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 2nnn_1_J DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PDDGRRLLVS LSPAGRAELE DATA SEQUENCE AGLAAAREIN RQALAPLSLQ EQETLRGLLA RLI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.306 176.300 0.011 0.000 0.893 8 R CA 0.000 56.104 56.100 0.007 0.000 0.921 8 R CB 0.000 30.311 30.300 0.018 0.000 0.687 9 L N 0.288 121.495 121.223 -0.028 0.000 2.127 9 L HA -0.024 4.316 4.340 0.001 0.000 0.211 9 L C 1.335 178.267 176.870 0.103 0.000 1.089 9 L CA 3.094 57.888 54.840 -0.077 0.000 0.757 9 L CB -0.146 41.737 42.059 -0.293 0.000 0.899 9 L HN 0.925 nan 8.230 nan 0.000 0.434 10 D N -0.756 119.755 120.400 0.184 0.000 2.378 10 D HA -0.123 4.517 4.640 0.001 0.000 0.222 10 D C 1.186 177.603 176.300 0.195 0.000 0.980 10 D CA 0.961 55.155 54.000 0.324 0.000 0.907 10 D CB -0.061 40.868 40.800 0.215 0.000 0.899 10 D HN 0.448 nan 8.370 nan 0.000 0.527 11 D N 0.062 120.541 120.400 0.131 0.000 2.367 11 D HA -0.011 4.629 4.640 0.001 0.000 0.207 11 D C 0.437 176.788 176.300 0.086 0.000 1.034 11 D CA 0.292 54.343 54.000 0.084 0.000 0.861 11 D CB 0.247 41.078 40.800 0.053 0.000 0.943 11 D HN 0.214 nan 8.370 nan 0.000 0.515 12 Q N 1.036 120.909 119.800 0.121 0.000 2.296 12 Q HA 0.085 4.426 4.340 0.001 0.000 0.262 12 Q C 1.185 177.255 176.000 0.117 0.000 0.981 12 Q CA -0.233 55.633 55.803 0.105 0.000 0.905 12 Q CB 2.287 31.086 28.738 0.101 0.000 1.186 12 Q HN 0.094 nan 8.270 nan 0.000 0.399 13 I N 3.266 123.879 120.570 0.071 0.000 2.335 13 I HA -0.190 3.980 4.170 0.001 0.000 0.251 13 I C 1.810 177.964 176.117 0.062 0.000 1.129 13 I CA 1.852 63.184 61.300 0.052 0.000 1.402 13 I CB -0.404 37.614 38.000 0.031 0.000 1.069 13 I HN 0.819 nan 8.210 nan 0.000 0.424 14 G N -0.328 108.521 108.800 0.082 0.000 2.421 14 G HA2 -0.326 3.635 3.960 0.001 0.000 0.216 14 G HA3 -0.326 3.635 3.960 0.001 0.000 0.216 14 G C 1.653 176.641 174.900 0.146 0.000 1.171 14 G CA 0.844 45.998 45.100 0.090 0.000 0.775 14 G HN 0.420 nan 8.290 nan 0.000 0.543 15 F N 1.887 121.839 119.950 0.004 0.000 2.102 15 F HA -0.017 4.511 4.527 0.001 0.000 0.298 15 F C 2.556 178.360 175.800 0.008 0.000 1.105 15 F CA 0.553 58.557 58.000 0.006 0.000 1.239 15 F CB -0.356 38.648 39.000 0.005 0.000 0.991 15 F HN 0.044 nan 8.300 nan 0.000 0.474 16 I N 0.109 120.638 120.570 -0.067 0.000 2.091 16 I HA -0.366 3.805 4.170 0.001 0.000 0.239 16 I C 2.632 178.677 176.117 -0.119 0.000 1.061 16 I CA 1.717 62.923 61.300 -0.157 0.000 1.317 16 I CB -1.370 36.601 38.000 -0.048 0.000 1.031 16 I HN 0.221 nan 8.210 nan 0.000 0.401 17 L N 0.300 121.497 121.223 -0.043 0.000 2.013 17 L HA -0.254 4.087 4.340 0.001 0.000 0.212 17 L C 2.914 179.765 176.870 -0.032 0.000 1.073 17 L CA 1.614 56.437 54.840 -0.029 0.000 0.753 17 L CB -0.561 41.495 42.059 -0.005 0.000 0.890 17 L HN 0.269 nan 8.230 nan 0.000 0.432 18 R N -0.238 120.250 120.500 -0.020 0.000 2.081 18 R HA -0.207 4.134 4.340 0.001 0.000 0.235 18 R C 2.256 178.529 176.300 -0.045 0.000 1.131 18 R CA 1.614 57.711 56.100 -0.005 0.000 0.960 18 R CB -0.111 30.221 30.300 0.055 0.000 0.856 18 R HN 0.443 nan 8.270 nan 0.000 0.436 19 Q N -0.344 119.372 119.800 -0.140 0.000 2.046 19 Q HA -0.081 4.259 4.340 0.001 0.000 0.200 19 Q C 2.213 178.162 176.000 -0.084 0.000 0.975 19 Q CA 1.474 57.176 55.803 -0.168 0.000 0.836 19 Q CB -0.112 28.415 28.738 -0.352 0.000 0.896 19 Q HN 0.475 nan 8.270 nan 0.000 0.428 20 A N 1.352 124.128 122.820 -0.073 0.000 1.978 20 A HA -0.231 4.090 4.320 0.001 0.000 0.220 20 A C 1.790 179.392 177.584 0.029 0.000 1.170 20 A CA 1.487 53.512 52.037 -0.020 0.000 0.636 20 A CB -0.596 18.388 19.000 -0.026 0.000 0.810 20 A HN 0.357 nan 8.150 nan 0.000 0.448 21 N N -0.805 117.904 118.700 0.015 0.000 2.135 21 N HA -0.145 4.596 4.740 0.001 0.000 0.186 21 N C 1.985 177.546 175.510 0.085 0.000 1.027 21 N CA 1.402 54.482 53.050 0.049 0.000 0.849 21 N CB -0.135 38.363 38.487 0.017 0.000 1.002 21 N HN 0.646 nan 8.380 nan 0.000 0.425 22 Q N 0.546 120.371 119.800 0.043 0.000 2.124 22 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 22 Q C 2.139 178.166 176.000 0.045 0.000 0.977 22 Q CA 1.088 56.915 55.803 0.039 0.000 0.850 22 Q CB -0.074 28.674 28.738 0.017 0.000 0.901 22 Q HN 0.291 nan 8.270 nan 0.000 0.429 23 R N -0.205 120.321 120.500 0.043 0.000 2.075 23 R HA -0.200 4.141 4.340 0.001 0.000 0.232 23 R C 2.117 178.455 176.300 0.064 0.000 1.126 23 R CA 1.306 57.429 56.100 0.038 0.000 0.963 23 R CB -0.326 29.991 30.300 0.027 0.000 0.858 23 R HN 