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 1a5x_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SCFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.901 174.900 0.002 0.000 0.946 54 G CA 0.000 45.101 45.100 0.001 0.000 0.502 55 L N 1.009 122.234 121.223 0.004 0.000 2.529 55 L HA 0.767 5.107 4.340 0.001 0.000 0.260 55 L C -0.058 176.816 176.870 0.007 0.000 0.997 55 L CA -0.259 54.584 54.840 0.005 0.000 0.885 55 L CB 1.476 43.538 42.059 0.004 0.000 1.185 55 L HN 0.817 nan 8.230 nan 0.000 0.442 56 G N 1.835 110.639 108.800 0.008 0.000 2.377 56 G HA2 0.546 4.506 3.960 0.001 0.000 0.297 56 G HA3 0.546 4.506 3.960 0.001 0.000 0.297 56 G C -3.253 171.654 174.900 0.012 0.000 1.547 56 G CA -0.648 44.459 45.100 0.011 0.000 0.833 56 G HN 0.253 nan 8.290 nan 0.000 0.583 57 P HA 0.520 nan 4.420 nan 0.000 0.278 57 P C -0.022 177.289 177.300 0.018 0.000 1.238 57 P CA -0.546 62.565 63.100 0.018 0.000 0.794 57 P CB 1.362 33.076 31.700 0.024 0.000 0.955 58 L N 1.820 123.050 121.223 0.012 0.000 2.452 58 L HA 0.068 4.409 4.340 0.001 0.000 0.267 58 L C 1.202 178.077 176.870 0.009 0.000 1.188 58 L CA -0.133 54.708 54.840 0.001 0.000 0.821 58 L CB 0.333 42.386 42.059 -0.010 0.000 1.102 58 L HN 0.350 nan 8.230 nan 0.000 0.470 59 Q N 4.414 124.205 119.800 -0.014 0.000 2.678 59 Q HA 0.354 4.694 4.340 0.001 0.000 0.222 59 Q C -0.945 175.005 176.000 -0.083 0.000 1.281 59 Q CA 0.135 55.928 55.803 -0.016 0.000 0.994 59 Q CB 0.158 28.869 28.738 -0.046 0.000 1.452 59 Q HN 0.399 nan 8.270 nan 0.000 0.570 60 I N 1.986 122.565 120.570 0.016 0.000 2.436 60 I HA 0.348 4.518 4.170 0.001 0.000 0.289 60 I C -0.538 175.712 176.117 0.221 0.000 1.010 60 I CA -0.848 60.457 61.300 0.009 0.000 1.098 60 I CB 1.322 39.331 38.000 0.014 0.000 1.266 60 I HN 0.238 nan 8.210 nan 0.000 0.434 61 W N 4.190 125.465 121.300 -0.042 0.000 2.509 61 W HA 0.530 5.190 4.660 0.000 0.000 0.351 61 W C -0.257 176.258 176.519 -0.006 0.000 1.107 61 W CA -0.894 56.440 57.345 -0.018 0.000 1.264 61 W CB 0.759 30.203 29.460 -0.025 0.000 1.312 61 W HN 0.343 nan 8.180 nan 0.000 0.608 62 Q N 0.777 120.721 119.800 0.240 0.000 2.340 62 Q HA 0.585 4.926 4.340 0.001 0.000 0.268 62 Q C -0.730 175.355 176.000 0.141 0.000 1.031 62 Q CA -0.464 55.424 55.803 0.142 0.000 0.804 62 Q CB 2.593 31.380 28.738 0.081 0.000 1.286 62 Q HN 0.194 nan 8.270 nan 0.000 0.448 63 T N 1.382 116.007 114.554 0.119 0.000 2.876 63 T HA 0.554 4.904 4.350 0.001 0.000 0.289 63 T C -1.313 173.370 174.700 -0.027 0.000 1.014 63 T CA -0.584 61.576 62.100 0.099 0.000 0.986 63 T CB 1.614 70.706 68.868 0.374 0.000 1.021 63 T HN 0.528 nan 8.240 nan 0.000 0.458 64 D N 0.091 120.481 120.400 -0.016 0.000 2.622 64 D HA 0.532 5.173 4.640 0.001 0.000 0.255 64 D C -1.728 174.572 176.300 -0.001 0.000 1.246 64 D CA -0.534 53.544 54.000 0.131 0.000 0.795 64 D CB 1.318 42.186 40.800 0.113 0.000 1.369 64 D HN 0.300 nan 8.370 nan 0.000 0.425 65 F N 0.429 120.471 119.950 0.154 0.000 2.480 65 F HA 0.589 5.117 4.527 0.001 0.000 0.329 65 F C 0.623 176.583 175.800 0.268 0.000 1.091 65 F CA -0.325 57.757 58.000 0.136 0.000 0.972 65 F CB 2.426 41.416 39.000 -0.016 0.000 1.150 65 F HN 0.016 nan 8.300 nan 0.000 0.467 66 T N 3.945 118.790 114.554 0.486 0.000 2.912 66 T HA 0.529 4.879 4.350 0.001 0.000 0.299 66 T C -1.675 173.112 174.700 0.144 0.000 1.052 66 T CA -0.579 61.706 62.100 0.309 0.000 0.996 66 T CB 1.040 69.990 68.868 0.137 0.000 1.070 66 T HN 0.423 nan 8.240 nan 0.000 0.465 67 L N 3.930 125.031 121.223 -0.202 0.000 2.292 67 L HA 0.747 5.087 4.340 0.001 0.000 0.284 67 L C -0.410 176.269 176.870 -0.319 0.000 1.065 67 L CA -0.096 54.360 54.840 -0.640 0.000 0.806 67 L CB 1.055 42.574 42.059 -0.900 0.000 1.175 67 L HN 0.704 nan 8.230 nan 0.000 0.431 68 E N 6.391 126.416 120.200 -0.292 0.000 2.580 68 E HA 0.446 4.797 4.350 0.001 0.000 0.248 68 E C -2.404 174.096 176.600 -0.166 0.000 1.018 68 E CA -2.009 54.292 56.400 -0.166 0.000 0.775 68 E CB 1.404 31.050 29.700 -0.089 0.000 1.378 68 E HN 0.373 nan 8.360 nan 0.000 0.401 69 P HA -0.088 nan 4.420 nan 0.000 0.221 69 P C 0.797 178.038 177.300 -0.097 0.000 1.145 69 P CA 0.774 63.792 63.100 -0.137 0.000 0.795 69 P CB 0.245 31.876 31.700 -0.115 0.000 0.775 70 R N -1.151 119.302 120.500 -0.079 0.000 2.241 70 R HA 0.039 4.380 4.340 0.001 0.000 0.224 70 R C 1.415 177.670 176.300 -0.075 0.000 1.101 70 R CA 0.863 56.926 56.100 -0.062 0.000 0.995 70 R CB -0.324 29.954 30.300 -0.038 0.000 0.870 70 R HN 0.210 nan 8.270 nan 0.000 0.463 71 M N -0.159 119.393 119.600 -0.079 0.000 2.419 71 M HA 0.216 4.696 4.480 0.001 0.000 0.252 71 M C 0.128 176.384 176.300 -0.074 0.000 1.143 71 M CA -0.223 55.033 55.300 -0.074 0.000 0.985 71 M CB 0.407 32.972 32.600 -0.058 0.000 1.489 71 M HN -0.068 nan 8.290 nan 0.000 0.484 72 A N 2.332 125.104 122.820 -0.081 0.000 2.483 72 A HA 0.274 4.594 4.320 0.001 0.000 0.238 72 A C -1.195 176.355 177.584 -0.057 0.000 1.070 72 A CA -0.676 51.320 52.037 -0.069 0.000 0.770 72 A CB -0.251 18.705 19.000 -0.073 0.000 1.008 72 A HN 0.206 nan 8.150 nan 0.000 0.497 