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 3hme_1_A DATA FIRST_RESID 22 DATA SEQUENCE STPIQQLLEH FLRQLQRKDP HGFFAFPVTD AIAPGYSMII KHPMDFGTMK DATA SEQUENCE DKIVANEYKS VTEFKADFKL MCDNAMTYNR PDTVYYKLAK KILHAGFKMM DATA SEQUENCE SKERLLALKR SMS 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.590 174.600 -0.017 0.000 1.055 22 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 22 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 23 T N -0.219 114.324 114.554 -0.018 0.000 2.937 23 T HA 0.735 5.085 4.350 0.000 0.000 0.283 23 T C -2.333 172.345 174.700 -0.037 0.000 1.012 23 T CA -1.614 60.473 62.100 -0.022 0.000 0.997 23 T CB 1.097 69.958 68.868 -0.012 0.000 1.136 23 T HN 0.350 nan 8.240 nan 0.000 0.551 24 P HA 0.127 nan 4.420 nan 0.000 0.220 24 P C 1.554 178.807 177.300 -0.079 0.000 1.152 24 P CA -0.045 63.016 63.100 -0.064 0.000 0.812 24 P CB -0.079 31.587 31.700 -0.057 0.000 0.792 25 I N 0.036 120.572 120.570 -0.056 0.000 2.179 25 I HA -0.249 3.921 4.170 0.000 0.000 0.242 25 I C 2.140 178.210 176.117 -0.077 0.000 1.088 25 I CA 1.829 63.094 61.300 -0.059 0.000 1.357 25 I CB -0.846 37.145 38.000 -0.014 0.000 1.051 25 I HN -0.097 nan 8.210 nan 0.000 0.409 26 Q N -0.473 119.300 119.800 -0.047 0.000 2.050 26 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 26 Q C 2.200 178.151 176.000 -0.083 0.000 0.980 26 Q CA 1.464 57.242 55.803 -0.041 0.000 0.840 26 Q CB -0.232 28.501 28.738 -0.008 0.000 0.898 26 Q HN 0.516 nan 8.270 nan 0.000 0.424 27 Q N 0.351 120.097 119.800 -0.089 0.000 2.135 27 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 27 Q C 2.146 178.045 176.000 -0.169 0.000 0.981 27 Q CA 1.092 56.829 55.803 -0.109 0.000 0.856 27 Q CB -0.401 28.275 28.738 -0.104 0.000 0.902 27 Q HN 0.307 nan 8.270 nan 0.000 0.425 28 L N -0.129 120.958 121.223 -0.227 0.000 2.044 28 L HA -0.062 4.278 4.340 0.000 0.000 0.205 28 L C 2.096 178.665 176.870 -0.502 0.000 1.075 28 L CA 1.384 55.993 54.840 -0.385 0.000 0.747 28 L CB -0.633 41.216 42.059 -0.350 0.000 0.903 28 L HN 0.116 nan 8.230 nan 0.000 0.435 29 L N -0.523 120.461 121.223 -0.398 0.000 2.046 29 L HA -0.188 4.152 4.340 0.000 0.000 0.208 29 L C 2.542 179.170 176.870 -0.402 0.000 1.077 29 L CA 1.517 56.011 54.840 -0.577 0.000 0.747 29 L CB -0.748 40.938 42.059 -0.621 0.000 0.896 29 L HN 0.374 nan 8.230 nan 0.000 0.432 30 E N -0.759 119.314 120.200 -0.211 0.000 2.153 30 E HA -0.276 4.074 4.350 0.000 0.000 0.194 30 E C 1.993 178.518 176.600 -0.125 0.000 0.988 30 E CA 1.324 57.657 56.400 -0.112 0.000 0.811 30 E CB -0.125 29.538 29.700 -0.063 0.000 0.746 30 E HN 0.535 nan 8.360 nan 0.000 0.466 31 H N -0.053 118.862 119.070 -0.259 0.000 2.299 31 H HA -0.139 4.418 4.556 0.000 0.000 0.302 31 H C 1.669 176.895 175.328 -0.171 0.000 1.078 31 H CA 1.684 57.577 56.048 -0.258 0.000 1.323 31 H CB -0.212 29.318 29.762 -0.387 0.000 1.381 31 H HN 0.035 nan 8.280 nan 0.000 0.498 32 F N -0.037 119.711 119.950 -0.337 0.000 2.171 32 F HA -0.097 4.430 4.527 0.000 0.000 0.300 32 F C 2.414 178.064 175.800 -0.249 0.000 1.090 32 F CA 0.953 58.746 58.000 -0.344 0.000 1.293 32 F CB -1.035 37.795 39.000 -0.283 0.000 1.013 32 F HN 0.276 nan 8.300 nan 0.000 0.486 33 L N 0.244 121.488 121.223 0.035 0.000 2.017 33 L HA -0.159 4.181 4.340 0.000 0.000 0.208 33 L C 2.527 179.286 176.870 -0.185 0.000 1.073 33 L CA 1.705 56.571 54.840 0.044 0.000 0.745 33 L CB -0.656 41.479 42.059 0.127 0.000 0.894 33 L HN -0.033 nan 8.230 nan 0.000 0.432 34 R N -1.025 119.364 120.500 -0.186 0.000 2.080 34 R HA -0.185 4.155 4.340 0.000 0.000 0.236 34 R C 2.247 178.409 176.300 -0.229 0.000 1.137 34 R CA 1.755 57.731 56.100 -0.207 0.000 0.943 34 R CB -0.331 29.868 30.300 -0.168 0.000 0.846 34 R HN 0.487 nan 8.270 nan 0.000 0.431 35 Q N 0.372 120.015 119.800 -0.261 0.000 2.170 35 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 35 Q C 2.228 178.127 176.000 -0.169 0.000 0.976 35 Q