0.282 nan 8.270 nan 0.000 0.435 24 Y N 0.682 120.990 120.300 0.013 0.000 2.181 24 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 24 Y C 2.117 178.060 175.900 0.072 0.000 1.146 24 Y CA 1.683 59.808 58.100 0.041 0.000 1.164 24 Y CB -0.352 38.127 38.460 0.031 0.000 0.982 24 Y HN 0.227 nan 8.280 nan 0.000 0.515 25 A N 0.266 123.173 122.820 0.144 0.000 1.940 25 A HA -0.140 4.180 4.320 0.001 0.000 0.219 25 A C 2.339 179.936 177.584 0.022 0.000 1.176 25 A CA 1.877 53.965 52.037 0.086 0.000 0.631 25 A CB -1.357 17.693 19.000 0.084 0.000 0.814 25 A HN 0.594 nan 8.150 nan 0.000 0.446 26 A N -0.792 122.025 122.820 -0.005 0.000 2.016 26 A HA 0.215 4.535 4.320 0.001 0.000 0.217 26 A C 2.068 179.611 177.584 -0.068 0.000 1.162 26 A CA 1.061 53.085 52.037 -0.023 0.000 0.662 26 A CB -0.380 18.611 19.000 -0.014 0.000 0.812 26 A HN 0.441 nan 8.150 nan 0.000 0.450 27 L N -2.379 118.771 121.223 -0.123 0.000 2.131 27 L HA -0.020 4.320 4.340 0.001 0.000 0.206 27 L C 2.351 179.072 176.870 -0.248 0.000 1.087 27 L CA 0.990 55.721 54.840 -0.182 0.000 0.767 27 L CB -0.480 41.456 42.059 -0.204 0.000 0.917 27 L HN 0.435 nan 8.230 nan 0.000 0.441 28 F N 0.997 120.668 119.950 -0.465 0.000 2.075 28 F HA -0.240 4.288 4.527 0.001 0.000 0.297 28 F C 2.501 178.156 175.800 -0.243 0.000 1.113 28 F CA 1.451 59.203 58.000 -0.413 0.000 1.218 28 F CB -0.237 38.510 39.000 -0.422 0.000 0.984 28 F HN -0.002 nan 8.300 nan 0.000 0.472 29 A N -0.051 122.808 122.820 0.065 0.000 2.019 29 A HA -0.199 4.121 4.320 0.001 0.000 0.219 29 A C 1.981 179.515 177.584 -0.084 0.000 1.164 29 A CA 1.906 53.955 52.037 0.020 0.000 0.644 29 A CB -0.761 18.264 19.000 0.042 0.000 0.805 29 A HN 0.527 nan 8.150 nan 0.000 0.449 30 N N -0.768 117.862 118.700 -0.117 0.000 2.395 30 N HA -0.026 4.715 4.740 0.001 0.000 0.175 30 N C 1.531 176.936 175.510 -0.174 0.000 1.029 30 N CA 1.147 54.123 53.050 -0.122 0.000 0.897 30 N CB 0.060 38.489 38.487 -0.097 0.000 0.991 30 N HN 0.487 nan 8.380 nan 0.000 0.441 31 G N -0.226 108.416 108.800 -0.263 0.000 3.062 31 G HA2 0.138 4.098 3.960 0.001 0.000 0.228 31 G HA3 0.138 4.098 3.960 0.001 0.000 0.228 31 G C 1.270 175.920 174.900 -0.416 0.000 1.094 31 G CA -0.215 44.705 45.100 -0.301 0.000 0.782 31 G HN 0.126 nan 8.290 nan 0.000 0.541 32 I N 0.569 120.802 120.570 -0.561 0.000 2.703 32 I HA 0.115 4.285 4.170 0.001 0.000 0.259 32 I C 2.111 177.982 176.117 -0.410 0.000 1.151 32 I CA 1.346 62.227 61.300 -0.698 0.000 1.470 32 I CB 0.099 37.363 38.000 -1.225 0.000 1.112 32 I HN 0.305 nan 8.210 nan 0.000 0.437 33 G N 1.950 110.586 108.800 -0.272 0.000 2.196 33 G HA2 -0.376 3.584 3.960 0.001 0.000 0.268 33 G HA3 -0.376 3.584 3.960 0.001 0.000 0.268 33 G C 0.468 175.300 174.900 -0.113 0.000 0.975 33 G CA 0.940 45.942 45.100 -0.164 0.000 0.648 33 G HN 0.607 nan 8.290 nan 0.000 0.538 34 N N -0.526 118.105 118.700 -0.115 0.000 2.205 34 N HA 0.419 5.160 4.740 0.001 0.000 0.201 34 N C 1.666 177.181 175.510 0.008 0.000 1.128 34 N CA 0.987 54.015 53.050 -0.037 0.000 0.867 34 N CB 0.070 38.553 38.487 -0.007 0.000 0.996 34 N HN 1.499 nan 8.380 nan 0.000 0.503 35 G N -0.014 108.787 108.800 0.001 0.000 2.199 35 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 35 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 35 G C -0.291 174.659 174.900 0.083 0.000 0.982 35 G CA 0.379 45.499 45.100 0.034 0.000 0.632 35 G HN 0.328 nan 8.290 nan 0.000 0.529 36 L N 2.380 123.680 121.223 0.128 0.000 2.380 36 L HA 0.493 4.834 4.340 0.001 0.000 0.273 36 L C 1.584 178.622 176.870 0.281 0.000 1.138 36 L CA -0.100 54.865 54.840 0.208 0.000 0.832 36 L CB 0.891 43.133 42.059 0.304 0.000 1.124 36 L HN 0.381 nan 8.230 nan 0.000 0.454 37 T N -0.419 114.251 114.554 0.192 0.000 2.766 37 T HA 0.169 4.519 4.350 0.001 0.000 0.295 37 T C -1.840 172.858 174.700 -0.002 0.000 1.024 37 T CA -1.498 60.670 62.100 0.113 0.000 1.018 37 T CB 0.803 69.701 68.868 0.049 0.000 1.002 37 T HN 0.364 nan 8.240 nan 0.000 0.532 38 P HA -0.100 nan 4.420 nan 0.000 0.218 38 P C 1.746 178.964 177.300 -0.137 0.000 1.148 38 P CA 1.546 64.255 63.100 -0.652 0.000 0.822 38 P CB -0.230 31.144 31.700 -0.543 0.000 0.784 39 T N -4.417 110.106 114.554 -0.052 0.000 3.035 39 T HA -0.017 4.333 4.350 0.001 0.000 0.259 39 T C 1.864 176.588 174.700 0.040 0.000 1.078 39 T CA 0.501 62.599 62.100 -0.003 0.000 1.132 39 T CB -0.797 68.063 68.868 -0.013 0.000 0.900 39 T HN 0.114 nan 8.240 nan 0.000 0.480 40 Q N -0.285 119.563 119.800 0.080 0.000 2.084 40 