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 3knw_1_B DATA FIRST_RESID 12 DATA SEQUENCE KRQHILDSGF HLVLRKGFVG VGLQEILKTS GVPKGSFYHY FESKEAFGCE DATA SEQUENCE LLKHYISDYQ IRLNQLWTTE TSARDKLXNY LQCWVKXXXX XXXXXXSCLI DATA SEQUENCE VKXAAEVADL SEDXRLIXND GVKRLIARXA DLIRIGQQEG SIQTSVVPDV DATA SEQUENCE LAQVIYQXYL GAALLSKLYK HKAPLFQALE STKXXLD 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.391 176.600 -0.348 0.000 0.988 12 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 12 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 13 R N 1.070 121.327 120.500 -0.405 0.000 2.112 13 R HA 0.066 4.407 4.340 0.001 0.000 0.216 13 R C 0.942 177.188 176.300 -0.091 0.000 1.080 13 R CA 0.890 56.701 56.100 -0.480 0.000 0.996 13 R CB 0.145 30.221 30.300 -0.373 0.000 0.902 13 R HN 0.586 nan 8.270 nan 0.000 0.449 14 Q N -0.200 119.574 119.800 -0.044 0.000 2.135 14 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 14 Q C 1.713 177.757 176.000 0.074 0.000 0.981 14 Q CA 1.789 57.597 55.803 0.008 0.000 0.856 14 Q CB -0.332 28.399 28.738 -0.011 0.000 0.902 14 Q HN 0.543 nan 8.270 nan 0.000 0.425 15 H N -0.074 118.990 119.070 -0.010 0.000 2.524 15 H HA 0.071 4.627 4.556 0.001 0.000 0.282 15 H C 1.767 177.144 175.328 0.082 0.000 1.016 15 H CA 0.819 56.885 56.048 0.029 0.000 1.270 15 H CB 0.063 29.821 29.762 -0.006 0.000 1.394 15 H HN 0.144 nan 8.280 nan 0.000 0.568 16 I N -0.532 120.066 120.570 0.046 0.000 2.400 16 I HA -0.163 4.007 4.170 0.001 0.000 0.248 16 I C 1.953 178.266 176.117 0.327 0.000 1.109 16 I CA 0.504 61.882 61.300 0.130 0.000 1.425 16 I CB -0.124 37.989 38.000 0.188 0.000 1.094 16 I HN 0.239 nan 8.210 nan 0.000 0.425 17 L N 0.587 122.038 121.223 0.380 0.000 1.970 17 L HA -0.260 4.081 4.340 0.001 0.000 0.212 17 L C 2.289 179.296 176.870 0.228 0.000 1.071 17 L CA 1.504 56.528 54.840 0.307 0.000 0.751 17 L CB -0.730 41.407 42.059 0.129 0.000 0.889 17 L HN 0.243 nan 8.230 nan 0.000 0.432 18 D N -0.355 120.141 120.400 0.159 0.000 2.104 18 D HA -0.160 4.480 4.640 0.001 0.000 0.194 18 D C 2.400 178.884 176.300 0.307 0.000 0.994 18 D CA 1.551 55.686 54.000 0.225 0.000 0.830 18 D CB -0.136 40.771 40.800 0.179 0.000 0.959 18 D HN 0.147 nan 8.370 nan 0.000 0.452 19 S N -0.083 115.674 115.700 0.096 0.000 2.400 19 S HA -0.102 4.368 4.470 0.001 0.000 0.232 19 S C 2.023 176.739 174.600 0.192 0.000 1.025 19 S CA 1.196 59.431 58.200 0.058 0.000 0.993 19 S CB -0.462 62.637 63.200 -0.169 0.000 0.808 19 S HN 0.420 nan 8.310 nan 0.000 0.478 20 G N 0.432 109.409 108.800 0.295 0.000 2.402 20 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 20 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 20 G C 1.219 176.275 174.900 0.260 0.000 1.162 20 G CA 0.473 45.808 45.100 0.392 0.000 0.777 20 G HN 0.507 nan 8.290 nan 0.000 0.539 21 F N 1.306 121.311 119.950 0.092 0.000 2.126 21 F HA -0.096 4.431 4.527 0.000 0.000 0.299 21 F C 2.637 178.415 175.800 -0.036 0.000 1.096 21 F CA 1.787 59.777 58.000 -0.017 0.000 1.255 21 F CB -0.239 38.730 39.000 -0.051 0.000 0.997 21 F HN 0.222 nan 8.300 nan 0.000 0.479 22 H N -0.798 118.310 119.070 0.063 0.000 2.491 22 H HA -0.091 4.466 4.556 0.001 0.000 0.290 22 H C 2.094 177.369 175.328 -0.088 0.000 1.050 22 H CA 1.283 57.311 56.048 -0.034 0.000 1.309 22 H CB -0.040 29.766 29.762 0.073 0.000 1.392 22 H HN 0.297 nan 8.280 nan 0.000 0.554 23 L N 0.955 122.210 121.223 0.054 0.000 2.162 23 L HA -0.079 4.261 4.340 0.001 0.000 0.205 23 L C 2.626 179.470 176.870 -0.044 0.000 1.086 23 L CA 0.855 55.705 54.840 0.018 0.000 0.778 23 L CB -0.536 41.556 42.059 0.054 0.000 0.928 23 L HN 0.117 nan 8.230 nan 0.000 0.446 24 V N -3.032 116.829 119.914 -0.088 0.000 2.667 24 V HA -0.171 3.949 4.120 0.001 0.000 0.252 24 V C 2.266 178.222 176.094 -0.230 0.000 1.065 24 V CA 1.292 63.522 62.300 -0.116 0.000 1.083 24 V CB -0.700 31.062 31.823 -0.103 0.000 0.692 24 V HN 0.364 nan 8.190 nan 0.000 0.468 25 L N 0.224 121.222 121.223 -0.375 0.000 2.079 25 L HA -0.151 4.190 4.340 0.001 0.000 0.210 25 L C 3.329 180.097 176.870 -0.170 0.000 1.081 25 L CA 2.426 57.060 54.840 -0.343 0.000 0.752 25 L CB -0.683 41.141 42.059 -0.393 0.000 0.896 25 L HN 0.550 nan 8.230 nan 0.000 0.433 26 R N -0.190 120.243 120.500 -0.112 0.000 2.146 26 R HA 0.043 4.383 4.340 0.001 0.000 0.206 26 R C 2.041 178.311 176.300 -0.050 0.000 1.049 26 R CA 0.797 56.861 56.100 -0.060 0.000 1.029 26 R CB -0.270 30.013 30.300 -0.028 0.000 0.949 26 R HN 0.218 nan 8.270 nan 0.000 0.471 27 K N -1.399 118.971 120.400 -0.050 0.000 2.402 27 K HA 0.275 4.595 4.320 0.001 0.000 0.203 27 K C 0.160 176.741 176.600 -0.032 0.000 1.077 27 K CA 0.492 56.757 56.287 -0.036 0.000 1.051 27 K CB 1.030 33.511 32.500 -0.031 0.000 0.907 27 K HN 0.617 nan 8.250 nan 0.000 0.554 28 G N 0.939 109.718 108.800 -0.034 0.000 2.828 28 G HA2 -0.323 3.637 3.960 0.001 0.000 0.463 28 G HA3 -0.323 3.637 3.960 0.001 0.000 0.463 28 G C -0.073 174.869 174.900 0.071 0.000 1.394 28 G CA -0.132 44.969 45.100 0.001 0.000 0.862 28 G HN 0.147 nan 8.290 nan 0.000 0.540 29 F N 0.162 120.072 119.950 -0.066 0.000 2.274 29 F HA 0.242 4.769 4.527 0.000 0.000 0.288 29 F C 2.753 178.538 175.800 -0.025 0.000 1.069 29 F CA 2.079 60.053 58.000 -0.043 0.000 1.343 29 F CB -0.471 38.502 39.000 -0.046 0.000 1.089 29 F HN 0.303 nan 8.300 nan 0.000 0.517 30 V N 0.480 120.376 119.914 -0.029 0.000 2.233 30 V HA -0.243 3.878 4.120 