CA 1.163 56.838 55.803 -0.212 0.000 0.858 35 Q CB -0.091 28.496 28.738 -0.251 0.000 0.907 35 Q HN 0.421 nan 8.270 nan 0.000 0.433 36 L N 0.094 121.187 121.223 -0.217 0.000 2.044 36 L HA -0.165 4.175 4.340 0.000 0.000 0.205 36 L C 2.444 179.136 176.870 -0.296 0.000 1.075 36 L CA 1.089 55.797 54.840 -0.221 0.000 0.747 36 L CB -0.429 41.461 42.059 -0.281 0.000 0.903 36 L HN 0.202 nan 8.230 nan 0.000 0.435 37 Q N -0.230 119.221 119.800 -0.580 0.000 2.364 37 Q HA -0.124 4.217 4.340 0.000 0.000 0.207 37 Q C 2.260 178.139 176.000 -0.201 0.000 0.970 37 Q CA 0.701 56.154 55.803 -0.583 0.000 0.888 37 Q CB 0.084 28.447 28.738 -0.625 0.000 0.951 37 Q HN 0.420 nan 8.270 nan 0.000 0.469 38 R N 0.531 120.939 120.500 -0.152 0.000 2.152 38 R HA -0.099 4.241 4.340 0.000 0.000 0.232 38 R C 1.498 177.785 176.300 -0.023 0.000 1.117 38 R CA 0.932 56.983 56.100 -0.082 0.000 0.981 38 R CB -0.006 30.250 30.300 -0.074 0.000 0.870 38 R HN 0.145 nan 8.270 nan 0.000 0.451 39 K N 0.255 120.670 120.400 0.024 0.000 2.487 39 K HA -0.048 4.272 4.320 0.000 0.000 0.192 39 K C 0.048 176.759 176.600 0.186 0.000 1.027 39 K CA 0.413 56.761 56.287 0.103 0.000 1.054 39 K CB 0.214 32.796 32.500 0.138 0.000 0.824 39 K HN -0.030 nan 8.250 nan 0.000 0.510 40 D N 0.321 120.829 120.400 0.181 0.000 2.656 40 D HA 0.116 4.756 4.640 0.000 0.000 0.303 40 D C -2.078 174.242 176.300 0.033 0.000 1.199 40 D CA -2.089 52.064 54.000 0.254 0.000 0.797 40 D CB 1.004 42.126 40.800 0.537 0.000 1.170 40 D HN -0.158 nan 8.370 nan 0.000 0.509 41 P HA -0.064 nan 4.420 nan 0.000 0.225 41 P C 0.900 177.967 177.300 -0.388 0.000 1.156 41 P CA 0.778 63.718 63.100 -0.266 0.000 0.787 41 P CB 0.106 31.603 31.700 -0.337 0.000 0.802 42 H N -0.730 118.182 119.070 -0.264 0.000 2.555 42 H HA 0.202 4.758 4.556 0.000 0.000 0.269 42 H C 1.249 176.248 175.328 -0.548 0.000 0.988 42 H CA 1.002 56.752 56.048 -0.496 0.000 1.178 42 H CB -0.458 28.782 29.762 -0.869 0.000 1.373 42 H HN 0.170 nan 8.280 nan 0.000 0.588 43 G N 1.321 109.959 108.800 -0.270 0.000 2.298 43 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 43 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 43 G C 0.381 175.217 174.900 -0.106 0.000 1.075 43 G CA 0.219 45.261 45.100 -0.098 0.000 0.960 43 G HN 0.296 nan 8.290 nan 0.000 0.502 44 F N -1.021 118.936 119.950 0.012 0.000 2.365 44 F HA 0.263 4.791 4.527 0.000 0.000 0.300 44 F C 1.954 177.485 175.800 -0.450 0.000 1.090 44 F CA 0.824 58.672 58.000 -0.252 0.000 1.408 44 F CB -0.190 38.504 39.000 -0.510 0.000 1.060 44 F HN 0.322 nan 8.300 nan 0.000 0.534 45 F N -1.608 118.498 119.950 0.261 0.000 2.724 45 F HA 0.443 4.970 4.527 0.000 0.000 0.310 45 F C 1.714 177.550 175.800 0.060 0.000 1.107 45 F CA -0.153 57.889 58.000 0.070 0.000 1.218 45 F CB -0.755 38.128 39.000 -0.196 0.000 1.042 45 F HN -0.120 nan 8.300 nan 0.000 0.540 46 A N -0.225 122.710 122.820 0.192 0.000 2.067 46 A HA 0.138 4.458 4.320 0.000 0.000 0.219 46 A C 0.256 177.560 177.584 -0.467 0.000 1.158 46 A CA 1.347 53.327 52.037 -0.094 0.000 0.661 46 A CB -0.343 18.495 19.000 -0.269 0.000 0.801 46 A HN 0.211 nan 8.150 nan 0.000 0.452 47 F N -2.436 117.597 119.950 0.138 0.000 2.692 47 F HA 0.515 5.042 4.527 0.000 0.000 0.320 47 F C -2.719 173.107 175.800 0.043 0.000 1.123 47 F CA -2.732 55.318 58.000 0.084 0.000 0.961 47 F CB 0.798 39.829 39.000 0.051 0.000 1.383 47 F HN -0.314 nan 8.300 nan 0.000 0.483 48 P HA 0.212 nan 4.420 nan 0.000 0.271 48 P C -0.939 176.345 177.300 -0.028 0.000 1.216 48 P CA -0.188 62.965 63.100 0.088 0.000 0.771 48 P CB 0.622 32.373 31.700 0.084 0.000 0.864 49 V N 3.513 123.312 119.914 -0.191 0.000 2.521 49 V HA 0.154 4.274 4.120 0.000 0.000 0.286 49 V C 0.987 176.869 176.094 -0.353 0.000 1.034 49 V CA 0.154 62.188 62.300 -0.444 0.000 1.045 49 V CB 0.180 31.343 31.823 -1.100 0.000 0.974 49 V HN 0.689 nan 8.190 nan 0.000 0.480 50 T N 0.245 114.655 114.554 -0.240 0.000 