 177.300 0.147 0.000 1.148 10 P CA 1.276 64.464 63.100 0.146 0.000 0.834 10 P CB 0.278 32.037 31.700 0.097 0.000 0.783 11 D N -1.395 119.097 120.400 0.153 0.000 2.149 11 D HA -0.087 4.553 4.640 0.000 0.000 0.201 11 D C 1.649 178.043 176.300 0.157 0.000 0.972 11 D CA 0.651 54.725 54.000 0.124 0.000 0.835 11 D CB -0.839 40.029 40.800 0.113 0.000 0.966 11 D HN 0.104 nan 8.370 nan 0.000 0.476 12 F N 0.750 120.756 119.950 0.093 0.000 2.206 12 F HA -0.088 4.439 4.527 0.000 0.000 0.298 12 F C 2.144 178.091 175.800 0.244 0.000 1.090 12 F CA 1.636 59.715 58.000 0.132 0.000 1.323 12 F CB -0.319 38.763 39.000 0.137 0.000 1.028 12 F HN -0.053 nan 8.300 nan 0.000 0.492 13 T N -1.887 112.920 114.554 0.421 0.000 3.129 13 T HA 0.012 4.362 4.350 0.000 0.000 0.251 13 T C 1.730 176.569 174.700 0.233 0.000 1.117 13 T CA 0.634 62.986 62.100 0.421 0.000 1.034 13 T CB -0.591 68.493 68.868 0.360 0.000 0.968 13 T HN 0.304 nan 8.240 nan 0.000 0.526 14 I N 2.415 123.037 120.570 0.087 0.000 2.333 14 I HA 0.258 4.428 4.170 0.000 0.000 0.246 14 I C 2.463 178.537 176.117 -0.072 0.000 1.106 14 I CA 0.985 62.296 61.300 0.017 0.000 1.411 14 I CB -0.772 37.229 38.000 0.001 0.000 1.082 14 I HN 0.310 nan 8.210 nan 0.000 0.420 15 G N -0.084 108.575 108.800 -0.234 0.000 2.498 15 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 15 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 15 G C 0.748 175.412 174.900 -0.394 0.000 1.119 15 G CA 0.200 45.079 45.100 -0.368 0.000 0.766 15 G HN 0.320 nan 8.290 nan 0.000 0.552 19 A N 0.256 123.070 122.820 -0.011 0.000 2.302 19 A HA 0.541 4.861 4.320 0.000 0.000 0.219 19 A C 1.624 179.224 177.584 0.026 0.000 1.243 19 A CA 1.133 53.169 52.037 -0.002 0.000 0.856 19 A CB -0.359 18.635 19.000 -0.010 0.000 0.893 19 A HN 0.715 nan 8.150 nan 0.000 0.491 20 G N -0.558 108.259 108.800 0.030 0.000 2.258 20 G HA2 -0.223 3.738 3.960 0.000 0.000 0.233 20 G HA3 -0.223 3.738 3.960 0.000 0.000 0.233 20 G C 0.252 175.177 174.900 0.041 0.000 1.006 20 G CA 0.002 45.120 45.100 0.030 0.000 0.620 20 G HN 0.474 nan 8.290 nan 0.000 0.511 21 I N 2.603 123.214 120.570 0.068 0.000 2.668 21 I HA 0.296 4.466 4.170 0.000 0.000 0.285 21 I C 1.378 177.525 176.117 0.050 0.000 1.168 21 I CA 1.134 62.474 61.300 0.066 0.000 1.424 21 I CB 1.117 39.181 38.000 0.106 0.000 1.377 21 I HN 0.361 nan 8.210 nan 0.000 0.560 22 S N 2.185 117.899 115.700 0.023 0.000 2.855 22 S HA 0.147 4.617 4.470 0.000 0.000 0.249 22 S C 0.095 174.684 174.600 -0.019 0.000 1.033 22 S CA -0.593 57.611 58.200 0.007 0.000 1.038 22 S CB 0.049 63.249 63.200 0.001 0.000 0.960 22 S HN 0.637 nan 8.310 nan 0.000 0.548 23 D N 1.888 122.278 120.400 -0.017 0.000 2.930 23 D HA 0.413 5.053 4.640 0.000 0.000 0.304 23 D C -0.837 175.445 176.300 -0.029 0.000 1.298 23 D CA -0.293 53.682 54.000 -0.042 0.000 0.949 23 D CB 0.021 40.817 40.800 -0.007 0.000 1.013 23 D HN 0.282 nan 8.370 nan 0.000 0.510 24 I N 1.332 121.869 120.570 -0.055 0.000 2.428 24 I HA 0.223 4.393 4.170 0.000 0.000 0.296 24 I C -0.384 175.685 176.117 -0.080 0.000 0.985 24 I CA -0.595 60.712 61.300 0.011 0.000 1.260 24 I CB 1.105 39.138 38.000 0.055 0.000 1.389 24 I HN 0.049 nan 8.210 nan 0.000 0.484 25 Y N 3.498 123.819 120.300 0.035 0.000 2.575 25 Y HA 0.373 4.923 4.550 0.000 0.000 0.326 25 Y C -0.004 175.933 175.900 0.063 0.000 0.979 25 Y CA -0.690 57.433 58.100 0.037 0.000 1.286 25 Y CB 0.924 39.401 38.460 0.029 0.000 1.093 25 Y HN 0.484 nan 8.280 nan 0.000 0.501 26 E N 2.595 122.887 120.200 0.153 0.000 2.104 26 E HA 0.300 4.650 4.350 0.000 0.000 0.278 26 E C -1.023 175.652 176.600 0.124 0.000 1.127 26 E CA -0.144 56.338 56.400 0.137 0.000 0.897 26 E CB 0.824 30.579 29.700 0.093 0.000 1.043 26 E HN 0.332 nan 8.360 nan 0.000 0.410 27 V N 3.530 123.522 119.914 0.130 0.000 2.769 27 V HA 0.521 4.641 4.120 0.000 0.000 0.312 27 V C 0.441 176.566 176.094 0.051 0.000 1.061 27 V CA 0.284 62.628 62.300 0.074 0.000 0.931 27 V CB 2.036 33.886 31.823 0.045 0.000 1.010 27 V HN 0.930 nan 8.190 nan 0.000 0.433 28 T N 0.142 114.699 114.554 0.004 0.000 3.469 28 T HA 0.192 4.542 4.350 0.000 0.000 0.242 28 T C 0.752 175.420 174.700 -0.053 0.000 0.994 28 T CA 0.641 62.740 62.100 -0.001 0.000 1.152 28 T CB -0.382 68.499 68.868 0.021 0.000 1.205 28 T HN 1.106 nan 8.240 nan 0.000 0.372 29 S N 2.277 117.949 115.700 -0.046 0.000 2.531 29 S HA 0.191 4.661 4.470 0.000 0.000 0.279 29 S C 0.858 175.398 174.600 -0.101 0.000 1.305 29 S CA -0.291 57.873 58.200 -0.059 0.000 1.058 29 S CB 0.639 63.818 63.200 -0.035 0.000 0.899 29 S HN 0.350 nan 8.310 nan 0.000 0.493 30 D N 2.476 122.808 120.400 -0.114 0.000 2.263 30 D HA -0.277 4.363 4.640 0.000 0.000 0.193 30 D C 1.817 178.046 176.300 -0.117 0.000 1.013 30 D CA 2.253 56.170 54.000 -0.138 0.000 0.892 30 D CB -0.019 40.725 40.800 -0.093 0.000 0.909 30 D HN 0.961 nan 8.370 nan 0.000 0.449 31 E N 0.384 120.537 120.200 -0.079 0.000 2.015 31 E HA -0.181 4.169 4.350 0.000 0.000 0.191 31 E C 1.989 178.555 