73 P HA 0.007 nan 4.420 nan 0.000 0.235 73 P C 0.258 177.559 177.300 0.002 0.000 1.177 73 P CA 0.673 63.761 63.100 -0.020 0.000 0.785 73 P CB 0.199 31.893 31.700 -0.010 0.000 0.885 74 R N 0.741 121.240 120.500 -0.002 0.000 3.956 74 R HA 0.197 4.538 4.340 0.001 0.000 0.237 74 R C 1.041 177.353 176.300 0.020 0.000 1.552 74 R CA -0.008 56.110 56.100 0.030 0.000 1.529 74 R CB -0.317 29.985 30.300 0.004 0.000 1.376 74 R HN 0.145 nan 8.270 nan 0.000 0.733 75 S N -1.142 114.550 115.700 -0.013 0.000 2.575 75 S HA 0.045 4.515 4.470 0.001 0.000 0.215 75 S C 0.064 174.575 174.600 -0.148 0.000 0.966 75 S CA -0.573 57.555 58.200 -0.119 0.000 0.911 75 S CB 0.093 63.158 63.200 -0.225 0.000 0.780 75 S HN 0.422 nan 8.310 nan 0.000 0.514 76 W N 2.465 123.806 121.300 0.069 0.000 2.416 76 W HA 0.513 5.174 4.660 0.000 0.000 0.318 76 W C -0.506 176.154 176.519 0.234 0.000 1.150 76 W CA -0.941 56.496 57.345 0.154 0.000 1.392 76 W CB 0.451 29.995 29.460 0.141 0.000 1.311 76 W HN 0.093 nan 8.180 nan 0.000 0.436 77 L N 4.610 126.077 121.223 0.405 0.000 2.265 77 L HA 0.553 4.893 4.340 0.001 0.000 0.288 77 L C 0.620 177.546 176.870 0.093 0.000 1.058 77 L CA -0.806 54.164 54.840 0.217 0.000 0.809 77 L CB 0.550 42.660 42.059 0.084 0.000 1.179 77 L HN 0.393 nan 8.230 nan 0.000 0.429 78 A N 4.502 127.221 122.820 -0.167 0.000 2.301 78 A HA 0.703 5.024 4.320 0.001 0.000 0.298 78 A C -0.388 176.798 177.584 -0.664 0.000 1.185 78 A CA -0.404 51.075 52.037 -0.929 0.000 0.830 78 A CB 0.936 19.056 19.000 -1.467 0.000 1.112 78 A HN 0.456 nan 8.150 nan 0.000 0.508 79 V N 2.221 121.820 119.914 -0.526 0.000 2.588 79 V HA 0.593 4.713 4.120 0.001 0.000 0.304 79 V C -0.023 176.004 176.094 -0.113 0.000 1.042 79 V CA -0.371 61.811 62.300 -0.198 0.000 0.877 79 V CB 2.030 33.799 31.823 -0.090 0.000 0.996 79 V HN 0.906 nan 8.190 nan 0.000 0.425 80 T N 3.863 118.428 114.554 0.019 0.000 2.841 80 T HA 0.572 4.922 4.350 0.001 0.000 0.285 80 T C -0.596 174.031 174.700 -0.122 0.000 0.991 80 T CA -0.316 61.790 62.100 0.010 0.000 0.966 80 T CB 1.637 70.511 68.868 0.011 0.000 0.962 80 T HN 0.362 nan 8.240 nan 0.000 0.438 81 V N 3.571 123.434 119.914 -0.084 0.000 2.435 81 V HA 0.361 4.481 4.120 0.001 0.000 0.290 81 V C -0.025 176.009 176.094 -0.099 0.000 1.030 81 V CA -0.878 61.367 62.300 -0.091 0.000 0.881 81 V CB 1.733 33.542 31.823 -0.023 0.000 0.983 81 V HN 0.794 nan 8.190 nan 0.000 0.445 82 D N 3.377 123.693 120.400 -0.140 0.000 2.339 82 D HA 0.110 4.750 4.640 0.001 0.000 0.241 82 D C 1.426 177.771 176.300 0.075 0.000 1.183 82 D CA 0.134 54.138 54.000 0.006 0.000 0.859 82 D CB 1.770 42.561 40.800 -0.016 0.000 1.067 82 D HN 0.727 nan 8.370 nan 0.000 0.484 83 T N 1.172 115.802 114.554 0.127 0.000 2.962 83 T HA -0.059 4.292 4.350 0.001 0.000 0.270 83 T C 1.711 176.453 174.700 0.070 0.000 1.088 83 T CA 0.859 63.008 62.100 0.081 0.000 1.127 83 T CB -0.008 68.907 68.868 0.078 0.000 0.883 83 T HN 0.288 nan 8.240 nan 0.000 0.493 84 A N 1.864 124.741 122.820 0.094 0.000 1.929 84 A HA 0.125 4.446 4.320 0.001 0.000 0.216 84 A C 2.547 180.164 177.584 0.055 0.000 1.176 84 A CA 1.553 53.632 52.037 0.071 0.000 0.628 84 A CB -0.501 18.549 19.000 0.083 0.000 0.816 84 A HN 0.736 nan 8.150 nan 0.000 0.444 85 S N -3.787 111.945 115.700 0.054 0.000 2.578 85 S HA 0.284 4.754 4.470 0.001 0.000 0.228 85 S C 0.736 175.345 174.600 0.015 0.000 1.022 85 S CA 0.960 59.181 58.200 0.034 0.000 0.967 85 S CB 0.137 63.358 63.200 0.035 0.000 0.914 85 S HN 0.686 nan 8.310 nan 0.000 0.515 86 S N 0.402 116.109 115.700 0.012 0.000 3.270 86 S HA -0.178 4.293 4.470 0.001 0.000 0.293 86 S C 0.556 175.137 174.600 -0.030 0.000 1.278 86 S CA 0.525 58.723 58.200 -0.003 0.000 1.038 86 S CB -2.058 61.144 63.200 0.005 0.000 1.218 86 S HN 1.381 nan 8.310 nan 0.000 0.659 87 A N 0.337 123.127 122.820 -0.050 0.000 2.445 87 A HA 0.566 4.887 4.320 0.001 0.000 0.242 87 A C 0.168 177.680 177.584 -0.120 0.000 1.075 87 A CA 0.302 52.283 52.037 -0.095 0.000 0.777 87 A CB 0.200 19.143 19.000 -0.096 0.000 1.013 87 A HN 0.538 nan 8.150 nan 0.000 0.493 88 I N 2.038 122.535 120.570 -0.122 0.000 2.406 88 I HA 0.375 4.545 4.170 0.001 0.000 0.290 88 I C -0.722 175.329 176.117 -0.109 0.000 0.999 88 I CA -0.588 60.647 61.300 -0.109 0.000 1.124 88 I CB 1.988 39.945 38.000 -0.073 0.000 1.289 88 I HN 0.300 nan 8.210 nan 0.000 0.441 89 V N 6.976 126.821 119.914 -0.115 0.000 2.495 89 V HA 0.545 4.665 4.120 0.001 0.000 0.298 89 V C -0.492 175.629 176.094 0.044 0.000 1.031 89 V CA -0.744 61.512 62.300 -0.074 0.000 0.871 89 V CB 2.299 34.016 31.823 -0.177 0.000 0.988 89 V HN 0.473 nan 8.190 nan 0.000 0.432 90 V N 4.906 124.853 119.914 0.055 0.000 2.760 90 V HA 0.906 5.026 4.120 0.001 0.000 0.309 90 V C -0.261 175.890 176.094 0.095 0.000 1.077 90 V CA 0.132 62.480 62.300 0.079 0.000 0.910 90 V CB 2.604 34.439 31.823 0.019 0.000 1.008 90 V HN 1.099 nan 8.190 nan 0.000 0.424 91 T N 3.349 117.989 114.554 0.143 0.000 2.906 91 T HA 0.697 5.047 4.350 0.001 0.000 0.295 91 T C -0.843 173.824 174.700 -0.056 0.000 1.075 91 T CA -0.800 61.346 