0.001 0.000 0.247 30 V C 2.751 178.746 176.094 -0.165 0.000 1.050 30 V CA 2.139 64.358 62.300 -0.134 0.000 1.010 30 V CB -1.740 30.071 31.823 -0.021 0.000 0.637 30 V HN 0.502 nan 8.190 nan 0.000 0.444 31 G N -0.805 107.938 108.800 -0.095 0.000 2.479 31 G HA2 -0.133 3.827 3.960 0.001 0.000 0.220 31 G HA3 -0.133 3.827 3.960 0.001 0.000 0.220 31 G C 0.799 175.636 174.900 -0.106 0.000 1.115 31 G CA 0.971 46.021 45.100 -0.083 0.000 0.757 31 G HN 0.408 nan 8.290 nan 0.000 0.560 32 V N 1.125 120.954 119.914 -0.142 0.000 2.383 32 V HA 0.702 4.822 4.120 0.001 0.000 0.275 32 V C 0.850 176.825 176.094 -0.200 0.000 1.036 32 V CA -0.284 61.932 62.300 -0.141 0.000 0.889 32 V CB 0.760 32.523 31.823 -0.099 0.000 0.985 32 V HN 0.229 nan 8.190 nan 0.000 0.459 33 G N 4.506 113.209 108.800 -0.163 0.000 2.562 33 G HA2 0.355 4.316 3.960 0.001 0.000 0.275 33 G HA3 0.355 4.316 3.960 0.001 0.000 0.275 33 G C 0.465 175.231 174.900 -0.224 0.000 1.196 33 G CA -0.616 44.373 45.100 -0.185 0.000 0.908 33 G HN 0.759 nan 8.290 nan 0.000 0.524 34 L N -0.225 120.830 121.223 -0.280 0.000 2.265 34 L HA -0.056 4.284 4.340 0.001 0.000 0.215 34 L C 2.982 179.657 176.870 -0.326 0.000 1.117 34 L CA 1.504 56.087 54.840 -0.429 0.000 0.782 34 L CB -0.519 41.208 42.059 -0.553 0.000 0.914 34 L HN 0.651 nan 8.230 nan 0.000 0.441 35 Q N -0.635 119.045 119.800 -0.201 0.000 2.020 35 Q HA -0.249 4.091 4.340 0.001 0.000 0.202 35 Q C 1.973 177.907 176.000 -0.109 0.000 0.982 35 Q CA 2.015 57.739 55.803 -0.131 0.000 0.838 35 Q CB -0.230 28.456 28.738 -0.086 0.000 0.899 35 Q HN 0.626 nan 8.270 nan 0.000 0.423 36 E N 0.632 120.770 120.200 -0.103 0.000 2.110 36 E HA -0.136 4.214 4.350 0.001 0.000 0.193 36 E C 2.028 178.595 176.600 -0.055 0.000 0.988 36 E CA 0.758 57.119 56.400 -0.066 0.000 0.804 36 E CB -0.120 29.544 29.700 -0.060 0.000 0.745 36 E HN 0.372 nan 8.360 nan 0.000 0.458 37 I N 0.916 121.433 120.570 -0.089 0.000 2.361 37 I HA -0.257 3.913 4.170 0.001 0.000 0.251 37 I C 2.220 178.316 176.117 -0.034 0.000 1.133 37 I CA 0.945 62.207 61.300 -0.063 0.000 1.413 37 I CB -0.255 37.654 38.000 -0.152 0.000 1.073 37 I HN 0.131 nan 8.210 nan 0.000 0.424 38 L N 0.599 121.791 121.223 -0.052 0.000 2.072 38 L HA -0.181 4.160 4.340 0.001 0.000 0.205 38 L C 2.638 179.528 176.870 0.033 0.000 1.079 38 L CA 1.358 56.204 54.840 0.011 0.000 0.752 38 L CB -0.462 41.593 42.059 -0.006 0.000 0.906 38 L HN 0.158 nan 8.230 nan 0.000 0.436 39 K N -0.522 119.885 120.400 0.013 0.000 2.057 39 K HA -0.185 4.135 4.320 0.001 0.000 0.206 39 K C 2.151 178.773 176.600 0.037 0.000 1.050 39 K CA 1.698 57.999 56.287 0.024 0.000 0.935 39 K CB -0.113 32.392 32.500 0.008 0.000 0.715 39 K HN 0.122 nan 8.250 nan 0.000 0.439 40 T N -0.465 114.106 114.554 0.027 0.000 3.007 40 T HA -0.046 4.304 4.350 0.001 0.000 0.270 40 T C 1.427 176.155 174.700 0.045 0.000 1.107 40 T CA 1.574 63.692 62.100 0.031 0.000 1.118 40 T CB -0.175 68.704 68.868 0.019 0.000 0.889 40 T HN 0.385 nan 8.240 nan 0.000 0.506 41 S N -1.262 114.477 115.700 0.064 0.000 2.524 41 S HA 0.484 4.955 4.470 0.001 0.000 0.215 41 S C 1.946 176.747 174.600 0.335 0.000 0.986 41 S CA 0.539 58.815 58.200 0.127 0.000 0.911 41 S CB -0.050 63.174 63.200 0.041 0.000 0.805 41 S HN 0.843 nan 8.310 nan 0.000 0.501 42 G N 1.454 110.356 108.800 0.171 0.000 3.444 42 G HA2 -0.346 3.615 3.960 0.001 0.000 0.222 42 G HA3 -0.346 3.615 3.960 0.001 0.000 0.222 42 G C 0.276 175.237 174.900 0.100 0.000 1.358 42 G CA -0.068 45.103 45.100 0.118 0.000 0.880 42 G HN 0.898 nan 8.290 nan 0.000 0.555 43 V N 4.642 124.635 119.914 0.131 0.000 2.901 43 V HA 0.103 4.224 4.120 0.001 0.000 0.290 43 V C -0.702 175.459 176.094 0.112 0.000 1.326 43 V CA 0.890 63.268 62.300 0.131 0.000 1.395 43 V CB 0.511 32.445 31.823 0.184 0.000 0.849 43 V HN 0.509 nan 8.190 nan 0.000 0.504 44 P HA 0.144 nan 4.420 nan 0.000 0.274 44 P C 0.344 177.701 177.300 0.096 0.000 1.260 44 P CA -0.516 62.631 63.100 0.078 0.000 0.793 44 P CB 0.561 32.297 31.700 0.060 0.000 1.048 45 K N 0.166 120.612 120.400 0.076 0.000 2.116 45 K HA -0.004 4.317 4.320 0.001 0.000 0.203 45 K C 2.001 178.678 176.600 0.128 0.000 1.052 45 K CA 1.923 58.258 56.287 0.081 0.000 0.952 45 K CB -1.432 31.097 32.500 0.048 0.000 0.729 45 K HN 0.427 nan 8.250 nan 0.000 0.446 46 G N 0.434 109.304 108.800 0.116 0.000 2.450 46 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 46 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 46 G C 1.575 176.566 174.900 0.152 0.000 1.130 46 G CA 1.128 46.311 45.100 0.138 0.000 0.760 46 G HN 0.542 nan 8.290 nan 0.000 0.557 47 S N -0.512 115.264 115.700 0.126 0.000 2.561 47 S HA 0.084 4.554 4.470 0.001 0.000 0.225 47 S C 1.906 176.600 174.600 0.157 0.000 0.977 47 S CA 0.489 58.743 58.200 0.090 0.000 0.926 47 S CB -0.346 62.923 63.200 0.116 0.000 0.769 47 S HN 0.298 nan 8.310 nan 0.000 0.533 48 F N 1.859 121.846 119.950 0.061 0.000 2.113 48 F HA 0.061 4.588 4.527 0.000 0.000 0.297 48 F C 1.679 177.472 175.800 -0.012 0.000 1.103 48 F CA 1.117 59.117 58.000 0.001 0.000 1.248 48 F CB -0.363 38.474 39.000 -0.272 0.000 0.999 48 F HN 0.205 nan 8.300 nan 0.000 0.475 49 Y N -1.366 119.072 120.300 0.231 0.000 2.578 49 Y HA -0.128 4.423 4.550 0.001 0.000 0.297 49 Y C 2.554 178.429 175.900 -0.042 0.000 1.176 49 Y CA 0.805 58.978 58.100 0.122 0.000 1.315 49 Y CB -0.575 37.987 38.460 0.170 0.000 1.031 49 Y HN 0.252 nan 8.280 