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 3dsg_1_B DATA FIRST_RESID 8 DATA SEQUENCE QGILSLALKD KAALYSAYXP FVKSGGIFVP TPKRYXLGDE VFLLLTLPDS DATA SEQUENCE SERLPVAGKV VWTTPAGAXX NRAAGIGVQF PDGPEGEAVR NKIETLLAG 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.025 176.000 0.041 0.000 1.003 8 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 8 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 9 G N 0.293 109.106 108.800 0.022 0.000 2.752 9 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.234 9 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.234 9 G C -0.560 174.391 174.900 0.085 0.000 1.367 9 G CA -0.230 44.880 45.100 0.015 0.000 0.879 9 G HN 0.742 nan 8.290 nan 0.000 0.563 10 I N 0.273 120.897 120.570 0.090 0.000 2.352 10 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 10 I C 0.360 176.577 176.117 0.167 0.000 1.036 10 I CA -0.651 60.772 61.300 0.204 0.000 1.336 10 I CB 1.179 39.290 38.000 0.185 0.000 1.407 10 I HN 0.446 nan 8.210 nan 0.000 0.497 11 L N 7.029 128.362 121.223 0.183 0.000 2.265 11 L HA 0.374 4.713 4.340 -0.000 0.000 0.288 11 L C 0.042 176.949 176.870 0.062 0.000 1.058 11 L CA 0.506 55.412 54.840 0.110 0.000 0.809 11 L CB 1.169 43.281 42.059 0.087 0.000 1.179 11 L HN 0.508 nan 8.230 nan 0.000 0.429 12 S N 4.264 119.990 115.700 0.045 0.000 2.593 12 S HA 0.813 5.283 4.470 -0.000 0.000 0.297 12 S C -1.144 173.456 174.600 0.001 0.000 1.112 12 S CA -0.553 57.661 58.200 0.023 0.000 1.043 12 S CB 1.066 64.285 63.200 0.033 0.000 1.054 12 S HN 0.564 nan 8.310 nan 0.000 0.516 13 L N 3.715 124.933 121.223 -0.008 0.000 2.541 13 L HA 0.765 5.104 4.340 -0.000 0.000 0.266 13 L C -0.872 175.998 176.870 -0.000 0.000 0.966 13 L CA -0.120 54.716 54.840 -0.007 0.000 0.871 13 L CB 1.178 43.227 42.059 -0.017 0.000 1.232 13 L HN 0.680 nan 8.230 nan 0.000 0.408 14 A N 6.010 128.835 122.820 0.009 0.000 2.287 14 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 14 A C -1.209 176.387 177.584 0.019 0.000 1.220 14 A CA -0.416 51.627 52.037 0.010 0.000 0.835 14 A CB 0.674 19.681 19.000 0.011 0.000 1.180 14 A HN 0.671 nan 8.150 nan 0.000 0.500 15 L N 3.370 124.604 121.223 0.019 0.000 2.276 15 L HA 0.345 4.685 4.340 -0.000 0.000 0.286 15 L C 1.492 178.378 176.870 0.026 0.000 1.024 15 L CA -0.427 54.431 54.840 0.030 0.000 0.826 15 L CB 1.479 43.560 42.059 0.037 0.000 1.211 15 L HN 0.980 nan 8.230 nan 0.000 0.422 16 K N 1.492 121.909 120.400 0.029 0.000 2.097 16 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 16 K C -0.098 176.515 176.600 0.022 0.000 1.050 16 K CA 1.360 57.661 56.287 0.023 0.000 0.938 16 K CB 0.330 32.844 32.500 0.024 0.000 0.718 16 K HN 0.864 nan 8.250 nan 0.000 0.442 17 D N -3.026 117.392 120.400 0.029 0.000 2.643 17 D HA 0.125 4.765 4.640 -0.000 0.000 0.283 17 D C -0.129 176.195 176.300 0.039 0.000 1.242 17 D CA -0.809 53.207 54.000 0.027 0.000 0.863 17 D CB 0.757 41.571 40.800 0.022 0.000 1.382 17 D HN -0.279 nan 8.370 nan 0.000 0.444 18 K N -0.368 120.053 120.400 0.035 0.000 2.209 18 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 18 