176.600 -0.058 0.000 0.991 31 E CA 0.868 57.233 56.400 -0.058 0.000 0.802 31 E CB -0.733 28.944 29.700 -0.038 0.000 0.759 31 E HN 0.371 nan 8.360 nan 0.000 0.447 32 E N 0.929 121.098 120.200 -0.052 0.000 2.209 32 E HA -0.156 4.194 4.350 0.000 0.000 0.196 32 E C 2.209 178.778 176.600 -0.052 0.000 0.993 32 E CA 1.046 57.427 56.400 -0.032 0.000 0.819 32 E CB -0.267 29.425 29.700 -0.014 0.000 0.745 32 E HN 0.365 nan 8.360 nan 0.000 0.477 33 I N 0.624 121.122 120.570 -0.120 0.000 2.113 33 I HA -0.285 3.885 4.170 0.000 0.000 0.238 33 I C 2.328 178.378 176.117 -0.112 0.000 1.070 33 I CA 1.048 62.242 61.300 -0.177 0.000 1.332 33 I CB -0.335 37.443 38.000 -0.370 0.000 1.044 33 I HN 0.001 nan 8.210 nan 0.000 0.402 34 V N 0.858 120.712 119.914 -0.101 0.000 2.392 34 V HA -0.322 3.798 4.120 0.000 0.000 0.249 34 V C 2.468 178.533 176.094 -0.050 0.000 1.059 34 V CA 1.967 64.225 62.300 -0.069 0.000 1.051 34 V CB -0.894 30.892 31.823 -0.062 0.000 0.658 34 V HN 0.428 nan 8.190 nan 0.000 0.455 35 K N 0.459 120.837 120.400 -0.038 0.000 2.002 35 K HA -0.175 4.145 4.320 0.000 0.000 0.209 35 K C 2.316 178.902 176.600 -0.024 0.000 1.048 35 K CA 1.528 57.806 56.287 -0.016 0.000 0.930 35 K CB -0.420 32.083 32.500 0.006 0.000 0.714 35 K HN 0.396 nan 8.250 nan 0.000 0.438 36 A N 0.919 123.719 122.820 -0.033 0.000 1.884 36 A HA -0.194 4.126 4.320 0.000 0.000 0.219 36 A C 2.264 179.680 177.584 -0.280 0.000 1.197 36 A CA 2.275 54.231 52.037 -0.136 0.000 0.637 36 A CB -1.046 17.893 19.000 -0.103 0.000 0.827 36 A HN 0.210 nan 8.150 nan 0.000 0.450 37 V N -0.032 119.793 119.914 -0.148 0.000 2.392 37 V HA -0.297 3.823 4.120 0.000 0.000 0.249 37 V C 2.365 178.434 176.094 -0.042 0.000 1.059 37 V CA 2.377 64.638 62.300 -0.065 0.000 1.051 37 V CB -0.993 30.837 31.823 0.013 0.000 0.658 37 V HN 0.647 nan 8.190 nan 0.000 0.455 38 E N 0.019 120.191 120.200 -0.045 0.000 2.072 38 E HA -0.187 4.163 4.350 0.000 0.000 0.191 38 E C 2.020 178.611 176.600 -0.015 0.000 0.985 38 E CA 1.358 57.745 56.400 -0.021 0.000 0.801 38 E CB -0.189 29.501 29.700 -0.016 0.000 0.750 38 E HN 0.657 nan 8.360 nan 0.000 0.452 39 D N 0.673 121.060 120.400 -0.021 0.000 2.097 39 D HA -0.153 4.487 4.640 0.000 0.000 0.195 39 D C 2.100 178.410 176.300 0.016 0.000 0.989 39 D CA 0.809 54.829 54.000 0.032 0.000 0.827 39 D CB -0.553 40.330 40.800 0.139 0.000 0.966 39 D HN 0.029 nan 8.370 nan 0.000 0.456 40 V N 1.065 120.907 119.914 -0.120 0.000 2.490 40 V HA -0.174 3.946 4.120 