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 2dvr_1_C DATA FIRST_RESID 10 DATA SEQUENCE TNQLQYLHKV VXKALWKHQF AWPFRQPVDA VKLGLPDYHK IIKQPXDXGT DATA SEQUENCE IKRRLENNYY WAASECXQDF NTXFTNCYIY NKPTDDIVLX AQTLEKIFLQ DATA SEQUENCE KVASXPQ 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.729 174.700 0.049 0.000 1.109 10 T CA 0.000 62.113 62.100 0.022 0.000 1.349 10 T CB 0.000 68.884 68.868 0.027 0.000 0.612 11 N N 1.840 120.561 118.700 0.034 0.000 2.094 11 N HA -0.098 4.642 4.740 0.000 0.000 0.191 11 N C 1.923 177.482 175.510 0.083 0.000 1.023 11 N CA 2.162 55.242 53.050 0.050 0.000 0.857 11 N CB -0.177 38.321 38.487 0.018 0.000 1.013 11 N HN 0.600 nan 8.380 nan 0.000 0.426 12 Q N -0.322 119.513 119.800 0.058 0.000 2.050 12 Q HA -0.088 4.253 4.340 0.000 0.000 0.202 12 Q C 2.081 178.178 176.000 0.162 0.000 0.980 12 Q CA 0.995 56.844 55.803 0.078 0.000 0.840 12 Q CB -0.144 28.615 28.738 0.035 0.000 0.898 12 Q HN 0.430 nan 8.270 nan 0.000 0.424 13 L N 0.357 121.662 121.223 0.138 0.000 2.131 13 L HA -0.230 4.110 4.340 0.000 0.000 0.210 13 L C 2.397 179.395 176.870 0.212 0.000 1.092 13 L CA 1.140 56.082 54.840 0.170 0.000 0.759 13 L CB -0.194 41.959 42.059 0.157 0.000 0.903 13 L HN 0.305 nan 8.230 nan 0.000 0.435 14 Q N -1.430 118.484 119.800 0.189 0.000 2.123 14 Q HA -0.232 4.108 4.340 0.000 0.000 0.199 14 Q C 2.017 178.134 176.000 0.194 0.000 0.966 14 Q CA 1.598 57.511 55.803 0.183 0.000 0.845 14 Q CB -0.114 28.699 28.738 0.125 0.000 0.907 14 Q HN 0.487 nan 8.270 nan 0.000 0.439 15 Y N 0.716 121.064 120.300 0.081 0.000 2.242 15 Y HA -0.166 4.385 4.550 0.000 0.000 0.291 15 Y C 1.663 177.624 175.900 0.101 0.000 1.137 15 Y CA 1.081 59.221 58.100 0.066 0.000 1.181 15 Y CB 0.034 38.515 38.460 0.035 0.000 0.989 15 Y HN 0.015 nan 8.280 nan 0.000 0.527 16 L N -0.528 120.849 121.223 0.256 0.000 2.127 16 L HA -0.260 4.081 4.340 0.000 0.000 0.211 16 L C 2.439 179.445 176.870 0.226 0.000 1.089 16 L CA 1.642 56.614 54.840 0.219 0.000 0.757 16 L CB -0.695 41.527 42.059 0.272 0.000 0.899 16 L HN 0.338 nan 8.230 nan 0.000 0.434 17 H N 0.386 119.515 119.070 0.098 0.000 2.306 17 H HA -0.051 4.505 4.556 0.000 0.000 0.307 17 H C 2.095 177.437 175.328 0.023 0.000 1.061 17 H CA 1.513 57.610 56.048 0.081 0.000 1.359 17 H CB 0.276 30.086 29.762 0.080 0.000 1.407 17 H HN -0.056 nan 8.280 nan 0.000 0.517 18 K N -0.649 119.741 120.400 -0.018 0.000 2.228 18 K HA 0.077 4.397 4.320 0.000 0.000 0.202 18 K C 1.933 178.459 176.600 -0.123 0.000 1.051 18 K CA 0.775 56.977 56.287 -0.142 0.000 0.960 18 K CB 0.427 32.852 32.500 -0.126 0.000 0.743 18 K HN 0.164 nan 8.250 nan 0.000 0.458 19 V N -1.053 118.731 119.914 -0.215 0.000 2.996 19 V HA 0.126 4.246 4.120 0.000 0.000 0.235 19 V C 0.862 176.823 176.094 -0.222 0.000 1.205 19 V CA -0.034 62.079 62.300 -0.312 0.000 1.225 19 V CB 0.479 31.883 31.823 -0.698 0.000 0.995 19 V HN -0.171 nan 8.190 nan 0.000 0.484 23 A N 1.787 124.700 122.820 0.155 0.000 1.897 23 A HA 0.082 4.403 4.320 0.000 0.000 