62.100 0.077 0.000 1.005 91 T CB 1.906 70.906 68.868 0.219 0.000 1.136 91 T HN 1.034 nan 8.240 nan 0.000 0.498 92 Q N 0.702 120.348 119.800 -0.258 0.000 2.345 92 Q HA 0.625 4.965 4.340 0.001 0.000 0.268 92 Q C -1.358 174.278 176.000 -0.607 0.000 1.054 92 Q CA -1.020 54.629 55.803 -0.257 0.000 0.835 92 Q CB 1.732 30.414 28.738 -0.094 0.000 1.339 92 Q HN 0.799 nan 8.270 nan 0.000 0.447 93 H N 0.788 119.963 119.070 0.176 0.000 2.928 93 H HA 0.271 4.827 4.556 0.001 0.000 0.371 93 H C 0.277 175.719 175.328 0.190 0.000 1.186 93 H CA -0.373 55.779 56.048 0.173 0.000 1.134 93 H CB 2.348 32.235 29.762 0.208 0.000 1.824 93 H HN 0.970 nan 8.280 nan 0.000 0.554 94 G N 0.660 109.589 108.800 0.216 0.000 2.494 94 G HA2 -0.022 3.938 3.960 0.001 0.000 0.216 94 G HA3 -0.022 3.938 3.960 0.001 0.000 0.216 94 G C 0.521 175.552 174.900 0.218 0.000 1.140 94 G CA 0.303 45.511 45.100 0.180 0.000 0.801 94 G HN 0.234 nan 8.290 nan 0.000 0.536 95 R N -1.048 119.506 120.500 0.090 0.000 2.739 95 R HA 0.416 4.756 4.340 0.001 0.000 0.271 95 R C -1.590 174.390 176.300 -0.533 0.000 1.010 95 R CA -0.716 55.286 56.100 -0.163 0.000 0.897 95 R CB 1.615 31.820 30.300 -0.158 0.000 1.236 95 R HN -0.106 nan 8.270 nan 0.000 0.466 96 V N 2.310 121.622 119.914 -1.004 0.000 2.284 96 V HA 0.244 4.364 4.120 0.001 0.000 0.260 96 V C 0.563 176.102 176.094 -0.924 0.000 1.084 96 V CA -0.218 61.250 62.300 -1.386 0.000 0.894 96 V CB 0.377 31.055 31.823 -1.907 0.000 1.119 96 V HN 0.913 nan 8.190 nan 0.000 0.484 97 T N 0.282 114.412 114.554 -0.706 0.000 2.927 97 T HA 0.367 4.717 4.350 0.001 0.000 0.286 97 T C 1.161 175.572 174.700 -0.483 0.000 1.040 97 T CA -0.211 61.592 62.100 -0.495 0.000 1.010 97 T CB 1.828 70.491 68.868 -0.343 0.000 1.177 97 T HN 0.180 nan 8.240 nan 0.000 0.546 98 S N -0.173 115.312 115.700 -0.358 0.000 2.382 98 S HA -0.086 4.385 4.470 0.001 0.000 0.228 98 S C 2.100 176.490 174.600 -0.350 0.000 1.027 98 S CA 1.110 59.128 58.200 -0.303 0.000 0.991 98 S CB -0.558 62.536 63.200 -0.176 0.000 0.823 98 S HN 0.553 nan 8.310 nan 0.000 0.469 99 V N 1.839 121.543 119.914 -0.350 0.000 2.427 99 V HA -0.143 3.977 4.120 0.001 0.000 0.248 99 V C 2.592 178.320 176.094 -0.611 0.000 1.051 99 V CA 1.507 63.530 62.300 -0.462 0.000 1.048 99 V CB -1.162 30.430 31.823 -0.384 0.000 0.666 99 V HN 0.523 nan 8.190 nan 0.000 0.456 100 A N 0.257 122.793 122.820 -0.472 0.000 1.883 100 A HA -0.161 4.159 4.320 0.001 0.000 0.217 100 A C 2.455 179.732 177.584 -0.511 0.000 1.186 100 A CA 2.191 53.952 52.037 -0.460 0.000 0.624 100 A CB -0.846 17.878 19.000 -0.460 0.000 0.822 100 A HN 0.564 nan 8.150 nan 0.000 0.444 101 A N -0.732 121.810 122.820 -0.464 0.000 1.908 101 A HA -0.245 4.075 4.320 0.001 0.000 0.218 101 A C 2.129 179.208 177.584 -0.842 0.000 1.181 101 A CA 1.830 53.478 52.037 -0.649 0.000 0.627 101 A CB -0.626 18.000 19.000 -0.623 0.000 0.818 101 A HN 0.667 nan 8.150 nan 0.000 0.445 102 Q N -1.401 117.969 119.800 -0.718 0.000 2.084 102 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 102 Q C 2.117 177.870 176.000 -0.412 0.000 0.978 102 Q CA 1.613 56.845 55.803 -0.952 0.000 0.844 102 Q CB -0.302 27.795 28.738 -1.068 0.000 0.898 102 Q HN 0.771 nan 8.270 nan 0.000 0.426 103 H N -0.841 118.082 119.070 -0.245 0.000 2.353 103 H HA -0.139 4.418 4.556 0.001 0.000 0.300 103 H C 1.948 177.291 175.328 0.025 0.000 1.090 103 H CA 1.774 57.815 56.048 -0.013 0.000 1.327 103 H CB -0.533 29.272 29.762 0.073 0.000 1.383 103 H HN 0.409 nan 8.280 nan 0.000 0.508 104 H N -0.222 118.834 119.070 -0.024 0.000 2.290 104 H HA -0.171 4.385 4.556 0.001 0.000 0.298 104 H C 1.729 177.064 175.328 0.012 0.000 1.087 104 H CA 1.915 57.923 56.048 -0.067 0.000 1.291 104 H CB -0.330 29.219 29.762 -0.355 0.000 1.369 104 H HN 0.233 nan 8.280 nan 0.000 0.492 105 W N 0.660 121.876 121.300 -0.140 0.000 2.402 105 W HA 0.043 4.703 4.660 0.000 0.000 0.286 105 W C 2.737 179.305 176.519 0.082 0.000 1.221 105 W CA 1.242 58.557 57.345 -0.051 0.000 1.257 105 W CB -1.149 28.338 29.460 0.046 0.000 1.120 105 W HN 0.444 nan 8.180 nan 0.000 0.551 106 A N 0.156 123.199 122.820 0.373 0.000 1.902 106 A HA -0.186 4.134 4.320 0.001 0.000 0.217 106 A C 2.051 179.741 177.584 0.177 0.000 1.181 106 A CA 2.505 54.764 52.037 0.369 0.000 0.623 106 A CB -1.096 18.183 19.000 0.466 0.000 0.818 106 A HN 0.200 nan 8.150 nan 0.000 0.443 107 T N 0.234 114.844 114.554 0.093 0.000 2.737 107 T HA 0.001 4.351 4.350 0.001 0.000 0.265 107 T C 2.241 176.924 174.700 -0.030 0.000 1.038 107 T CA 1.576 63.687 62.100 0.019 0.000 1.144 107 T CB -0.455 68.402 68.868 -0.018 0.000 0.866 107 T HN 0.591 nan 8.240 nan 0.000 0.434 108 A N 0.940 123.690 122.820 -0.118 0.000 1.933 108 A HA -0.007 4.314 4.320 0.001 0.000 0.218 108 A C 2.268 179.892 177.584 0.065 0.000 1.175 108 A CA 1.145 53.066 52.037 -0.193 0.000 0.628 108 A CB -0.773 17.953 19.000 -0.458 0.000 0.814 108 A HN 0.528 nan 8.150 nan 0.000 0.444 109 I N -0.366 120.338 120.570 0.224 0.000 2.252 109 I HA -0.254 3.917 4.170 0.001 0.000 0.245 109 I C 2.904 179.087 176.117 0.110 0.000 1.102 