0.000 0.000 0.250 40 V C 2.242 178.327 176.094 -0.014 0.000 1.061 40 V CA 1.150 63.385 62.300 -0.108 0.000 1.064 40 V CB -0.290 31.328 31.823 -0.341 0.000 0.670 40 V HN 0.166 nan 8.190 nan 0.000 0.461 41 L N -0.655 120.580 121.223 0.021 0.000 2.478 41 L HA -0.006 4.334 4.340 0.000 0.000 0.223 41 L C 2.354 179.241 176.870 0.029 0.000 1.140 41 L CA 1.028 55.903 54.840 0.058 0.000 0.842 41 L CB -0.355 41.745 42.059 0.068 0.000 0.953 41 L HN 0.279 nan 8.230 nan 0.000 0.452 42 K N 0.078 120.492 120.400 0.023 0.000 2.356 42 K HA 0.054 4.374 4.320 0.000 0.000 0.195 42 K C 0.733 177.346 176.600 0.022 0.000 1.037 42 K CA -0.061 56.239 56.287 0.021 0.000 1.014 42 K CB 0.437 32.952 32.500 0.024 0.000 0.815 42 K HN 0.213 nan 8.250 nan 0.000 0.507 43 R N 0.891 121.406 120.500 0.026 0.000 2.652 43 R HA 0.012 4.352 4.340 0.000 0.000 0.271 43 R C 0.561 176.860 176.300 -0.002 0.000 1.129 43 R CA 0.345 56.457 56.100 0.021 0.000 1.200 43 R CB 0.369 30.692 30.300 0.038 0.000 1.146 43 R HN 0.194 nan 8.270 nan 0.000 0.581 44 D N -0.627 119.765 120.400 -0.012 0.000 2.500 44 D HA -0.056 4.584 4.640 0.000 0.000 0.217 44 D C -0.140 176.124 176.300 -0.061 0.000 1.159 44 D CA 0.067 54.048 54.000 -0.032 0.000 0.828 44 D CB 0.325 41.114 40.800 -0.018 0.000 1.039 44 D HN 0.570 nan 8.370 nan 0.000 0.512 45 D N 0.532 120.902 120.400 -0.051 0.000 2.623 45 D HA 0.120 4.760 4.640 0.000 0.000 0.252 45 D C -0.298 175.959 176.300 -0.072 0.000 1.294 45 D CA -0.493 53.471 54.000 -0.061 0.000 0.824 45 D CB 0.370 41.161 40.800 -0.016 0.000 1.070 45 D HN -0.074 nan 8.370 nan 0.000 0.487 46 V N 0.808 120.661 119.914 -0.101 0.000 2.350 46 V HA 0.592 4.712 4.120 0.000 0.000 0.285 46 V C 1.279 177.283 176.094 -0.150 0.000 1.014 46 V CA -0.426 61.819 62.300 -0.092 0.000 0.831 46 V CB 1.514 33.296 31.823 -0.068 0.000 1.000 46 V HN 0.286 nan 8.190 nan 0.000 0.433 47 G N 3.352 112.087 108.800 -0.108 0.000 2.719 47 G HA2 0.303 4.263 3.960 0.000 0.000 0.211 47 G HA3 0.303 4.263 3.960 0.000 0.000 0.211 47 G C 0.167 175.049 174.900 -0.029 0.000 1.140 47 G CA 0.540 45.604 45.100 -0.060 0.000 0.790 47 G HN 0.614 nan 8.290 nan 0.000 0.529 48 V N -0.521 119.344 119.914 -0.081 0.000 3.000 48 V HA 0.654 4.774 4.120 0.000 0.000 0.300 48 V C -1.765 174.193 176.094 -0.228 0.000 1.251 48 V CA -0.811 61.408 62.300 -0.135 0.000 0.972 48 V CB 2.285 34.073 31.823 -0.059 0.000 1.065 48 V HN 0.227 nan 8.190 nan 0.000 0.431 49 V N 7.614 127.299 119.914 -0.383 0.000 2.525 49 V HA 