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 1vsd_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SXFTSKSTRE 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 0.000 174.903 174.900 0.005 0.000 0.946 54 G CA 0.000 45.103 45.100 0.006 0.000 0.502 55 L N 2.186 123.413 121.223 0.006 0.000 2.693 55 L HA 0.386 4.726 4.340 0.001 0.000 0.235 55 L C 1.622 178.496 176.870 0.007 0.000 1.127 55 L CA 0.115 54.958 54.840 0.005 0.000 0.914 55 L CB 0.534 42.596 42.059 0.005 0.000 1.193 55 L HN 0.330 nan 8.230 nan 0.000 0.502 56 G N 1.423 110.229 108.800 0.009 0.000 2.690 56 G HA2 0.221 4.182 3.960 0.001 0.000 0.239 56 G HA3 0.221 4.182 3.960 0.001 0.000 0.239 56 G C -2.027 172.881 174.900 0.013 0.000 1.233 56 G CA -0.558 44.550 45.100 0.013 0.000 0.847 56 G HN -0.004 nan 8.290 nan 0.000 0.588 57 P HA 0.099 nan 4.420 nan 0.000 0.268 57 P C 0.080 177.391 177.300 0.019 0.000 1.208 57 P CA -0.127 62.985 63.100 0.020 0.000 0.777 57 P CB 0.682 32.398 31.700 0.027 0.000 0.875 58 L N 1.796 123.028 121.223 0.015 0.000 2.439 58 L HA 0.106 4.447 4.340 0.001 0.000 0.269 58 L C 1.103 177.982 176.870 0.014 0.000 1.179 58 L CA -0.168 54.675 54.840 0.005 0.000 0.828 58 L CB -0.155 41.903 42.059 -0.002 0.000 1.106 58 L HN 0.346 nan 8.230 nan 0.000 0.467 59 Q N 3.460 123.255 119.800 -0.008 0.000 2.664 59 Q HA 0.402 4.743 4.340 0.001 0.000 0.223 59 Q C -0.934 175.027 176.000 -0.064 0.000 1.298 59 Q CA 0.361 56.159 55.803 -0.009 0.000 0.965 59 Q CB 0.138 28.843 28.738 -0.055 0.000 1.510 59 Q HN 0.395 nan 8.270 nan 0.000 0.567 60 I N 1.425 122.011 120.570 0.026 0.000 2.465 60 I HA 0.438 4.608 4.170 0.001 0.000 0.291 60 I C -0.674 175.577 176.117 0.224 0.000 1.014 60 I CA -0.940 60.371 61.300 0.019 0.000 1.093 60 I CB 1.257 39.272 38.000 0.026 0.000 1.267 60 I HN 0.341 nan 8.210 nan 0.000 0.431 61 W N 3.817 125.101 121.300 -0.027 0.000 2.576 61 W HA 0.556 5.216 4.660 0.000 0.000 0.360 61 W C -0.355 176.170 176.519 0.010 0.000 1.109 61 W CA -0.911 56.432 57.345 -0.003 0.000 1.237 61 W CB 0.794 30.253 29.460 -0.002 0.000 1.369 61 W HN 0.329 nan 8.180 nan 0.000 0.609 62 Q N 0.599 120.551 119.800 0.253 0.000 2.353 62 Q HA 0.611 4.952 4.340 0.001 0.000 0.268 62 Q C -0.741 175.347 176.000 0.147 0.000 1.045 62 Q CA -0.422 55.472 55.803 0.151 0.000 0.811 62 Q CB 2.616 31.406 28.738 0.086 0.000 1.305 62 Q HN 0.195 nan 8.270 nan 0.000 0.447 63 T N 1.313 115.934 114.554 0.112 0.000 2.900 63 T HA 0.541 4.892 4.350 0.001 0.000 0.295 63 T C -1.377 173.299 174.700 -0.041 0.000 1.044 63 T CA -0.600 61.547 62.100 0.078 0.000 0.995 63 T CB 1.671 70.716 68.868 0.296 0.000 1.072 63 T HN 0.533 nan 8.240 nan 0.000 0.473 64 D N -0.003 120.379 120.400 -0.030 0.000 2.599 64 D HA 0.550 5.191 4.640 0.001 