2.934 50 T HA 0.285 4.636 4.350 0.000 0.000 0.283 50 T C 0.730 175.342 174.700 -0.146 0.000 1.005 50 T CA -0.743 61.274 62.100 -0.138 0.000 1.041 50 T CB 1.464 70.284 68.868 -0.080 0.000 1.042 50 T HN 0.505 nan 8.240 nan 0.000 0.505 51 D N 1.021 121.392 120.400 -0.050 0.000 2.182 51 D HA -0.068 4.572 4.640 0.000 0.000 0.201 51 D C 2.295 178.586 176.300 -0.015 0.000 0.986 51 D CA 1.625 55.621 54.000 -0.006 0.000 0.847 51 D CB -0.655 40.162 40.800 0.027 0.000 0.942 51 D HN 0.762 nan 8.370 nan 0.000 0.467 52 A N 0.606 123.411 122.820 -0.026 0.000 1.873 52 A HA -0.205 4.115 4.320 0.000 0.000 0.218 52 A C 2.289 179.859 177.584 -0.024 0.000 1.193 52 A CA 1.383 53.409 52.037 -0.020 0.000 0.629 52 A CB -0.818 18.167 19.000 -0.024 0.000 0.826 52 A HN 0.285 nan 8.150 nan 0.000 0.447 53 I N -1.303 119.234 120.570 -0.054 0.000 3.111 53 I HA 0.079 4.249 4.170 0.000 0.000 0.272 53 I C 0.934 177.007 176.117 -0.073 0.000 1.268 53 I CA 0.811 62.075 61.300 -0.059 0.000 1.467 53 I CB 0.071 38.022 38.000 -0.081 0.000 1.087 53 I HN 0.326 nan 8.210 nan 0.000 0.467 54 A N 1.619 124.390 122.820 -0.081 0.000 2.872 54 A HA 0.488 4.808 4.320 0.000 0.000 0.305 54 A C -2.743 174.892 177.584 0.085 0.000 1.171 54 A CA -1.040 50.977 52.037 -0.033 0.000 0.782 54 A CB 0.002 18.801 19.000 -0.335 0.000 1.329 54 A HN -0.166 nan 8.150 nan 0.000 0.432 55 P HA 0.411 nan 4.420 nan 0.000 0.272 55 P C 1.153 178.585 177.300 0.219 0.000 1.223 55 P CA 1.644 64.824 63.100 0.132 0.000 0.784 55 P CB 1.103 32.857 31.700 0.090 0.000 0.923 56 G N 0.671 109.564 108.800 0.155 0.000 2.212 56 G HA2 -0.412 3.549 3.960 0.000 0.000 0.266 56 G HA3 -0.412 3.549 3.960 0.000 0.000 0.266 56 G C 0.890 175.897 174.900 0.179 0.000 0.978 56 G CA 0.519 45.719 45.100 0.167 0.000 0.632 56 G HN 0.510 nan 8.290 nan 0.000 0.537 57 Y N 2.670 122.965 120.300 -0.009 0.000 2.040 57 Y HA -0.218 4.332 4.550 0.001 0.000 0.275 57 Y C 3.101 178.936 175.900 -0.109 0.000 1.171 57 Y CA 3.353 61.311 58.100 -0.237 0.000 1.123 57 Y CB -0.505 37.716 38.460 -0.398 0.000 0.963 57 Y HN 0.609 nan 8.280 nan 0.000 0.493 58 S N -0.859 114.851 115.700 0.016 0.000 2.481 58 S HA -0.200 4.270 4.470 0.000 0.000 0.231 58 S C 1.985 176.536 174.600 -0.082 0.000 0.996 58 S CA 1.078 59.255 58.200 -0.039 0.000 0.942 58 S CB -0.639 62.580 63.200 0.031 0.000 0.768 58 S HN 0.633 nan 8.310 nan 0.000 0.520 59 M N 0.640 120.209 119.600 -0.053 0.000 2.349 59 M HA 0.259 4.739 4.480 0.000 0.000 0.266 59 M C 1.572 177.827 176.300 -0.075 0.000 1.076 59 M CA 1.350 56.622 55.300 -0.046 0.000 1.126 59 M CB -0.098 32.496 32.600 -0.010 0.000 1.392 59 M HN 0.326 nan 8.290 nan 0.000 0.440 60 I N -0.469 120.036 120.570 -0.109 0.000 2.810 60 I HA 0.022 4.192 4.170 0.000 0.000 0.262 60 I C 0.124 176.119 176.117 -0.205 0.000 1.131 60 I CA -0.006 61.225 61.300 -0.114 0.000 1.453 60 I CB 0.419 38.410 38.000 -0.016 0.000 1.161 60 I HN 0.036 nan 8.210 nan 0.000 0.444 61 I N 2.256 122.598 120.570 -0.380 0.000 2.330 61 I HA 0.156 4.327 4.170 0.000 0.000 0.286 61 I C 0.835 176.789 176.117 -0.271 0.000 1.025 61 I CA -0.051 61.010 61.300 -0.399 0.000 1.197 61 I CB 1.184 38.722 38.000 -0.770 0.000 1.358 61 I HN 0.096 nan 8.210 nan 0.000 0.467 62 K N 4.009 124.260 120.400 -0.248 0.000 2.361 62 K HA 0.095 4.415 4.320 0.000 0.000 0.196 62 K C 0.106 176.466 176.600 -0.400 0.000 1.039 62 K CA 0.674 56.750 56.287 -0.351 0.000 1.001 62 K CB 0.138 32.351 32.500 -0.478 0.000 0.795 62 K HN 0.575 nan 8.250 nan 0.000 0.495 63 H N 0.768 119.823 119.070 -0.026 0.000 2.429 63 H HA 0.187 4.744 4.556 0.000 0.000 0.231 63 H C -2.453 172.888 175.328 0.022 0.000 1.416 63 H CA -1.826 54.224 56.048 0.002 0.000 1.443 63 H CB 1.016 30.777 29.762 -0.003 0.000 1.591 63 H HN -0.021 nan 8.280 nan 0.000 0.507 64 P HA 0.137 nan 4.420 nan 0.000 0.274 64 P C -0.396 176.983 177.300 0.131 0.000 1.231 64 P CA -0.430 62.770 63.100 0.167 0.000 0.790 64 P CB 1.366 