109 I CA 0.980 62.391 61.300 0.186 0.000 1.385 109 I CB -0.237 37.658 38.000 -0.175 0.000 1.064 109 I HN 0.351 nan 8.210 nan 0.000 0.414 110 A N 0.046 122.919 122.820 0.088 0.000 1.972 110 A HA -0.112 4.209 4.320 0.001 0.000 0.219 110 A C 2.342 179.969 177.584 0.071 0.000 1.169 110 A CA 1.549 53.639 52.037 0.087 0.000 0.635 110 A CB -0.604 18.445 19.000 0.083 0.000 0.810 110 A HN 0.269 nan 8.150 nan 0.000 0.446 111 V N -0.938 119.006 119.914 0.051 0.000 2.599 111 V HA 0.007 4.128 4.120 0.001 0.000 0.245 111 V C 2.090 178.214 176.094 0.050 0.000 1.046 111 V CA 1.403 63.722 62.300 0.033 0.000 1.065 111 V CB -0.237 31.579 31.823 -0.011 0.000 0.703 111 V HN 0.527 nan 8.190 nan 0.000 0.464 112 L N -0.810 120.462 121.223 0.083 0.000 2.672 112 L HA 0.581 4.922 4.340 0.001 0.000 0.236 112 L C 1.054 178.057 176.870 0.221 0.000 1.092 112 L CA 0.669 55.595 54.840 0.143 0.000 0.887 112 L CB 0.292 42.432 42.059 0.135 0.000 1.168 112 L HN 0.498 nan 8.230 nan 0.000 0.502 113 G N 1.000 109.926 108.800 0.210 0.000 2.566 113 G HA2 -0.197 3.763 3.960 0.001 0.000 0.599 113 G HA3 -0.197 3.763 3.960 0.001 0.000 0.599 113 G C -0.761 174.210 174.900 0.119 0.000 1.292 113 G CA -0.807 44.383 45.100 0.149 0.000 0.922 113 G HN 0.107 nan 8.290 nan 0.000 0.514 114 R N 1.435 121.929 120.500 -0.010 0.000 2.234 114 R HA 0.513 4.853 4.340 0.001 0.000 0.324 114 R C -1.536 174.571 176.300 -0.322 0.000 1.054 114 R CA -1.173 54.813 56.100 -0.189 0.000 0.912 114 R CB 0.752 31.013 30.300 -0.066 0.000 1.030 114 R HN 0.522 nan 8.270 nan 0.000 0.455 115 P HA 0.123 nan 4.420 nan 0.000 0.276 115 P C -0.516 176.495 177.300 -0.482 0.000 1.261 115 P CA -0.442 62.190 63.100 -0.780 0.000 0.800 115 P CB 1.032 31.686 31.700 -1.744 0.000 1.066 116 K N -0.405 119.793 120.400 -0.338 0.000 2.186 116 K HA 0.264 4.584 4.320 0.001 0.000 0.202 116 K C 0.931 177.393 176.600 -0.230 0.000 1.052 116 K CA 0.813 56.968 56.287 -0.220 0.000 0.965 116 K CB -0.228 32.190 32.500 -0.137 0.000 0.746 116 K HN 0.643 nan 8.250 nan 0.000 0.457 117 A N 0.548 123.202 122.820 -0.276 0.000 2.606 117 A HA 0.712 5.032 4.320 0.001 0.000 0.293 117 A C -1.361 176.070 177.584 -0.254 0.000 1.082 117 A CA -0.709 51.198 52.037 -0.217 0.000 0.685 117 A CB 1.280 20.212 19.000 -0.113 0.000 1.284 117 A HN 0.065 nan 8.150 nan 0.000 0.408 118 I N 0.915 121.370 120.570 -0.191 0.000 2.498 118 I HA 0.359 4.529 4.170 0.001 0.000 0.290 118 I C -0.374 175.768 176.117 0.040 0.000 1.032 118 I CA -0.454 60.773 61.300 -0.122 0.000 1.073 118 I CB 2.362 40.140 38.000 -0.371 0.000 1.251 118 I HN 0.571 nan 8.210 nan 0.000 0.426 119 K N 4.402 124.842 120.400 0.066 0.000 2.185 119 K HA 0.640 4.960 4.320 0.001 0.000 0.269 119 K C -0.326 176.294 176.600 0.032 0.000 0.987 119 K CA -0.512 55.810 56.287 0.059 0.000 0.865 119 K CB 1.924 34.447 32.500 0.038 0.000 1.090 119 K HN 0.745 nan 8.250 nan 0.000 0.450 120 T N -1.296 113.264 114.554 0.011 0.000 2.838 120 T HA 0.333 4.683 4.350 0.001 0.000 0.292 120 T C -0.339 174.353 174.700 -0.015 0.000 1.113 120 T CA -1.043 60.968 62.100 -0.147 0.000 1.008 120 T CB 1.133 69.626 68.868 -0.625 0.000 1.259 120 T HN 0.533 nan 8.240 nan 0.000 0.520 121 D N 0.298 120.730 120.400 0.053 0.000 2.348 121 D HA 0.210 4.851 4.640 0.001 0.000 0.272 121 D C 0.373 176.796 176.300 0.206 0.000 1.237 121 D CA -0.695 53.385 54.000 0.133 0.000 1.042 121 D CB 0.061 40.962 40.800 0.168 0.000 1.117 121 D HN 0.488 nan 8.370 nan 0.000 0.548 122 N N -0.931 117.879 118.700 0.183 0.000 2.380 122 N HA 0.210 4.950 4.740 0.001 0.000 0.255 122 N C 0.023 175.646 175.510 0.188 0.000 1.158 122 N CA -0.152 53.005 53.050 0.178 0.000 0.878 122 N CB 0.544 39.088 38.487 0.094 0.000 1.138 122 N HN 0.512 nan 8.380 nan 0.000 0.509 123 G N 0.300 109.264 108.800 0.273 0.000 2.414 123 G HA2 0.004 3.964 3.960 0.001 0.000 0.236 123 G HA3 0.004 3.964 3.960 0.001 0.000 0.236 123 G C 1.158 176.074 174.900 0.027 0.000 1.293 123 G CA -0.110 45.056 45.100 0.110 0.000 0.869 123 G HN 0.241 nan 8.290 nan 0.000 0.556 124 S N 0.242 115.890 115.700 -0.086 0.000 2.399 124 S HA -0.265 4.205 4.470 0.001 0.000 0.231 124 S C 2.450 176.961 174.600 -0.149 0.000 1.022 124 S CA 1.629 59.778 58.200 -0.086 0.000 0.983 124 S CB -1.058 62.075 63.200 -0.112 0.000 0.803 124 S HN 1.210 nan 8.310 nan 0.000 0.480 125 C N -0.450 118.636 119.300 -0.356 0.000 2.422 125 C HA 0.198 4.658 4.460 0.001 0.000 0.286 125 C C 1.946 176.770 174.990 -0.277 0.000 1.412 125 C CA -0.249 58.498 59.018 -0.452 0.000 1.786 125 C CB -2.114 25.156 27.740 -0.782 0.000 1.835 125 C HN 0.451 nan 8.230 nan 0.000 0.533 126 F N 2.000 121.980 119.950 0.050 0.000 2.678 126 F HA 0.168 4.696 4.527 0.001 0.000 0.291 126 F C 2.405 178.367 175.800 0.270 0.000 1.123 126 F CA 1.180 59.296 58.000 0.193 0.000 1.395 126 F CB -0.655 38.518 39.000 0.288 0.000 1.121 126 F HN 0.375 nan 8.300 nan 0.000 0.592 127 T N -3.122 111.626 114.554 0.323 0.000 3.085 127 T HA 0.179 4.529 4.350 0.001 0.000 0.264 127 T C 0.790 175.585 174.700 0.159 0.000 1.019 127 T CA 0.089 62.344 62.100 0.259 0.000 0.910 