0.000 0.252 64 D C -1.692 174.606 176.300 -0.003 0.000 1.232 64 D CA -0.557 53.523 54.000 0.133 0.000 0.819 64 D CB 1.313 42.188 40.800 0.125 0.000 1.401 64 D HN 0.284 nan 8.370 nan 0.000 0.429 65 F N 0.341 120.381 119.950 0.149 0.000 2.450 65 F HA 0.599 5.126 4.527 0.001 0.000 0.332 65 F C 0.648 176.624 175.800 0.292 0.000 1.093 65 F CA -0.338 57.743 58.000 0.135 0.000 1.003 65 F CB 2.388 41.377 39.000 -0.020 0.000 1.151 65 F HN 0.021 nan 8.300 nan 0.000 0.474 66 T N 3.870 118.718 114.554 0.490 0.000 2.933 66 T HA 0.536 4.886 4.350 0.001 0.000 0.305 66 T C -1.772 172.970 174.700 0.070 0.000 1.092 66 T CA -0.561 61.705 62.100 0.276 0.000 1.008 66 T CB 0.971 69.911 68.868 0.120 0.000 1.102 66 T HN 0.439 nan 8.240 nan 0.000 0.469 67 L N 3.941 124.993 121.223 -0.286 0.000 2.292 67 L HA 0.775 5.116 4.340 0.001 0.000 0.284 67 L C -0.426 176.247 176.870 -0.329 0.000 1.065 67 L CA -0.118 54.319 54.840 -0.672 0.000 0.806 67 L CB 1.186 42.657 42.059 -0.980 0.000 1.175 67 L HN 0.696 nan 8.230 nan 0.000 0.431 68 E N 6.417 126.449 120.200 -0.281 0.000 2.580 68 E HA 0.444 4.795 4.350 0.001 0.000 0.248 68 E C -2.347 174.160 176.600 -0.155 0.000 1.018 68 E CA -2.175 54.130 56.400 -0.158 0.000 0.775 68 E CB 1.326 30.975 29.700 -0.086 0.000 1.378 68 E HN 0.349 nan 8.360 nan 0.000 0.401 69 P HA -0.097 nan 4.420 nan 0.000 0.221 69 P C 0.696 177.945 177.300 -0.085 0.000 1.145 69 P CA 0.819 63.844 63.100 -0.124 0.000 0.795 69 P CB 0.242 31.878 31.700 -0.107 0.000 0.775 70 R N -1.135 119.325 120.500 -0.067 0.000 2.241 70 R HA 0.052 4.393 4.340 0.001 0.000 0.224 70 R C 1.497 177.760 176.300 -0.061 0.000 1.101 70 R CA 0.862 56.932 56.100 -0.049 0.000 0.995 70 R CB -0.377 29.907 30.300 -0.025 0.000 0.870 70 R HN 0.208 nan 8.270 nan 0.000 0.463 71 M N 0.082 119.642 119.600 -0.066 0.000 2.419 71 M HA 0.226 4.707 4.480 0.001 0.000 0.252 71 M C 0.201 176.463 176.300 -0.062 0.000 1.143 71 M CA -0.223 55.040 55.300 -0.062 0.000 0.985 71 M CB 0.263 32.836 32.600 -0.046 0.000 1.489 71 M HN -0.045 nan 8.290 nan 0.000 0.484 72 A N 2.368 125.146 122.820 -0.070 0.000 2.466 72 A HA 0.263 4.584 4.320 0.001 0.000 0.238 72 A C -1.117 176.437 177.584 -0.049 0.000 1.074 72 A CA -0.703 51.299 52.037 -0.058 0.000 0.774 72 A CB -0.282 18.681 19.000 -0.062 0.000 1.015 72 A HN 0.214 nan 8.150 nan 0.000 0.498 73 P HA -0.023 nan 4.420 nan 0.000 0.236 73 P C 0.230 177.534 177.300 0.007 0.000 1.177 73 P CA 0.737 63.828 63.100 -0.016 0.000 0.773 73 P CB 0.177 31.873 31.700 -0.006 0.000 0.878 74 R N 0.742 121.245 120.500 0.005 0.000 3.956 74 R HA 0.196 4.536 4.340 0.001 0.000 0.237 74 R C 1.167 177.489 176.300 0.036 0.000 1.552 74 R CA -0.017 56.109 56.100 0.042 0.000 1.529 74 R CB -0.224 30.085 30.300 0.016 0.000 