0.215 23 A C 1.932 179.651 177.584 0.225 0.000 1.181 23 A CA 1.318 53.448 52.037 0.155 0.000 0.620 23 A CB -0.566 18.489 19.000 0.092 0.000 0.821 23 A HN 0.274 nan 8.150 nan 0.000 0.443 24 L N -1.890 119.483 121.223 0.250 0.000 2.109 24 L HA -0.165 4.175 4.340 0.000 0.000 0.207 24 L C 2.622 179.707 176.870 0.359 0.000 1.086 24 L CA 1.099 56.112 54.840 0.288 0.000 0.760 24 L CB -0.577 41.660 42.059 0.297 0.000 0.910 24 L HN 0.751 nan 8.230 nan 0.000 0.437 25 W N 2.877 124.300 121.300 0.205 0.000 2.358 25 W HA -0.218 4.442 4.660 0.001 0.000 0.303 25 W C 2.068 178.698 176.519 0.184 0.000 1.208 25 W CA 1.870 59.328 57.345 0.189 0.000 1.274 25 W CB 0.129 29.685 29.460 0.160 0.000 1.138 25 W HN 0.248 nan 8.180 nan 0.000 0.515 26 K N -0.672 119.865 120.400 0.228 0.000 2.404 26 K HA -0.039 4.281 4.320 0.000 0.000 0.194 26 K C 0.768 177.420 176.600 0.087 0.000 1.023 26 K CA 0.042 56.394 56.287 0.109 0.000 1.094 26 K CB -0.678 31.910 32.500 0.146 0.000 0.841 26 K HN -0.049 nan 8.250 nan 0.000 0.523 27 H N 3.190 122.294 119.070 0.057 0.000 2.897 27 H HA -0.027 4.529 4.556 0.000 0.000 0.347 27 H C 0.669 176.028 175.328 0.053 0.000 1.068 27 H CA 0.863 56.931 56.048 0.034 0.000 1.426 27 H CB 1.223 31.021 29.762 0.060 0.000 1.410 27 H HN 0.339 nan 8.280 nan 0.000 0.597 28 Q N 3.072 122.787 119.800 -0.141 0.000 2.364 28 Q HA -0.098 4.243 4.340 0.000 0.000 0.209 28 Q C 0.925 177.243 176.000 0.530 0.000 0.977 28 Q CA 1.190 57.061 55.803 0.113 0.000 0.885 28 Q CB 0.025 28.741 28.738 -0.037 0.000 0.941 28 Q HN 0.411 nan 8.270 nan 0.000 0.464 29 F N 0.852 121.118 119.950 0.527 0.000 2.710 29 F HA 0.342 4.869 4.527 0.000 0.000 0.298 29 F C 2.126 178.041 175.800 0.191 0.000 1.137 29 F CA -0.447 57.756 58.000 0.337 0.000 1.444 29 F CB -0.596 38.579 39.000 0.291 0.000 1.111 29 F HN 0.185 nan 8.300 nan 0.000 0.580 30 A N 1.023 124.087 122.820 0.407 0.000 2.125 30 A HA -0.161 4.159 4.320 0.000 0.000 0.219 30 A C 2.098 179.729 177.584 0.080 0.000 1.156 30 A CA 1.029 53.222 52.037 0.260 0.000 0.671 30 A CB -1.356 17.716 19.000 0.121 0.000 0.794 30 A HN 0.653 nan 8.150 nan 0.000 0.459 31 W N 0.568 121.884 121.300 0.027 0.000 2.342 31 W HA -0.093 4.567 4.660 0.000 0.000 0.297 31 W C -1.627 174.775 176.519 -0.196 0.000 1.213 31 W CA 1.485 58.769 57.345 -0.103 0.000 1.251 31 W CB -2.126 27.291 29.460 -0.072 0.000 1.136 31 W HN 0.302 nan 8.180 nan 0.000 0.526 32 P HA -0.029 nan 4.420 nan 0.000 0.237 32 P C 0.783 177.491 177.300 -0.987 0.000 1.178 32 P CA 1.129 63.523 63.100 -1.178 0.000 0.766 32 P CB -0.580 30.078 31.700 -1.738 0.000 0.876 33 F N -1.486 118.328 119.950 -0.226 0.000 2.724 33 F HA 0.300 4.827 4.527 0.000 0.000 0.306 33 F C 2.066 177.818 175.800 -0.080 0.000 1.100 33 F CA -0.177 57.732 58.000 -0.151 0.000 1.255 33 F CB -0.317 38.599 39.000 -0.140 0.000 1.072 33 F HN -0.267 nan 8.300 nan 0.000 0.589 34 R N 0.693 121.205 120.500 0.020 0.000 2.237 34 R HA -0.021 4.319 4.340 0.000 0.000 0.219 34 R C 0.318 176.716 176.300 0.163 