127 T CB -0.668 68.312 68.868 0.187 0.000 1.059 127 T HN 0.062 nan 8.240 nan 0.000 0.542 128 S N 0.996 116.765 115.700 0.115 0.000 2.584 128 S HA 0.264 4.734 4.470 0.001 0.000 0.270 128 S C 1.318 175.977 174.600 0.098 0.000 1.346 128 S CA -0.748 57.493 58.200 0.068 0.000 1.018 128 S CB 1.374 64.582 63.200 0.014 0.000 0.899 128 S HN 0.288 nan 8.310 nan 0.000 0.542 129 K N 0.711 121.155 120.400 0.074 0.000 2.057 129 K HA -0.138 4.182 4.320 0.001 0.000 0.207 129 K C 2.352 179.015 176.600 0.106 0.000 1.049 129 K CA 1.598 57.935 56.287 0.084 0.000 0.931 129 K CB -0.733 31.802 32.500 0.059 0.000 0.714 129 K HN 0.694 nan 8.250 nan 0.000 0.440 130 S N -0.107 115.646 115.700 0.089 0.000 2.359 130 S HA -0.152 4.319 4.470 0.001 0.000 0.223 130 S C 1.849 176.556 174.600 0.179 0.000 1.039 130 S CA 2.257 60.523 58.200 0.109 0.000 1.042 130 S CB -0.420 62.811 63.200 0.051 0.000 0.915 130 S HN 0.455 nan 8.310 nan 0.000 0.439 131 T N 1.394 116.047 114.554 0.164 0.000 2.857 131 T HA 0.027 4.377 4.350 0.001 0.000 0.266 131 T C 1.919 176.804 174.700 0.308 0.000 1.048 131 T CA 1.130 63.379 62.100 0.248 0.000 1.139 131 T CB -0.268 68.736 68.868 0.225 0.000 0.874 131 T HN 0.410 nan 8.240 nan 0.000 0.455 132 R N 0.891 121.535 120.500 0.241 0.000 2.091 132 R HA -0.156 4.184 4.340 0.001 0.000 0.238 132 R C 2.416 178.843 176.300 0.211 0.000 1.136 132 R CA 1.734 57.967 56.100 0.222 0.000 0.959 132 R CB -0.106 30.301 30.300 0.178 0.000 0.856 132 R HN 0.228 nan 8.270 nan 0.000 0.437 133 E N -0.533 119.793 120.200 0.209 0.000 2.107 133 E HA -0.188 4.162 4.350 0.001 0.000 0.191 133 E C 1.537 178.292 176.600 0.258 0.000 0.982 133 E CA 1.315 57.827 56.400 0.187 0.000 0.809 133 E CB -0.442 29.350 29.700 0.153 0.000 0.756 133 E HN 0.470 nan 8.360 nan 0.000 0.459 134 W N 0.464 121.854 121.300 0.150 0.000 2.358 134 W HA -0.096 4.564 4.660 0.000 0.000 0.303 134 W C 1.664 178.340 176.519 0.262 0.000 1.208 134 W CA 1.566 59.045 57.345 0.223 0.000 1.274 134 W CB -0.116 29.502 29.460 0.263 0.000 1.138 134 W HN 0.100 nan 8.180 nan 0.000 0.515 135 L N 0.144 121.681 121.223 0.524 0.000 2.093 135 L HA -0.142 4.198 4.340 0.001 0.000 0.208 135 L C 2.689 179.634 176.870 0.124 0.000 1.085 135 L CA 1.190 56.198 54.840 0.281 0.000 0.755 135 L CB -1.223 40.921 42.059 0.142 0.000 0.904 135 L HN 0.067 nan 8.230 nan 0.000 0.435 136 A N 0.315 123.204 122.820 0.115 0.000 1.898 136 A HA -0.243 4.077 4.320 0.001 0.000 0.216 136 A C 2.401 179.981 177.584 -0.007 0.000 1.181 136 A CA 1.713 53.781 52.037 0.050 0.000 0.620 136 A CB -0.557 18.477 19.000 0.058 0.000 0.819 136 A HN 0.368 nan 8.150 nan 0.000 0.442 137 R N -1.738 118.741 120.500 -0.036 0.000 2.105 137 R HA -0.197 4.143 4.340 0.001 0.000 0.239 137 R C 1.646 177.774 176.300 -0.286 0.000 1.135 137 R CA 1.918 57.913 56.100 -0.175 0.000 0.967 137 R CB -0.354 29.805 30.300 -0.235 0.000 0.861 137 R HN 0.664 nan 8.270 nan 0.000 0.442 138 W N -0.280 120.830 121.300 -0.316 0.000 3.003 138 W HA 0.277 4.937 4.660 0.000 0.000 0.257 138 W C 1.035 177.426 176.519 -0.213 0.000 1.308 138 W CA 0.744 57.897 57.345 -0.320 0.000 1.529 138 W CB 0.426 29.606 29.460 -0.466 0.000 1.115 138 W HN 0.404 nan 8.180 nan 0.000 0.659 139 G N 1.327 110.143 108.800 0.027 0.000 2.198 139 G HA2 -0.311 3.650 3.960 0.001 0.000 0.257 139 G HA3 -0.311 3.650 3.960 0.001 0.000 0.257 139 G C -0.240 174.644 174.900 -0.027 0.000 1.042 139 G CA -0.230 44.866 45.100 -0.007 0.000 0.791 139 G HN 0.208 nan 8.290 nan 0.000 0.502 140 I N 0.851 121.398 120.570 -0.039 0.000 2.354 140 I HA 0.606 4.776 4.170 0.001 0.000 0.292 140 I C 0.881 176.941 176.117 -0.095 0.000 0.989 140 I CA -0.678 60.545 61.300 -0.128 0.000 1.188 140 I CB 1.764 39.618 38.000 -0.242 0.000 1.342 140 I HN 0.295 nan 8.210 nan 0.000 0.457 141 A N 6.045 128.808 122.820 -0.095 0.000 2.407 141 A HA 0.250 4.571 4.320 0.001 0.000 0.248 141 A C -0.527 177.056 177.584 -0.001 0.000 1.082 141 A CA -0.002 52.013 52.037 -0.037 0.000 0.785 141 A CB 0.164 19.137 19.000 -0.045 0.000 1.020 141 A HN 0.875 nan 8.150 nan 0.000 0.489 142 H N 0.371 119.395 119.070 -0.077 0.000 2.547 142 H HA 0.577 5.133 4.556 0.001 0.000 0.342 142 H C -0.448 174.856 175.328 -0.040 0.000 1.048 142 H CA 0.063 56.067 56.048 -0.074 0.000 1.204 142 H CB 1.519 31.265 29.762 -0.027 0.000 1.493 142 H HN 0.823 nan 8.280 nan 0.000 0.511 143 T N 2.749 117.260 114.554 -0.071 0.000 2.669 143 T HA 0.575 4.926 4.350 0.001 0.000 0.283 143 T C -0.869 173.730 174.700 -0.170 0.000 1.019 143 T CA -0.226 61.785 62.100 -0.149 0.000 1.039 143 T CB 1.903 70.737 68.868 -0.057 0.000 1.374 143 T HN 0.669 nan 8.240 nan 0.000 0.523 144 T N -0.354 114.136 114.554 -0.106 0.000 2.647 144 T HA 0.673 5.024 4.350 0.001 0.000 0.295 144 T C 0.381 175.064 174.700 -0.029 0.000 1.126 144 T CA -0.334 61.724 62.100 -0.069 0.000 1.040 144 T CB 0.518 69.337 68.868 -0.082 0.000 1.472 144 T HN 0.991 nan 8.240 nan 0.000 0.500 145 G N 0.562 109.355 108.800 -0.011 0.000 2.630 145 G HA2 0.459 4.419 3.960 0.001 0.000 0.236 145 G HA3 0.459 4.419 3.960 0.001 0.000 0.236 145 G C 