1.376 74 R HN 0.155 nan 8.270 nan 0.000 0.733 75 S N -0.950 114.753 115.700 0.004 0.000 2.593 75 S HA 0.033 4.504 4.470 0.001 0.000 0.217 75 S C 0.146 174.666 174.600 -0.133 0.000 0.966 75 S CA -0.519 57.620 58.200 -0.101 0.000 0.914 75 S CB 0.102 63.186 63.200 -0.193 0.000 0.776 75 S HN 0.415 nan 8.310 nan 0.000 0.523 76 W N 2.139 123.485 121.300 0.076 0.000 2.358 76 W HA 0.552 5.213 4.660 0.000 0.000 0.307 76 W C -0.480 176.177 176.519 0.230 0.000 1.203 76 W CA -0.905 56.532 57.345 0.153 0.000 1.279 76 W CB 0.619 30.162 29.460 0.138 0.000 1.264 76 W HN 0.093 nan 8.180 nan 0.000 0.474 77 L N 4.484 125.949 121.223 0.404 0.000 2.282 77 L HA 0.651 4.992 4.340 0.001 0.000 0.288 77 L C 0.440 177.361 176.870 0.085 0.000 1.033 77 L CA -1.026 53.949 54.840 0.225 0.000 0.807 77 L CB 1.002 43.112 42.059 0.086 0.000 1.209 77 L HN 0.411 nan 8.230 nan 0.000 0.423 78 A N 4.149 126.862 122.820 -0.178 0.000 2.274 78 A HA 0.711 5.031 4.320 0.001 0.000 0.309 78 A C -0.490 176.670 177.584 -0.706 0.000 1.226 78 A CA -0.410 51.037 52.037 -0.982 0.000 0.853 78 A CB 0.947 19.027 19.000 -1.533 0.000 1.146 78 A HN 0.443 nan 8.150 nan 0.000 0.518 79 V N 2.481 122.065 119.914 -0.549 0.000 2.588 79 V HA 0.569 4.689 4.120 0.001 0.000 0.304 79 V C -0.006 176.015 176.094 -0.123 0.000 1.042 79 V CA -0.349 61.825 62.300 -0.211 0.000 0.877 79 V CB 2.032 33.794 31.823 -0.101 0.000 0.996 79 V HN 0.917 nan 8.190 nan 0.000 0.425 80 T N 3.978 118.550 114.554 0.030 0.000 2.824 80 T HA 0.608 4.958 4.350 0.001 0.000 0.282 80 T C -0.587 174.041 174.700 -0.120 0.000 0.993 80 T CA -0.357 61.753 62.100 0.017 0.000 0.967 80 T CB 1.738 70.608 68.868 0.004 0.000 0.960 80 T HN 0.353 nan 8.240 nan 0.000 0.441 81 V N 3.412 123.273 119.914 -0.089 0.000 2.417 81 V HA 0.356 4.476 4.120 0.001 0.000 0.291 81 V C -0.149 175.879 176.094 -0.110 0.000 1.024 81 V CA -0.912 61.333 62.300 -0.092 0.000 0.861 81 V CB 1.733 33.545 31.823 -0.018 0.000 0.985 81 V HN 0.834 nan 8.190 nan 0.000 0.436 82 D N 3.408 123.714 120.400 -0.156 0.000 2.339 82 D HA 0.109 4.750 4.640 0.001 0.000 0.241 82 D C 1.442 177.786 176.300 0.073 0.000 1.183 82 D CA 0.201 54.193 54.000 -0.014 0.000 0.859 82 D CB 1.791 42.568 40.800 -0.039 0.000 1.067 82 D HN 0.705 nan 8.370 nan 0.000 0.484 83 T N 1.270 115.904 114.554 0.133 0.000 2.962 83 T HA -0.077 4.273 4.350 0.001 0.000 0.270 83 T C 1.704 176.448 174.700 0.072 0.000 1.088 83 T CA 0.899 63.050 62.100 0.085 0.000 1.127 83 T CB -0.077 68.842 68.868 0.085 0.000 0.883 83 T HN 0.309 nan 8.240 nan 0.000 0.493 84 A N 1.898 124.774 122.820 0.092 0.000 1.930 84 A HA 0.120 4.440 4.320 0.001 0.000 0.215 84 A C 2.589 180.204 177.584 0.052 0.000 1.176 84 A CA 1.553 53.630 52.037 0.068 0.000 0.632 84 A CB -0.557 