0.000 1.080 34 R CA 0.752 56.862 56.100 0.016 0.000 0.995 34 R CB -0.096 29.998 30.300 -0.344 0.000 0.875 34 R HN 0.292 nan 8.270 nan 0.000 0.462 35 Q N -0.053 119.789 119.800 0.069 0.000 2.456 35 Q HA 0.430 4.770 4.340 0.000 0.000 0.284 35 Q C -3.030 172.969 176.000 -0.001 0.000 1.061 35 Q CA -3.091 52.745 55.803 0.056 0.000 0.799 35 Q CB 1.063 29.828 28.738 0.046 0.000 1.445 35 Q HN -0.253 nan 8.270 nan 0.000 0.411 36 P HA 0.041 nan 4.420 nan 0.000 0.266 36 P C -0.195 177.051 177.300 -0.090 0.000 1.195 36 P CA -0.277 62.804 63.100 -0.031 0.000 0.768 36 P CB 0.369 32.062 31.700 -0.011 0.000 0.838 37 V N 3.473 123.284 119.914 -0.172 0.000 2.509 37 V HA -0.082 4.038 4.120 0.000 0.000 0.297 37 V C 0.923 176.872 176.094 -0.242 0.000 1.014 37 V CA 0.805 62.894 62.300 -0.352 0.000 1.127 37 V CB -0.397 30.932 31.823 -0.823 0.000 0.925 37 V HN 0.559 nan 8.190 nan 0.000 0.480 38 D N 4.590 124.879 120.400 -0.186 0.000 2.428 38 D HA 0.409 5.049 4.640 0.000 0.000 0.221 38 D C 0.819 177.048 176.300 -0.118 0.000 1.123 38 D CA 0.119 54.061 54.000 -0.096 0.000 0.869 38 D CB 1.707 42.473 40.800 -0.057 0.000 1.032 38 D HN 0.573 nan 8.370 nan 0.000 0.506 39 A N 3.461 126.236 122.820 -0.075 0.000 1.972 39 A HA -0.104 4.216 4.320 0.000 0.000 0.219 39 A C 2.179 179.759 177.584 -0.007 0.000 1.169 39 A CA 0.946 52.941 52.037 -0.069 0.000 0.635 39 A CB -0.187 18.851 19.000 0.064 0.000 0.810 39 A HN 0.492 nan 8.150 nan 0.000 0.446 40 V N 0.403 120.325 119.914 0.014 0.000 2.270 40 V HA -0.212 3.908 4.120 0.000 0.000 0.245 40 V C 2.511 178.604 176.094 -0.002 0.000 1.043 40 V CA 2.141 64.447 62.300 0.012 0.000 1.014 40 V CB -0.507 31.323 31.823 0.012 0.000 0.645 40 V HN 0.431 nan 8.190 nan 0.000 0.447 41 K N -0.185 120.206 120.400 -0.014 0.000 2.103 41 K HA 0.003 4.324 4.320 0.000 0.000 0.204 41 K C 1.771 178.360 176.600 -0.018 0.000 1.052 41 K CA 0.908 57.186 56.287 -0.015 0.000 0.945 41 K CB -0.549 31.940 32.500 -0.018 0.000 0.722 41 K HN 0.268 nan 8.250 nan 0.000 0.443 42 L N 0.585 121.787 121.223 -0.036 0.000 2.610 42 L HA 0.099 4.439 4.340 0.000 0.000 0.232 42 L C 0.837 177.700 176.870 -0.012 0.000 1.149 42 L CA 0.771 55.589 54.840 -0.036 0.000 0.872 42 L CB -1.236 40.769 42.059 -0.089 0.000 0.992 42 L HN 0.421 nan 8.230 nan 0.000 0.447 43 G N 0.368 109.166 108.800 -0.003 0.000 2.366 43 G HA2 -0.262 3.699 3.960 0.000 0.000 0.299 43 G HA3 -0.262 3.699 3.960 0.000 0.000 0.299 43 G C 0.012 174.936 174.900 0.041 0.000 1.020 43 G CA 0.007 45.118 45.100 0.019 0.000 1.026 43 G HN 0.142 nan 8.290 nan 0.000 0.512 44 L N 0.969 122.213 121.223 0.035 0.000 2.719 44 L HA 0.323 4.663 4.340 0.000 0.000 0.236 44 L C -0.474 176.454 176.870 0.097 0.000 1.221 44 L CA -2.317 52.575 54.840 0.086 0.000 1.048 44 L CB 0.784 42.856 42.059 0.021 0.000 1.364 44 L HN 0.010 nan 8.230 nan 0.000 0.447 45 P HA -0.198 nan 4.420 nan 0.000 0.217 45 P C 0.651 178.018 177.300 0.111 0.000 1.148 45 P CA 1.367 64.523 63.100 0.093 0.000 0.828 45 P CB 0.298 32.042 31.700 