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 40 Q C 1.973 178.079 176.000 0.176 0.000 0.978 40 Q CA 1.502 57.372 55.803 0.112 0.000 0.844 40 Q CB -0.246 28.573 28.738 0.135 0.000 0.898 40 Q HN 0.724 nan 8.270 nan 0.000 0.426 41 W N 0.912 122.248 121.300 0.060 0.000 2.355 41 W HA -0.213 4.447 4.660 0.000 0.000 0.309 41 W C 2.043 178.608 176.519 0.076 0.000 1.206 41 W CA 1.495 58.915 57.345 0.126 0.000 1.284 41 W CB -0.177 29.469 29.460 0.309 0.000 1.145 41 W HN 0.188 nan 8.180 nan 0.000 0.502 42 A N 1.245 124.066 122.820 0.001 0.000 1.892 42 A HA -0.186 4.134 4.320 0.001 0.000 0.218 42 A C 2.158 179.652 177.584 -0.149 0.000 1.188 42 A CA 3.052 55.022 52.037 -0.111 0.000 0.631 42 A CB -1.447 17.539 19.000 -0.024 0.000 0.822 42 A HN 0.384 nan 8.150 nan 0.000 0.447 43 A N -0.744 122.025 122.820 -0.085 0.000 1.877 43 A HA -0.066 4.255 4.320 0.001 0.000 0.216 43 A C 2.182 179.694 177.584 -0.119 0.000 1.186 43 A CA 1.760 53.750 52.037 -0.077 0.000 0.620 43 A CB -0.717 18.263 19.000 -0.032 0.000 0.822 43 A HN 0.608 nan 8.150 nan 0.000 0.443 44 L N -0.166 120.970 121.223 -0.146 0.000 1.989 44 L HA -0.173 4.168 4.340 0.001 0.000 0.211 44 L C 2.513 179.195 176.870 -0.312 0.000 1.071 44 L CA 2.006 56.728 54.840 -0.196 0.000 0.749 44 L CB -0.404 41.550 42.059 -0.176 0.000 0.890 44 L HN 0.206 nan 8.230 nan 0.000 0.431 45 V N -0.500 119.105 119.914 -0.515 0.000 2.233 45 V HA -0.341 3.780 4.120 0.001 0.000 0.247 45 V C 2.720 178.667 176.094 -0.245 0.000 1.050 45 V CA 2.112 64.125 62.300 -0.478 0.000 1.010 45 V CB -0.724 30.748 31.823 -0.585 0.000 0.637 45 V HN 0.474 nan 8.190 nan 0.000 0.444 46 R N 0.204 120.589 120.500 -0.191 0.000 2.113 46 R HA -0.178 4.163 4.340 0.001 0.000 0.244 46 R C 2.105 178.348 176.300 -0.095 0.000 1.142 46 R CA 1.909 57.940 56.100 -0.116 0.000 0.953 46 R CB -0.963 29.282 30.300 -0.090 0.000 0.860 46 R HN 0.503 nan 8.270 nan 0.000 0.438 47 L N -0.815 120.350 121.223 -0.098 0.000 2.127 47 L HA -0.108 4.233 4.340 0.001 0.000 0.211 47 L C 2.307 179.134 176.870 -0.070 0.000 1.089 47 L CA 1.459 56.255 54.840 -0.073 0.000 0.757 47 L CB -0.693 41.327 42.059 -0.065 0.000 0.899 47 L HN 0.518 nan 8.230 nan 0.000 0.434 48 G N -0.812 107.931 108.800 -0.094 0.000 2.421 48 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 48 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 48 G C 1.416 176.280 174.900 -0.060 0.000 1.143 48 G CA 0.320 45.373 45.100 -0.078 0.000 0.784 48 G HN 0.411 nan 8.290 nan 0.000 0.541 49 E N 0.083 120.244 120.200 -0.065 0.000 2.033 49 E HA -0.089 4.261 4.350 0.001 0.000 0.189 49 E C 2.802 179.380 176.600 -0.037 0.000 0.979 49 E CA 1.500 57.872 56.400 -0.047 0.000 0.802 49 E CB -0.252 29.419 29.700 -0.048 0.000 0.763 49 E HN 0.513 nan 8.360 nan 0.000 0.449 50 T N -1.470 113.061 114.554 -0.040 0.000 3.113 50 T HA 0.220 4.571 4.350 0.001 0.000 0.256 50 T C 1.240 175.924 174.700 -0.026 0.000 1.131 50 T CA 0.400 62.481 62.100 -0.031 0.000 1.074 50 T CB -0.129 68.720 68.868 -0.032 0.000 0.944 50 T HN 0.325 nan 8.240 nan 0.000 0.516 51 G N 2.350 111.133 108.800 -0.029 0.000 2.574 51 G HA2 -0.205 3.756 3.960 0.001 0.000 0.282 51 G HA3 -0.205 3.756 3.960 0.001 0.000 0.282 51 G C -2.597 172.290 174.900 -0.022 0.000 1.257 51 G CA -0.399 44.686 45.100 -0.024 0.000 0.956 51 G HN 0.555 nan 8.290 nan 0.000 0.560 52 P HA 0.432 nan 4.420 nan 0.000 0.267 52 P C -0.251 177.039 177.300 -0.015 0.000 1.209 52 P CA 0.190 63.281 63.100 -0.015 0.000 0.763 52 P CB 0.924 32.617 31.700 -0.011 0.000 0.816 53 C N 5.815 125.105 119.300 -0.016 0.000 2.880 53 C HA 0.516 4.976 4.460 0.001 0.000 0.320 53 C C -2.661 172.320 174.990 -0.014 0.000 1.176 53 C CA -2.207 56.801 59.018 -0.016 0.000 1.390 53 C CB 1.677 29.404 27.740 -0.021 0.000 1.846 53 C HN 0.438 nan 8.230 nan 0.000 0.478 54 P HA 0.077 nan 4.420 nan 0.000 0.266 54 P C 0.302 177.595 177.300 -0.012 0.000 1.195 54 P CA 0.573 63.667 63.100 -0.011 0.000 0.768 54 P CB 0.454 32.148 31.700 -0.010 0.000 0.838 55 Q N 2.738 122.532 119.800 -0.010 0.000 2.096 55 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 55 Q C 1.163 177.157 176.000 -0.011 0.000 0.982 55 Q CA 1.765 57.562 55.803 -0.010 0.000 0.850 55 Q CB -0.158 28.575 28.738 -0.008 0.000 0.901 55 Q HN 0.376 nan 8.270 nan 0.000 0.422 56 N N 0.076 118.770 118.700 -0.010 0.000 2.354 56 N HA -0.130 4.611 4.740 0.001 0.000 0.179 56 N C 1.409 176.912 175.510 -0.012 0.000 1.021 56 N CA 0.819 53.864 53.050 -0.010 0.000 0.887 56 N CB -0.120 38.362 38.487 -0.008 0.000 0.974 56 N HN 