18.489 19.000 0.078 0.000 0.819 84 A HN 0.727 nan 8.150 nan 0.000 0.445 85 S N -3.523 112.208 115.700 0.052 0.000 2.512 85 S HA 0.273 4.743 4.470 0.001 0.000 0.216 85 S C 0.782 175.391 174.600 0.015 0.000 1.006 85 S CA 0.933 59.152 58.200 0.032 0.000 0.915 85 S CB 0.173 63.392 63.200 0.031 0.000 0.824 85 S HN 0.686 nan 8.310 nan 0.000 0.497 86 S N 0.236 115.943 115.700 0.011 0.000 3.084 86 S HA -0.155 4.316 4.470 0.001 0.000 0.277 86 S C 0.532 175.114 174.600 -0.029 0.000 1.295 86 S CA 0.509 58.709 58.200 -0.001 0.000 1.170 86 S CB -2.112 61.094 63.200 0.009 0.000 1.412 86 S HN 1.345 nan 8.310 nan 0.000 0.669 87 A N 0.436 123.225 122.820 -0.052 0.000 2.445 87 A HA 0.590 4.910 4.320 0.001 0.000 0.242 87 A C 0.206 177.716 177.584 -0.123 0.000 1.075 87 A CA 0.330 52.307 52.037 -0.100 0.000 0.777 87 A CB 0.193 19.130 19.000 -0.105 0.000 1.013 87 A HN 0.530 nan 8.150 nan 0.000 0.493 88 I N 1.628 122.123 120.570 -0.125 0.000 2.474 88 I HA 0.434 4.604 4.170 0.001 0.000 0.294 88 I C -0.792 175.256 176.117 -0.114 0.000 1.005 88 I CA -0.753 60.479 61.300 -0.113 0.000 1.113 88 I CB 2.163 40.119 38.000 -0.072 0.000 1.289 88 I HN 0.305 nan 8.210 nan 0.000 0.436 89 V N 6.469 126.316 119.914 -0.112 0.000 2.540 89 V HA 0.549 4.669 4.120 0.001 0.000 0.302 89 V C -0.377 175.743 176.094 0.042 0.000 1.035 89 V CA -0.622 61.632 62.300 -0.077 0.000 0.873 89 V CB 2.217 33.929 31.823 -0.185 0.000 0.992 89 V HN 0.415 nan 8.190 nan 0.000 0.428 90 V N 3.354 123.299 119.914 0.052 0.000 2.789 90 V HA 0.837 4.957 4.120 0.001 0.000 0.311 90 V C -0.053 176.102 176.094 0.103 0.000 1.073 90 V CA -0.475 61.874 62.300 0.083 0.000 0.921 90 V CB 2.426 34.264 31.823 0.025 0.000 1.009 90 V HN 1.022 nan 8.190 nan 0.000 0.426 91 T N 0.893 115.539 114.554 0.152 0.000 2.896 91 T HA 0.694 5.044 4.350 0.001 0.000 0.297 91 T C -0.966 173.729 174.700 -0.009 0.000 1.108 91 T CA -0.850 61.306 62.100 0.094 0.000 1.004 91 T CB 2.248 71.262 68.868 0.242 0.000 1.159 91 T HN 0.554 nan 8.240 nan 0.000 0.499 92 Q N 0.507 120.170 119.800 -0.227 0.000 2.306 92 Q HA 0.486 4.826 4.340 0.001 0.000 0.265 92 Q C -0.926 174.738 176.000 -0.559 0.000 1.022 92 Q CA -0.918 54.769 55.803 -0.192 0.000 0.853 92 Q CB 1.289 29.958 28.738 -0.114 0.000 1.327 92 Q HN 0.685 nan 8.270 nan 0.000 0.449 93 H N 0.013 119.188 119.070 0.174 0.000 2.961 93 H HA 0.185 4.741 4.556 0.001 0.000 0.371 93 H C 0.337 175.775 175.328 0.184 0.000 1.190 93 H CA -0.359 55.794 56.048 0.174 0.000 1.138 93 H CB 2.094 31.989 29.762 0.221 0.000 1.816 93 H HN 0.924 nan 8.280 nan 0.000 0.551 94 G N 0.941 109.874 108.800 0.220 0.000 2.464 94 G HA2 -0.037 3.924 3.960 0.001 0.000 0.217 94 G HA3 -0.037 3.924 3.960 0.001 0.000 0.217 94 G C 0.535 175.558 174.900 0.205 