0.073 0.000 0.783 46 D N -2.123 118.361 120.400 0.140 0.000 2.339 46 D HA -0.134 4.507 4.640 0.000 0.000 0.217 46 D C 1.862 178.222 176.300 0.100 0.000 1.050 46 D CA -0.217 53.865 54.000 0.137 0.000 0.856 46 D CB -1.160 39.735 40.800 0.159 0.000 0.922 46 D HN 0.151 nan 8.370 nan 0.000 0.518 47 Y N 1.644 121.869 120.300 -0.126 0.000 2.097 47 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 47 Y C 2.028 177.686 175.900 -0.404 0.000 1.152 47 Y CA 2.039 59.843 58.100 -0.493 0.000 1.136 47 Y CB -0.213 37.790 38.460 -0.762 0.000 0.975 47 Y HN 0.103 nan 8.280 nan 0.000 0.498 48 H N -0.431 118.611 119.070 -0.046 0.000 2.535 48 H HA 0.025 4.582 4.556 0.000 0.000 0.273 48 H C 1.901 177.180 175.328 -0.081 0.000 0.983 48 H CA 0.962 56.964 56.048 -0.076 0.000 1.238 48 H CB 0.150 29.929 29.762 0.029 0.000 1.412 48 H HN 0.396 nan 8.280 nan 0.000 0.562 49 K N 0.310 120.729 120.400 0.032 0.000 2.097 49 K HA -0.033 4.287 4.320 0.000 0.000 0.205 49 K C 1.961 178.544 176.600 -0.028 0.000 1.050 49 K CA 0.916 57.211 56.287 0.014 0.000 0.938 49 K CB 0.275 32.797 32.500 0.036 0.000 0.718 49 K HN 0.156 nan 8.250 nan 0.000 0.442 50 I N 0.246 120.765 120.570 -0.084 0.000 2.556 50 I HA -0.052 4.118 4.170 0.000 0.000 0.251 50 I C 0.231 176.251 176.117 -0.161 0.000 1.105 50 I CA 0.183 61.437 61.300 -0.078 0.000 1.436 50 I CB 0.391 38.408 38.000 0.029 0.000 1.139 50 I HN -0.017 nan 8.210 nan 0.000 0.438 51 I N 2.167 122.513 120.570 -0.373 0.000 2.301 51 I HA 0.091 4.261 4.170 0.000 0.000 0.292 51 I C 0.920 176.926 176.117 -0.185 0.000 1.046 51 I CA 0.060 61.133 61.300 -0.378 0.000 1.282 51 I CB 0.981 38.478 38.000 -0.837 0.000 1.409 51 I HN 0.101 nan 8.210 nan 0.000 0.484 52 K N 4.017 124.367 120.400 -0.083 0.000 2.186 52 K HA 0.029 4.349 4.320 0.000 0.000 0.202 52 K C 0.507 177.110 176.600 0.005 0.000 1.052 52 K CA 0.860 57.134 56.287 -0.021 0.000 0.965 52 K CB 0.065 32.557 32.500 -0.013 0.000 0.746 52 K HN 0.501 nan 8.250 nan 0.000 0.457 53 Q N 0.733 120.531 119.800 -0.004 0.000 2.607 53 Q HA 0.248 4.588 4.340 0.000 0.000 0.247 53 Q C -2.462 173.552 176.000 0.023 0.000 1.033 53 Q CA -1.798 54.013 55.803 0.013 0.000 0.769 53 Q CB 1.628 30.370 28.738 0.007 0.000 1.169 53 Q HN -0.048 nan 8.270 nan 0.000 0.508 59 T N 2.074 116.589 114.554 -0.066 0.000 2.746 59 T HA 0.003 4.353 4.350 0.000 0.000 0.267 59 T C 2.375 176.961 174.700 -0.191 0.000 1.039 59 T CA 1.478 63.490 62.100 -0.146 0.000 1.142 59 T CB -0.166 68.613 68.868 -0.149 0.000 0.866 59 T HN 0.279 nan 8.240 nan 0.000 0.444 60 I N 0.728 121.188 120.570 -0.183 0.000 2.252 60 I HA -0.139 4.032 4.170 0.000 0.000 0.245 60 I C 2.570 178.607 176.117 -0.134 0.000 1.102 60 I CA 1.210 62.406 61.300 -0.174 0.000 1.385 60 I CB -0.303 37.436 38.000 -0.435 0.000 1.064 60 I HN 0.169 nan 8.210 nan 0.000 0.414 61 K N 1.285 121.573 120.400 -0.186 0.000 2.026 61 K HA -0.202 4.118 4.320 0.000 0.000 0.208 61 K C 2.406 178.845 176.600 -0.269 0.000 1.048 61 K CA 1.337 57.468 56.287 -0.261 0.000 0.929 