0.647 4.767 4.120 0.000 0.000 0.299 49 V C -0.355 175.551 176.094 -0.313 0.000 1.034 49 V CA -0.315 61.731 62.300 -0.423 0.000 0.863 49 V CB 1.510 32.888 31.823 -0.742 0.000 0.999 49 V HN 0.859 nan 8.190 nan 0.000 0.423 53 Q N 1.702 121.398 119.800 -0.174 0.000 2.084 53 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 53 Q C 0.853 176.833 176.000 -0.032 0.000 0.978 53 Q CA 2.119 57.883 55.803 -0.065 0.000 0.844 53 Q CB 0.181 28.903 28.738 -0.025 0.000 0.898 53 Q HN 0.734 nan 8.270 nan 0.000 0.426 54 E N -1.447 118.726 120.200 -0.046 0.000 2.533 54 E HA -0.156 4.194 4.350 0.000 0.000 0.203 54 E C 0.778 177.550 176.600 0.287 0.000 1.101 54 E CA 0.492 56.938 56.400 0.076 0.000 0.894 54 E CB -0.355 29.391 29.700 0.076 0.000 0.843 54 E HN 0.542 nan 8.360 nan 0.000 0.552 55 Y N -0.661 119.608 120.300 -0.050 0.000 2.458 55 Y HA 0.132 4.682 4.550 0.000 0.000 0.254 55 Y C 2.699 178.572 175.900 -0.045 0.000 1.120 55 Y CA -0.169 57.900 58.100 -0.052 0.000 1.282 55 Y CB 0.551 38.973 38.460 -0.064 0.000 1.109 55 Y HN 0.224 nan 8.280 nan 0.000 0.526 56 L N 1.228 122.518 121.223 0.113 0.000 2.027 56 L HA -0.199 4.141 4.340 0.000 0.000 0.206 56 L C 2.363 179.236 176.870 0.005 0.000 1.074 56 L CA 2.463 57.321 54.840 0.029 0.000 0.745 56 L CB -1.508 40.553 42.059 0.002 0.000 0.898 56 L HN 0.335 nan 8.230 nan 0.000 0.433 57 K N -0.213 120.196 120.400 0.015 0.000 2.160 57 K HA -0.258 4.062 4.320 0.000 0.000 0.206 57 K C 1.966 178.558 176.600 -0.013 0.000 1.047 57 K CA 1.962 58.249 56.287 -0.000 0.000 0.930 57 K CB -0.501 32.004 32.500 0.009 0.000 0.720 57 K HN 0.614 nan 8.250 nan 0.000 0.450 58 K N 0.805 121.195 120.400 -0.016 0.000 2.555 58 K HA 0.100 4.420 4.320 0.000 0.000 0.193 58 K C 0.076 176.643 176.600 -0.056 0.000 1.032 58 K CA 0.235 56.492 56.287 -0.050 0.000 1.004 58 K CB -0.131 32.309 32.500 -0.101 0.000 0.804 58 K HN 0.215 nan 8.250 nan 0.000 0.496 59 L N 1.697 122.894 121.223 -0.044 0.000 2.309 59 L HA 0.314 4.654 4.340 0.000 0.000 0.282 59 L C -2.402 174.440 176.870 -0.047 0.000 1.036 59 L CA -2.587 52.222 54.840 -0.051 0.000 0.806 59 L CB 1.024 43.048 42.059 -0.057 0.000 1.220 59 L HN -0.296 nan 8.230 nan 0.000 0.429 60 P HA 0.067 nan 4.420 nan 0.000 0.263 60 P C -2.023 175.251 177.300 -0.044 0.000 1.195 60 P CA -0.870 62.206 63.100 -0.040 0.000 0.762 60 P CB 0.295 31.973 31.700 -0.037 0.000 0.799 61 P HA -0.217 nan 4.420 nan 0.000 0.219 61 P C 1.206 178.479 177.300 -0.044 0.000 1.145 61 P CA 1.101 