0.000 1.138 94 G CA 0.353 45.558 45.100 0.174 0.000 0.793 94 G HN 0.224 nan 8.290 nan 0.000 0.539 95 R N -0.711 119.851 120.500 0.104 0.000 2.740 95 R HA 0.371 4.712 4.340 0.001 0.000 0.273 95 R C -1.020 175.019 176.300 -0.435 0.000 0.998 95 R CA -0.739 55.307 56.100 -0.089 0.000 0.900 95 R CB 1.565 31.800 30.300 -0.108 0.000 1.223 95 R HN 0.050 nan 8.270 nan 0.000 0.466 96 V N -0.514 118.870 119.914 -0.884 0.000 2.339 96 V HA 0.560 4.681 4.120 0.001 0.000 0.261 96 V C 0.407 175.988 176.094 -0.856 0.000 1.058 96 V CA -0.455 61.058 62.300 -1.311 0.000 0.897 96 V CB 0.124 30.828 31.823 -1.866 0.000 1.052 96 V HN 0.877 nan 8.190 nan 0.000 0.480 97 T N 0.576 114.715 114.554 -0.691 0.000 2.864 97 T HA 0.454 4.804 4.350 0.001 0.000 0.289 97 T C 0.950 175.360 174.700 -0.483 0.000 1.082 97 T CA 0.032 61.845 62.100 -0.479 0.000 1.009 97 T CB 1.633 70.307 68.868 -0.324 0.000 1.234 97 T HN 0.287 nan 8.240 nan 0.000 0.526 98 S N -0.108 115.380 115.700 -0.355 0.000 2.368 98 S HA -0.095 4.376 4.470 0.001 0.000 0.225 98 S C 2.122 176.512 174.600 -0.349 0.000 1.030 98 S CA 1.158 59.173 58.200 -0.308 0.000 0.999 98 S CB -0.555 62.539 63.200 -0.177 0.000 0.844 98 S HN 0.552 nan 8.310 nan 0.000 0.459 99 V N 1.884 121.591 119.914 -0.344 0.000 2.490 99 V HA -0.179 3.941 4.120 0.001 0.000 0.250 99 V C 2.574 178.305 176.094 -0.605 0.000 1.061 99 V CA 1.550 63.568 62.300 -0.470 0.000 1.064 99 V CB -1.143 30.445 31.823 -0.392 0.000 0.670 99 V HN 0.535 nan 8.190 nan 0.000 0.461 100 A N 0.067 122.616 122.820 -0.451 0.000 1.902 100 A HA -0.122 4.198 4.320 0.001 0.000 0.217 100 A C 2.435 179.755 177.584 -0.441 0.000 1.181 100 A CA 2.030 53.824 52.037 -0.405 0.000 0.623 100 A CB -0.715 18.030 19.000 -0.426 0.000 0.818 100 A HN 0.562 nan 8.150 nan 0.000 0.443 101 A N -0.682 121.886 122.820 -0.419 0.000 1.902 101 A HA -0.207 4.113 4.320 0.001 0.000 0.217 101 A C 2.116 179.273 177.584 -0.712 0.000 1.181 101 A CA 1.696 53.388 52.037 -0.574 0.000 0.623 101 A CB -0.547 18.088 19.000 -0.607 0.000 0.818 101 A HN 0.653 nan 8.150 nan 0.000 0.443 102 Q N -1.346 118.070 119.800 -0.639 0.000 2.119 102 Q HA -0.161 4.179 4.340 0.001 0.000 0.201 102 Q C 2.043 177.807 176.000 -0.394 0.000 0.972 102 Q CA 1.424 56.668 55.803 -0.932 0.000 0.847 102 Q CB -0.248 27.815 28.738 -1.125 0.000 0.903 102 Q HN 0.752 nan 8.270 nan 0.000 0.433 103 H N -0.801 118.144 119.070 -0.209 0.000 2.353 103 H HA -0.129 4.428 4.556 0.001 0.000 0.300 103 H C 1.931 177.295 175.328 0.060 0.000 1.090 103 H CA 1.733 57.793 56.048 0.019 0.000 1.327 103 H CB -0.481 29.350 29.762 0.115 0.000 1.383 103 H HN 0.402 nan 8.280 nan 0.000 0.508 104 H N -0.186 118.899 119.070 0.026 0.000 2.290 104 H HA -0.171 4.386 4.556 0.001 0.000 0.298 104 H