K C 1.863 178.514 176.600 0.085 0.000 1.048 18 K CA 1.295 57.613 56.287 0.052 0.000 0.940 18 K CB -0.287 32.234 32.500 0.036 0.000 0.729 18 K HN 0.471 nan 8.250 nan 0.000 0.451 19 A N 1.550 124.405 122.820 0.059 0.000 1.902 19 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 19 A C 2.358 180.025 177.584 0.139 0.000 1.181 19 A CA 1.899 53.980 52.037 0.073 0.000 0.623 19 A CB -0.584 18.434 19.000 0.030 0.000 0.818 19 A HN 0.332 nan 8.150 nan 0.000 0.443 20 A N -0.807 122.077 122.820 0.106 0.000 1.929 20 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 20 A C 2.065 179.726 177.584 0.129 0.000 1.176 20 A CA 1.482 53.585 52.037 0.110 0.000 0.628 20 A CB -0.560 18.490 19.000 0.084 0.000 0.816 20 A HN 0.559 nan 8.150 nan 0.000 0.444 21 L N -1.141 120.153 121.223 0.120 0.000 1.971 21 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 21 L C 2.330 179.303 176.870 0.172 0.000 1.072 21 L CA 2.653 57.564 54.840 0.119 0.000 0.758 21 L CB -1.100 41.002 42.059 0.071 0.000 0.889 21 L HN 0.562 nan 8.230 nan 0.000 0.433 22 Y N -0.264 120.083 120.300 0.079 0.000 2.165 22 Y HA -0.289 4.260 4.550 -0.000 0.000 0.286 22 Y C 2.836 178.799 175.900 0.106 0.000 1.155 22 Y CA 2.233 60.389 58.100 0.093 0.000 1.164 22 Y CB -0.532 37.965 38.460 0.063 0.000 0.978 22 Y HN 0.472 nan 8.280 nan 0.000 0.513 23 S N -0.090 115.751 115.700 0.235 0.000 2.395 23 S HA -0.019 4.450 4.470 -0.000 0.000 0.225 23 S C 2.179 176.836 174.600 0.094 0.000 1.027 23 S CA 0.657 58.948 58.200 0.152 0.000 0.965 23 S CB -0.808 62.515 63.200 0.206 0.000 0.812 23 S HN 0.500 nan 8.310 nan 0.000 0.482 24 A N 0.379 123.282 122.820 0.139 0.000 1.930 24 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 24 A C 1.171 178.846 177.584 0.151 0.000 1.175 24 A CA 0.464 52.604 52.037 0.172 0.000 0.627 24 A CB -1.030 18.075 19.000 0.175 0.000 0.815 24 A HN 0.715 nan 8.150 nan 0.000 0.443 28 F N 1.232 120.974 119.950 -0.347 0.000 2.407 28 F HA 0.271 4.798 4.527 -0.000 0.000 0.299 28 F C 0.477 176.143 175.800 -0.223 0.000 1.097 28 F CA -0.292 57.559 58.000 -0.248 0.000 1.422 28 F CB -0.768 38.092 39.000 -0.233 0.000 1.067 28 F HN -0.338 nan 8.300 nan 0.000 0.539 29 V N 2.390 121.940 119.914 -0.607 0.000 2.555 29 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 29 V C 0.462 176.399 176.094 -0.263 0.000 1.044 29 V CA -1.035 60.999 62.300 -0.443 0.000 1.026 29 V CB 0.675 32.129 31.823 -0.615 0.000 0.981 29 V HN 0.159 nan 8.190 nan 0.000 0.480 30 K N 3.124 123.436 120.400 -0.146 0.000 2.491 30 K HA 0.076 4.396 4.320 -0.000 0.000 0.279 30 K C 0.943 177.485 176.600 -0.097 0.000 1.026 30 K CA 0.852 57.088 56.287 -0.086 0.000 1.070 30 K CB 0.046 32.520 32.500 -0.043 0.000 0.887 30 K HN 0.929 nan 8.250 nan 0.000 0.481 31 S N 1.003 116.669 115.700 -0.057 0.000 3.382 31 S HA -0.173 4.296 4.470 -0.000 0.000 0.293 31 S C 0.345 174.925 174.600 -0.033 0.000 1.262 31 S CA 0.557 58.756 58.200 -0.001 0.000 0.969 31 S CB -1.955 61.267 63.200 0.038 0.000 1.136 31 S HN 1.322 nan 8.310 nan 0.000 0.635 32 G N -0.966 107.712 108.800 -0.203 0.000 2.733 32 