0.361 nan 8.380 nan 0.000 0.437 57 Q N 0.145 119.938 119.800 -0.012 0.000 2.224 57 Q HA -0.034 4.307 4.340 0.001 0.000 0.203 57 Q C 1.891 177.881 176.000 -0.018 0.000 0.970 57 Q CA 0.580 56.374 55.803 -0.014 0.000 0.865 57 Q CB 0.031 28.761 28.738 -0.013 0.000 0.922 57 Q HN 0.217 nan 8.270 nan 0.000 0.445 58 L N -0.172 121.040 121.223 -0.019 0.000 2.046 58 L HA -0.010 4.331 4.340 0.001 0.000 0.208 58 L C 2.032 178.888 176.870 -0.024 0.000 1.077 58 L CA 2.284 57.109 54.840 -0.024 0.000 0.747 58 L CB -0.898 41.145 42.059 -0.026 0.000 0.896 58 L HN 0.210 nan 8.230 nan 0.000 0.432 59 G N -0.605 108.184 108.800 -0.019 0.000 2.440 59 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 59 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 59 G C 1.728 176.618 174.900 -0.018 0.000 1.154 59 G CA 0.882 45.972 45.100 -0.017 0.000 0.767 59 G HN 0.430 nan 8.290 nan 0.000 0.552 60 R N -0.396 120.095 120.500 -0.016 0.000 2.115 60 R HA 0.193 4.533 4.340 0.001 0.000 0.226 60 R C 2.505 178.794 176.300 -0.018 0.000 1.100 60 R CA 0.434 56.524 56.100 -0.016 0.000 0.980 60 R CB -0.350 29.942 30.300 -0.013 0.000 0.875 60 R HN 0.309 nan 8.270 nan 0.000 0.445 61 L N 0.500 121.711 121.223 -0.021 0.000 2.376 61 L HA -0.060 4.281 4.340 0.001 0.000 0.219 61 L C 1.664 178.517 176.870 -0.028 0.000 1.133 61 L CA 1.153 55.979 54.840 -0.024 0.000 0.816 61 L CB -0.065 41.978 42.059 -0.027 0.000 0.933 61 L HN 0.284 nan 8.230 nan 0.000 0.449 62 T N -3.453 111.084 114.554 -0.028 0.000 3.228 62 T HA 0.643 4.994 4.350 0.001 0.000 0.278 62 T C 0.652 175.336 174.700 -0.027 0.000 1.014 62 T CA 0.081 62.162 62.100 -0.031 0.000 0.904 62 T CB 0.195 69.041 68.868 -0.036 0.000 1.110 62 T HN 0.268 nan 8.240 nan 0.000 0.541 66 A N 0.248 123.065 122.820 -0.005 0.000 1.892 66 A HA 0.111 4.432 4.320 0.001 0.000 0.218 66 A C 2.184 179.766 177.584 -0.003 0.000 1.188 66 A CA 3.531 55.566 52.037 -0.005 0.000 0.631 66 A CB -1.374 17.623 19.000 -0.004 0.000 0.822 66 A HN 0.983 nan 8.150 nan 0.000 0.447 67 A N -1.299 121.520 122.820 -0.002 0.000 1.872 67 A HA -0.018 4.302 4.320 0.001 0.000 0.214 67 A C 2.324 179.908 177.584 -0.000 0.000 1.187 67 A CA 2.201 54.238 52.037 -0.001 0.000 0.614 67 A CB -1.271 17.729 19.000 -0.000 0.000 0.826 67 A HN 0.449 nan 8.150 nan 0.000 0.442 68 T N 0.482 115.035 114.554 -0.001 0.000 2.622 68 T HA -0.130 4.221 4.350 0.001 0.000 0.266 68 T C 1.818 176.517 174.700 -0.001 0.000 1.047 68 T CA 1.466 63.566 62.100 -0.001 0.000 1.159 68 T CB -0.307 68.559 68.868 -0.003 0.000 0.863 68 T HN 0.236 nan 8.240 nan 0.000 0.422 69 I N 1.339 121.907 120.570 -0.004 0.000 2.286 69 I HA -0.104 4.067 4.170 0.001 0.000 0.248 69 I C 2.488 178.604 176.117 -0.002 0.000 1.115 69 I CA 1.302 62.599 61.300 -0.005 0.000 1.392 69 I CB -0.770 37.225 38.000 -0.009 0.000 1.065 69 I HN 0.212 nan 8.210 nan 0.000 0.418 70 K N 0.997 121.396 120.400 -0.001 0.000 2.032 70 K HA -0.180 4.140 4.320 0.001 0.000 0.209 70 K C 2.011 178.613 176.600 0.003 0.000 1.048 70 K CA 1.754 58.041 56.287 0.000 0.000 0.927 70 K CB -0.548 31.952 32.500 0.000 0.000 0.712 70 K HN 0.378 nan 8.250 nan 0.000 0.441 71 G N 1.079 109.882 108.800 0.004 0.000 2.459 71 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 71 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 71 G C 1.604 176.510 174.900 0.011 0.000 1.183 71 G CA 1.419 46.524 45.100 0.008 0.000 0.776 71 G HN 0.331 nan 8.290 nan 0.000 0.552 72 V N -0.353 119.568 119.914 0.011 0.000 2.427 72 V HA -0.100 4.021 4.120 0.001 0.000 0.248 72 V C 2.692 178.796 176.094 0.017 0.000 1.051 72 V CA 1.978 64.288 62.300 0.017 0.000 1.048 72 V CB -0.591 31.242 31.823 0.017 0.000 0.666 72 V HN 0.147 nan 8.190 nan 0.000 0.456 73 V N 0.887 120.807 119.914 0.009 0.000 2.332 73 V HA -0.244 3.876 4.120 0.001 0.000 0.248 73 V C 2.780 178.880 176.094 0.010 0.000 1.055 73 V CA 2.599 64.903 62.300 0.007 0.000 1.038 73 V CB -0.915 30.909 31.823 0.001 0.000 0.651 73 V HN 0.650 nan 8.190 nan 0.000 0.450 74 E N -0.393 119.813 120.200 0.011 0.000 2.150 74 E HA -0.187 4.164 4.350 0.001 0.000 0.193 74 E C 2.468 179.078 176.600 0.016 0.000 0.985 74 E CA 0.860 57.267 56.400 0.012 0.000 0.814 74 E CB -0.118 29.588 29.700 0.010 0.000 0.752 74 E HN 0.516 nan 8.360 nan 0.000 0.466 75 R N 0.032 120.544 120.500 0.021 0.000 2.093 75 R HA -0.066 4.275 4.340 0.001 0.000 0.224 75 R C 2.101 178.421 176.300 0.033 0.000 1.101 75 R CA 0.481 56.597 56.100 0.027 0.000 0.979 75 R CB -0.029 30.290 30.300 0.032 0.000 0.877 75 R HN 0.067 