61 K CB -0.109 32.126 32.500 -0.441 0.000 0.713 61 K HN 0.045 nan 8.250 nan 0.000 0.439 62 R N 0.440 120.801 120.500 -0.233 0.000 2.117 62 R HA -0.140 4.200 4.340 0.000 0.000 0.243 62 R C 2.285 178.464 176.300 -0.202 0.000 1.143 62 R CA 1.777 57.759 56.100 -0.198 0.000 0.968 62 R CB -0.016 30.179 30.300 -0.174 0.000 0.863 62 R HN 0.204 nan 8.270 nan 0.000 0.444 63 R N -0.215 120.139 120.500 -0.243 0.000 2.090 63 R HA -0.051 4.289 4.340 0.000 0.000 0.228 63 R C 2.325 178.549 176.300 -0.128 0.000 1.110 63 R CA 1.082 57.002 56.100 -0.299 0.000 0.973 63 R CB -0.189 29.727 30.300 -0.639 0.000 0.869 63 R HN 0.220 nan 8.270 nan 0.000 0.440 64 L N 0.613 121.794 121.223 -0.069 0.000 2.093 64 L HA -0.155 4.185 4.340 0.000 0.000 0.208 64 L C 2.032 178.758 176.870 -0.240 0.000 1.085 64 L CA 1.411 56.187 54.840 -0.106 0.000 0.755 64 L CB -0.260 41.617 42.059 -0.305 0.000 0.904 64 L HN 0.189 nan 8.230 nan 0.000 0.435 65 E N -0.127 119.904 120.200 -0.282 0.000 2.150 65 E HA -0.133 4.217 4.350 0.000 0.000 0.193 65 E C 1.131 177.716 176.600 -0.025 0.000 0.985 65 E CA 0.799 57.126 56.400 -0.122 0.000 0.814 65 E CB 0.005 29.646 29.700 -0.098 0.000 0.752 65 E HN 0.446 nan 8.360 nan 0.000 0.466 66 N N 0.837 119.515 118.700 -0.037 0.000 2.235 66 N HA 0.038 4.778 4.740 0.000 0.000 0.209 66 N C -0.486 175.046 175.510 0.037 0.000 1.122 66 N CA 0.067 53.117 53.050 0.000 0.000 0.845 66 N CB 0.565 39.042 38.487 -0.016 0.000 1.004 66 N HN 0.099 nan 8.380 nan 0.000 0.499 67 N N 0.340 119.071 118.700 0.053 0.000 2.714 67 N HA -0.269 4.471 4.740 0.000 0.000 0.250 67 N C 0.601 176.163 175.510 0.086 0.000 1.117 67 N CA 0.441 53.540 53.050 0.082 0.000 0.719 67 N CB -1.765 36.761 38.487 0.065 0.000 1.081 67 N HN 0.532 nan 8.380 nan 0.000 0.557 68 Y N 0.423 120.659 120.300 -0.107 0.000 2.207 68 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 68 Y C 0.609 176.438 175.900 -0.117 0.000 1.156 68 Y CA 1.411 59.400 58.100 -0.185 0.000 1.182 68 Y CB -0.009 38.224 38.460 -0.380 0.000 0.979 68 Y HN 0.166 nan 8.280 nan 0.000 0.521 69 Y N -0.170 120.234 120.300 0.174 0.000 2.411 69 Y HA -0.110 4.440 4.550 0.000 0.000 0.333 69 Y C 1.258 177.241 175.900 0.138 0.000 1.186 69 Y CA -0.250 57.929 58.100 0.133 0.000 1.381 69 Y CB 0.191 38.768 38.460 0.195 0.000 1.273 69 Y HN 0.296 nan 8.280 nan 0.000 0.546 70 W N 1.710 123.062 121.300 0.086 0.000 2.494 70 W HA 0.351 5.012 4.660 0.000 0.000 0.286 70 W C -0.298 176.263 176.519 0.069 0.000 1.218 70 W CA 1.123 58.484 57.345 0.026 0.000 1.313 70 W CB 0.417 29.867 29.460 -0.017 0.000 1.105 70 W HN 0.530 nan 8.180 nan 0.000 0.561 71 A N -1.349 121.630 122.820 0.266 0.000 2.594 71 A HA 0.545 4.865 4.320 0.000 0.000 0.295 71 A C 0.418 178.069 177.584 0.112 0.000 1.071 71 A CA 0.108 52.225 52.037 0.133 0.000 0.685 71 A CB 0.690 19.764 19.000 0.124 0.000 1.285 71 A HN 0.151 nan 8.150 nan 0.000 0.405 72 A N 1.028 123.889 122.820 0.068 0.000 1.915 72 A HA -0.185 4.135 4.320 0.000 0.000 0.220 72 A C 2.502 180.108 177.584 