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 32 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 32 G C -0.094 174.195 174.900 -1.019 0.000 1.373 32 G CA -0.199 44.600 45.100 -0.501 0.000 0.838 32 G HN 1.687 nan 8.290 nan 0.000 0.588 33 G N -1.063 107.029 108.800 -1.180 0.000 2.645 33 G HA2 0.882 4.842 3.960 -0.000 0.000 0.292 33 G HA3 0.882 4.842 3.960 -0.000 0.000 0.292 33 G C -1.312 173.222 174.900 -0.611 0.000 1.415 33 G CA 0.026 44.535 45.100 -0.984 0.000 0.785 33 G HN 1.773 nan 8.290 nan 0.000 0.483 34 I N -0.859 119.558 120.570 -0.255 0.000 2.785 34 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 34 I C -1.949 174.188 176.117 0.034 0.000 1.446 34 I CA -0.910 60.392 61.300 0.003 0.000 1.028 34 I CB 2.277 40.400 38.000 0.205 0.000 1.349 34 I HN 0.535 nan 8.210 nan 0.000 0.438 35 F N 7.812 127.753 119.950 -0.016 0.000 2.385 35 F HA 0.634 5.161 4.527 -0.000 0.000 0.360 35 F C -0.977 174.845 175.800 0.038 0.000 1.122 35 F CA -0.410 57.599 58.000 0.015 0.000 1.090 35 F CB 1.089 40.102 39.000 0.022 0.000 1.150 35 F HN 0.053 nan 8.300 nan 0.000 0.472 36 V N 7.820 127.200 119.914 -0.890 0.000 2.350 36 V HA 0.334 4.453 4.120 -0.000 0.000 0.285 36 V C -2.274 173.418 176.094 -0.670 0.000 1.014 36 V CA -2.124 59.854 62.300 -0.536 0.000 0.831 36 V CB 1.137 32.779 31.823 -0.302 0.000 1.000 36 V HN 0.604 nan 8.190 nan 0.000 0.433 37 P HA 0.293 nan 4.420 nan 0.000 0.267 37 P C -0.182 177.076 177.300 -0.071 0.000 1.209 37 P CA 0.553 63.584 63.100 -0.115 0.000 0.763 37 P CB 0.627 32.344 31.700 0.029 0.000 0.816 38 T N 3.375 117.918 114.554 -0.018 0.000 3.087 38 T HA 0.427 4.777 4.350 -0.000 0.000 0.351 38 T C -2.720 172.026 174.700 0.078 0.000 1.520 38 T CA -1.193 60.932 62.100 0.042 0.000 1.111 38 T CB 1.446 70.363 68.868 0.082 0.000 1.353 38 T HN 0.138 nan 8.240 nan 0.000 0.481 39 P HA 0.340 nan 4.420 nan 0.000 0.272 39 P C -0.088 177.248 177.300 0.061 0.000 1.408 39 P CA -0.291 62.849 63.100 0.067 0.000 0.996 39 P CB 0.245 31.974 31.700 0.049 0.000 1.481 40 K N 0.838 121.288 120.400 0.083 0.000 2.168 40 K HA 0.301 4.621 4.320 -0.000 0.000 0.258 40 K C 0.502 177.131 176.600 0.049 0.000 1.010 40 K CA -0.346 55.960 56.287 0.033 0.000 0.929 40 K CB 1.099 33.608 32.500 0.014 0.000 0.998 40 K HN -0.008 nan 8.250 nan 0.000 0.479 41 R N 1.442 121.894 120.500 -0.080 0.000 2.532 41 R HA 0.382 4.721 4.340 -0.000 0.000 0.295 41 R C -0.876 175.322 176.300 -0.171 0.000 0.968 41 R CA -0.492 55.586 56.100 -0.037 0.000 0.916 41 R CB 0.919 31.202 30.300 -0.028 0.000 1.124 41 R HN 0.531 nan 8.270 nan 0.000 0.463 45 G N 1.091 109.925 108.800 0.056 0.000 2.195 45 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.224 45 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.224 45 G C -0.016 174.921 174.900 0.062 0.000 0.990 45 G CA -0.067 45.064 45.100 0.052 0.000 0.639 45 G HN 0.541 nan 8.290 nan 0.000 0.514 46 D N 1.777 122.226 120.400 0.081 0.000 2.493 46 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 46 D C 0.857 177.215 176.300 0.097 0.000 1.142 46 D CA 0.355 54.420 54.000 0.108 0.000 0.872 46 