nan 8.270 nan 0.000 0.441 76 L N 1.153 122.396 121.223 0.033 0.000 2.046 76 L HA -0.196 4.144 4.340 0.001 0.000 0.208 76 L C 1.876 178.763 176.870 0.027 0.000 1.077 76 L CA 1.778 56.639 54.840 0.036 0.000 0.747 76 L CB -0.851 41.225 42.059 0.029 0.000 0.896 76 L HN 0.127 nan 8.230 nan 0.000 0.432 77 D N -0.291 120.121 120.400 0.020 0.000 2.097 77 D HA -0.230 4.411 4.640 0.001 0.000 0.195 77 D C 2.249 178.560 176.300 0.018 0.000 0.989 77 D CA 1.112 55.122 54.000 0.016 0.000 0.827 77 D CB 0.093 40.900 40.800 0.012 0.000 0.966 77 D HN 0.164 nan 8.370 nan 0.000 0.456 78 K N -0.165 120.246 120.400 0.019 0.000 2.211 78 K HA -0.093 4.228 4.320 0.001 0.000 0.204 78 K C 1.797 178.410 176.600 0.022 0.000 1.047 78 K CA 0.959 57.257 56.287 0.019 0.000 0.935 78 K CB 0.104 32.616 32.500 0.019 0.000 0.728 78 K HN 0.038 nan 8.250 nan 0.000 0.452 79 R N -1.238 119.278 120.500 0.027 0.000 2.317 79 R HA 0.089 4.430 4.340 0.001 0.000 0.208 79 R C 0.613 176.930 176.300 0.028 0.000 0.914 79 R CA 0.514 56.632 56.100 0.031 0.000 1.060 79 R CB 0.699 31.024 30.300 0.042 0.000 1.015 79 R HN 0.358 nan 8.270 nan 0.000 0.498 80 G N 1.183 109.997 108.800 0.023 0.000 2.182 80 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 80 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 80 G C 0.381 175.294 174.900 0.022 0.000 1.042 80 G CA -0.025 45.087 45.100 0.020 0.000 0.775 80 G HN 0.301 nan 8.290 nan 0.000 0.501 81 L N -1.060 120.177 121.223 0.024 0.000 2.701 81 L HA 0.432 4.773 4.340 0.001 0.000 0.238 81 L C 1.242 178.120 176.870 0.014 0.000 1.106 81 L CA 0.147 55.002 54.840 0.025 0.000 0.898 81 L CB 0.058 42.141 42.059 0.039 0.000 1.188 81 L HN 0.487 nan 8.230 nan 0.000 0.508 82 I N -2.348 118.229 120.570 0.011 0.000 2.957 82 I HA 0.564 4.734 4.170 0.001 0.000 0.310 82 I C -0.611 175.508 176.117 0.003 0.000 1.063 82 I CA -0.583 60.719 61.300 0.004 0.000 1.033 82 I CB 1.727 39.727 38.000 0.001 0.000 1.230 82 I HN 0.016 nan 8.210 nan 0.000 0.447 83 Q N 2.312 122.112 119.800 -0.000 0.000 2.345 83 Q HA 0.636 4.977 4.340 0.001 0.000 0.275 83 Q C -1.638 174.361 176.000 -0.002 0.000 1.063 83 Q CA -1.000 54.803 55.803 -0.000 0.000 0.819 83 Q CB 2.284 31.022 28.738 0.000 0.000 1.356 83 Q HN 0.770 nan 8.270 nan 0.000 0.418 84 R N 0.968 121.467 120.500 -0.001 0.000 2.604 84 R HA 0.743 5.084 4.340 0.001 0.000 0.287 84 R C -0.949 175.349 176.300 -0.002 0.000 0.970 84 R CA -0.659 55.439 56.100 -0.002 0.000 0.946 84 R CB 2.187 32.486 30.300 -0.002 0.000 1.127 84 R HN 0.714 nan 8.270 nan 0.000 0.473 85 S N 0.360 116.058 115.700 -0.003 0.000 2.537 85 S HA 0.561 5.031 4.470 0.001 0.000 0.270 85 S C -1.272 173.326 174.600 -0.003 0.000 1.142 85 S CA -0.655 57.543 58.200 -0.003 0.000 0.870 85 S CB 1.592 64.790 63.200 -0.003 0.000 1.112 85 S HN 0.714 nan 8.310 nan 0.000 0.466 86 A N 2.680 125.498 122.820 -0.003 0.000 2.511 86 A HA 0.288 4.609 4.320 0.001 0.000 0.242 86 A C 0.144 177.726 177.584 -0.003 0.000 1.069 86 A CA 0.037 52.072 52.037 -0.003 0.000 0.763 86 A CB -0.099 18.900 19.000 -0.002 0.000 1.001 86 A HN 0.783 nan 8.150 nan 0.000 0.498 87 D N 3.557 123.955 120.400 -0.004 0.000 2.434 87 D HA 0.070 4.710 4.640 0.001 0.000 0.252 87 D C -1.072 175.226 176.300 -0.004 0.000 1.185 87 D CA -1.404 52.593 54.000 -0.004 0.000 0.886 87 D CB 0.973 41.771 40.800 -0.004 0.000 1.148 87 D HN 0.275 nan 8.370 nan 0.000 0.483 88 P HA -0.097 nan 4.420 nan 0.000 0.220 88 P C 0.377 177.675 177.300 -0.003 0.000 1.148 88 P CA 0.891 63.989 63.100 -0.003 0.000 0.803 88 P CB 0.485 32.183 31.700 -0.004 0.000 0.782 89 D N -0.800 119.598 120.400 -0.004 0.000 2.339 89 D HA 0.039 4.680 4.640 0.001 0.000 0.217 89 D C -0.082 176.216 176.300 -0.003 0.000 1.050 89 D CA 0.598 54.596 54.000 -0.004 0.000 0.856 89 D CB 0.301 41.099 40.800 -0.004 0.000 0.922 89 D HN 0.161 nan 8.370 nan 0.000 0.518 90 D N -1.116 119.282 120.400 -0.003 0.000 2.329 90 D HA 0.045 4.686 4.640 0.001 0.000 0.217 90 D C 1.169 177.467 176.300 -0.003 0.000 1.317 90 D CA -0.336 53.662 54.000 -0.003 0.000 0.928 90 D CB 0.041 40.839 40.800 -0.003 0.000 1.544 90 D HN 0.009 nan 8.370 nan 0.000 0.499 91 G N 1.979 110.778 108.800 -0.003 0.000 2.501 91 G HA2 -0.263 3.698 3.960 0.001 0.000 0.220 91 G HA3 -0.263 3.698 3.960 0.001 0.000 0.220 91 G C 1.372 176.271 174.900 -0.002 0.000 1.114 91 G CA 0.606 45.705 45.100 -0.002 0.000 0.757 91 G HN 0.443 nan 8.290 nan 0.000 0.559 92 R N -0.498 120.001 120.500 -0.002 0.000 2.115 92 R HA 0.082 4.423 4.340 0.001 0.000 0.226 92 R C 1.450 