0.036 0.000 1.198 72 A CA 3.385 55.450 52.037 0.047 0.000 0.647 72 A CB -1.336 17.698 19.000 0.057 0.000 0.825 72 A HN 2.191 nan 8.150 nan 0.000 0.456 73 S N -0.518 115.221 115.700 0.065 0.000 2.387 73 S HA -0.283 4.187 4.470 0.000 0.000 0.230 73 S C 1.788 176.437 174.600 0.082 0.000 1.035 73 S CA 1.803 60.053 58.200 0.083 0.000 1.014 73 S CB -0.510 62.742 63.200 0.088 0.000 0.836 73 S HN 0.682 nan 8.310 nan 0.000 0.466 74 E N 0.307 120.556 120.200 0.082 0.000 2.047 74 E HA -0.049 4.301 4.350 0.000 0.000 0.191 74 E C 1.561 178.126 176.600 -0.059 0.000 0.987 74 E CA 0.885 57.359 56.400 0.123 0.000 0.799 74 E CB -0.166 29.724 29.700 0.316 0.000 0.752 74 E HN 0.663 nan 8.360 nan 0.000 0.449 78 D N -0.131 120.282 120.400 0.020 0.000 2.117 78 D HA -0.026 4.614 4.640 0.000 0.000 0.198 78 D C 1.299 177.463 176.300 -0.227 0.000 0.982 78 D CA 0.947 54.899 54.000 -0.080 0.000 0.828 78 D CB -0.045 40.714 40.800 -0.068 0.000 0.967 78 D HN 0.177 nan 8.370 nan 0.000 0.464 79 F N 1.125 120.915 119.950 -0.267 0.000 2.126 79 F HA -0.164 4.363 4.527 0.000 0.000 0.299 79 F C 2.230 177.705 175.800 -0.541 0.000 1.096 79 F CA 1.176 58.817 58.000 -0.598 0.000 1.255 79 F CB -0.651 37.776 39.000 -0.956 0.000 0.997 79 F HN -0.037 nan 8.300 nan 0.000 0.479 80 N N -0.713 117.992 118.700 0.008 0.000 2.120 80 N HA -0.123 4.618 4.740 0.000 0.000 0.188 80 N C 0.825 176.372 175.510 0.061 0.000 1.024 80 N CA 1.287 54.423 53.050 0.143 0.000 0.852 80 N CB -0.290 38.324 38.487 0.212 0.000 1.003 80 N HN 0.056 nan 8.380 nan 0.000 0.424 84 T N 1.491 116.058 114.554 0.023 0.000 2.746 84 T HA -0.126 4.224 4.350 0.000 0.000 0.267 84 T C 1.605 176.336 174.700 0.051 0.000 1.039 84 T CA 1.957 64.137 62.100 0.134 0.000 1.142 84 T CB -0.315 68.646 68.868 0.155 0.000 0.866 84 T HN 0.105 nan 8.240 nan 0.000 0.444 85 N N 0.865 119.567 118.700 0.002 0.000 2.061 85 N HA -0.116 4.624 4.740 0.000 0.000 0.193 85 N C 2.167 177.724 175.510 0.079 0.000 1.030 85 N CA 1.078 54.143 53.050 0.026 0.000 0.856 85 N CB -1.144 37.361 38.487 0.030 0.000 1.023 85 N HN 0.417 nan 8.380 nan 0.000 0.424 86 C N 0.677 119.984 119.300 0.012 0.000 2.413 86 C HA -0.147 4.313 4.460 0.000 0.000 0.276 86 C C 2.440 177.469 174.990 0.065 0.000 1.236 86 C CA 0.553 59.603 59.018 0.053 0.000 1.735 86 C CB -1.401 26.356 27.740 0.029 0.000 2.031 86 C HN 0.413 nan 8.230 nan 0.000 0.474 87 Y N 1.184 121.573 120.300 0.149 0.000 2.181 87 Y HA -0.037 4.513 4.550 0.000 0.000 0.288 87 Y C 2.362 178.306 175.900 0.073 0.000 1.146 87 Y CA 1.577 59.732 58.100 0.093 0.000 1.164 87 Y CB -0.940 37.561 38.460 0.069 0.000 0.982 87 Y HN 0.305 nan 8.280 nan 0.000 0.515 88 I N -1.792 118.912 120.570 0.223 0.000 2.315 88 I HA -0.302 3.868 4.170 0.000 0.000 0.248 88 I C 2.188 178.377 176.117 0.120 0.000 1.117 88 I CA 1.544 62.929 61.300 0.142 0.000 1.404 88 I CB -0.319 37.743 38.000 0.104 0.000 1.071 88 I HN 0.176 nan 8.210 nan 0.000 0.419 89 Y N 1.427 121.750 120.300 0.039 0.000 2.262 89 Y HA 0.118 4.668 4.550 