D CB 0.498 41.406 40.800 0.180 0.000 1.173 46 D HN 0.519 nan 8.370 nan 0.000 0.467 47 E N 0.573 120.831 120.200 0.096 0.000 2.585 47 E HA 0.117 4.467 4.350 -0.000 0.000 0.252 47 E C -0.469 176.213 176.600 0.136 0.000 0.981 47 E CA 0.303 56.763 56.400 0.099 0.000 0.943 47 E CB 0.828 30.584 29.700 0.094 0.000 0.923 47 E HN 0.088 nan 8.360 nan 0.000 0.486 48 V N 5.485 125.461 119.914 0.105 0.000 2.789 48 V HA 0.422 4.542 4.120 -0.000 0.000 0.311 48 V C -1.515 174.663 176.094 0.140 0.000 1.073 48 V CA -0.813 61.562 62.300 0.125 0.000 0.921 48 V CB 1.528 33.341 31.823 -0.016 0.000 1.009 48 V HN 0.577 nan 8.190 nan 0.000 0.426 49 F N 7.027 127.001 119.950 0.040 0.000 2.405 49 F HA 0.702 5.229 4.527 -0.001 0.000 0.355 49 F C -0.667 175.134 175.800 0.002 0.000 1.121 49 F CA -0.469 57.541 58.000 0.016 0.000 1.112 49 F CB 1.494 40.506 39.000 0.020 0.000 1.126 49 F HN 0.509 nan 8.300 nan 0.000 0.481 50 L N 7.399 128.396 121.223 -0.378 0.000 2.329 50 L HA 0.538 4.878 4.340 -0.000 0.000 0.279 50 L C -1.778 174.862 176.870 -0.384 0.000 1.014 50 L CA -0.633 54.051 54.840 -0.261 0.000 0.814 50 L CB 1.579 43.526 42.059 -0.186 0.000 1.257 50 L HN 0.623 nan 8.230 nan 0.000 0.424 51 L N 6.127 127.253 121.223 -0.161 0.000 2.319 51 L HA 0.499 4.838 4.340 -0.000 0.000 0.281 51 L C -1.491 175.332 176.870 -0.079 0.000 1.005 51 L CA -0.788 53.980 54.840 -0.120 0.000 0.828 51 L CB 1.663 43.733 42.059 0.019 0.000 1.227 51 L HN 0.655 nan 8.230 nan 0.000 0.415 52 L N 4.556 125.716 121.223 -0.104 0.000 2.349 52 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 52 L C -0.438 176.395 176.870 -0.061 0.000 0.996 52 L CA 0.127 54.921 54.840 -0.078 0.000 0.825 52 L CB 2.006 44.006 42.059 -0.099 0.000 1.243 52 L HN 0.495 nan 8.230 nan 0.000 0.412 53 T N 5.638 120.171 114.554 -0.035 0.000 2.753 53 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 53 T C 0.146 174.836 174.700 -0.017 0.000 0.981 53 T CA -0.471 61.614 62.100 -0.025 0.000 0.956 53 T CB 0.373 69.233 68.868 -0.013 0.000 0.936 53 T HN 0.456 nan 8.240 nan 0.000 0.463 54 L N 4.522 125.730 121.223 -0.024 0.000 2.397 54 L HA 0.328 4.668 4.340 -0.000 0.000 0.271 54 L C -2.063 174.801 176.870 -0.011 0.000 1.148 54 L CA -2.381 52.446 54.840 -0.022 0.000 0.825 54 L CB 0.137 42.174 42.059 -0.038 0.000 1.117 54 L HN 0.276 nan 8.230 nan 0.000 0.456 55 P HA -0.087 nan 4.420 nan 0.000 0.264 55 P C -0.086 177.212 177.300 -0.002 0.000 1.183 55 P CA 0.256 63.358 63.100 0.003 0.000 0.763 55 P CB 0.258 31.965 31.700 0.011 0.000 0.807 56 D N -0.229 120.171 120.400 -0.000 0.000 2.792 56 D HA -0.175 4.465 4.640 -0.000 0.000 0.231 56 D C -0.023 176.272 176.300 -0.007 0.000 1.160 56 D CA 1.107 55.105 54.000 -0.003 0.000 0.697 56 D CB -0.538 40.261 40.800 -0.002 0.000 1.070 56 D HN 0.296 nan 8.370 nan 0.000 0.426 57 S N -1.532 114.162 115.700 -0.010 0.000 2.687 57 S HA 0.480 4.950 4.470 -0.000 0.000 0.283 57 S C 1.297 175.891 174.600 -0.011 0.000 1.170 57 S CA 0.189 58.380 58.200 -0.014 0.000 1.008 57 S CB 1.649 64.837 63.200 -0.021 0.000 1.026 57 S HN 0.199 nan 8.310 nan 0.000 0.541 