177.748 176.300 -0.003 0.000 1.100 92 R CA 0.209 56.307 56.100 -0.002 0.000 0.980 92 R CB -0.044 30.255 30.300 -0.002 0.000 0.875 92 R HN 0.169 nan 8.270 nan 0.000 0.445 93 R N 1.125 121.623 120.500 -0.003 0.000 2.308 93 R HA 0.184 4.524 4.340 0.001 0.000 0.305 93 R C -1.097 175.201 176.300 -0.004 0.000 1.053 93 R CA -0.405 55.693 56.100 -0.004 0.000 0.957 93 R CB 0.574 30.872 30.300 -0.004 0.000 1.022 93 R HN -0.115 nan 8.270 nan 0.000 0.461 94 L N 5.006 126.226 121.223 -0.004 0.000 2.307 94 L HA 0.390 4.731 4.340 0.001 0.000 0.284 94 L C -1.091 175.776 176.870 -0.005 0.000 1.023 94 L CA -0.588 54.250 54.840 -0.004 0.000 0.810 94 L CB 1.615 43.672 42.059 -0.003 0.000 1.231 94 L HN 0.488 nan 8.230 nan 0.000 0.423 95 L N 4.473 125.693 121.223 -0.006 0.000 2.317 95 L HA 0.534 4.875 4.340 0.001 0.000 0.281 95 L C -0.083 176.782 176.870 -0.008 0.000 1.024 95 L CA -0.617 54.219 54.840 -0.008 0.000 0.810 95 L CB 1.755 43.809 42.059 -0.008 0.000 1.240 95 L HN 0.176 nan 8.230 nan 0.000 0.427 96 V N 2.053 121.961 119.914 -0.010 0.000 2.649 96 V HA 0.648 4.769 4.120 0.001 0.000 0.292 96 V C 0.475 176.561 176.094 -0.014 0.000 1.055 96 V CA -0.146 62.148 62.300 -0.011 0.000 1.023 96 V CB 1.400 33.216 31.823 -0.012 0.000 0.992 96 V HN 0.883 nan 8.190 nan 0.000 0.480 97 S N 2.981 118.673 115.700 -0.013 0.000 2.570 97 S HA 0.630 5.101 4.470 0.001 0.000 0.270 97 S C -1.163 173.429 174.600 -0.014 0.000 1.149 97 S CA -0.602 57.589 58.200 -0.015 0.000 0.837 97 S CB 1.388 64.581 63.200 -0.011 0.000 1.124 97 S HN 0.463 nan 8.310 nan 0.000 0.465 98 L N 2.776 123.988 121.223 -0.018 0.000 2.485 98 L HA 0.367 4.708 4.340 0.001 0.000 0.275 98 L C 0.907 177.774 176.870 -0.005 0.000 1.207 98 L CA 0.857 55.689 54.840 -0.014 0.000 0.855 98 L CB 0.729 42.776 42.059 -0.020 0.000 1.114 98 L HN 0.702 nan 8.230 nan 0.000 0.485 99 S N 5.134 120.835 115.700 0.000 0.000 2.593 99 S HA 0.159 4.630 4.470 0.001 0.000 0.269 99 S C -1.339 173.264 174.600 0.006 0.000 1.334 99 S CA -0.799 57.404 58.200 0.005 0.000 1.015 99 S CB 0.636 63.842 63.200 0.010 0.000 0.912 99 S HN 0.553 nan 8.310 nan 0.000 0.541 100 P HA -0.159 nan 4.420 nan 0.000 0.216 100 P C 1.104 178.413 177.300 0.014 0.000 1.150 100 P CA 1.477 64.582 63.100 0.009 0.000 0.843 100 P CB -0.088 31.617 31.700 0.008 0.000 0.787 101 A N 0.214 123.044 122.820 0.016 0.000 1.902 101 A HA -0.059 4.262 4.320 0.001 0.000 0.217 101 A C 2.622 180.224 177.584 0.031 0.000 1.181 101 A CA 2.080 54.131 52.037 0.023 0.000 0.623 101 A CB -1.870 17.143 19.000 0.022 0.000 0.818 101 A HN 0.302 nan 8.150 nan 0.000 0.443 102 G N -0.432 108.384 108.800 0.026 0.000 2.408 102 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 102 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 102 G C 1.682 176.595 174.900 0.023 0.000 1.150 102 G CA 1.209 46.326 45.100 0.028 0.000 0.776 102 G HN 0.554 nan 8.290 nan 0.000 0.542 103 R N 1.203 121.711 120.500 0.013 0.000 2.092 103 R HA 0.150 4.491 4.340 0.001 0.000 0.231 103 R C 2.624 178.940 176.300 0.026 0.000 1.119 103 R CA 1.854 57.960 56.100 0.009 0.000 0.970 103 R CB -0.814 29.489 30.300 0.004 0.000 0.864 103 R HN 0.212 nan 8.270 nan 0.000 0.440 104 A N 0.235 123.074 122.820 0.032 0.000 1.898 104 A HA -0.132 4.188 4.320 0.001 0.000 0.216 104 A C 2.121 179.742 177.584 0.063 0.000 1.181 104 A CA 1.565 53.626 52.037 0.040 0.000 0.620 104 A CB -0.586 18.434 19.000 0.032 0.000 0.819 104 A HN 0.564 nan 8.150 nan 0.000 0.442 105 E N -0.734 119.513 120.200 0.077 0.000 2.150 105 E HA -0.158 4.192 4.350 0.001 0.000 0.193 105 E C 1.817 178.539 176.600 0.203 0.000 0.985 105 E CA 1.014 57.487 56.400 0.123 0.000 0.814 105 E CB -0.151 29.625 29.700 0.127 0.000 0.752 105 E HN 0.459 nan 8.360 nan 0.000 0.466 106 L N 1.231 122.544 121.223 0.151 0.000 1.988 106 L HA -0.170 4.170 4.340 0.001 0.000 0.207 106 L C 1.971 178.954 176.870 0.188 0.000 1.071 106 L CA 1.864 56.790 54.840 0.143 0.000 0.744 106 L CB -0.515 41.529 42.059 -0.025 0.000 0.893 106 L HN 0.049 nan 8.230 nan 0.000 0.433 107 E N 0.261 120.525 120.200 0.107 0.000 2.070 107 E HA -0.239 4.112 4.350 0.001 0.000 0.197 107 E C 2.200 178.863 176.600 0.105 0.000 1.004 107 E CA 1.550 58.004 56.400 0.091 0.000 0.805 107 E CB -0.778 28.954 29.700 0.054 0.000 0.744 107 E HN 0.633 nan 8.360 nan 0.000 0.451 108 A N 0.519 123.399 122.820 0.101 0.000 1.969 108 A HA -0.028 4.292 4.320 0.001 0.000 0.218 108 A C 2.279 179.902 177.584 0.066 0.000 1.169 108 A CA 1.717 53.796 52.037 0.070 0.000 0.635 