nan 0.000 0.524 50 H N -0.791 118.200 119.070 -0.131 0.000 2.333 50 H HA -0.154 4.402 4.556 0.001 0.000 0.302 50 H C 1.179 176.233 175.328 -0.457 0.000 1.075 50 H CA 1.938 57.772 56.048 -0.356 0.000 1.348 50 H CB -0.166 29.225 29.762 -0.619 0.000 1.393 50 H HN 0.411 nan 8.280 nan 0.000 0.509 51 Y N -1.055 119.062 120.300 -0.305 0.000 2.420 51 Y HA 0.049 4.599 4.550 0.001 0.000 0.292 51 Y C 0.071 175.390 175.900 -0.967 0.000 1.119 51 Y CA 0.004 57.684 58.100 -0.700 0.000 1.229 51 Y CB 0.403 38.330 38.460 -0.889 0.000 1.026 51 Y HN -0.020 nan 8.280 nan 0.000 0.554 52 F N -0.666 119.162 119.950 -0.204 0.000 2.581 52 F HA 0.278 4.805 4.527 0.000 0.000 0.311 52 F C 0.672 176.478 175.800 0.010 0.000 1.113 52 F CA -1.810 56.079 58.000 -0.184 0.000 0.935 52 F CB 1.539 40.240 39.000 -0.497 0.000 1.232 52 F HN -0.161 nan 8.300 nan 0.000 0.445 53 E N 0.869 121.273 120.200 0.340 0.000 2.268 53 E HA 0.018 4.368 4.350 0.001 0.000 0.195 53 E C 0.061 176.978 176.600 0.529 0.000 0.995 53 E CA 1.088 57.702 56.400 0.356 0.000 0.836 53 E CB 0.174 30.013 29.700 0.232 0.000 0.763 53 E HN 0.563 nan 8.360 nan 0.000 0.491 54 S N -1.389 114.644 115.700 0.556 0.000 2.645 54 S HA 0.168 4.638 4.470 0.001 0.000 0.268 54 S C 0.177 175.084 174.600 0.510 0.000 1.110 54 S CA -0.898 57.642 58.200 0.566 0.000 0.823 54 S CB 1.729 65.156 63.200 0.379 0.000 1.091 54 S HN -0.028 nan 8.310 nan 0.000 0.466 55 K N 0.409 120.993 120.400 0.305 0.000 2.074 55 K HA -0.200 4.120 4.320 0.001 0.000 0.209 55 K C 1.780 178.647 176.600 0.446 0.000 1.048 55 K CA 2.228 58.670 56.287 0.258 0.000 0.926 55 K CB -0.326 32.184 32.500 0.016 0.000 0.713 55 K HN 0.624 nan 8.250 nan 0.000 0.444 56 E N 0.175 120.584 120.200 0.349 0.000 2.107 56 E HA -0.067 4.284 4.350 0.001 0.000 0.191 56 E C 1.574 178.317 176.600 0.239 0.000 0.982 56 E CA 1.331 57.927 56.400 0.325 0.000 0.809 56 E CB -0.137 29.699 29.700 0.227 0.000 0.756 56 E HN 0.387 nan 8.360 nan 0.000 0.459 57 A N -0.264 122.705 122.820 0.249 0.000 2.015 57 A HA -0.088 4.232 4.320 0.001 0.000 0.219 57 A C 2.057 179.739 177.584 0.164 0.000 1.163 57 A CA 1.119 53.278 52.037 0.202 0.000 0.646 57 A CB -0.793 18.354 19.000 0.245 0.000 0.806 57 A HN 0.442 nan 8.150 nan 0.000 0.448 58 F N 1.158 121.111 119.950 0.004 0.000 2.113 58 F HA 0.036 4.564 4.527 0.000 0.000 0.297 58 F C 2.299 178.014 175.800 -0.143 0.000 1.103 58 F CA 1.378 59.207 58.000 -0.285 0.000 1.248 58 F CB -0.872 38.028 39.000 -0.166 0.000 0.999 58 F HN 0.196 nan 8.300 nan 0.000 0.475 59 G N -0.260 108.506 108.800 -0.057 0.000 2.491 59 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 59 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 59 G C 1.860 176.523 174.900 -0.395 0.000 1.180 59 G CA 1.246 46.057 45.100 -0.480 0.000 0.774 59 G HN 0.524 nan 8.290 nan 0.000 0.562 60 C N 0.034 119.216 119.300 -0.195 0.000 2.401 60 C HA -0.044 4.416 4.460 0.001 0.000 0.276 60 C C 2.745 177.667 174.990 -0.114 0.000 1.233 60 C CA 1.166 60.109 59.018 -0.124 0.000 1.753 60 C CB -0.793 26.929 27.740 -0.031 0.000 2.029 60 C HN 0.574 nan 8.230 nan 0.000 0.478 61 E N 0.034 120.161 120.200 -0.121 0.000 2.106 61 E HA -0.131 4.220 4.350 0.001 0.000 0.192 61 E C 2.131 178.654 176.600 -0.129 0.000 0.984 61 E CA 0.820 57.169 56.400 -0.085 0.000 0.806 61 E CB -0.138 29.561 29.700 -0.003 0.000 0.750 61 E HN 0.630 nan 8.360 nan 0.000 0.458 62 L N 0.602 121.646 121.223 -0.298 0.000 1.989 62 L HA -0.245 4.096 4.340 0.001 0.000 0.211 62 L C 2.531 179.385 176.870 -0.027 0.000 1.071 62 L CA 1.087 55.810 54.840 -0.195 0.000 0.749 62 L CB -0.358 41.511 42.059 -0.316 0.000 0.890 62 L HN 0.203 nan 8.230 nan 0.000 0.431 63 L N -0.643 120.522 121.223 -0.097 0.000 2.056 63 L HA -0.228 4.112 4.340 0.001 0.000 0.207 63 L C 2.652 179.544 176.870 0.036 0.000 1.078 63 L CA 1.353 56.179 54.840 -0.024 0.000 0.749 63 L CB -0.427 41.566 42.059 -0.111 0.000 0.901 63 L HN 0.218 nan 8.230 nan 0.000 0.433 64 K N -0.981 119.423 120.400 0.005 0.000 2.063 64 K HA -0.257 4.064 4.320 0.001 0.000 0.208 64 K C 2.153 178.781 176.600 0.046 0.000 1.048 64 K CA 1.630 57.929 56.287 0.019 0.000 0.928 64 K CB -0.236 32.275 32.500 0.018 0.000 0.713 64 K HN 0.249 nan 8.250 nan 0.000 0.442 65 H N -0.363 118.687 119.070 -0.033 0.000 2.321 65 H HA -0.181 4.376 4.556 0.001 0.000 0.300 65 H C 1.893 177.185 175.328 -0.059 0.000 1.087 65 H CA 1.838 57.855 56.048 -0.053 0.000 1.319 65 H CB -0.361 29.360 29.762 -0.068 0.000 1.379 65 H HN 0.245 nan 8.280 nan 0.000 0.501 66 Y N 0.270 120.450 120.300 -0.200 0.000 2.165 66 Y HA -0.210 4.341 4.550 0.000 0.000 0.286 66 Y C 2.254 178.073 175.900 -0.135 0.000 1.155 66 Y CA 1.999 59.969 58.100 -0.216 0.000 1.164 66 Y CB -0.468 37.970 38.460 -0.037 0.000 0.978 66 Y HN 0.273 nan 8.280 nan 0.000 0.513 67 I N -1.149 119.378 120.570 -0.072 0.000 2.252 67 I HA -0.280 3.890 4.170 0.001 0.000 0.245 67 I C 2.805 178.825 176.117 -0.161 0.000 1.102 67 I CA 1.574 62.796 61.300 -0.131 0.000 1.385 67 I CB -0.552 37.415 38.000 -0.055 0.000 1.064 67 I HN 0.219 nan 8.210 nan 0.000 0.414 68 S N 0.454 116.063 115.700 -0.151 0.000 2.355 68 S HA -0.221 4.249 4.470 0.001 0.000 0.222 68 S C 1.779 176.255 174.600 -0.205 0.000 1.031 68 S CA 1.799 59.916 58.200 -0.139 0.000 0.993 68 S CB -0.284 62.867 63.200 -0.081 0.000 0.859 68 S HN 0.349 nan 8.310 nan 0.000 0.453 69 D N -0.245 119.947 120.400 -0.347 0.000 2.149 69 D HA -0.091 4.549 4.640 0.001 0.000 0.198 69 D C 1.550 177.657 176.300 -0.322 0.000 0.990 69 D CA 1.149 54.922 54.000 -0.379 0.000 0.839 69 D CB -0.460 40.006 40.800 -0.557 0.000 0.948 69 D HN 0.597 nan 8.370 nan 0.000 0.460 70 Y N 1.212 121.216 120.300 -0.494 0.000 2.145 70 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 70 Y C 2.327 178.028 175.900 -0.332 0.000 1.145 70 Y CA 1.396 59.226 58.100 -0.450 0.000 1.148 70 Y CB 0.165 38.317 38.460 -0.514 0.000 0.981 70 Y HN -0.044 nan 8.280 nan 0.000 0.507 71 Q N -0.124 119.650 119.800 -0.042 0.000 2.224 71 Q HA -0.158 4.182 4.340 0.001 0.000 0.203 71 Q C 2.316 178.235 176.000 -0.135 0.000 0.970 71 Q CA 1.444 57.202 55.803 -0.075 0.000 0.865 71 Q CB -0.113 28.585 28.738 -0.066 0.000 0.922 71 Q HN 0.629 nan 8.270 nan 0.000 0.445 72 I N 0.519 120.994 120.570 -0.157 0.000 2.202 72 I HA -0.298 3.873 4.170 0.001 0.000 0.242 72 I C 3.010 179.007 176.117 -0.200 0.000 1.091 72 I CA 1.453 62.660 61.300 -0.155 0.000 1.368 72 I CB -0.399 37.515 38.000 -0.143 0.000 1.058 72 I HN 0.148 nan 8.210 nan 0.000 0.410 73 R N 1.060 121.398 120.500 -0.270 0.000 2.091 73 R HA -0.145 4.195 4.340 0.001 0.000 0.238 73 R C 2.026 178.101 176.300 -0.375 0.000 1.136 73 R CA 1.621 57.531 56.100 -0.318 0.000 0.959 73 R CB -1.767 28.286 30.300 -0.412 0.000 0.856 73 R HN 0.357 nan 8.270 nan 0.000 0.437 74 L N 0.698 121.656 121.223 -0.442 0.000 2.013 74 L HA -0.262 4.078 4.340 0.001 0.000 0.212 74 L C 2.201 178.795 176.870 -0.460 0.000 1.073 74 L CA 1.715 56.169 54.840 -0.643 0.000 0.753 74 L CB -0.408 41.312 42.059 -0.565 0.000 0.890 74 L HN 0.455 nan 8.230 nan 0.000 0.432 75 N N -0.368 118.194 118.700 -0.230 0.000 2.188 75 N HA -0.180 4.561 4.740 0.001 0.000 0.184 75 N C 1.815 177.276 175.510 -0.082 0.000 1.018 75 N CA 1.025 54.017 53.050 -0.097 0.000 0.858 75 N CB -0.260 38.188 38.487 -0.065 0.000 0.989 75 N HN 0.415 nan 8.380 nan 0.000 0.426 76 Q N -0.044 119.682 119.800 -0.123 0.000 2.112 76 Q HA -0.110 4.230 4.340 0.001 0.000 0.206 76 Q C 1.667 177.621 176.000 -0.076 0.000 0.987 76 Q CA 1.045 56.794 55.803 -0.091 0.000 0.858 76 Q CB -0.133 28.539 28.738 -0.109 0.000 0.905 76 Q HN 0.176 nan 8.270 nan 0.000 0.420 77 L N -1.242 119.881 121.223 -0.167 0.000 2.240 77 L HA -0.076 4.264 4.340 0.001 0.000 0.211 77 L C 0.984 177.895 176.870 0.069 0.000 1.106 77 L CA 1.311 56.060 54.840 -0.151 0.000 0.793 77 L CB 0.006 41.818 42.059 -0.412 0.000 0.927 77 L HN 0.371 nan 8.230 nan 0.000 0.446 78 W N -1.452 119.835 121.300 -0.022 0.000 2.870 78 W HA 0.339 5.000 4.660 0.001 0.000 0.358 78 W C 0.498 177.005 176.519 -0.019 0.000 1.043 78 W CA -0.168 57.166 57.345 -0.019 0.000 1.692 78 W CB -1.129 28.310 29.460 -0.036 0.000 1.100 78 W HN 0.048 nan 8.180 nan 0.000 0.557 79 T N -0.157 114.492 114.554 0.158 0.000 3.162 79 T HA 0.535 4.886 4.350 0.001 0.000 0.316 79 T C 0.045 174.788 174.700 0.071 0.000 1.182 79 T CA 0.167 62.321 62.100 0.091 0.000 1.015 79 T CB 1.294 70.193 68.868 0.052 0.000 1.089 79 T HN -0.264 nan 8.240 nan 0.000 0.646 80 T N 1.264 115.864 114.554 0.077 0.000 2.802 80 T HA 0.300 4.651 4.350 0.001 0.000 0.311 80 T C 0.389 175.118 174.700 0.048 0.000 1.405 80 T CA -0.598 61.541 62.100 0.064 0.000 1.016 80 T CB 2.269 71.191 68.868 0.090 0.000 1.352 80 T HN 0.413 nan 8.240 nan 0.000 0.498 81 E N 0.961 121.184 120.200 0.037 0.000 2.511 81 E HA 0.076 4.427 4.350 0.001 0.000 0.196 81 E C 1.068 177.682 176.600 0.024 0.000 1.066 81 E CA 0.446 56.861 56.400 0.026 0.000 0.871 81 E CB 0.081 29.793 29.700 0.021 0.000 0.863 81 E HN 0.695 nan 8.360 nan 0.000 0.520 82 T N -2.671 111.902 114.554 0.032 0.000 2.852 82 T HA 0.435 4.786 4.350 0.001 0.000 0.281 82 T C 0.474 175.181 174.700 0.011 0.000 0.993 82 T CA -0.475 61.641 62.100 0.026 0.000 0.933 82 T CB 1.234 70.126 68.868 0.040 0.000 1.187 82 T HN 0.047 nan 8.240 nan 0.000 0.559 83 S N -0.219 115.483 115.700 0.003 0.000 2.586 83 S HA 0.562 5.033 4.470 0.001 0.000 0.274 83 S C 1.765 176.340 174.600 -0.041 0.000 1.281 83 S CA -0.503 57.687 58.200 -0.017 0.000 1.035 83 S CB 0.792 63.985 63.200 -0.013 0.000 0.962 83 S HN 1.172 nan 8.310 nan 0.000 0.512 84 A N 2.588 125.364 122.820 -0.074 0.000 1.954 84 A HA -0.273 4.048 4.320 0.001 0.000 0.222 84 A C 2.282 179.796 177.584 -0.118 0.000 1.199 84 A CA 2.185 54.142 52.037 -0.134 0.000 0.657 84 A CB -1.005 17.915 19.000 -0.132 0.000 0.823 84 A HN 0.944 nan 8.150 nan 0.000 0.463 85 R N -0.730 119.734 120.500 -0.061 0.000 2.073 85 R HA -0.166 4.175 4.340 0.001 0.000 0.234 85 R C 1.577 177.876 176.300 -0.001 0.000 1.134 85 R CA 1.844 57.925 56.100 -0.032 0.000 0.952 85 R CB -0.452 29.840 30.300 -0.013 0.000 0.850 85 R HN 0.532 nan 8.270 nan 0.000 0.433 86 D N 0.558 120.965 120.400 0.013 0.000 2.149 86 D HA -0.159 4.481 4.640 0.001 0.000 0.198 86 D C 1.806 178.163 176.300 0.095 0.000 0.990 86 D CA 1.249 55.279 54.000 0.051 0.000 0.839 86 D CB -0.068 40.759 40.800 0.046 0.000 0.948 86 D HN 0.313 nan 8.370 nan 0.000 0.460 87 K N -0.027 120.406 120.400 0.056 0.000 2.002 87 K HA -0.105 4.215 4.320 0.001 0.000 0.209 87 K C 1.259 178.020 176.600 0.269 0.000 1.048 87 K CA 0.066 56.436 56.287 0.138 0.000 0.930 87 K CB -0.406 31.978 32.500 -0.193 0.000 0.714 87 K HN 0.057 nan 8.250 nan 0.000 0.438 91 Y N 3.071 123.542 120.300 0.286 0.000 2.145 91 Y HA 0.069 4.619 4.550 0.001 0.000 0.286 91 Y C 1.801 177.874 175.900 0.287 0.000 1.145 91 