58 S N 0.912 116.605 115.700 -0.012 0.000 2.512 58 S HA 0.190 4.659 4.470 -0.000 0.000 0.216 58 S C 0.301 174.895 174.600 -0.011 0.000 1.006 58 S CA -0.423 57.772 58.200 -0.009 0.000 0.915 58 S CB -0.277 62.919 63.200 -0.007 0.000 0.824 58 S HN 0.820 nan 8.310 nan 0.000 0.497 59 E N 1.503 121.693 120.200 -0.016 0.000 2.191 59 E HA 0.431 4.780 4.350 -0.000 0.000 0.274 59 E C -0.987 175.598 176.600 -0.025 0.000 0.948 59 E CA -1.032 55.356 56.400 -0.019 0.000 0.802 59 E CB 1.113 30.800 29.700 -0.022 0.000 1.137 59 E HN 0.165 nan 8.360 nan 0.000 0.397 60 R N 2.403 122.889 120.500 -0.023 0.000 2.265 60 R HA 0.318 4.658 4.340 -0.000 0.000 0.319 60 R C -0.863 175.407 176.300 -0.051 0.000 1.006 60 R CA -0.916 55.166 56.100 -0.030 0.000 0.880 60 R CB 0.743 31.036 30.300 -0.011 0.000 1.077 60 R HN 0.392 nan 8.270 nan 0.000 0.454 61 L N 5.685 126.857 121.223 -0.085 0.000 2.277 61 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 61 L C -2.278 174.477 176.870 -0.192 0.000 1.028 61 L CA -2.797 51.966 54.840 -0.129 0.000 0.835 61 L CB 1.113 43.080 42.059 -0.153 0.000 1.215 61 L HN 0.396 nan 8.230 nan 0.000 0.425 62 P HA 0.327 nan 4.420 nan 0.000 0.280 62 P C -0.965 176.100 177.300 -0.392 0.000 1.244 62 P CA -0.318 62.571 63.100 -0.352 0.000 0.784 62 P CB 1.278 32.853 31.700 -0.209 0.000 0.913 63 V N 2.341 121.942 119.914 -0.520 0.000 2.577 63 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 63 V C -0.012 175.852 176.094 -0.382 0.000 1.042 63 V CA -0.952 61.107 62.300 -0.402 0.000 0.872 63 V CB 1.839 33.420 31.823 -0.403 0.000 0.998 63 V HN 0.586 nan 8.190 nan 0.000 0.423 64 A N 3.582 126.278 122.820 -0.207 0.000 2.582 64 A HA 0.806 5.125 4.320 -0.000 0.000 0.336 64 A C 0.496 178.069 177.584 -0.019 0.000 1.445 64 A CA 0.178 52.172 52.037 -0.071 0.000 0.997 64 A CB 0.082 19.094 19.000 0.020 0.000 1.148 64 A HN 1.079 nan 8.150 nan 0.000 0.514 65 G N 0.812 109.605 108.800 -0.011 0.000 2.667 65 G HA2 0.607 4.566 3.960 -0.000 0.000 0.310 65 G HA3 0.607 4.566 3.960 -0.000 0.000 0.310 65 G C -0.655 174.267 174.900 0.036 0.000 1.259 65 G CA -0.649 44.470 45.100 0.031 0.000 1.019 65 G HN 0.629 nan 8.290 nan 0.000 0.496 66 K N -0.170 120.253 120.400 0.039 0.000 2.427 66 K HA 0.443 4.763 4.320 -0.000 0.000 0.252 66 K C -0.938 175.673 176.600 0.018 0.000 0.931 66 K CA -0.621 55.686 56.287 0.034 0.000 0.793 66 K CB 2.420 34.944 32.500 0.042 0.000 1.211 66 K HN 0.234 nan 8.250 nan 0.000 0.426 67 V N 5.224 125.146 119.914 0.014 0.000 2.403 67 V HA 0.001 4.121 4.120 -0.000 0.000 0.265 67 V C 1.076 177.204 176.094 0.057 0.000 1.034 67 V CA 0.002 62.309 62.300 0.011 0.000 1.036 67 V CB 0.354 32.176 31.823 -0.002 0.000 1.032 67 V HN 0.670 nan 8.190 nan 0.000 0.478 68 V N 1.466 121.439 119.914 0.098 0.000 3.556 68 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 68 V C 0.032 176.288 176.094 0.270 0.000 1.422 68 V CA -0.212 62.173 62.300 0.141 0.000 1.038 68 V CB 0.487 32.372 31.823 0.104 0.000 0.850 68 V HN 0.805 nan 8.190 nan 0.000 0.437 69 W N 1.543 122.863 121.300 0.032 0.000 3.818 69 W HA 0.557 5.216 