108 A CB -0.544 18.488 19.000 0.052 0.000 0.810 108 A HN 0.305 nan 8.150 nan 0.000 0.445 109 G N -1.306 107.582 108.800 0.146 0.000 3.088 109 G HA2 0.282 4.243 3.960 0.001 0.000 0.217 109 G HA3 0.282 4.243 3.960 0.001 0.000 0.217 109 G C 1.244 176.205 174.900 0.101 0.000 1.159 109 G CA 0.101 45.221 45.100 0.034 0.000 0.760 109 G HN 0.369 nan 8.290 nan 0.000 0.550 110 L N 0.593 121.978 121.223 0.270 0.000 2.056 110 L HA -0.048 4.293 4.340 0.001 0.000 0.207 110 L C 3.301 180.247 176.870 0.127 0.000 1.078 110 L CA 1.196 56.208 54.840 0.285 0.000 0.749 110 L CB -0.272 41.913 42.059 0.209 0.000 0.901 110 L HN 0.285 nan 8.230 nan 0.000 0.433 111 A N 0.013 122.866 122.820 0.055 0.000 1.908 111 A HA -0.221 4.100 4.320 0.001 0.000 0.218 111 A C 2.498 180.054 177.584 -0.047 0.000 1.181 111 A CA 1.896 53.937 52.037 0.007 0.000 0.627 111 A CB -0.732 18.265 19.000 -0.005 0.000 0.818 111 A HN 0.425 nan 8.150 nan 0.000 0.445 112 A N -0.342 122.409 122.820 -0.114 0.000 1.898 112 A HA 0.203 4.524 4.320 0.001 0.000 0.216 112 A C 2.484 179.907 177.584 -0.268 0.000 1.181 112 A CA 1.988 53.894 52.037 -0.219 0.000 0.620 112 A CB -0.928 17.881 19.000 -0.318 0.000 0.819 112 A HN 1.051 nan 8.150 nan 0.000 0.442 113 A N -0.421 122.246 122.820 -0.255 0.000 1.930 113 A HA -0.102 4.219 4.320 0.001 0.000 0.217 113 A C 2.219 179.825 177.584 0.037 0.000 1.175 113 A CA 1.332 53.281 52.037 -0.147 0.000 0.627 113 A CB -0.424 18.619 19.000 0.072 0.000 0.815 113 A HN 0.521 nan 8.150 nan 0.000 0.443 114 R N -0.789 119.743 120.500 0.053 0.000 2.096 114 R HA -0.163 4.177 4.340 0.001 0.000 0.235 114 R C 2.219 178.532 176.300 0.022 0.000 1.127 114 R CA 1.588 57.725 56.100 0.061 0.000 0.968 114 R CB -0.167 30.165 30.300 0.053 0.000 0.861 114 R HN 0.597 nan 8.270 nan 0.000 0.440 115 E N 0.859 121.042 120.200 -0.028 0.000 2.107 115 E HA -0.125 4.226 4.350 0.001 0.000 0.191 115 E C 1.733 178.298 176.600 -0.059 0.000 0.982 115 E CA 0.986 57.358 56.400 -0.047 0.000 0.809 115 E CB -0.038 29.616 29.700 -0.076 0.000 0.756 115 E HN 0.089 nan 8.360 nan 0.000 0.459 116 I N 1.591 122.100 120.570 -0.102 0.000 2.151 116 I HA -0.288 3.882 4.170 0.001 0.000 0.243 116 I C 1.840 177.971 176.117 0.024 0.000 1.080 116 I CA 1.307 62.534 61.300 -0.122 0.000 1.339 116 I CB -1.598 36.270 38.000 -0.220 0.000 1.039 116 I HN 0.219 nan 8.210 nan 0.000 0.409 117 N N 1.362 120.135 118.700 0.121 0.000 2.084 117 N HA -0.203 4.538 4.740 0.001 0.000 0.190 117 N C 1.928 177.505 175.510 0.112 0.000 1.030 117 N CA 1.591 54.754 53.050 0.189 0.000 0.849 117 N CB -0.420 38.175 38.487 0.181 0.000 1.012 117 N HN 0.553 nan 8.380 nan 0.000 0.423 118 R N 1.040 121.578 120.500 0.062 0.000 2.115 118 R HA -0.015 4.326 4.340 0.001 0.000 0.230 118 R C 1.924 178.241 176.300 0.030 0.000 1.111 118 R CA 1.164 57.288 56.100 0.040 0.000 0.976 118 R CB -0.451 29.863 30.300 0.023 0.000 0.870 118 R HN 0.243 nan 8.270 nan 0.000 0.445 119 Q N 0.789 120.599 119.800 0.017 0.000 2.050 119 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 119 Q C 2.437 178.453 176.000 0.027 0.000 0.980 119 Q CA 1.743 57.548 55.803 0.004 0.000 0.840 119 Q CB -0.220 28.500 28.738 -0.030 0.000 0.898 119 Q HN 0.547 nan 8.270 nan 0.000 0.424 120 A N 0.637 123.497 122.820 0.067 0.000 1.917 120 A HA -0.182 4.139 4.320 0.001 0.000 0.219 120 A C 1.825 179.458 177.584 0.081 0.000 1.182 120 A CA 1.416 53.525 52.037 0.119 0.000 0.633 120 A CB -0.497 18.669 19.000 0.276 0.000 0.819 120 A HN 0.335 nan 8.150 nan 0.000 0.448 121 L N -1.193 120.070 121.223 0.067 0.000 2.607 121 L HA 0.200 4.541 4.340 0.001 0.000 0.228 121 L C 2.537 179.424 176.870 0.028 0.000 1.123 121 L CA 0.360 55.227 54.840 0.045 0.000 0.890 121 L CB -0.071 42.015 42.059 0.045 0.000 1.103 121 L HN 0.365 nan 8.230 nan 0.000 0.468 122 A N 1.158 123.992 122.820 0.024 0.000 1.940 122 A HA -0.115 4.206 4.320 0.001 0.000 0.219 122 A C 0.026 177.616 177.584 0.010 0.000 1.176 122 A CA 1.468 53.513 52.037 0.013 0.000 0.631 122 A CB -1.554 17.451 19.000 0.007 0.000 0.814 122 A HN 0.296 nan 8.150 nan 0.000 0.446 123 P HA -0.010 nan 4.420 nan 0.000 0.223 123 P C -0.152 177.152 177.300 0.006 0.000 1.144 123 P CA 0.650 63.754 63.100 0.006 0.000 0.783 123 P CB 0.022 31.725 31.700 0.006 0.000 0.771 124 L N -0.345 120.884 121.223 0.009 0.000 2.322 124 L HA 0.264 4.605 4.340 0.001 0.000 0.279 124 L C 0.791 177.666 176.870 0.008 0.000 1.036 124 L CA -1.046 53.799 54.840 0.008 0.000 0.807 124 L CB 0.909 42.974 42.059 0.010 0.000 1.226 124 L HN -0.138 nan 8.230 nan 0.000 0.433 125 S N 2.689 118.393 115.700 0.007 0.000 2.576 125 S HA 0.169 4.639 4.470 0.001 0.000 0.272 125 S C 1.398 176.003 174.600 0.008 0.000 1.352 125 S CA -0.437 57.767 58.200 0.006 0.000 1.021 125 S CB 0.327 63.531 63.200 0.005 0.000 0.887 125 S HN 0.528 nan 8.310 nan 0.000 0.542 126 L N 1.086 122.314 121.223 0.008 0.000 2.187 126 L HA -0.176 4.164 4.340 0.001 0.000 0.213 126 L C 2.807 179.682 176.870 0.008 0.000 1.100 126 L CA 1.129 55.974 54.840 0.009 0.000 0.765 126 L CB -0.662 41.402 42.059 0.009 0.000 0.904 126 L HN 0.720 nan 8.230 nan 0.000 0.437 127 Q N 0.174 119.978 119.800 0.007 0.000 2.046 127 Q HA -0.197 4.143 4.340 0.001 0.000 0.200 127 Q C 1.896 177.899 176.000 0.006 0.000 0.975 127 Q CA 1.363 57.169 55.803 0.006 0.000 0.836 127 Q CB -0.403 28.338 28.738 0.005 0.000 0.896 127 Q HN 0.593 nan 8.270 nan 0.000 0.428 128 E N 1.080 121.284 120.200 0.006 0.000 2.204 128 E HA -0.154 4.196 4.350 0.001 0.000 0.194 128 E C 2.131 178.735 176.600 0.006 0.000 0.989 128 E CA 0.615 57.018 56.400 0.005 0.000 0.824 128 E CB 0.047 29.750 29.700 0.005 0.000 0.756 128 E HN 0.433 nan 8.360 nan 0.000 0.477 129 Q N 0.292 120.097 119.800 0.009 0.000 2.119 129 Q HA -0.155 4.186 4.340 0.001 0.000 0.201 129 Q C 1.995 178.000 176.000 0.009 0.000 0.972 129 Q CA 0.830 56.640 55.803 0.011 0.000 0.847 129 Q CB 0.128 28.875 28.738 0.015 0.000 0.903 129 Q HN 0.188 nan 8.270 nan 0.000 0.433 130 E N 0.099 120.304 120.200 0.008 0.000 2.047 130 E HA -0.118 4.233 4.350 0.001 0.000 0.191 130 E C 2.138 178.741 176.600 0.004 0.000 0.987 130 E CA 1.332 57.736 56.400 0.007 0.000 0.799 130 E CB -0.368 29.336 29.700 0.006 0.000 0.752 130 E HN 0.301 nan 8.360 nan 0.000 0.449 131 T N 2.407 116.963 114.554 0.004 0.000 2.635 131 T HA -0.203 4.147 4.350 0.001 0.000 0.267 131 T C 1.987 176.687 174.700 0.001 0.000 1.040 131 T CA 1.511 63.612 62.100 0.002 0.000 1.156 131 T CB -0.451 68.418 68.868 0.003 0.000 0.863 131 T HN 0.046 nan 8.240 nan 0.000 0.430 132 L N 1.021 122.245 121.223 0.002 0.000 2.017 132 L HA -0.039 4.302 4.340 0.001 0.000 0.208 132 L C 2.557 179.425 176.870 -0.003 0.000 1.073 132 L CA 1.739 56.579 54.840 -0.000 0.000 0.745 132 L CB -0.426 41.634 42.059 0.001 0.000 0.894 132 L HN 0.082 nan 8.230 nan 0.000 0.432 133 R N -0.627 119.872 120.500 -0.001 0.000 2.117 133 R HA -0.151 4.190 4.340 0.001 0.000 0.243 133 R C 2.150 178.447 176.300 -0.004 0.000 1.143 133 R CA 1.266 57.365 56.100 -0.003 0.000 0.968 133 R CB -0.945 29.356 30.300 0.002 0.000 0.863 133 R HN 0.623 nan 8.270 nan 0.000 0.444 134 G N 0.960 109.758 108.800 -0.002 0.000 2.434 134 G HA2 -0.214 3.747 3.960 0.001 0.000 0.214 134 G HA3 -0.214 3.747 3.960 0.001 0.000 0.214 134 G C 1.224 176.121 174.900 -0.004 0.000 1.202 134 G CA 0.223 45.321 45.100 -0.002 0.000 0.788 134 G HN 0.029 nan 8.290 nan 0.000 0.539 135 L N 0.488 121.709 121.223 -0.003 0.000 1.990 135 L HA -0.005 4.336 4.340 0.001 0.000 0.213 135 L C 2.838 179.705 176.870 -0.006 0.000 1.072 135 L CA 1.124 55.962 54.840 -0.004 0.000 0.755 135 L CB -1.037 41.020 42.059 -0.003 0.000 0.889 135 L HN 0.172 nan 8.230 nan 0.000 0.432 136 L N -1.185 120.033 121.223 -0.009 0.000 2.083 136 L HA -0.205 4.136 4.340 0.001 0.000 0.209 136 L C 2.421 179.282 176.870 -0.016 0.000 1.083 136 L CA 1.279 56.111 54.840 -0.014 0.000 0.752 136 L CB -0.340 41.708 42.059 -0.019 0.000 0.899 136 L HN 0.324 nan 8.230 nan 0.000 0.433 137 A N -0.269 122.542 122.820 -0.014 0.000 2.067 137 A HA -0.157 4.164 4.320 0.001 0.000 0.219 137 A C 2.106 179.683 177.584 -0.012 0.000 1.158 137 A CA 0.870 52.899 52.037 -0.014 0.000 0.661 137 A CB -0.368 18.625 19.000 -0.012 0.000 0.801 137 A HN 0.406 nan 8.150 nan 0.000 0.452 138 R N -0.303 120.191 120.500 -0.009 0.000 2.280 138 R HA 0.103 4.444 4.340 0.001 0.000 0.207 138 R C 0.713 177.009 176.300 -0.008 0.000 1.043 138 R CA 0.619 56.714 56.100 -0.007 0.000 1.006 138 R CB -0.313 29.983 30.300 -0.005 0.000 0.885 138 R HN 0.500 nan 8.270 nan 0.000 0.467 139 L N 0.839 122.057 121.223 -0.010 0.000 2.700 139 L HA 0.183 4.524 4.340 0.001 0.000 0.234 139 L C 0.596 177.459 176.870 -0.013 0.000 1.156 139 L CA -0.440 54.394 54.840 -0.009 0.000 0.946 139 L CB -0.057 41.996 42.059 -0.009 0.000 1.216 139 L HN -0.046 nan 8.230 nan 0.000 0.493 140 I N 0.000 120.561 120.570 -0.015 0.000 2.984 140 I HA 0.000 4.171 4.170 0.001 0.000 0.288 140 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 140 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494