0.098 174.996 174.900 -0.005 0.000 1.248 145 G CA -0.512 44.588 45.100 -0.000 0.000 0.844 145 G HN 0.854 nan 8.290 nan 0.000 0.588 146 I N 0.007 120.577 120.570 -0.000 0.000 2.499 146 I HA 0.498 4.668 4.170 0.001 0.000 0.296 146 I C -1.740 174.378 176.117 0.001 0.000 0.992 146 I CA -2.258 59.041 61.300 -0.002 0.000 1.297 146 I CB 1.616 39.616 38.000 -0.000 0.000 1.410 146 I HN 0.298 nan 8.210 nan 0.000 0.507 147 P HA 0.222 nan 4.420 nan 0.000 0.302 147 P C 0.447 177.749 177.300 0.003 0.000 1.301 147 P CA 0.149 63.251 63.100 0.002 0.000 0.745 147 P CB 0.206 31.906 31.700 0.000 0.000 1.331 148 G N -0.106 108.696 108.800 0.004 0.000 2.248 148 G HA2 -0.244 3.716 3.960 0.001 0.000 0.263 148 G HA3 -0.244 3.716 3.960 0.001 0.000 0.263 148 G C 0.171 175.074 174.900 0.005 0.000 1.082 148 G CA 0.186 45.288 45.100 0.004 0.000 0.863 148 G HN 0.589 nan 8.290 nan 0.000 0.495 149 N N -1.764 116.940 118.700 0.007 0.000 2.741 149 N HA -0.182 4.558 4.740 0.001 0.000 0.250 149 N C 0.528 176.044 175.510 0.009 0.000 1.115 149 N CA 1.367 54.422 53.050 0.008 0.000 0.724 149 N CB -1.565 36.926 38.487 0.007 0.000 1.090 149 N HN 0.854 nan 8.380 nan 0.000 0.558 150 S N 1.010 116.716 115.700 0.009 0.000 2.429 150 S HA 0.063 4.533 4.470 0.001 0.000 0.292 150 S C 0.543 175.152 174.600 0.014 0.000 1.183 150 S CA -0.314 57.893 58.200 0.010 0.000 1.088 150 S CB 0.588 63.794 63.200 0.009 0.000 1.018 150 S HN 0.048 nan 8.310 nan 0.000 0.511 151 Q N 2.552 122.361 119.800 0.015 0.000 2.678 151 Q HA 0.378 4.718 4.340 0.001 0.000 0.222 151 Q C 0.650 176.663 176.000 0.022 0.000 1.281 151 Q CA 0.100 55.914 55.803 0.018 0.000 0.994 151 Q CB 0.311 29.059 28.738 0.017 0.000 1.452 151 Q HN 1.016 nan 8.270 nan 0.000 0.570 152 G N 2.271 111.086 108.800 0.025 0.000 3.019 152 G HA2 -0.212 3.748 3.960 0.001 0.000 0.686 152 G HA3 -0.212 3.748 3.960 0.001 0.000 0.686 152 G C -0.228 174.689 174.900 0.028 0.000 1.056 152 G CA -0.782 44.337 45.100 0.030 0.000 0.774 152 G HN 0.673 nan 8.290 nan 0.000 0.583 153 Q N 1.534 121.354 119.800 0.032 0.000 2.546 153 Q HA 0.456 4.796 4.340 0.001 0.000 0.237 153 Q C 1.607 177.626 176.000 0.032 0.000 1.333 153 Q CA 0.593 56.414 55.803 0.031 0.000 0.877 153 Q CB 0.338 29.097 28.738 0.035 0.000 1.629 153 Q HN 1.507 nan 8.270 nan 0.000 0.549 154 A N 4.149 126.985 122.820 0.026 0.000 1.883 154 A HA -0.251 4.069 4.320 0.001 0.000 0.217 154 A C 2.040 179.638 177.584 0.023 0.000 1.186 154 A CA 1.686 53.737 52.037 0.024 0.000 0.624 154 A CB -0.391 18.620 19.000 0.019 0.000 0.822 154 A HN 0.803 nan 8.150 nan 0.000 0.444 155 M N -1.256 118.358 119.600 0.023 0.000 2.073 155 M HA -0.186 4.294 4.480 0.001 0.000 0.258 155 M C 2.186 178.498 176.300 0.020 0.000 1.070 155 M CA 2.066 57.377 55.300 0.020 0.000 1.103 155 M CB -0.510 32.103 32.600 0.022 0.000 1.321 155 M HN 0.315 nan 8.290 nan 0.000 0.405 156 V N -0.035 119.894 119.914 0.025 0.000 2.720 156 V HA -0.244 3.876 4.120 0.001 0.000 0.256 156 V C 1.711 177.821 176.094 0.027 0.000 1.082 156 V CA 2.019 64.333 62.300 0.022 0.000 1.101 156 V CB -0.348 31.492 31.823 0.030 0.000 0.693 156 V HN 0.453 nan 8.190 nan 0.000 0.479 157 E N -0.399 119.820 120.200 0.032 0.000 2.152 157 E HA -0.131 4.219 4.350 0.001 0.000 0.192 157 E C 2.419 179.034 176.600 0.026 0.000 0.983 157 E CA 0.859 57.280 56.400 0.035 0.000 0.818 157 E CB -0.202 29.520 29.700 0.037 0.000 0.758 157 E HN 0.457 nan 8.360 nan 0.000 0.467 158 R N 0.233 120.745 120.500 0.020 0.000 2.075 158 R HA -0.063 4.277 4.340 0.001 0.000 0.232 158 R C 2.146 178.453 176.300 0.013 0.000 1.126 158 R CA 1.136 57.245 56.100 0.015 0.000 0.963 158 R CB -0.170 30.137 30.300 0.011 0.000 0.858 158 R HN 0.175 nan 8.270 nan 0.000 0.435 159 A N 1.723 124.549 122.820 0.011 0.000 1.892 159 A HA -0.237 4.084 4.320 0.001 0.000 0.218 159 A C 1.780 179.369 177.584 0.008 0.000 1.188 159 A CA 1.833 53.874 52.037 0.006 0.000 0.631 159 A CB -0.719 18.280 19.000 -0.002 0.000 0.822 159 A HN 0.407 nan 8.150 nan 0.000 0.447 160 N N -0.434 118.274 118.700 0.014 0.000 2.061 160 N HA -0.209 4.531 4.740 0.001 0.000 0.193 160 N C 1.863 177.382 175.510 0.016 0.000 1.030 160 N CA 1.726 54.787 53.050 0.019 0.000 0.856 160 N CB -0.519 37.989 38.487 0.035 0.000 1.023 160 N HN 0.655 nan 8.380 nan 0.000 0.424 161 R N 0.844 121.353 120.500 0.016 0.000 2.066 161 R HA 0.010 4.350 4.340 0.001 0.000 0.232 161 R C 2.243 178.549 176.300 0.011 0.000 1.131 161 R CA 0.850 56.958 56.100 0.013 0.000 0.955 161 R CB -0.309 29.999 30.300 0.013 0.000 0.851 161 R HN 0.182 nan 8.270 nan 0.000 0.432 162 L N 0.838 122.068 121.223 0.012 0.000 2.083 162 L HA -0.201 4.139 4.340 0.001 0.000 0.209 162 L C 2.506 179.384 176.870 0.014 0.000 1.083 162 L CA 0.636 55.484 54.840 0.014 0.000 0.752 162 L CB -0.408 41.660 42.059 0.016 0.000 0.899 162 L HN 0.275 nan 8.230 nan 0.000 0.433 163 L N 0.048 121.278 121.223 0.010 0.000 2.027 163 L HA -0.179 4.161 4.340 0.001 0.000 0.206 163 L C 2.447 179.323 176.870 0.010 0.000 1.074 163 L CA 1.826 56.671 54.840 0.009 0.000 0.745 163 L CB -0.352 41.710 42.059 0.005 