0.000 0.000 0.295 89 Y C 1.297 177.232 175.900 0.058 0.000 1.121 89 Y CA 0.416 58.532 58.100 0.026 0.000 1.144 89 Y CB 0.018 38.501 38.460 0.039 0.000 1.043 89 Y HN 0.058 nan 8.280 nan 0.000 0.528 90 N N 1.882 120.607 118.700 0.042 0.000 2.444 90 N HA 0.024 4.764 4.740 0.000 0.000 0.255 90 N C -0.567 174.898 175.510 -0.075 0.000 1.255 90 N CA -0.179 52.847 53.050 -0.041 0.000 0.933 90 N CB 0.670 39.214 38.487 0.094 0.000 1.143 90 N HN 0.041 nan 8.380 nan 0.000 0.453 91 K N 1.605 121.953 120.400 -0.087 0.000 2.436 91 K HA 0.059 4.379 4.320 0.000 0.000 0.275 91 K C -1.484 175.112 176.600 -0.007 0.000 0.999 91 K CA -1.067 55.188 56.287 -0.054 0.000 0.980 91 K CB 0.301 32.769 32.500 -0.052 0.000 0.919 91 K HN 0.303 nan 8.250 nan 0.000 0.484 92 P HA -0.147 nan 4.420 nan 0.000 0.221 92 P C 0.394 177.701 177.300 0.010 0.000 1.145 92 P CA 1.189 64.297 63.100 0.012 0.000 0.795 92 P CB 0.193 31.892 31.700 -0.001 0.000 0.775 93 T N -5.604 108.951 114.554 0.002 0.000 3.057 93 T HA 0.018 4.368 4.350 0.000 0.000 0.254 93 T C 0.801 175.502 174.700 0.003 0.000 1.094 93 T CA -0.191 61.910 62.100 0.001 0.000 1.088 93 T CB -0.673 68.194 68.868 -0.002 0.000 0.934 93 T HN -0.019 nan 8.240 nan 0.000 0.497 94 D N 2.246 122.648 120.400 0.003 0.000 2.506 94 D HA -0.046 4.594 4.640 0.000 0.000 0.234 94 D C 0.701 176.997 176.300 -0.007 0.000 1.143 94 D CA 0.180 54.180 54.000 0.001 0.000 0.871 94 D CB 0.558 41.359 40.800 0.002 0.000 1.190 94 D HN 0.117 nan 8.370 nan 0.000 0.459 95 D N 3.137 123.524 120.400 -0.020 0.000 2.264 95 D HA -0.133 4.507 4.640 0.000 0.000 0.208 95 D C 1.872 178.105 176.300 -0.113 0.000 0.966 95 D CA 0.288 54.254 54.000 -0.057 0.000 0.864 95 D CB 0.227 41.002 40.800 -0.042 0.000 0.933 95 D HN 0.538 nan 8.370 nan 0.000 0.499 96 I N 0.869 121.378 120.570 -0.102 0.000 2.264 96 I HA -0.275 3.895 4.170 0.000 0.000 0.248 96 I C 2.148 178.275 176.117 0.017 0.000 1.111 96 I CA 0.869 62.093 61.300 -0.127 0.000 1.382 96 I CB 0.100 37.993 38.000 -0.179 0.000 1.060 96 I HN -0.160 nan 8.210 nan 0.000 0.418 97 V N 1.184 121.134 119.914 0.061 0.000 2.287 97 V HA -0.260 3.860 4.120 0.000 0.000 0.248 97 V C 1.724 177.908 176.094 0.151 0.000 1.053 97 V CA 1.230 63.632 62.300 0.171 0.000 1.027 97 V CB -0.724 31.197 31.823 0.163 0.000 0.646 97 V HN 0.285 nan 8.190 nan 0.000 0.447 101 Q N 0.354 120.223 119.800 0.115 0.000 2.061 101 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 101 Q C 1.911 177.886 176.000 -0.042 0.000 0.984 101 Q CA 2.336 58.157 55.803 0.029 0.000 0.846 101 Q CB -0.330 28.424 28.738 0.027 0.000 0.902 101 Q HN 0.693 nan 8.270 nan 0.000 0.421 102 T N 1.410 115.990 114.554 0.043 0.000 2.708 102 T HA -0.130 4.220 4.350 0.000 0.000 0.266 102 T C 1.875 176.544 174.700 -0.051 0.000 1.037 102 T CA 1.072 63.223 62.100 0.086 0.000 1.146 102 T CB -0.244 68.847 68.868 0.373 0.000 0.865 102 T HN 0.161 nan 8.240 nan 0.000 0.435 103 L N 0.537 121.707 121.223 -0.090 0.000 2.046 103 L HA -0.075 4.265 4.340 0.000 0.000 0.208 