33.189 31.700 0.206 0.000 0.951 65 M N 1.927 121.595 119.600 0.113 0.000 2.534 65 M HA 0.414 4.894 4.480 0.000 0.000 0.280 65 M C -2.168 174.167 176.300 0.058 0.000 1.217 65 M CA -0.293 55.053 55.300 0.076 0.000 0.893 65 M CB 2.212 34.838 32.600 0.043 0.000 1.730 65 M HN 0.519 nan 8.290 nan 0.000 0.483 66 D N 1.457 121.892 120.400 0.058 0.000 2.615 66 D HA 0.280 4.920 4.640 0.000 0.000 0.267 66 D C -0.209 176.145 176.300 0.090 0.000 1.236 66 D CA -0.448 53.576 54.000 0.040 0.000 0.839 66 D CB 0.511 41.374 40.800 0.106 0.000 1.380 66 D HN 0.460 nan 8.370 nan 0.000 0.433 67 F N 0.703 120.715 119.950 0.103 0.000 2.269 67 F HA 0.086 4.614 4.527 0.000 0.000 0.301 67 F C 2.542 178.361 175.800 0.031 0.000 1.082 67 F CA 1.618 59.659 58.000 0.069 0.000 1.360 67 F CB -0.656 38.376 39.000 0.054 0.000 1.041 67 F HN 0.647 nan 8.300 nan 0.000 0.512 68 G N -1.383 107.507 108.800 0.150 0.000 2.408 68 G HA2 -0.144 3.817 3.960 0.000 0.000 0.215 68 G HA3 -0.144 3.817 3.960 0.000 0.000 0.215 68 G C 1.716 176.703 174.900 0.145 0.000 1.156 68 G CA 1.114 46.255 45.100 0.068 0.000 0.793 68 G HN 0.298 nan 8.290 nan 0.000 0.535 69 T N 1.378 116.028 114.554 0.159 0.000 2.821 69 T HA -0.042 4.309 4.350 0.000 0.000 0.267 69 T C 2.506 177.312 174.700 0.177 0.000 1.046 69 T CA 1.095 63.284 62.100 0.148 0.000 1.139 69 T CB -0.169 68.777 68.868 0.130 0.000 0.871 69 T HN 0.166 nan 8.240 nan 0.000 0.454 70 M N 0.693 120.438 119.600 0.242 0.000 2.099 70 M HA -0.064 4.416 4.480 0.000 0.000 0.262 70 M C 2.410 178.950 176.300 0.399 0.000 1.067 70 M CA 1.396 56.922 55.300 0.377 0.000 1.124 70 M CB -0.295 32.518 32.600 0.355 0.000 1.353 70 M HN 0.010 nan 8.290 nan 0.000 0.410 71 K N 1.001 121.573 120.400 0.287 0.000 2.089 71 K HA -0.212 4.108 4.320 0.000 0.000 0.210 71 K C 1.190 177.891 176.600 0.170 0.000 1.048 71 K CA 2.060 58.472 56.287 0.210 0.000 0.926 71 K CB -0.350 32.229 32.500 0.132 0.000 0.714 71 K HN 0.249 nan 8.250 nan 0.000 0.448 72 D N -0.150 120.335 120.400 0.142 0.000 2.149 72 D HA -0.070 4.570 4.640 0.000 0.000 0.201 72 D C 1.636 177.968 176.300 0.052 0.000 0.972 72 D CA 1.025 55.079 54.000 0.091 0.000 0.835 72 D CB -0.006 40.843 40.800 0.081 0.000 0.966 72 D HN 0.282 nan 8.370 nan 0.000 0.476 73 K N 0.238 120.656 120.400 0.029 0.000 2.097 73 K HA -0.046 4.274 4.320 0.000 0.000 0.206 73 K C 2.190 178.750 176.600 -0.066 0.000 1.049 73 K CA 0.616 56.805 56.287 -0.163 0.000 0.933 73 K CB -0.015 32.151 32.500 -0.556 0.000 0.717 73 K HN 0.175 nan 8.250 nan 0.000 0.442 74 I N 0.601 121.288 120.570 0.196 0.000 2.099 74 I HA -0.294 3.876 4.170 0.000 0.000 0.239 74 I C 2.192 178.373 176.117 0.108 0.000 1.066 74 I CA 1.236 62.684 61.300 0.246 0.000 1.324 74 I CB -0.423 37.724 38.000 0.245 0.000 1.037 74 I HN -0.071 nan 8.210 nan 0.000 0.401 75 V N 1.092 121.055 119.914 0.083 0.000 2.568 75 V HA -0.248 3.873 4.120 0.000 0.000 0.253 75 V C 2.322 178.434 176.094 0.030 0.000 1.072 75 V CA 1.855 64.185 62.300 0.049 0.000 1.084 75 V CB -0.880 30.971 31.823 0.047 0.000 0.676 75 V HN 0.532 nan 8.190 nan 0.000 0.469 76 A N -0.808 122.023 122.820 0.019 0.000 2.251 76 A HA 0.089 4.409 4.320 0.000 0.000 0.209 76 A C 1.237 178.817 177.584 -0.007 0.000 1.187 76 A CA 0.412 52.448 52.037 -0.001 0.000 0.823 76 A CB -0.478 18.511 19.000 -0.018 0.000 0.846 76 A HN 0.538 nan 8.150 nan 0.000 0.486 77 N N -0.041 118.666 118.700 0.011 0.000 2.721 77 N HA -0.173 4.568 4.740 0.000 0.000 0.249 77 N C 0.420 175.929 175.510 -0.001 0.000 1.072 77 N CA 1.215 54.280 53.050 0.025 0.000 0.710 77 N CB -1.262 37.239 38.487 0.023 0.000 0.993 77 N HN 0.766 nan 8.380 nan 0.000 0.547 78 E N -1.299 118.855 120.200 -0.077 0.000 2.435 78 E HA -0.043 4.307 4.350 0.000 0.000 0.195 78 E C -0.329 176.199 176.600 -0.119 0.000 1.029 78 E CA 0.349 56.668 56.400 -0.136 0.000 0.865 78 E CB 0.144 29.697 29.700 -0.244 0.000 0.833 78 E HN 0.373 nan 8.360 nan 0.000 0.510 79 