64.177 63.100 -0.040 0.000 0.813 61 P CB -0.098 31.583 31.700 -0.032 0.000 0.771 62 V N -1.128 118.761 119.914 -0.041 0.000 2.358 62 V HA -0.194 3.926 4.120 0.000 0.000 0.246 62 V C 2.328 178.390 176.094 -0.053 0.000 1.047 62 V CA 1.506 63.782 62.300 -0.041 0.000 1.035 62 V CB -0.986 30.817 31.823 -0.033 0.000 0.658 62 V HN 0.130 nan 8.190 nan 0.000 0.452 63 L N -0.396 120.791 121.223 -0.060 0.000 2.095 63 L HA -0.077 4.263 4.340 0.000 0.000 0.204 63 L C 2.743 179.545 176.870 -0.112 0.000 1.080 63 L CA 1.256 56.048 54.840 -0.079 0.000 0.759 63 L CB -0.197 41.820 42.059 -0.070 0.000 0.914 63 L HN 0.223 nan 8.230 nan 0.000 0.439 64 R N 0.618 121.059 120.500 -0.098 0.000 2.159 64 R HA -0.157 4.183 4.340 0.000 0.000 0.237 64 R C 1.836 178.066 176.300 -0.117 0.000 1.131 64 R CA 1.660 57.694 56.100 -0.112 0.000 0.982 64 R CB -0.163 30.091 30.300 -0.076 0.000 0.868 64 R HN 0.246 nan 8.270 nan 0.000 0.453 65 R N -0.458 119.987 120.500 -0.092 0.000 2.586 65 R HA 0.292 4.632 4.340 0.000 0.000 0.336 65 R C 1.280 177.531 176.300 -0.081 0.000 1.060 65 R CA 0.742 56.794 56.100 -0.080 0.000 1.079 65 R CB -0.676 29.590 30.300 -0.055 0.000 1.317 65 R HN 0.576 nan 8.270 nan 0.000 0.568 66 E N 0.538 120.676 120.200 -0.103 0.000 2.251 66 E HA 0.147 4.497 4.350 0.000 0.000 0.194 66 E C 1.629 178.159 176.600 -0.117 0.000 0.964 66 E CA 0.865 57.211 56.400 -0.089 0.000 0.868 66 E CB -0.299 29.351 29.700 -0.083 0.000 0.828 66 E HN 0.876 nan 8.360 nan 0.000 0.481 67 I N -1.998 118.451 120.570 -0.201 0.000 3.749 67 I HA 0.137 4.307 4.170 0.000 0.000 0.314 67 I C 1.642 177.654 176.117 -0.176 0.000 1.267 67 I CA 0.642 61.772 61.300 -0.283 0.000 1.169 67 I CB 0.286 37.885 38.000 -0.668 0.000 1.009 67 I HN 0.085 nan 8.210 nan 0.000 0.444 68 D N 2.828 123.158 120.400 -0.117 0.000 2.087 68 D HA -0.289 4.351 4.640 0.000 0.000 0.192 68 D C 2.088 178.358 176.300 -0.050 0.000 0.993 68 D CA 2.682 56.638 54.000 -0.074 0.000 0.828 68 D CB 0.273 41.040 40.800 -0.056 0.000 0.968 68 D HN 0.582 nan 8.370 nan 0.000 0.448 69 E N 0.887 121.064 120.200 -0.039 0.000 2.031 69 E HA -0.153 4.197 4.350 0.000 0.000 0.193 69 E C 1.528 178.128 176.600 0.000 0.000 0.994 69 E CA 1.472 57.863 56.400 -0.014 0.000 0.800 69 E CB -0.793 28.903 29.700 -0.007 0.000 0.752 69 E HN 0.500 nan 8.360 nan 0.000 0.447 70 K N -1.769 118.630 120.400 -0.001 0.000 3.035 70 K HA -0.229 4.091 4.320 0.000 0.000 0.262 70 K C 1.390 178.037 176.600 0.079 0.000 1.024 70 K CA 0.331 56.653 