C 1.764 177.108 175.328 0.028 0.000 1.087 104 H CA 1.938 57.963 56.048 -0.040 0.000 1.291 104 H CB -0.286 29.267 29.762 -0.349 0.000 1.369 104 H HN 0.231 nan 8.280 nan 0.000 0.492 105 W N 0.623 121.847 121.300 -0.127 0.000 2.425 105 W HA 0.084 4.745 4.660 0.001 0.000 0.277 105 W C 2.705 179.245 176.519 0.034 0.000 1.231 105 W CA 1.134 58.438 57.345 -0.068 0.000 1.248 105 W CB -1.073 28.403 29.460 0.028 0.000 1.117 105 W HN 0.436 nan 8.180 nan 0.000 0.568 106 A N 0.358 123.376 122.820 0.331 0.000 1.883 106 A HA -0.209 4.111 4.320 0.001 0.000 0.217 106 A C 2.051 179.727 177.584 0.154 0.000 1.186 106 A CA 2.650 54.891 52.037 0.340 0.000 0.624 106 A CB -1.157 18.112 19.000 0.447 0.000 0.822 106 A HN 0.196 nan 8.150 nan 0.000 0.444 107 T N 0.246 114.846 114.554 0.077 0.000 2.708 107 T HA -0.034 4.317 4.350 0.001 0.000 0.266 107 T C 2.230 176.898 174.700 -0.054 0.000 1.037 107 T CA 1.688 63.790 62.100 0.002 0.000 1.146 107 T CB -0.483 68.364 68.868 -0.037 0.000 0.865 107 T HN 0.612 nan 8.240 nan 0.000 0.435 108 A N 0.987 123.714 122.820 -0.154 0.000 1.902 108 A HA -0.019 4.301 4.320 0.001 0.000 0.217 108 A C 2.287 179.890 177.584 0.031 0.000 1.181 108 A CA 1.202 53.110 52.037 -0.216 0.000 0.623 108 A CB -0.782 17.945 19.000 -0.455 0.000 0.818 108 A HN 0.530 nan 8.150 nan 0.000 0.443 109 I N -0.336 120.354 120.570 0.199 0.000 2.286 109 I HA -0.276 3.895 4.170 0.001 0.000 0.248 109 I C 2.938 179.112 176.117 0.096 0.000 1.115 109 I CA 0.980 62.385 61.300 0.175 0.000 1.392 109 I CB -0.278 37.609 38.000 -0.188 0.000 1.065 109 I HN 0.368 nan 8.210 nan 0.000 0.418 110 A N 0.123 122.986 122.820 0.072 0.000 1.933 110 A HA -0.133 4.187 4.320 0.001 0.000 0.218 110 A C 2.378 180.000 177.584 0.064 0.000 1.175 110 A CA 1.683 53.767 52.037 0.078 0.000 0.628 110 A CB -0.705 18.339 19.000 0.074 0.000 0.814 110 A HN 0.263 nan 8.150 nan 0.000 0.444 111 V N -0.770 119.167 119.914 0.039 0.000 2.446 111 V HA -0.033 4.088 4.120 0.001 0.000 0.244 111 V C 2.135 178.254 176.094 0.042 0.000 1.039 111 V CA 1.538 63.853 62.300 0.025 0.000 1.045 111 V CB -0.306 31.504 31.823 -0.022 0.000 0.681 111 V HN 0.533 nan 8.190 nan 0.000 0.459 112 L N -0.670 120.594 121.223 0.068 0.000 2.638 112 L HA 0.555 4.895 4.340 0.001 0.000 0.232 112 L C 1.021 178.020 176.870 0.215 0.000 1.099 112 L CA 0.628 55.545 54.840 0.129 0.000 0.883 112 L CB 0.111 42.242 42.059 0.119 0.000 1.136 112 L HN 0.496 nan 8.230 nan 0.000 0.492 113 G N 1.199 110.120 108.800 0.201 0.000 2.661 113 G HA2 -0.209 3.752 3.960 0.001 0.000 0.685 113 G HA3 -0.209 3.752 3.960 0.001 0.000 0.685 113 G C -0.728 174.248 174.900 0.126 0.000 1.298 113 G CA -0.743 44.445 45.100 0.146 0.000 0.855 113 G HN 0.189 nan 8.290 nan 0.000 0.560 114 R N 1.234 