Y N 0.421 120.768 120.300 0.079 0.000 2.425 79 Y HA 0.189 4.739 4.550 0.000 0.000 0.347 79 Y C 1.297 177.235 175.900 0.064 0.000 0.976 79 Y CA -0.364 57.794 58.100 0.096 0.000 1.190 79 Y CB 0.718 39.269 38.460 0.150 0.000 1.136 79 Y HN -0.137 nan 8.280 nan 0.000 0.517 80 K N 1.417 121.943 120.400 0.210 0.000 2.366 80 K HA 0.251 4.571 4.320 0.000 0.000 0.198 80 K C 0.699 177.366 176.600 0.112 0.000 1.044 80 K CA 1.182 57.544 56.287 0.125 0.000 0.973 80 K CB -0.098 32.457 32.500 0.091 0.000 0.767 80 K HN 0.680 nan 8.250 nan 0.000 0.475 81 S N -2.880 112.905 115.700 0.141 0.000 2.611 81 S HA 0.369 4.839 4.470 0.000 0.000 0.268 81 S C 0.639 175.292 174.600 0.088 0.000 1.156 81 S CA 0.014 58.270 58.200 0.093 0.000 0.817 81 S CB 1.416 64.663 63.200 0.077 0.000 1.122 81 S HN 0.092 nan 8.310 nan 0.000 0.466 82 V N 1.470 121.418 119.914 0.057 0.000 2.667 82 V HA -0.052 4.068 4.120 0.000 0.000 0.252 82 V C 2.590 178.717 176.094 0.054 0.000 1.065 82 V CA 2.296 64.628 62.300 0.054 0.000 1.083 82 V CB -1.243 30.614 31.823 0.056 0.000 0.692 82 V HN 1.006 nan 8.190 nan 0.000 0.468 83 T N -0.083 114.498 114.554 0.045 0.000 2.746 83 T HA -0.209 4.141 4.350 0.000 0.000 0.267 83 T C 1.801 176.544 174.700 0.071 0.000 1.039 83 T CA 1.690 63.816 62.100 0.043 0.000 1.142 83 T CB -0.196 68.700 68.868 0.047 0.000 0.866 83 T HN 0.586 nan 8.240 nan 0.000 0.444 84 E N 0.047 120.313 120.200 0.110 0.000 2.118 84 E HA -0.117 4.233 4.350 0.000 0.000 0.195 84 E C 1.799 178.458 176.600 0.098 0.000 0.992 84 E CA 0.976 57.478 56.400 0.170 0.000 0.804 84 E CB -0.229 29.658 29.700 0.312 0.000 0.741 84 E HN 0.483 nan 8.360 nan 0.000 0.458 85 F N 1.738 121.537 119.950 -0.251 0.000 2.128 85 F HA -0.098 4.429 4.527 0.000 0.000 0.295 85 F C 1.945 177.620 175.800 -0.208 0.000 1.100 85 F CA 1.382 59.048 58.000 -0.556 0.000 1.260 85 F CB 0.092 38.744 39.000 -0.580 0.000 1.009 85 F HN -0.235 nan 8.300 nan 0.000 0.476 86 K N 0.138 120.499 120.400 -0.066 0.000 2.103 86 K HA -0.144 4.177 4.320 0.000 0.000 0.207 86 K C 2.218 178.861 176.600 0.072 0.000 1.048 86 K CA 1.304 57.532 56.287 -0.098 0.000 0.930 86 K CB -0.495 31.867 32.500 -0.230 0.000 0.716 86 K HN 0.355 nan 8.250 nan 0.000 0.444 87 A N 1.225 124.081 122.820 0.059 0.000 1.968 87 A HA -0.151 4.170 4.320 0.000 0.000 0.217 87 A C 1.542 179.151 177.584 0.042 0.000 1.169 87 A CA 1.552 53.642 52.037 0.088 0.000 0.638 87 A CB -0.208 18.838 19.000 0.077 0.000 0.812 87 A HN 0.134 nan 8.150 nan 0.000 0.446 88 D N -1.268 119.139 120.400 0.011 0.000 2.183 88 D HA -0.073 4.568 4.640 0.000 0.000 0.203 88 D C 1.505 177.781 176.300 -0.040 0.000 0.969 88 D CA 0.831 54.835 54.000 0.008 0.000 0.842 88 D CB -0.270 40.580 40.800 0.083 0.000 0.957 88 D HN 0.408 nan 8.370 nan 0.000 0.484 89 F N 1.849 121.646 119.950 -0.256 0.000 2.113 89 F HA -0.084 4.444 4.527 0.000 0.000 0.297 89 F C 2.143 177.880 175.800 -0.104 0.000 1.103 89 F CA 1.384 59.245 58.000 -0.232 0.000 1.248 89 F CB -0.223 38.618 39.000 -0.264 0.000 0.999 89 F HN -0.221 nan 8.300 nan 0.000 0.475 90 K N 0.073 120.395 120.400 -0.129 0.000 2.063 90 K HA -0.223 4.097 4.320 0.000 0.000 0.208 90 K C 2.155 178.598 176.600 -0.262 0.000 1.048 90 K CA 1.668 57.815 56.287 -0.234 0.000 0.928 90 K CB -0.552 31.930 32.500 -0.030 0.000 0.713 90 K HN 0.360 nan 8.250 nan 0.000 0.442 91 L N 1.428 122.559 121.223 -0.154 0.000 2.012 91 L HA -0.174 4.166 4.340 0.000 0.000 0.210 91 L C 2.282 179.068 176.870 -0.140 0.000 1.073 91 L CA 1.859 56.636 54.840 -0.106 0.000 0.748 91 L CB -0.559 41.476 42.059 -0.040 0.000 0.891 91 L HN 0.342 nan 8.230 nan 0.000 0.431 92 M N -1.551 117.925 119.600 -0.205 0.000 2.080 92 M HA -0.293 4.187 4.480 0.000 0.000 0.260 92 M C 2.286 178.395 176.300 -0.318 0.000 1.068 92 M CA 2.473 57.631 55.300 -0.236 0.000 1.109 92 M CB -0.298 32.090 32.600 -0.353 0.000 1.342 92 M HN 0.479 nan 8.290 nan 0.000 0.405 93 C N 0.662 119.655 119.300 -0.510 0.000 2.476 93 C HA -0.096 4.365 4.460 0.000 0.000 0.278 93 C C 2.150 176.966 174.990 -0.291 0.000 1.274 93 C CA 0.787 59.500 59.018 -0.508 0.000 1.713 93 C CB -1.207 26.132 27.740 -0.669 0.000 2.039 93 C HN 0.579 nan 8.230 nan 0.000 0.484 94 D N 1.188 121.439 120.400 -0.248 0.000 2.149 94 D HA -0.104 4.537 4.640 0.000 0.000 0.198 94 D C 1.843 178.099 176.300 -0.074 0.000 0.990 94 D CA 1.179 55.085 54.000 -0.156 0.000 0.839 94 D CB -0.569 40.152 40.800 -0.131 0.000 0.948 94 D HN 0.422 nan 8.370 nan 0.000 0.460 95 N N 0.313 118.986 118.700 -0.046 0.000 2.188 95 N HA -0.061 4.679 4.740 0.000 0.000 0.184 95 N C 1.641 177.221 175.510 0.116 0.000 1.018 95 N CA 1.169 54.237 53.050 0.030 0.000 0.858 95 N CB -0.278 38.251 38.487 0.070 0.000 0.989 95 N HN 0.136 nan 8.380 nan 0.000 0.426 96 A N 0.648 123.538 122.820 0.117 0.000 1.929 96 A HA 0.004 4.324 4.320 0.000 0.000 0.216 96 A C 2.144 179.835 177.584 0.179 0.000 1.176 96 A CA 0.927 53.103 52.037 0.232 0.000 0.628 96 A CB -0.353 18.864 19.000 0.361 0.000 0.816 96 A HN 0.191 nan 8.150 nan 0.000 0.444 97 M N -0.819 118.786 119.600 0.009 0.000 2.476 97 M HA -0.065 4.416 4.480 0.000 0.000 0.262 97 M C 1.788 178.186 176.300 0.162 0.000 1.079 97 M CA 1.338 56.605 55.300 -0.054 0.000 1.104 97 M CB -0.278 32.072 32.600 -0.415 0.000 1.409 97 M HN 0.374 nan 8.290 nan 0.000 0.467 98 T N -1.118 113.503 114.554 0.112 0.000 2.976 98 T HA -0.084 4.267 4.350 0.000 0.000 0.257 98 T C 1.441 176.210 174.700 0.116 0.000 1.051 98 T CA 0.825 62.982 62.100 0.095 0.000 1.141 98 T CB -0.105 68.788 68.868 0.041 0.000 0.881 98 T HN 0.386 nan 8.240 nan 0.000 0.461 99 Y N 1.918 122.242 120.300 0.040 0.000 2.269 99 Y HA 0.260 4.810 4.550 0.000 0.000 0.294 99 Y C 0.654 176.594 175.900 0.067 0.000 1.120 99 Y CA 0.296 58.416 58.100 0.033 0.000 1.159 99 Y CB 0.174 38.680 38.460 0.077 0.000 1.024 99 Y HN 0.032 nan 8.280 nan 0.000 0.532 100 N N 1.699 120.496 118.700 0.162 0.000 2.473 100 N HA 0.208 4.948 4.740 0.000 0.000 0.291 100 N C -0.724 174.847 175.510 0.102 0.000 1.083 100 N CA -0.417 52.688 53.050 0.091 0.000 0.951 100 N CB 1.133 39.768 38.487 0.246 0.000 1.164 100 N HN 0.224 nan 8.380 nan 0.000 0.480 101 R N 1.363 121.850 120.500 -0.022 0.000 2.707 101 R HA 0.119 4.459 4.340 0.000 0.000 0.270 101 R C -1.375 174.772 176.300 -0.255 0.000 1.083 101 R CA -1.210 54.822 56.100 -0.114 0.000 1.182 101 R CB 0.230 30.457 30.300 -0.123 0.000 1.084 101 R HN 0.343 nan 8.270 nan 0.000 0.528 102 P HA -0.095 nan 4.420 nan 0.000 0.226 102 P C -0.100 176.918 177.300 -0.470 0.000 1.153 102 P CA 1.051 63.492 63.100 -1.099 0.000 0.777 102 P CB 0.134 31.291 31.700 -0.907 0.000 0.794 103 D N -1.669 118.587 120.400 -0.240 0.000 2.336 103 D HA -0.014 4.626 4.640 0.000 0.000 0.228 103 D C 0.240 176.504 176.300 -0.059 0.000 1.120 103 D CA 0.052 53.980 54.000 -0.120 0.000 0.839 103 D CB -1.086 39.657 40.800 -0.095 0.000 0.932 103 D HN 0.105 nan 8.370 nan 0.000 0.509 104 T N -3.595 110.947 114.554 -0.020 0.000 2.934 104 T HA 0.338 4.689 4.350 0.000 0.000 0.283 104 T C 1.431 176.128 174.700 -0.005 0.000 1.005 104 T CA -0.752 61.367 62.100 0.032 0.000 1.041 104 T CB 1.872 70.832 68.868 0.152 0.000 1.042 104 T HN -0.187 nan 8.240 nan 0.000 0.505 105 V N 1.201 121.009 119.914 -0.177 0.000 2.407 105 V HA -0.139 3.982 4.120 0.000 0.000 0.248 105 V C 2.076 177.935 176.094 -0.392 0.000 1.055 105 V CA 1.673 63.743 62.300 -0.383 0.000 1.049 105 V CB -1.139 30.261 31.823 -0.705 0.000 0.662 105 V HN 0.916 nan 8.190 nan 0.000 0.455 106 Y N -1.530 118.640 120.300 -0.217 0.000 2.184 106 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 106 Y C 2.369 178.334 175.900 0.108 0.000 1.129 106 Y CA 1.934 59.948 58.100 -0.144 0.000 1.144 106 Y CB -0.888 37.504 38.460 -0.113 0.000 0.995 106 Y HN 0.258 nan 8.280 nan 0.000 0.513 107 Y N 1.355 121.760 120.300 0.175 0.000 2.097 107 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 