0.000 0.898 163 L HN 0.014 nan 8.230 nan 0.000 0.433 164 K N -0.423 119.981 120.400 0.007 0.000 2.148 164 K HA -0.137 4.183 4.320 0.001 0.000 0.204 164 K C 1.781 178.385 176.600 0.007 0.000 1.050 164 K CA 1.379 57.668 56.287 0.003 0.000 0.942 164 K CB -0.168 32.330 32.500 -0.003 0.000 0.724 164 K HN 0.351 nan 8.250 nan 0.000 0.446 165 D N 0.452 120.859 120.400 0.010 0.000 2.097 165 D HA -0.153 4.488 4.640 0.001 0.000 0.197 165 D C 1.784 178.095 176.300 0.019 0.000 0.984 165 D CA 1.119 55.127 54.000 0.013 0.000 0.826 165 D CB -0.016 40.792 40.800 0.014 0.000 0.973 165 D HN -0.029 nan 8.370 nan 0.000 0.460 166 K N 1.042 121.455 120.400 0.022 0.000 2.057 166 K HA -0.053 4.268 4.320 0.001 0.000 0.207 166 K C 2.082 178.702 176.600 0.032 0.000 1.049 166 K CA 0.796 57.100 56.287 0.029 0.000 0.931 166 K CB -0.570 31.947 32.500 0.028 0.000 0.714 166 K HN 0.133 nan 8.250 nan 0.000 0.440 167 I N 0.229 120.815 120.570 0.027 0.000 2.226 167 I HA -0.269 3.902 4.170 0.001 0.000 0.245 167 I C 2.693 178.833 176.117 0.038 0.000 1.100 167 I CA 1.282 62.600 61.300 0.031 0.000 1.374 167 I CB -0.267 37.743 38.000 0.017 0.000 1.057 167 I HN 0.244 nan 8.210 nan 0.000 0.413 168 R N 0.756 121.273 120.500 0.028 0.000 2.080 168 R HA -0.171 4.169 4.340 0.001 0.000 0.236 168 R C 2.321 178.643 176.300 0.036 0.000 1.137 168 R CA 1.865 57.983 56.100 0.031 0.000 0.943 168 R CB -0.308 30.003 30.300 0.019 0.000 0.846 168 R HN 0.147 nan 8.270 nan 0.000 0.431 169 V N 1.636 121.568 119.914 0.030 0.000 2.287 169 V HA -0.285 3.835 4.120 0.001 0.000 0.248 169 V C 2.430 178.543 176.094 0.031 0.000 1.053 169 V CA 1.934 64.250 62.300 0.027 0.000 1.027 169 V CB -0.420 31.419 31.823 0.027 0.000 0.646 169 V HN 0.354 nan 8.190 nan 0.000 0.447 170 L N -0.182 121.066 121.223 0.043 0.000 2.056 170 L HA -0.121 4.220 4.340 0.001 0.000 0.207 170 L C 2.745 179.656 176.870 0.068 0.000 1.078 170 L CA 1.493 56.364 54.840 0.051 0.000 0.749 170 L CB -0.895 41.202 42.059 0.063 0.000 0.901 170 L HN 0.353 nan 8.230 nan 0.000 0.433 171 A N 0.236 123.117 122.820 0.102 0.000 1.858 171 A HA -0.224 4.096 4.320 0.001 0.000 0.216 171 A C 2.172 179.814 177.584 0.097 0.000 1.190 171 A CA 1.757 53.908 52.037 0.190 0.000 0.617 171 A CB -0.500 18.612 19.000 0.186 0.000 0.827 171 A HN 0.451 nan 8.150 nan 0.000 0.443 172 E N -0.754 119.476 120.200 0.050 0.000 2.204 172 E HA -0.082 4.268 4.350 0.001 0.000 0.194 172 E C 2.044 178.617 176.600 -0.046 0.000 0.989 172 E CA 0.572 56.975 56.400 0.005 0.000 0.824 172 E CB -0.314 29.394 29.700 0.013 0.000 0.756 172 E HN 0.631 nan 8.360 nan 0.000 0.477 173 G N 1.327 110.105 108.800 -0.036 0.000 2.422 173 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 173 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 173 G C 1.118 175.945 174.900 -0.121 0.000 1.146 173 G CA 0.690 45.757 45.100 -0.055 0.000 0.769 173 G HN 0.110 nan 8.290 nan 0.000 0.547 174 D N -0.022 120.266 120.400 -0.186 0.000 2.349 174 D HA 0.206 4.846 4.640 0.001 0.000 0.224 174 D C 1.925 177.807 176.300 -0.696 0.000 1.029 174 D CA 0.876 54.637 54.000 -0.398 0.000 0.879 174 D CB 0.045 40.605 40.800 -0.399 0.000 0.906 174 D HN 0.385 nan 8.370 nan 0.000 0.528 175 G N 0.395 108.924 108.800 -0.452 0.000 2.141 175 G HA2 -0.249 3.712 3.960 0.001 0.000 0.231 175 G HA3 -0.249 3.712 3.960 0.001 0.000 0.231 175 G C -0.131 174.595 174.900 -0.290 0.000 0.984 175 G CA -0.523 44.358 45.100 -0.365 0.000 0.660 175 G HN 0.179 nan 8.290 nan 0.000 0.525 176 F N 0.987 120.934 119.950 -0.005 0.000 2.313 176 F HA 0.611 5.139 4.527 0.001 0.000 0.369 176 F C 1.412 177.207 175.800 -0.008 0.000 1.109 176 F CA -1.446 56.549 58.000 -0.007 0.000 1.132 176 F CB 1.156 40.151 39.000 -0.008 0.000 1.291 176 F HN -0.075 nan 8.300 nan 0.000 0.496 177 M N 0.933 120.622 119.600 0.149 0.000 2.514 177 M HA 0.076 4.556 4.480 0.001 0.000 0.258 177 M C 1.118 177.457 176.300 0.066 0.000 1.119 177 M CA 0.824 56.170 55.300 0.078 0.000 1.111 177 M CB -0.367 32.259 32.600 0.044 0.000 1.390 177 M HN 0.326 nan 8.290 nan 0.000 0.475 178 K N 0.034 120.479 120.400 0.075 0.000 4.055 178 K HA 0.362 4.683 4.320 0.001 0.000 0.274 178 K C 0.367 176.974 176.600 0.012 0.000 0.996 178 K CA -0.575 55.731 56.287 0.033 0.000 1.764 178 K CB -0.132 32.380 32.500 0.020 0.000 3.206 178 K HN -0.005 nan 8.250 nan 0.000 0.889 179 R N 1.377 121.863 120.500 -0.023 0.000 2.491 179 R HA 0.201 4.541 4.340 0.001 0.000 0.283 179 R C -0.141 176.073 176.300 -0.144 0.000 1.072 179 R CA -0.053 56.005 56.100 -0.070 0.000 1.048 179 R CB 0.032 30.287 30.300 -0.076 0.000 0.983 179 R HN 0.294 nan 8.270 nan 0.000 0.450 180 I N 7.194 127.645 120.570 -0.199 0.000 2.471 180 I HA 0.137 4.307 4.170 0.001 0.000 0.286 180 I C -1.813 174.043 176.117 -0.435 0.000 1.079 180 I CA -2.081 58.955 61.300 -0.440 0.000 1.398 180 I CB 1.109 38.939 38.000 -0.283 0.000 1.403 180 I HN 0.447 nan 8.210 nan 0.000 0.530 181 P HA -0.035 nan 4.420 nan 0.000 0.263 181 P C 0.655 177.810 177.300 -0.243 0.000 1.175 181 P CA 0.237 63.124 63.100 -0.355 0.000 0.761 181 P CB 0.369 31.853 