103 L C 2.742 179.433 176.870 -0.297 0.000 1.077 103 L CA 1.393 56.141 54.840 -0.153 0.000 0.747 103 L CB -0.491 41.594 42.059 0.045 0.000 0.896 103 L HN 0.301 nan 8.230 nan 0.000 0.432 104 E N 0.495 120.256 120.200 -0.732 0.000 2.077 104 E HA -0.238 4.112 4.350 0.000 0.000 0.193 104 E C 2.177 178.671 176.600 -0.177 0.000 0.989 104 E CA 1.209 57.131 56.400 -0.797 0.000 0.800 104 E CB 0.153 29.311 29.700 -0.904 0.000 0.746 104 E HN 0.336 nan 8.360 nan 0.000 0.452 105 K N 0.087 120.400 120.400 -0.144 0.000 2.032 105 K HA -0.168 4.152 4.320 0.000 0.000 0.209 105 K C 2.202 178.776 176.600 -0.043 0.000 1.048 105 K CA 1.530 57.777 56.287 -0.066 0.000 0.927 105 K CB -0.191 32.279 32.500 -0.050 0.000 0.712 105 K HN 0.214 nan 8.250 nan 0.000 0.441 106 I N 0.411 120.958 120.570 -0.038 0.000 2.179 106 I HA -0.281 3.889 4.170 0.000 0.000 0.242 106 I C 2.242 178.356 176.117 -0.004 0.000 1.088 106 I CA 1.018 62.307 61.300 -0.018 0.000 1.357 106 I CB -0.286 37.703 38.000 -0.019 0.000 1.051 106 I HN 0.074 nan 8.210 nan 0.000 0.409 107 F N 1.688 121.551 119.950 -0.146 0.000 2.063 107 F HA -0.296 4.232 4.527 0.000 0.000 0.298 107 F C 2.175 177.905 175.800 -0.117 0.000 1.109 107 F CA 1.892 59.785 58.000 -0.179 0.000 1.212 107 F CB -0.500 38.385 39.000 -0.192 0.000 0.973 107 F HN -0.100 nan 8.300 nan 0.000 0.480 108 L N -0.264 120.772 121.223 -0.311 0.000 2.046 108 L HA -0.228 4.112 4.340 0.000 0.000 0.208 108 L C 2.590 179.317 176.870 -0.238 0.000 1.077 108 L CA 1.644 56.268 54.840 -0.360 0.000 0.747 108 L CB -0.935 41.040 42.059 -0.141 0.000 0.896 108 L HN 0.241 nan 8.230 nan 0.000 0.432 109 Q N 0.342 120.059 119.800 -0.137 0.000 2.112 109 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 109 Q C 2.187 178.143 176.000 -0.072 0.000 0.987 109 Q CA 1.758 57.512 55.803 -0.083 0.000 0.858 109 Q CB 0.087 28.798 28.738 -0.045 0.000 0.905 109 Q HN 0.202 nan 8.270 nan 0.000 0.420 110 K N -0.799 119.550 120.400 -0.085 0.000 2.076 110 K HA 0.003 4.323 4.320 0.000 0.000 0.204 110 K C 2.093 178.709 176.600 0.027 0.000 1.051 110 K CA 0.987 57.279 56.287 0.007 0.000 0.949 110 K CB -0.491 32.002 32.500 -0.012 0.000 0.726 110 K HN 0.135 nan 8.250 nan 0.000 0.443 111 V N 2.077 121.872 119.914 -0.198 0.000 2.453 111 V HA -0.262 3.858 4.120 0.000 0.000 0.252 111 V C 2.388 178.393 176.094 -0.148 0.000 1.068 111 V CA 1.995 64.166 62.300 -0.215 0.000 1.070 111 V CB -0.814 30.729 31.823 -0.467 0.000 0.664 111 V HN 0.289 nan 8.190 nan 0.000 0.461 112 A N -0.979 121.762 122.820 -0.132 0.000 2.067 112 A HA -0.015 4.305 4.320 0.000 0.000 0.219 112 A C 1.601 179.126 177.584 -0.099 0.000 1.158 112 A CA 1.242 53.217 52.037 -0.104 0.000 0.661 112 A CB -0.164 18.786 19.000 -0.083 0.000 0.801 112 A HN 0.549 nan 8.150 nan 0.000 0.452 116 Q N 0.000 119.722 119.800 -0.130 0.000 2.315 116 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 116 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 116 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481