121.734 120.500 -0.001 0.000 2.265 114 R HA 0.566 4.906 4.340 0.001 0.000 0.314 114 R C -1.574 174.540 176.300 -0.310 0.000 1.053 114 R CA -1.132 54.858 56.100 -0.183 0.000 0.931 114 R CB 0.815 31.083 30.300 -0.053 0.000 1.024 114 R HN 0.523 nan 8.270 nan 0.000 0.457 115 P HA 0.177 nan 4.420 nan 0.000 0.279 115 P C -0.626 176.402 177.300 -0.452 0.000 1.276 115 P CA -0.494 62.177 63.100 -0.716 0.000 0.801 115 P CB 0.979 31.704 31.700 -1.626 0.000 1.127 116 K N -0.755 119.452 120.400 -0.322 0.000 2.211 116 K HA 0.339 4.659 4.320 0.001 0.000 0.201 116 K C 0.908 177.372 176.600 -0.227 0.000 1.052 116 K CA 0.687 56.848 56.287 -0.211 0.000 0.973 116 K CB -0.248 32.173 32.500 -0.132 0.000 0.766 116 K HN 0.614 nan 8.250 nan 0.000 0.466 117 A N 0.693 123.351 122.820 -0.269 0.000 2.587 117 A HA 0.740 5.060 4.320 0.001 0.000 0.293 117 A C -1.318 176.118 177.584 -0.245 0.000 1.087 117 A CA -0.701 51.211 52.037 -0.208 0.000 0.692 117 A CB 1.334 20.271 19.000 -0.106 0.000 1.291 117 A HN 0.073 nan 8.150 nan 0.000 0.407 118 I N 0.971 121.439 120.570 -0.170 0.000 2.498 118 I HA 0.399 4.569 4.170 0.001 0.000 0.290 118 I C -0.216 175.945 176.117 0.074 0.000 1.032 118 I CA -0.485 60.765 61.300 -0.084 0.000 1.073 118 I CB 2.221 40.048 38.000 -0.290 0.000 1.251 118 I HN 0.680 nan 8.210 nan 0.000 0.426 119 K N 4.937 125.393 120.400 0.093 0.000 2.185 119 K HA 0.670 4.991 4.320 0.001 0.000 0.269 119 K C -0.541 176.095 176.600 0.059 0.000 0.987 119 K CA -0.231 56.104 56.287 0.080 0.000 0.865 119 K CB 1.449 33.980 32.500 0.052 0.000 1.090 119 K HN 0.802 nan 8.250 nan 0.000 0.450 120 T N -0.314 114.266 114.554 0.043 0.000 2.804 120 T HA 0.358 4.709 4.350 0.001 0.000 0.290 120 T C -0.499 174.211 174.700 0.016 0.000 1.099 120 T CA -0.937 61.099 62.100 -0.106 0.000 1.011 120 T CB 1.151 69.715 68.868 -0.507 0.000 1.291 120 T HN 0.613 nan 8.240 nan 0.000 0.523 121 D N -0.163 120.282 120.400 0.075 0.000 2.478 121 D HA 0.253 4.893 4.640 0.001 0.000 0.274 121 D C 0.192 176.629 176.300 0.229 0.000 1.234 121 D CA -0.858 53.233 54.000 0.152 0.000 1.069 121 D CB -0.094 40.815 40.800 0.182 0.000 1.113 121 D HN 0.609 nan 8.370 nan 0.000 0.571 122 N N -1.579 117.231 118.700 0.183 0.000 2.362 122 N HA 0.241 4.982 4.740 0.001 0.000 0.204 122 N C 0.352 175.974 175.510 0.187 0.000 1.166 122 N CA -0.178 52.978 53.050 0.177 0.000 0.831 122 N CB 0.352 38.898 38.487 0.098 0.000 1.008 122 N HN 0.524 nan 8.380 nan 0.000 0.472 123 G N 0.595 109.546 108.800 0.252 0.000 2.368 123 G HA2 0.040 4.001 3.960 0.001 0.000 0.233 123 G HA3 0.040 4.001 3.960 0.001 0.000 0.233 123 G C 0.593 175.509 174.900 0.026 0.000 1.267 123 G CA -0.305 44.849 45.100 0.090 0.000 0.873 123 G HN 0.291 nan 8.290 nan 0.000 0.539 127 T N -1.498 