4.660 -0.001 0.000 0.283 69 W C -1.548 175.023 176.519 0.087 0.000 1.265 69 W CA 0.300 57.683 57.345 0.063 0.000 1.226 69 W CB 1.448 30.954 29.460 0.077 0.000 1.281 69 W HN 0.147 nan 8.180 nan 0.000 0.539 70 T N 1.723 115.901 114.554 -0.627 0.000 2.942 70 T HA 0.878 5.228 4.350 -0.000 0.000 0.289 70 T C -0.857 173.543 174.700 -0.500 0.000 1.044 70 T CA -0.379 61.509 62.100 -0.354 0.000 1.023 70 T CB 2.318 71.078 68.868 -0.180 0.000 1.123 70 T HN 0.323 nan 8.240 nan 0.000 0.512 71 T N 2.756 117.245 114.554 -0.109 0.000 3.105 71 T HA 0.500 4.849 4.350 -0.000 0.000 0.321 71 T C -2.510 172.226 174.700 0.059 0.000 1.135 71 T CA -0.962 61.136 62.100 -0.003 0.000 1.053 71 T CB 2.030 71.003 68.868 0.175 0.000 1.133 71 T HN 0.566 nan 8.240 nan 0.000 0.463 72 P HA 0.452 nan 4.420 nan 0.000 0.256 72 P C -0.114 177.219 177.300 0.054 0.000 1.384 72 P CA -0.075 63.047 63.100 0.038 0.000 0.879 72 P CB -0.477 31.228 31.700 0.009 0.000 1.403 73 A N -0.970 121.897 122.820 0.078 0.000 2.432 73 A HA 0.100 4.420 4.320 -0.000 0.000 0.685 73 A C 1.008 178.621 177.584 0.048 0.000 0.141 73 A CA -0.101 51.979 52.037 0.072 0.000 0.039 73 A CB -1.804 17.235 19.000 0.064 0.000 3.967 73 A HN 0.353 nan 8.150 nan 0.000 0.547 74 G N 1.170 109.997 108.800 0.045 0.000 2.624 74 G HA2 0.647 4.607 3.960 -0.000 0.000 0.216 74 G HA3 0.647 4.607 3.960 -0.000 0.000 0.216 74 G C 0.867 175.784 174.900 0.028 0.000 1.274 74 G CA 1.810 46.929 45.100 0.031 0.000 0.856 74 G HN 2.555 nan 8.290 nan 0.000 0.555 79 R N 1.425 121.937 120.500 0.021 0.000 2.623 79 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 79 R C -0.004 176.342 176.300 0.076 0.000 1.043 79 R CA 0.393 56.511 56.100 0.031 0.000 1.083 79 R CB 0.412 30.675 30.300 -0.062 0.000 0.974 79 R HN 0.116 nan 8.270 nan 0.000 0.436 80 A N 3.351 126.255 122.820 0.138 0.000 2.386 80 A HA 0.410 4.730 4.320 -0.000 0.000 0.248 80 A C 0.034 177.766 177.584 0.248 0.000 1.082 80 A CA 0.087 52.227 52.037 0.171 0.000 0.789 80 A CB 0.337 19.446 19.000 0.181 0.000 1.025 80 A HN 0.980 nan 8.150 nan 0.000 0.490 81 A N 0.524 123.456 122.820 0.187 0.000 2.565 81 A HA 0.517 4.837 4.320 -0.000 0.000 0.237 81 A C 0.940 178.672 177.584 0.248 0.000 1.053 81 A CA 0.971 53.123 52.037 0.192 0.000 0.755 81 A CB -0.533 18.537 19.000 0.116 0.000 0.980 81 A HN 2.600 nan 8.150 nan 0.000 0.506 82 G N 0.221 109.193 108.800 0.288 0.000 2.327 82 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 82 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 82 G C -0.911 174.067 174.900 0.131 0.000 1.290 82 G CA -0.225 44.940 45.100 0.108 0.000 0.857 82 G HN 1.847 nan 8.290 nan 0.000 0.520 83 I N -2.202 118.215 120.570 -0.255 0.000 2.730 83 I HA 0.830 5.000 4.170 -0.000 0.000 0.298 83 I C 0.331 176.405 176.117 -0.072 0.000 1.089 83 I CA -1.214 60.052 61.300 -0.058 0.000 1.041 83 I CB 2.447 40.321 38.000 -0.210 0.000 1.235 83 I HN 0.906 nan 8.210 nan 0.000 0.423 84 G N 4.880 113.873 108.800 0.321 0.000 2.365 84 G HA2 0.500 4.460 3.960 -0.000 0.000 0.293 84 G HA3 0.500 4.460 3.960 -0.000 0.000 0.293 84 G C -0.478 174.471 