Y CA 1.545 59.800 58.100 0.257 0.000 1.148 91 Y CB -0.425 38.313 38.460 0.463 0.000 0.981 91 Y HN 0.045 nan 8.280 nan 0.000 0.507 92 L N -0.074 121.096 121.223 -0.088 0.000 2.046 92 L HA -0.247 4.094 4.340 0.001 0.000 0.208 92 L C 2.581 179.474 176.870 0.038 0.000 1.077 92 L CA 1.668 56.315 54.840 -0.321 0.000 0.747 92 L CB -0.701 41.121 42.059 -0.394 0.000 0.896 92 L HN 0.238 nan 8.230 nan 0.000 0.432 93 Q N -0.848 119.019 119.800 0.112 0.000 2.135 93 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 93 Q C 2.426 178.530 176.000 0.173 0.000 0.981 93 Q CA 1.907 57.808 55.803 0.164 0.000 0.856 93 Q CB -0.296 28.524 28.738 0.136 0.000 0.902 93 Q HN 0.554 nan 8.270 nan 0.000 0.425 94 C N -0.842 118.537 119.300 0.132 0.000 2.409 94 C HA -0.144 4.317 4.460 0.001 0.000 0.288 94 C C 1.637 176.674 174.990 0.077 0.000 1.395 94 C CA 0.044 59.107 59.018 0.075 0.000 1.792 94 C CB -1.277 26.471 27.740 0.013 0.000 1.847 94 C HN 0.648 nan 8.230 nan 0.000 0.534 95 W N -0.487 120.764 121.300 -0.081 0.000 2.611 95 W HA 0.031 4.691 4.660 0.001 0.000 0.251 95 W C 2.224 178.753 176.519 0.016 0.000 1.265 95 W CA 0.637 57.966 57.345 -0.026 0.000 1.295 95 W CB -0.568 28.902 29.460 0.018 0.000 1.129 95 W HN 0.074 nan 8.180 nan 0.000 0.630 96 V N -0.483 119.589 119.914 0.263 0.000 3.431 96 V HA 0.298 4.419 4.120 0.001 0.000 0.253 96 V C 0.918 177.113 176.094 0.168 0.000 1.184 96 V CA 1.647 64.070 62.300 0.206 0.000 1.104 96 V CB -0.085 31.918 31.823 0.300 0.000 0.799 96 V HN -0.005 nan 8.190 nan 0.000 0.462 109 C N 1.390 120.651 119.300 -0.066 0.000 2.697 109 C HA 0.256 4.716 4.460 0.001 0.000 0.267 109 C C 2.325 177.268 174.990 -0.080 0.000 1.278 109 C CA -0.127 58.857 59.018 -0.057 0.000 1.708 109 C CB -1.511 26.193 27.740 -0.060 0.000 1.860 109 C HN 0.759 nan 8.230 nan 0.000 0.589 110 L N 0.646 121.803 121.223 -0.110 0.000 2.044 110 L HA -0.076 4.264 4.340 0.001 0.000 0.205 110 L C 2.503 179.316 176.870 -0.096 0.000 1.075 110 L CA 1.571 56.316 54.840 -0.158 0.000 0.747 110 L CB -0.400 41.486 42.059 -0.288 0.000 0.903 110 L HN 0.312 nan 8.230 nan 0.000 0.435 111 I N -0.655 119.892 120.570 -0.038 0.000 2.194 111 I HA -0.308 3.862 4.170 0.001 0.000 0.246 111 I C 2.477 178.595 176.117 0.001 0.000 1.093 111 I CA 1.206 62.512 61.300 0.010 0.000 1.355 111 I CB -0.355 37.698 38.000 0.087 0.000 1.046 111 I HN 0.081 nan 8.210 nan 0.000 0.413 112 V N 0.571 120.481 119.914 -0.007 0.000 2.255 112 V HA -0.236 3.884 4.120 0.001 0.000 0.247 112 V C 1.598 177.678 176.094 -0.023 0.000 1.051 112 V CA 1.587 63.879 62.300 -0.013 0.000 1.018 112 V CB -0.665 31.145 31.823 -0.021 0.000 0.641 112 V HN 0.354 nan 8.190 nan 0.000 0.445 116 A N 0.293 123.112 122.820 -0.002 0.000 2.125 116 A HA 0.052 4.372 4.320 0.001 0.000 0.219 116 A C 1.279 178.865 177.584 0.004 0.000 1.156 116 A CA 1.794 53.830 52.037 -0.002 0.000 0.671 116 A CB -0.382 18.613 19.000 -0.008 0.000 0.794 116 A HN 0.590 nan 8.150 nan 0.000 0.459 117 E N -1.039 119.167 120.200 0.010 0.000 2.630 117 E HA 0.150 4.500 4.350 0.001 0.000 0.218 117 E C 1.007 177.623 176.600 0.026 0.000 0.977 117 E CA -0.093 56.320 56.400 0.020 0.000 1.038 117 E CB 0.589 30.311 29.700 0.036 0.000 1.051 117 E HN 0.284 nan 8.360 nan 0.000 0.487 118 V N 1.403 121.328 119.914 0.019 0.000 2.453 118 V HA -0.340 3.781 4.120 0.001 0.000 0.252 118 V C 2.421 178.529 176.094 0.023 0.000 1.068 118 V CA 2.229 64.540 62.300 0.019 0.000 1.070 118 V CB -0.643 31.189 31.823 0.014 0.000 0.664 118 V HN 0.383 nan 8.190 nan 0.000 0.461 119 A N 0.200 123.032 122.820 0.021 0.000 1.972 119 A HA -0.233 4.087 4.320 0.001 0.000 0.219 119 A C 1.801 179.401 177.584 0.027 0.000 1.169 119 A CA 2.200 54.249 52.037 0.020 0.000 0.635 119 A CB -0.439 18.570 19.000 0.015 0.000 0.810 119 A HN 0.635 nan 8.150 nan 0.000 0.446 120 D N -1.083 119.338 120.400 0.035 0.000 2.392 120 D HA 0.216 4.856 4.640 0.001 0.000 0.206 120 D C 0.297 176.642 176.300 0.075 0.000 1.046 120 D CA -0.205 53.822 54.000 0.045 0.000 0.865 120 D CB 0.033 40.855 40.800 0.036 0.000 0.969 120 D HN 0.315 nan 8.370 nan 0.000 0.509 121 L N 2.012 123.280 121.223 0.076 0.000 2.525 121 L HA 0.058 4.399 4.340 0.001 0.000 0.278 121 L C 0.940 177.850 176.870 0.066 0.000 1.218 121 L CA -0.242 54.649 54.840 0.085 0.000 0.878 121 L CB 0.410 42.494 42.059 0.041 0.000 1.127 121 L HN 0.135 nan 8.230 nan 0.000 0.492 122 S N 1.875 117.622 115.700 0.078 0.000 2.584 122 S HA 0.035 4.506 4.470 0.001 0.000 0.270 122 S C 0.953 175.570 174.600 0.030 0.000 1.346 122 S CA -0.732 57.502 58.200 0.057 0.000 1.018 122 S CB 1.322 64.563 63.200 0.069 0.000 0.899 122 S HN 0.582 nan 8.310 nan 0.000 0.542 123 E N 1.282 121.497 120.200 0.025 0.000 2.085 123 E HA -0.109 4.241 4.350 0.001 0.000 0.194 123 E C 0.340 176.944 176.600 0.007 0.000 0.994 123 E CA 1.143 57.552 56.400 0.015 0.000 0.801 123 E CB -0.521 29.188 29.700 0.016 0.000 0.743 123 E HN 0.721 nan 8.360 nan 0.000 0.453 127 L N 1.585 122.798 121.223 -0.016 0.000 2.072 127 L HA 0.152 4.493 4.340 0.001 0.000 0.205 127 L C 1.466 178.323 176.870 -0.022 0.000 1.079 127 L CA 0.988 55.820 54.840 -0.014 0.000 0.752 127 L CB -0.099 41.955 42.059 -0.009 0.000 0.906 127 L HN 0.140 nan 8.230 nan 0.000 0.436 131 D N 0.776 121.156 120.400 -0.034 0.000 2.117 131 D HA 0.013 4.653 4.640 0.001 0.000 0.198 131 D C 1.802 178.066 176.300 -0.061 0.000 0.982 131 D CA 1.611 55.587 54.000 -0.041 0.000 0.828 131 D CB -0.619 40.161 40.800 -0.034 0.000 0.967 131 D HN 0.490 nan 8.370 nan 0.000 0.464 132 G N 0.891 109.650 108.800 -0.069 0.000 2.459 132 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 132 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 132 G C 1.883 176.696 174.900 -0.145 0.000 1.183 132 G CA 1.022 46.058 45.100 -0.106 0.000 0.776 132 G HN 0.240 nan 8.290 nan 0.000 0.552 133 V N 0.648 120.490 119.914 -0.120 0.000 2.332 133 V HA -0.194 3.927 4.120 0.001 0.000 0.248 133 V C 2.809 178.791 176.094 -0.186 0.000 1.055 133 V CA 2.392 64.596 62.300 -0.159 0.000 1.038 133 V CB -0.439 31.348 31.823 -0.061 0.000 0.651 133 V HN 0.349 nan 8.190 nan 0.000 0.450 134 K N -0.532 119.800 120.400 -0.114 0.000 2.057 134 K HA -0.116 4.204 4.320 0.001 0.000 0.206 134 K C 2.428 178.971 176.600 -0.094 0.000 1.050 134 K CA 1.209 57.440 56.287 -0.093 0.000 0.935 134 K CB -0.214 32.253 32.500 -0.055 0.000 0.715 134 K HN 0.336 nan 8.250 nan 0.000 0.439 135 R N 0.503 120.949 120.500 -0.090 0.000 2.091 135 R HA -0.162 4.179 4.340 0.001 0.000 0.238 135 R C 2.300 178.548 176.300 -0.087 0.000 1.136 135 R CA 1.153 57.207 56.100 -0.076 0.000 0.959 135 R CB -0.452 29.804 30.300 -0.073 0.000 0.856 135 R HN 0.128 nan 8.270 nan 0.000 0.437 136 L N 1.230 122.366 121.223 -0.145 0.000 2.017 136 L HA -0.152 4.189 4.340 0.001 0.000 0.208 136 L C 2.001 178.793 176.870 -0.131 0.000 1.073 136 L CA 1.676 56.424 54.840 -0.154 0.000 0.745 136 L CB -0.383 41.518 42.059 -0.263 0.000 0.894 136 L HN 0.119 nan 8.230 nan 0.000 0.432 137 I N -0.598 119.851 120.570 -0.202 0.000 2.252 137 I HA -0.269 3.901 4.170 0.001 0.000 0.245 137 I C 2.589 178.669 176.117 -0.061 0.000 1.102 137 I CA 1.079 62.291 61.300 -0.147 0.000 1.385 137 I CB -0.670 37.240 38.000 -0.149 0.000 1.064 137 I HN 0.349 nan 8.210 nan 0.000 0.414 138 A N 0.891 123.676 122.820 -0.058 0.000 1.883 138 A HA -0.152 4.168 4.320 0.001 0.000 0.217 138 A C 1.763 179.330 177.584 -0.028 0.000 1.186 138 A CA 1.148 53.162 52.037 -0.037 0.000 0.624 138 A CB -0.494 18.485 19.000 -0.035 0.000 0.822 138 A HN 0.288 nan 8.150 nan 0.000 0.444 142 D N 0.317 120.669 120.400 -0.081 0.000 2.178 142 D HA -0.097 4.544 4.640 0.001 0.000 0.201 142 D C 1.679 177.905 176.300 -0.125 0.000 0.980 142 D CA 1.499 55.449 54.000 -0.084 0.000 0.842 142 D CB -0.031 40.728 40.800 -0.067 0.000 0.948 142 D HN 0.357 nan 8.370 nan 0.000 0.472 143 L N 0.376 121.482 121.223 -0.196 0.000 2.179 143 L HA 0.066 4.406 4.340 0.001 0.000 0.208 143 L C 2.066 178.824 176.870 -0.187 0.000 1.096 143 L CA 0.806 55.484 54.840 -0.270 0.000 0.779 143 L CB -0.153 41.588 42.059 -0.529 0.000 0.922 143 L HN -0.042 nan 8.230 nan 0.000 0.443 144 I N -0.993 119.494 120.570 -0.138 0.000 2.394 144 I HA -0.273 3.897 4.170 0.001 0.000 0.251 144 I C 2.660 178.735 176.117 -0.070 0.000 1.136 144 I CA 1.039 62.286 61.300 -0.089 0.000 1.425 144 I CB -0.287 37.679 38.000 -0.057 0.000 1.079 144 I HN 0.259 nan 8.210 nan 0.000 0.425 145 R N 1.529 121.988 120.500 -0.068 0.000 2.061 145 R HA -0.128 4.213 4.340 0.001 0.000 0.230 145 R C 2.415 178.684 176.300 -0.052 0.000 1.140 145 R CA 1.525 57.594 56.100 -0.051 0.000 0.940 145 R CB -0.272 30.001 30.300 -0.047 0.000 0.839 145 R HN 0.204 nan 8.270 nan 0.000 0.429 146 I N 0.731 121.262 120.570 -0.065 0.000 2.185 146 I HA -0.289 3.881 4.170 0.001 0.000 0.246 146 I C 2.437 178.518 176.117 -0.061 0.000 1.088 146 I CA 1.685 62.947 61.300 -0.064 0.000 1.347 146 I CB -0.699 37.252 38.000 -0.083 0.000 1.041 146 I HN 0.500 nan 8.210 nan 0.000 0.415 147 G N -0.123 108.633 108.800 -0.073 0.000 2.511 147 G HA2 -0.285 3.675 3.960 0.001 0.000 0.216 147 G HA3 -0.285 3.675 3.960 0.001 0.000 0.216 147 G C 1.497 176.372 174.900 -0.042 0.000 1.218 147 G CA 0.654 45.717 45.100 -0.062 0.000 0.788 147 G HN 0.407 nan 8.290 nan 0.000 0.560 148 Q N -0.141 119.636 119.800 -0.038 0.000 2.152 148 Q HA -0.178 4.162 4.340 0.001 0.000 0.206 148 Q C 2.777 178.763 176.000 -0.024 0.000 0.985 148 Q CA 1.638 57.425 55.803 -0.027 0.000 0.863 148 Q CB -0.189 28.535 28.738 -0.024 0.000 0.904 148 Q HN 0.620 nan 8.270 nan 0.000 0.422 149 Q N 0.615 120.399 119.800 -0.027 0.000 2.002 149 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 149 Q C 1.943 177.930 176.000 -0.021 0.000 0.988 149 Q CA 1.564 57.352 55.803 -0.023 0.000 0.843 149 Q CB -0.089 28.634 28.738 -0.026 0.000 0.908 149 Q HN 0.439 nan 8.270 nan 0.000 0.420 150 E N -0.907 119.278 120.200 -0.024 0.000 2.160 150 E HA -0.142 4.208 4.350 0.001 0.000 0.195 150 E C 1.083 177.673 176.600 -0.016 0.000 0.991 150 E CA 0.683 57.071 56.400 -0.020 0.000 0.810 150 E CB -0.039 29.647 29.700 -0.024 0.000 0.742 150 E HN 0.594 nan 8.360 nan 0.000 0.466 151 G N 0.480 109.270 108.800 -0.017 0.000 2.176 151 G HA2 -0.319 3.641 3.960 0.001 0.000 0.232 151 G HA3 -0.319 3.641 3.960 0.001 0.000 0.232 151 G C 1.121 176.014 174.900 -0.013 0.000 0.986 151 G CA 0.634 45.726 45.100 -0.013 0.000 0.643 151 G HN 0.391 nan 8.290 nan 0.000 0.522 152 S N -0.669 115.021 115.700 -0.016 0.000 2.436 152 S HA 0.344 4.815 4.470 0.001 0.000 0.228 152 S C 1.008 175.599 174.600 -0.014 0.000 1.014 152 S CA 0.749 58.940 58.200 -0.014 0.000 0.950 152 S CB 0.133 63.323 63.200 -0.017 0.000 0.784 152 S HN 0.578 nan 8.310 nan 0.000 0.504 153 I N 1.864 122.423 120.570 -0.019 0.000 2.328 153 I HA 0.307 4.477 4.170 0.001 0.000 0.287 153 I