107 Y C 2.178 178.114 175.900 0.061 0.000 1.152 107 Y CA 1.892 60.058 58.100 0.110 0.000 1.136 107 Y CB -0.196 38.300 38.460 0.059 0.000 0.975 107 Y HN -0.023 nan 8.280 nan 0.000 0.498 108 K N -0.486 120.094 120.400 0.300 0.000 2.057 108 K HA -0.174 4.146 4.320 0.000 0.000 0.206 108 K C 1.882 178.527 176.600 0.075 0.000 1.050 108 K CA 1.376 57.768 56.287 0.176 0.000 0.935 108 K CB -0.414 32.153 32.500 0.112 0.000 0.715 108 K HN 0.264 nan 8.250 nan 0.000 0.439 109 L N 1.224 122.510 121.223 0.106 0.000 2.083 109 L HA -0.094 4.247 4.340 0.000 0.000 0.209 109 L C 2.142 179.110 176.870 0.164 0.000 1.083 109 L CA 1.690 56.639 54.840 0.183 0.000 0.752 109 L CB -0.757 41.486 42.059 0.306 0.000 0.899 109 L HN 0.125 nan 8.230 nan 0.000 0.433 110 A N -0.699 122.200 122.820 0.132 0.000 1.898 110 A HA -0.232 4.088 4.320 0.000 0.000 0.216 110 A C 2.451 179.909 177.584 -0.211 0.000 1.181 110 A CA 1.760 53.732 52.037 -0.108 0.000 0.620 110 A CB -0.577 18.377 19.000 -0.077 0.000 0.819 110 A HN 0.474 nan 8.150 nan 0.000 0.442 111 K N -0.023 120.218 120.400 -0.266 0.000 2.032 111 K HA -0.222 4.098 4.320 0.000 0.000 0.209 111 K C 2.213 178.558 176.600 -0.425 0.000 1.048 111 K CA 1.935 57.994 56.287 -0.381 0.000 0.927 111 K CB -0.192 32.071 32.500 -0.395 0.000 0.712 111 K HN 0.471 nan 8.250 nan 0.000 0.441 112 K N 1.162 121.430 120.400 -0.220 0.000 2.001 112 K HA -0.139 4.181 4.320 0.000 0.000 0.208 112 K C 2.296 178.930 176.600 0.057 0.000 1.048 112 K CA 1.735 57.960 56.287 -0.103 0.000 0.932 112 K CB -0.305 32.195 32.500 -0.000 0.000 0.715 112 K HN 0.374 nan 8.250 nan 0.000 0.437 113 I N -0.493 120.147 120.570 0.117 0.000 2.394 113 I HA -0.182 3.988 4.170 0.000 0.000 0.251 113 I C 2.202 178.561 176.117 0.402 0.000 1.136 113 I CA 0.914 62.374 61.300 0.266 0.000 1.425 113 I CB -0.384 37.817 38.000 0.336 0.000 1.079 113 I HN 0.103 nan 8.210 nan 0.000 0.425 114 L N 1.674 122.997 121.223 0.166 0.000 2.042 114 L HA -0.229 4.111 4.340 0.000 0.000 0.210 114 L C 2.547 179.674 176.870 0.429 0.000 1.076 114 L CA 2.110 57.056 54.840 0.177 0.000 0.749 114 L CB -1.067 40.961 42.059 -0.052 0.000 0.893 114 L HN 0.265 nan 8.230 nan 0.000 0.432 115 H N -0.378 118.755 119.070 0.105 0.000 2.326 115 H HA 0.073 4.629 4.556 0.000 0.000 0.301 115 H C 2.204 177.635 175.328 0.171 0.000 1.081 115 H CA 1.315 57.426 56.048 0.105 0.000 1.334 115 H CB -0.873 28.917 29.762 0.047 0.000 1.385 115 H HN 0.474 nan 8.280 nan 0.000 0.504 116 A N 0.484 123.476 122.820 0.286 0.000 1.933 116 A HA -0.081 4.239 4.320 0.000 0.000 0.218 116 A C 2.733 180.408 177.584 0.151 0.000 1.175 116 A CA 1.595 53.744 52.037 0.186 0.000 0.628 116 A CB -1.161 17.927 19.000 0.148 0.000 0.814 116 A HN 0.497 nan 8.150 nan 0.000 0.444 117 G N -1.381 107.567 108.800 0.247 0.000 2.418 117 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 117 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 117 G C 1.325 176.240 174.900 0.025 0.000 1.158 117 G CA 0.983 46.127 45.100 0.073 0.000 0.771 117 G HN 0.480 nan 8.290 nan 0.000 0.545 118 F N 0.743 120.741 119.950 0.079 0.000 2.558 118 F HA 0.071 4.598 4.527 0.000 0.000 0.298 118 F C 2.790 178.573 175.800 -0.029 0.000 1.119 118 F CA 0.770 58.773 58.000 0.003 0.000 1.451 118 F CB 0.386 39.386 39.000 0.001 0.000 1.091 118 F HN -0.012 nan 8.300 nan 0.000 0.563 119 K N -0.279 120.189 120.400 0.112 0.000 2.137 119 K HA -0.031 4.290 4.320 0.000 0.000 0.202 119 K C 2.026 178.623 176.600 -0.006 0.000 1.052 119 K CA 0.875 57.196 56.287 0.056 0.000 0.961 119 K CB -0.451 32.093 32.500 0.074 0.000 0.741 119 K HN 0.387 nan 8.250 nan 0.000 0.452 120 M N -0.411 119.162 119.600 -0.046 0.000 2.086 120 M HA 0.017 4.498 4.480 0.000 0.000 0.261 120 M C 1.273 177.436 176.300 -0.227 0.000 1.067 120 M CA 1.782 57.023 55.300 -0.099 0.000 1.116 120 M CB -0.010 32.508 32.600 -0.136 0.000 1.348 120 M HN 0.172 nan 8.290 nan 0.000 