174.900 0.083 0.000 1.128 84 G CA -0.324 44.953 45.100 0.296 0.000 0.971 84 G HN 0.481 nan 8.290 nan 0.000 0.422 85 V N 3.407 123.318 119.914 -0.005 0.000 2.357 85 V HA 0.308 4.428 4.120 -0.000 0.000 0.284 85 V C 0.192 176.267 176.094 -0.031 0.000 1.018 85 V CA -0.803 61.488 62.300 -0.016 0.000 0.841 85 V CB 1.366 33.179 31.823 -0.017 0.000 0.991 85 V HN 0.808 nan 8.190 nan 0.000 0.437 86 Q N 4.036 123.824 119.800 -0.020 0.000 2.274 86 Q HA 0.418 4.758 4.340 -0.000 0.000 0.256 86 Q C -0.853 175.219 176.000 0.121 0.000 0.927 86 Q CA -0.757 55.012 55.803 -0.057 0.000 0.939 86 Q CB 0.749 29.458 28.738 -0.048 0.000 1.201 86 Q HN 0.590 nan 8.270 nan 0.000 0.426 87 F N 5.515 125.438 119.950 -0.044 0.000 2.629 87 F HA 0.091 4.618 4.527 -0.000 0.000 0.377 87 F C -1.570 174.214 175.800 -0.027 0.000 1.101 87 F CA -2.099 55.879 58.000 -0.035 0.000 1.301 87 F CB -0.667 38.319 39.000 -0.023 0.000 1.062 87 F HN 0.476 nan 8.300 nan 0.000 0.583 88 P HA 0.023 nan 4.420 nan 0.000 0.274 88 P C -0.439 176.912 177.300 0.085 0.000 1.246 88 P CA -0.400 62.752 63.100 0.087 0.000 0.795 88 P CB 0.792 32.516 31.700 0.041 0.000 1.006 89 D N -0.580 119.854 120.400 0.057 0.000 2.455 89 D HA 0.379 5.018 4.640 -0.000 0.000 0.241 89 D C 0.983 177.301 176.300 0.031 0.000 1.138 89 D CA 1.729 55.754 54.000 0.042 0.000 0.877 89 D CB -0.078 40.741 40.800 0.031 0.000 1.187 89 D HN 0.719 nan 8.370 nan 0.000 0.451 90 G N 3.464 112.281 108.800 0.028 0.000 2.685 90 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.387 90 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.387 90 G C -1.672 173.236 174.900 0.013 0.000 1.324 90 G CA -0.443 44.668 45.100 0.018 0.000 0.878 90 G HN 0.428 nan 8.290 nan 0.000 0.527 91 P HA -0.095 nan 4.420 nan 0.000 0.217 91 P C 1.541 178.833 177.300 -0.014 0.000 1.158 91 P CA 2.105 65.204 63.100 -0.002 0.000 0.887 91 P CB 0.001 31.699 31.700 -0.004 0.000 0.792 92 E N -1.372 118.814 120.200 -0.024 0.000 2.216 92 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 92 E C 2.183 178.733 176.600 -0.083 0.000 0.988 92 E CA 0.981 57.351 56.400 -0.051 0.000 0.834 92 E CB -0.557 29.111 29.700 -0.054 0.000 0.772 92 E HN 0.288 nan 8.360 nan 0.000 0.479 93 G N 0.941 109.711 108.800 -0.049 0.000 2.396 93 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.214 93 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.214 93 G C 1.382 176.297 174.900 0.025 0.000 1.166 93 G CA 0.227 45.310 45.100 -0.028 0.000 0.793 93 G HN 0.167 nan 8.290 nan 0.000 0.533 94 E N 0.356 120.574 120.200 0.030 0.000 2.077 94 E HA -0.072 4.277 4.350 -0.000 0.000 0.193 94 E C 2.825 179.430 176.600 0.008 0.000 0.989 94 E CA 0.923 57.346 56.400 0.039 0.000 0.800 94 E CB -0.170 29.545 29.700 0.024 0.000 0.746 94 E HN 0.333 nan 8.360 nan 0.000 0.452 95 A N 0.340 123.144 122.820 -0.027 0.000 1.908 95 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 95 A C 2.385 179.925 177.584 -0.074 0.000 1.181 95 A CA 1.747 53.756 52.037 -0.047 0.000 0.627 95 A CB -0.739 18.228 19.000 -0.056 0.000 0.818 95 A HN 0.217 nan 8.150 nan 0.000 0.445 