56.287 0.059 0.000 0.748 70 K CB -2.349 30.184 32.500 0.056 0.000 1.247 70 K HN 0.678 nan 8.250 nan 0.000 0.482 71 V N -0.931 119.017 119.914 0.057 0.000 2.221 71 V HA -0.035 4.085 4.120 0.000 0.000 0.242 71 V C 0.769 176.899 176.094 0.060 0.000 1.041 71 V CA 2.379 64.709 62.300 0.049 0.000 0.995 71 V CB -0.473 31.369 31.823 0.033 0.000 0.635 71 V HN 0.501 nan 8.190 nan 0.000 0.448 72 E N 1.058 121.289 120.200 0.053 0.000 2.321 72 E HA 0.608 4.958 4.350 0.000 0.000 0.281 72 E C -2.951 173.669 176.600 0.034 0.000 0.910 72 E CA -0.887 55.534 56.400 0.034 0.000 0.770 72 E CB 0.927 30.620 29.700 -0.011 0.000 1.225 72 E HN 0.604 nan 8.360 nan 0.000 0.417 73 P HA 0.451 nan 4.420 nan 0.000 0.276 73 P C -0.153 177.217 177.300 0.116 0.000 1.261 73 P CA -0.160 62.947 63.100 0.013 0.000 0.800 73 P CB 0.929 32.551 31.700 -0.130 0.000 1.066 74 T N 1.183 115.773 114.554 0.060 0.000 2.845 74 T HA 0.384 4.734 4.350 0.000 0.000 0.288 74 T C -0.132 174.606 174.700 0.063 0.000 0.980 74 T CA 0.142 62.317 62.100 0.125 0.000 1.071 74 T CB -0.102 68.813 68.868 0.078 0.000 0.941 74 T HN 0.116 nan 8.240 nan 0.000 0.487 75 F N 1.883 121.828 119.950 -0.007 0.000 2.399 75 F HA 0.515 5.042 4.527 0.000 0.000 0.334 75 F C 0.171 175.967 175.800 -0.006 0.000 1.097 75 F CA -0.989 57.003 58.000 -0.014 0.000 1.076 75 F CB 1.270 40.258 39.000 -0.020 0.000 1.162 75 F HN 0.150 nan 8.300 nan 0.000 0.495 76 V N 2.741 122.707 119.914 0.086 0.000 2.380 76 V HA 0.307 4.427 4.120 0.000 0.000 0.286 76 V C -0.636 175.501 176.094 0.071 0.000 1.015 76 V CA -0.875 61.464 62.300 0.065 0.000 0.834 76 V CB 1.295 33.132 31.823 0.024 0.000 1.009 76 V HN 0.784 nan 8.190 nan 0.000 0.428 77 S N 4.350 120.095 115.700 0.076 0.000 2.457 77 S HA 0.682 5.152 4.470 0.000 0.000 0.289 77 S C -0.482 174.148 174.600 0.049 0.000 1.163 77 S CA -0.705 57.525 58.200 0.049 0.000 1.078 77 S CB 1.610 64.833 63.200 0.038 0.000 0.987 77 S HN 0.365 nan 8.310 nan 0.000 0.482 78 V N 3.773 123.718 119.914 0.052 0.000 2.385 78 V HA 0.566 4.686 4.120 0.000 0.000 0.269 78 V C 1.275 177.394 176.094 0.042 0.000 1.043 78 V CA -0.290 62.068 62.300 0.095 0.000 0.906 78 V CB 0.535 32.502 31.823 0.240 0.000 0.995 78 V HN 1.096 nan 8.190 nan 0.000 0.467 79 G N 0.000 108.825 108.800 0.042 0.000 5.446 79 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 79 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 79 G CA 0.000 45.114 45.100 0.024 0.000 0.502 79 G HN 0.000 nan 8.290 nan 0.000 0.925