0.407 121 M N 0.741 120.110 119.600 -0.385 0.000 2.866 121 M HA 0.141 4.621 4.480 0.000 0.000 0.319 121 M C 0.240 176.357 176.300 -0.305 0.000 1.244 121 M CA -0.528 54.454 55.300 -0.530 0.000 0.974 121 M CB 0.101 32.213 32.600 -0.813 0.000 1.291 121 M HN 0.149 nan 8.290 nan 0.000 0.513 122 S N -0.961 114.648 115.700 -0.152 0.000 2.585 122 S HA 0.128 4.598 4.470 0.000 0.000 0.273 122 S C 1.305 175.879 174.600 -0.043 0.000 1.339 122 S CA -0.598 57.566 58.200 -0.060 0.000 1.028 122 S CB 1.620 64.815 63.200 -0.009 0.000 0.906 122 S HN 0.274 nan 8.310 nan 0.000 0.528 123 K N 1.139 121.531 120.400 -0.015 0.000 2.127 123 K HA -0.186 4.135 4.320 0.000 0.000 0.208 123 K C 2.173 178.774 176.600 0.002 0.000 1.047 123 K CA 1.933 58.218 56.287 -0.003 0.000 0.927 123 K CB -1.053 31.453 32.500 0.010 0.000 0.716 123 K HN 0.912 nan 8.250 nan 0.000 0.450 124 E N -0.097 120.107 120.200 0.006 0.000 2.077 124 E HA -0.189 4.161 4.350 0.000 0.000 0.193 124 E C 2.273 178.880 176.600 0.012 0.000 0.989 124 E CA 1.369 57.775 56.400 0.010 0.000 0.800 124 E CB -0.038 29.669 29.700 0.012 0.000 0.746 124 E HN 0.333 nan 8.360 nan 0.000 0.452 125 R N -0.143 120.364 120.500 0.011 0.000 2.119 125 R HA 0.047 4.387 4.340 0.000 0.000 0.222 125 R C 2.541 178.863 176.300 0.037 0.000 1.088 125 R CA 0.718 56.834 56.100 0.026 0.000 0.984 125 R CB -0.052 30.267 30.300 0.032 0.000 0.884 125 R HN 0.266 nan 8.270 nan 0.000 0.447 126 L N 0.440 121.678 121.223 0.025 0.000 2.201 126 L HA -0.162 4.178 4.340 0.000 0.000 0.212 126 L C 2.206 179.090 176.870 0.023 0.000 1.105 126 L CA 0.499 55.360 54.840 0.036 0.000 0.775 126 L CB -0.294 41.776 42.059 0.018 0.000 0.913 126 L HN 0.170 nan 8.230 nan 0.000 0.440 127 L N 0.127 121.359 121.223 0.015 0.000 2.056 127 L HA -0.137 4.204 4.340 0.000 0.000 0.207 127 L C 2.678 179.553 176.870 0.010 0.000 1.078 127 L CA 1.959 56.806 54.840 0.011 0.000 0.749 127 L CB -0.636 41.429 42.059 0.009 0.000 0.901 127 L HN 0.155 nan 8.230 nan 0.000 0.433 128 A N -0.854 121.973 122.820 0.012 0.000 1.877 128 A HA -0.205 4.115 4.320 0.000 0.000 0.216 128 A C 2.205 179.791 177.584 0.003 0.000 1.186 128 A CA 1.825 53.867 52.037 0.008 0.000 0.620 128 A CB -1.065 17.941 19.000 0.011 0.000 0.822 128 A HN 0.427 nan 8.150 nan 0.000 0.443 129 L N 0.021 121.250 121.223 0.010 0.000 1.990 129 L HA -0.212 4.129 4.340 0.000 0.000 0.213 129 L C 2.198 179.062 176.870 -0.009 0.000 1.072 129 L CA 2.490 57.329 54.840 -0.001 0.000 0.755 129 L CB -0.804 41.265 42.059 0.018 0.000 0.889 129 L HN 0.398 nan 8.230 nan 0.000 0.432 130 K N -0.828 119.572 120.400 0.000 0.000 2.009 130 K HA -0.214 4.107 4.320 0.000 0.000 0.210 130 K C 2.196 178.792 176.600 -0.007 0.000 1.049 130 K CA 2.026 58.311 56.287 -0.003 0.000 0.929 130 K CB -0.273 32.228 32.500 0.003 0.000 0.714 130 K HN 0.238 nan 8.250 nan 0.000 0.440 131 R N 0.531 121.028 120.500 -0.005 0.000 2.133 131 R HA -0.139 4.201 4.340 0.000 0.000 0.247 131 R C 2.343 178.637 176.300 -0.011 0.000 1.151 131 R CA 1.833 57.929 56.100 -0.006 0.000 0.971 131 R CB -0.314 29.983 30.300 -0.004 0.000 0.866 131 R HN 0.275 nan 8.270 nan 0.000 0.447 132 S N -0.567 115.124 115.700 -0.015 0.000 2.607 132 S HA -0.012 4.459 4.470 0.000 0.000 0.224 132 S C 1.388 175.972 174.600 -0.025 0.000 0.969 132 S CA 0.501 58.688 58.200 -0.021 0.000 0.927 132 S CB 0.104 63.288 63.200 -0.026 0.000 0.772 132 S HN 0.235 nan 8.310 nan 0.000 0.533 133 M N 2.171 121.758 119.600 -0.022 0.000 2.404 133 M HA 0.224 4.705 4.480 0.000 0.000 0.271 133 M C 0.786 177.075 176.300 -0.018 0.000 1.128 133 M CA -0.307 54.979 55.300 -0.024 0.000 0.982 133 M CB 0.511 33.096 32.600 -0.024 0.000 1.445 133 M HN 0.437 nan 8.290 nan 0.000 0.495 134 S N 0.000 115.691 115.700 -0.015 0.000 2.498 134 S HA 0.000 4.470 4.470 0.000 0.000 0.327 134 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 134 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517