96 V N -0.205 119.630 119.914 -0.131 0.000 2.343 96 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 96 V C 2.600 178.644 176.094 -0.084 0.000 1.051 96 V CA 2.243 64.415 62.300 -0.214 0.000 1.036 96 V CB -0.894 30.615 31.823 -0.523 0.000 0.654 96 V HN 0.643 nan 8.190 nan 0.000 0.451 97 R N 0.296 120.821 120.500 0.041 0.000 2.066 97 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 97 R C 2.300 178.615 176.300 0.026 0.000 1.131 97 R CA 1.769 57.974 56.100 0.176 0.000 0.955 97 R CB -0.331 30.122 30.300 0.254 0.000 0.851 97 R HN 0.597 nan 8.270 nan 0.000 0.432 98 N N 0.303 119.010 118.700 0.011 0.000 2.120 98 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 98 N C 1.519 177.006 175.510 -0.039 0.000 1.024 98 N CA 1.327 54.371 53.050 -0.009 0.000 0.852 98 N CB 0.045 38.527 38.487 -0.007 0.000 1.003 98 N HN 0.256 nan 8.380 nan 0.000 0.424 99 K N 0.809 121.175 120.400 -0.056 0.000 2.057 99 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 99 K C 2.088 178.633 176.600 -0.092 0.000 1.049 99 K CA 0.879 57.125 56.287 -0.068 0.000 0.931 99 K CB -0.028 32.428 32.500 -0.074 0.000 0.714 99 K HN 0.191 nan 8.250 nan 0.000 0.440 100 I N 1.157 121.644 120.570 -0.138 0.000 2.113 100 I HA -0.275 3.894 4.170 -0.000 0.000 0.238 100 I C 2.222 178.213 176.117 -0.210 0.000 1.070 100 I CA 1.473 62.630 61.300 -0.239 0.000 1.332 100 I CB -0.351 37.372 38.000 -0.462 0.000 1.044 100 I HN 0.220 nan 8.210 nan 0.000 0.402 101 E N 0.289 120.382 120.200 -0.179 0.000 2.085 101 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 101 E C 2.175 178.752 176.600 -0.038 0.000 0.994 101 E CA 2.082 58.430 56.400 -0.087 0.000 0.801 101 E CB -0.246 29.443 29.700 -0.019 0.000 0.743 101 E HN 0.575 nan 8.360 nan 0.000 0.453 102 T N 0.225 114.756 114.554 -0.038 0.000 2.788 102 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 102 T C 1.957 176.644 174.700 -0.021 0.000 1.044 102 T CA 0.900 62.987 62.100 -0.022 0.000 1.139 102 T CB -0.261 68.596 68.868 -0.020 0.000 0.867 102 T HN 0.083 nan 8.240 nan 0.000 0.454 103 L N -0.186 121.015 121.223 -0.036 0.000 2.201 103 L HA 0.174 4.514 4.340 -0.000 0.000 0.212 103 L C 2.420 179.290 176.870 0.000 0.000 1.105 103 L CA 0.959 55.785 54.840 -0.022 0.000 0.775 103 L CB -0.237 41.803 42.059 -0.031 0.000 0.913 103 L HN 0.324 nan 8.230 nan 0.000 0.440 104 L N -1.503 119.722 121.223 0.003 0.000 2.585 104 L HA 0.139 4.479 4.340 -0.000 0.000 0.226 104 L C 2.494 179.397 176.870 0.056 0.000 1.113 104 L CA 0.091 54.960 54.840 0.050 0.000 0.876 104 L CB -0.247 41.854 42.059 0.069 0.000 1.072 104 L HN 0.121 nan 8.230 nan 0.000 0.468 105 A N 0.547 123.386 122.820 0.031 0.000 1.898 105 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 105 A C 1.528 179.128 177.584 0.027 0.000 1.181 105 A CA 1.317 53.373 52.037 0.030 0.000 0.620 105 A CB -0.765 18.246 19.000 0.018 0.000 0.819 105 A HN 0.351 nan 8.150 nan 0.000 0.442 106 G N 0.000 108.812 108.800 0.020 0.000 5.446 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.108 45.100 0.014 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925