C -0.031 176.078 176.117 -0.012 0.000 1.012 153 I CA -0.492 60.798 61.300 -0.016 0.000 1.195 153 I CB 1.782 39.767 38.000 -0.024 0.000 1.350 153 I HN 0.107 nan 8.210 nan 0.000 0.464 154 Q N 2.866 122.662 119.800 -0.007 0.000 2.220 154 Q HA 0.120 4.460 4.340 0.001 0.000 0.205 154 Q C 0.575 176.572 176.000 -0.004 0.000 0.865 154 Q CA -0.054 55.745 55.803 -0.005 0.000 0.960 154 Q CB 0.681 29.417 28.738 -0.003 0.000 1.097 154 Q HN 0.645 nan 8.270 nan 0.000 0.493 155 T N -0.881 113.671 114.554 -0.004 0.000 2.899 155 T HA 0.205 4.555 4.350 0.001 0.000 0.284 155 T C 1.240 175.938 174.700 -0.004 0.000 1.004 155 T CA 0.100 62.199 62.100 -0.002 0.000 1.043 155 T CB 1.082 69.950 68.868 0.000 0.000 1.013 155 T HN 0.287 nan 8.240 nan 0.000 0.518 156 S N 2.236 117.934 115.700 -0.003 0.000 2.492 156 S HA 0.138 4.608 4.470 0.001 0.000 0.218 156 S C 0.729 175.327 174.600 -0.003 0.000 1.016 156 S CA -0.222 57.975 58.200 -0.004 0.000 0.916 156 S CB -0.246 62.953 63.200 -0.003 0.000 0.791 156 S HN 0.551 nan 8.310 nan 0.000 0.513 157 V N 3.284 123.197 119.914 -0.001 0.000 2.720 157 V HA 0.029 4.149 4.120 0.001 0.000 0.307 157 V C 0.673 176.766 176.094 -0.002 0.000 1.071 157 V CA -0.083 62.217 62.300 0.000 0.000 1.199 157 V CB 0.442 32.267 31.823 0.004 0.000 0.900 157 V HN 0.383 nan 8.190 nan 0.000 0.494 158 V N 8.501 128.414 119.914 -0.001 0.000 2.599 158 V HA 0.031 4.151 4.120 0.001 0.000 0.300 158 V C -0.948 175.144 176.094 -0.004 0.000 1.034 158 V CA -0.626 61.671 62.300 -0.004 0.000 1.115 158 V CB 0.855 32.676 31.823 -0.003 0.000 0.934 158 V HN 0.845 nan 8.190 nan 0.000 0.485 159 P HA -0.171 nan 4.420 nan 0.000 0.217 159 P C 1.029 178.325 177.300 -0.007 0.000 1.162 159 P CA 1.473 64.565 63.100 -0.014 0.000 0.901 159 P CB 0.154 31.840 31.700 -0.024 0.000 0.793 160 D N -1.545 118.851 120.400 -0.006 0.000 2.263 160 D HA -0.094 4.547 4.640 0.001 0.000 0.208 160 D C 1.818 178.123 176.300 0.009 0.000 0.971 160 D CA 0.680 54.679 54.000 -0.002 0.000 0.867 160 D CB -0.616 40.182 40.800 -0.005 0.000 0.929 160 D HN 0.025 nan 8.370 nan 0.000 0.492 161 V N 0.248 120.168 119.914 0.010 0.000 2.379 161 V HA -0.116 4.004 4.120 0.001 0.000 0.243 161 V C 2.168 178.277 176.094 0.025 0.000 1.035 161 V CA 0.731 63.041 62.300 0.017 0.000 1.035 161 V CB -0.328 31.502 31.823 0.013 0.000 0.673 161 V HN 0.161 nan 8.190 nan 0.000 0.457 162 L N 1.045 122.280 121.223 0.020 0.000 2.017 162 L HA -0.075 4.266 4.340 0.001 0.000 0.208 162 L C 2.555 179.452 176.870 0.044 0.000 1.073 162 L CA 2.297 57.154 54.840 0.027 0.000 0.745 162 L CB -1.191 40.877 42.059 0.016 0.000 0.894 162 L HN 0.258 nan 8.230 nan 0.000 0.432 163 A N -1.147 121.695 122.820 0.037 0.000 1.915 163 A HA -0.371 3.949 4.320 0.001 0.000 0.220 163 A C 2.233 179.880 177.584 0.105 0.000 1.198 163 A CA 2.476 54.548 52.037 0.058 0.000 0.647 163 A CB -0.732 18.284 19.000 0.026 0.000 0.825 163 A HN 0.671 nan 8.150 nan 0.000 0.456 164 Q N -1.039 118.813 119.800 0.086 0.000 2.016 164 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 164 Q C 2.236 178.312 176.000 0.126 0.000 0.978 164 Q CA 1.503 57.376 55.803 0.116 0.000 0.833 164 Q CB -0.319 28.464 28.738 0.074 0.000 0.895 164 Q HN 0.490 nan 8.270 nan 0.000 0.427 165 V N 1.273 121.237 119.914 0.083 0.000 2.282 165 V HA -0.315 3.805 4.120 0.001 0.000 0.249 165 V C 2.163 178.309 176.094 0.087 0.000 1.057 165 V CA 1.835 64.175 62.300 0.067 0.000 1.032 165 V CB -0.525 31.325 31.823 0.045 0.000 0.645 165 V HN 0.374 nan 8.190 nan 0.000 0.447 166 I N -1.430 119.206 120.570 0.110 0.000 2.208 166 I HA -0.296 3.874 4.170 0.001 0.000 0.245 166 I C 2.398 178.619 176.117 0.173 0.000 1.097 166 I CA 2.101 63.487 61.300 0.143 0.000 1.363 166 I CB -0.402 37.665 38.000 0.111 0.000 1.051 166 I HN 0.361 nan 8.210 nan 0.000 0.413 167 Y N 1.623 121.957 120.300 0.057 0.000 2.220 167 Y HA -0.103 4.448 4.550 0.001 0.000 0.291 167 Y C 1.791 177.732 175.900 0.068 0.000 1.129 167 Y CA 0.888 59.025 58.100 0.062 0.000 1.161 167 Y CB -0.212 38.313 38.460 0.108 0.000 0.997 167 Y HN 0.182 nan 8.280 nan 0.000 0.522 171 L N -0.074 120.978 121.223 -0.285 0.000 2.083 171 L HA -0.115 4.225 4.340 0.001 0.000 0.209 171 L C 2.378 179.196 176.870 -0.087 0.000 1.083 171 L CA 1.911 56.696 54.840 -0.092 0.000 0.752 171 L CB -0.743 41.237 42.059 -0.132 0.000 0.899 171 L HN 0.458 nan 8.230 nan 0.000 0.433 172 G N -0.582 108.136 108.800 -0.136 0.000 2.404 172 G HA2 -0.202 3.759 3.960 0.001 0.000 0.215 172 G HA3 -0.202 3.759 3.960 0.001 0.000 0.215 172 G C 1.799 176.587 174.900 -0.187 0.000 1.174 172 G CA 0.709 45.727 45.100 -0.137 0.000 0.780 172 G HN 0.444 nan 8.290 nan 0.000 0.537 173 A N 1.290 123.963 122.820 -0.245 0.000 1.917 173 A HA 0.127 4.447 4.320 0.001 0.000 0.219 173 A C 2.789 180.236 177.584 -0.228 0.000 1.182 173 A CA 2.547 54.411 52.037 -0.289 0.000 0.633 173 A CB -0.813 17.940 19.000 -0.412 0.000 0.819 173 A HN 0.850 nan 8.150 nan 0.000 0.448 174 A N -1.285 121.467 122.820 -0.112 0.000 1.969 174 A HA 0.088 4.408 4.320 0.001 0.000 0.218 174 A C 2.042 179.575 177.584 -0.086 0.000 1.169 174 A CA 1.545 53.574 52.037 -0.014 0.000 0.635 174 A CB -0.427 18.703 19.000 0.217 0.000 0.810 174 A HN 0.427 nan 8.150 nan 0.000 0.445 175 L N -0.339 120.820 121.223 -0.107 0.000 2.027 175 L HA -0.044 4.296 4.340 0.001 0.000 0.206 175 L C 2.397 179.137 176.870 -0.217 0.000 1.074 175 L CA 1.500 56.266 54.840 -0.124 0.000 0.745 175 L CB -0.622 41.374 42.059 -0.105 0.000 0.898 175 L HN 0.387 nan 8.230 nan 0.000 0.433 176 L N -1.705 119.321 121.223 -0.329 0.000 2.093 176 L HA -0.175 4.165 4.340 0.001 0.000 0.208 176 L C 2.424 178.849 176.870 -0.742 0.000 1.085 176 L CA 0.978 55.437 54.840 -0.635 0.000 0.755 176 L CB -0.523 41.072 42.059 -0.774 0.000 0.904 176 L HN 0.214 nan 8.230 nan 0.000 0.435 177 S N -0.174 115.245 115.700 -0.468 0.000 2.370 177 S HA -0.218 4.252 4.470 0.001 0.000 0.226 177 S C 1.951 176.420 174.600 -0.219 0.000 1.033 177 S CA 1.303 59.297 58.200 -0.344 0.000 1.011 177 S CB -0.163 62.889 63.200 -0.247 0.000 0.852 177 S HN 0.330 nan 8.310 nan 0.000 0.457 178 K N 0.586 120.888 120.400 -0.165 0.000 2.063 178 K HA -0.037 4.283 4.320 0.001 0.000 0.208 178 K C 2.138 178.697 176.600 -0.068 0.000 1.048 178 K CA 1.115 57.347 56.287 -0.092 0.000 0.928 178 K CB -0.299 32.158 32.500 -0.072 0.000 0.713 178 K HN 0.223 nan 8.250 nan 0.000 0.442 179 L N -0.207 120.957 121.223 -0.098 0.000 2.072 179 L HA -0.168 4.172 4.340 0.001 0.000 0.205 179 L C 1.924 178.863 176.870 0.115 0.000 1.079 179 L CA 1.233 56.068 54.840 -0.008 0.000 0.752 179 L CB -0.152 41.889 42.059 -0.031 0.000 0.906 179 L HN 0.196 nan 8.230 nan 0.000 0.436 180 Y N 0.500 120.709 120.300 -0.151 0.000 2.509 180 Y HA -0.075 4.476 4.550 0.000 0.000 0.293 180 Y C 1.394 177.214 175.900 -0.133 0.000 1.133 180 Y CA -0.099 57.877 58.100 -0.206 0.000 1.283 180 Y CB -0.439 37.705 38.460 -0.526 0.000 1.001 180 Y HN 0.208 nan 8.280 nan 0.000 0.555 181 K N 0.437 120.868 120.400 0.051 0.000 3.274 181 K HA -0.219 4.101 4.320 0.001 0.000 0.300 181 K C -0.085 176.601 176.600 0.145 0.000 1.230 181 K CA 1.198 57.530 56.287 0.076 0.000 0.884 181 K CB -2.213 30.347 32.500 0.100 0.000 1.242 181 K HN 0.607 nan 8.250 nan 0.000 0.467 182 H N -2.263 116.857 119.070 0.084 0.000 2.966 182 H HA 0.375 4.932 4.556 0.001 0.000 0.330 182 H C -0.366 174.935 175.328 -0.045 0.000 1.292 182 H CA -1.172 54.898 56.048 0.037 0.000 1.127 182 H CB 0.948 30.751 29.762 0.069 0.000 1.863 182 H HN -0.133 nan 8.280 nan 0.000 0.543 183 K N 0.026 120.388 120.400 -0.065 0.000 2.410 183 K HA 0.287 4.607 4.320 0.001 0.000 0.200 183 K C 1.533 177.775 176.600 -0.597 0.000 1.023 183 K CA 0.344 56.348 56.287 -0.473 0.000 1.149 183 K CB 0.484 32.521 32.500 -0.771 0.000 0.859 183 K HN 0.548 nan 8.250 nan 0.000 0.514 184 A N 2.423 125.239 122.820 -0.006 0.000 1.948 184 A HA -0.125 4.195 4.320 0.001 0.000 0.220 184 A C -0.659 176.927 177.584 0.003 0.000 1.177 184 A CA 1.348 53.485 52.037 0.168 0.000 0.636 184 A CB -1.126 18.104 19.000 0.383 0.000 0.815 184 A HN 0.153 nan 8.150 nan 0.000 0.449 185 P HA -0.121 nan 4.420 nan 0.000 0.215 185 P C 1.472 178.631 177.300 -0.235 0.000 1.153 185 P CA 0.866 63.864 63.100 -0.170 0.000 0.853 185 P CB -0.128 31.399 31.700 -0.287 0.000 0.788 186 L N -2.779 118.254 121.223 -0.316 0.000 2.156 186 L HA -0.121 4.219 4.340 0.001 0.000 0.208 186 L C 2.205 178.977 176.870 -0.165 0.000 1.095 186 L CA 1.089 55.736 54.840 -0.320 0.000 0.770 186 L CB -0.697 41.199 42.059 -0.272 0.000 0.914 186 L HN -0.089 nan 8.230 nan 0.000 0.439 187 F N -0.337 119.590 119.950 -0.039 0.000 2.163 187 F HA -0.190 4.337 4.527 0.000 0.000 0.297 187 F C 2.707 178.481 175.800 -0.043 0.000 1.094 187 F CA 0.938 58.930 58.000 -0.014 0.000 1.290 187 F CB -0.973 38.041 39.000 0.023 0.000 1.017 187 F HN 0.065 nan 8.300 nan 0.000 0.483 188 Q N 0.978 120.842 119.800 0.107 0.000 2.124 188 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 188 Q C 2.203 178.160 176.000 -0.071 0.000 0.977 188 Q CA 1.899 57.715 55.803 0.021 0.000 0.850 188 Q CB -0.645 28.094 28.738 0.001 0.000 0.901 188 Q HN 0.305 nan 8.270 nan 0.000 0.429 189 A N -0.158 122.540 122.820 -0.203 0.000 1.972 189 A HA -0.123 4.198 4.320 0.001 0.000 0.219 189 A C 2.066 179.515 177.584 -0.225 0.000 1.169 189 A CA 1.399 53.202 52.037 -0.390 0.000 0.635 189 A CB -0.667 17.782 19.000 -0.918 0.000 0.810 189 A HN 0.446 nan 8.150 nan 0.000 0.446 190 L N -0.663 120.529 121.223 -0.052 0.000 2.093 190 L HA -0.141 4.199 4.340 0.001 0.000 0.208 190 L C 2.589 179.503 176.870 0.073 0.000 1.085 190 L CA 1.134 56.038 54.840 0.107 0.000 0.755 190 L CB -0.473 41.683 42.059 0.163 0.000 0.904 190 L HN 0.290 nan 8.230 nan 0.000 0.435 191 E N 0.006 120.234 120.200 0.048 0.000 2.051 191 E HA -0.165 4.185 4.350 0.001 0.000 0.192 191 E C 2.391 179.004 176.600 0.022 0.000 0.991 191 E CA 1.536 57.957 56.400 0.035 0.000 0.799 191 E CB -0.257 29.462 29.700 0.031 0.000 0.748 191 E HN 0.375 nan 8.360 nan 0.000 0.449 192 S N 0.522 116.222 115.700 0.001 0.000 2.399 192 S HA -0.094 4.376 4.470 0.001 0.000 0.231 192 S C 2.058 176.669 174.600 0.019 0.000 1.022 192 S CA 1.358 59.556 58.200 -0.003 0.000 0.983 192 S CB -0.262 62.919 63.200 -0.033 0.000 0.803 192 S HN 0.296 nan 8.310 nan 0.000 0.480 193 T N 2.212 116.794 114.554 0.046 0.000 2.746 193 T HA -0.029 4.321 4.350 0.001 0.000 0.267 193 T C 1.013 175.745 174.700 0.054 0.000 1.039 193 T CA 0.939 63.085 62.100 0.077 0.000 1.142 193 T CB -0.132 68.826 68.868 0.149 0.000 0.866 193 T HN 0.403 nan 8.240 nan 0.000 0.444 198 D N 0.000 120.405 120.400 0.009 0.000 6.856 198 D HA 0.000 4.640 4.640 0.001 0.000 0.175 198 D CA 0.000 54.003 54.000 0.005 0.000 0.868 198 D CB 0.000 40.804 40.800 0.006 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683