31.700 -0.359 0.000 0.794 182 T N 0.746 115.211 114.554 -0.149 0.000 2.759 182 T HA -0.161 4.189 4.350 0.001 0.000 0.269 182 T C 1.660 176.309 174.700 -0.086 0.000 1.042 182 T CA 2.148 64.186 62.100 -0.104 0.000 1.140 182 T CB -0.617 68.209 68.868 -0.071 0.000 0.864 182 T HN 0.590 nan 8.240 nan 0.000 0.455 183 S N 0.649 116.302 115.700 -0.078 0.000 2.515 183 S HA 0.079 4.549 4.470 0.001 0.000 0.231 183 S C 1.682 176.253 174.600 -0.047 0.000 0.987 183 S CA 0.478 58.648 58.200 -0.051 0.000 0.936 183 S CB -0.119 63.060 63.200 -0.034 0.000 0.766 183 S HN 0.279 nan 8.310 nan 0.000 0.528 184 K N 1.053 121.405 120.400 -0.080 0.000 2.361 184 K HA 0.296 4.617 4.320 0.001 0.000 0.194 184 K C 2.206 178.776 176.600 -0.050 0.000 1.032 184 K CA 0.258 56.514 56.287 -0.052 0.000 1.048 184 K CB -0.083 32.362 32.500 -0.092 0.000 0.842 184 K HN 0.426 nan 8.250 nan 0.000 0.526 185 Q N -0.448 119.305 119.800 -0.077 0.000 2.050 185 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 185 Q C 2.088 178.069 176.000 -0.031 0.000 0.980 185 Q CA 1.654 57.420 55.803 -0.062 0.000 0.840 185 Q CB -0.275 28.420 28.738 -0.073 0.000 0.898 185 Q HN 0.463 nan 8.270 nan 0.000 0.424 186 G N 0.964 109.747 108.800 -0.029 0.000 2.440 186 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 186 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 186 G C 1.131 176.027 174.900 -0.007 0.000 1.154 186 G CA 0.766 45.854 45.100 -0.019 0.000 0.767 186 G HN 0.311 nan 8.290 nan 0.000 0.552 187 E N -0.369 119.830 120.200 -0.002 0.000 2.152 187 E HA 0.033 4.383 4.350 0.001 0.000 0.192 187 E C 2.446 179.057 176.600 0.019 0.000 0.983 187 E CA 0.221 56.624 56.400 0.005 0.000 0.818 187 E CB -0.068 29.636 29.700 0.007 0.000 0.758 187 E HN 0.400 nan 8.360 nan 0.000 0.467 188 L N 0.793 122.033 121.223 0.027 0.000 2.093 188 L HA -0.151 4.189 4.340 0.001 0.000 0.208 188 L C 2.348 179.240 176.870 0.036 0.000 1.085 188 L CA 0.511 55.378 54.840 0.045 0.000 0.755 188 L CB -0.017 42.078 42.059 0.059 0.000 0.904 188 L HN 0.146 nan 8.230 nan 0.000 0.435 189 L N -0.225 121.010 121.223 0.019 0.000 2.046 189 L HA -0.121 4.219 4.340 0.001 0.000 0.208 189 L C 2.548 179.435 176.870 0.029 0.000 1.077 189 L CA 2.038 56.889 54.840 0.017 0.000 0.747 189 L CB -0.786 41.274 42.059 0.001 0.000 0.896 189 L HN 0.226 nan 8.230 nan 0.000 0.432 190 A N -0.749 122.087 122.820 0.028 0.000 1.933 190 A HA -0.260 4.060 4.320 0.001 0.000 0.218 190 A C 2.459 180.090 177.584 0.077 0.000 1.175 190 A CA 1.944 54.005 52.037 0.040 0.000 0.628 190 A CB -0.602 18.409 19.000 0.018 0.000 0.814 190 A HN 0.493 nan 8.150 nan 0.000 0.444 191 K N -0.375 120.066 120.400 0.070 0.000 2.057 191 K HA -0.059 4.261 4.320 0.001 0.000 0.206 191 K C 2.154 178.842 176.600 0.147 0.000 1.050 191 K CA 1.098 57.455 56.287 0.117 0.000 0.935 191 K CB -0.298 32.248 32.500 0.077 0.000 0.715 191 K HN 0.374 nan 8.250 nan 0.000 0.439 192 A N 1.349 124.220 122.820 0.084 0.000 1.902 192 A HA -0.194 4.127 4.320 0.001 0.000 0.217 192 A C 2.117 179.720 177.584 0.031 0.000 1.181 192 A CA 1.659 53.728 52.037 0.054 0.000 0.623 192 A CB -0.487 18.534 19.000 0.036 0.000 0.818 192 A HN 0.492 nan 8.150 nan 0.000 0.443 193 M N -1.826 117.800 119.600 0.044 0.000 2.086 193 M HA -0.153 4.327 4.480 0.001 0.000 0.261 193 M C 2.155 178.459 176.300 0.007 0.000 1.067 193 M CA 2.261 57.571 55.300 0.017 0.000 1.116 193 M CB -0.341 32.279 32.600 0.034 0.000 1.348 193 M HN 0.557 nan 8.290 nan 0.000 0.407 194 Y N 0.904 121.196 120.300 -0.014 0.000 2.128 194 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 194 Y C 2.143 177.978 175.900 -0.109 0.000 1.154 194 Y CA 2.023 60.143 58.100 0.033 0.000 1.149 194 Y CB -0.807 37.671 38.460 0.029 0.000 0.976 194 Y HN 0.310 nan 8.280 nan 0.000 0.505 195 A N 0.449 123.094 122.820 -0.292 0.000 1.933 195 A HA -0.129 4.191 4.320 0.001 0.000 0.218 195 A C 2.305 179.647 177.584 -0.403 0.000 1.175 195 A CA 1.763 53.562 52.037 -0.396 0.000 0.628 195 A CB -1.117 17.839 19.000 -0.073 0.000 0.814 195 A HN 0.571 nan 8.150 nan 0.000 0.444 196 L N -0.557 120.533 121.223 -0.221 0.000 2.291 196 L HA -0.107 4.234 4.340 0.001 0.000 0.214 196 L C 1.964 178.734 176.870 -0.166 0.000 1.120 196 L CA 0.762 55.547 54.840 -0.091 0.000 0.799 196 L CB -0.338 41.694 42.059 -0.044 0.000 0.925 196 L HN 0.414 nan 8.230 nan 0.000 0.446 197 N N -2.340 116.073 118.700 -0.478 0.000 2.508 197 N HA 0.063 4.803 4.740 0.001 0.000 0.186 197 N C 0.535 175.463 175.510 -0.970 0.000 1.034 197 N CA 0.573 53.265 53.050 -0.597 0.000 0.885 197 N CB 0.396 38.448 38.487 -0.725 0.000 1.135 197 N HN 0.233 nan 8.380 nan 0.000 0.435 198 H N -0.758 117.677 119.070 -1.058 0.000 2.567 198 H HA 0.449 5.005 4.556 0.001 0.000 0.345 198 H C -0.533 173.806 175.328 -1.648 0.000 1.169 198 H CA -0.187 55.263 56.048 -0.997 0.000 1.227 198 H CB 1.282 30.677 29.762 -0.611 0.000 1.607 198 H HN -0.091 nan 8.280 nan 0.000 0.534 199 F N 0.000 119.925 119.950 -0.042 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 199 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574