113.251 114.554 0.325 0.000 3.092 127 T HA 0.301 4.651 4.350 0.001 0.000 0.258 127 T C 0.767 175.566 174.700 0.164 0.000 1.031 127 T CA 0.480 62.744 62.100 0.273 0.000 0.925 127 T CB -0.286 68.709 68.868 0.212 0.000 1.036 127 T HN 0.143 nan 8.240 nan 0.000 0.544 128 S N 1.097 116.864 115.700 0.112 0.000 2.589 128 S HA 0.288 4.758 4.470 0.001 0.000 0.265 128 S C 1.425 176.085 174.600 0.100 0.000 1.342 128 S CA -0.799 57.442 58.200 0.068 0.000 1.005 128 S CB 1.279 64.488 63.200 0.015 0.000 0.909 128 S HN 0.174 nan 8.310 nan 0.000 0.555 129 K N 0.819 121.264 120.400 0.076 0.000 2.057 129 K HA -0.124 4.196 4.320 0.001 0.000 0.207 129 K C 2.255 178.918 176.600 0.107 0.000 1.049 129 K CA 1.970 58.308 56.287 0.085 0.000 0.931 129 K CB -1.031 31.505 32.500 0.060 0.000 0.714 129 K HN 0.673 nan 8.250 nan 0.000 0.440 130 S N -0.083 115.672 115.700 0.091 0.000 2.356 130 S HA -0.119 4.351 4.470 0.001 0.000 0.223 130 S C 1.870 176.580 174.600 0.184 0.000 1.032 130 S CA 2.191 60.459 58.200 0.113 0.000 1.005 130 S CB -0.410 62.825 63.200 0.057 0.000 0.867 130 S HN 0.505 nan 8.310 nan 0.000 0.449 131 T N 2.225 116.878 114.554 0.166 0.000 2.821 131 T HA 0.033 4.384 4.350 0.001 0.000 0.267 131 T C 1.988 176.878 174.700 0.317 0.000 1.046 131 T CA 0.912 63.165 62.100 0.254 0.000 1.139 131 T CB -0.206 68.800 68.868 0.229 0.000 0.871 131 T HN 0.386 nan 8.240 nan 0.000 0.454 132 R N 0.793 121.440 120.500 0.245 0.000 2.081 132 R HA -0.102 4.238 4.340 0.001 0.000 0.235 132 R C 2.532 178.960 176.300 0.214 0.000 1.131 132 R CA 1.462 57.699 56.100 0.229 0.000 0.960 132 R CB -0.255 30.159 30.300 0.189 0.000 0.856 132 R HN 0.329 nan 8.270 nan 0.000 0.436 133 E N 0.220 120.542 120.200 0.204 0.000 2.106 133 E HA -0.198 4.152 4.350 0.001 0.000 0.192 133 E C 1.627 178.368 176.600 0.236 0.000 0.984 133 E CA 1.100 57.605 56.400 0.174 0.000 0.806 133 E CB -0.348 29.437 29.700 0.141 0.000 0.750 133 E HN 0.347 nan 8.360 nan 0.000 0.458 134 W N 0.628 122.014 121.300 0.144 0.000 2.335 134 W HA -0.140 4.520 4.660 0.001 0.000 0.311 134 W C 1.781 178.454 176.519 0.256 0.000 1.213 134 W CA 1.903 59.378 57.345 0.217 0.000 1.274 134 W CB -0.242 29.374 29.460 0.261 0.000 1.148 134 W HN 0.119 nan 8.180 nan 0.000 0.498 135 L N 0.096 121.620 121.223 0.501 0.000 2.093 135 L HA -0.175 4.165 4.340 0.001 0.000 0.208 135 L C 2.660 179.595 176.870 0.108 0.000 1.085 135 L CA 1.286 56.281 54.840 0.257 0.000 0.755 135 L CB -1.253 40.883 42.059 0.128 0.000 0.904 135 L HN 0.076 nan 8.230 nan 0.000 0.435 136 A N -0.080 122.799 122.820 0.100 0.000 1.969 136 A HA -0.213 4.107 4.320 0.001 0.000 0.218 136 A C 2.442 180.009 177.584 -0.028 0.000 1.169 136 A CA 1.393 53.450 52.037 0.034 0.000 0.635 136 A CB -0.532 18.493 19.000 0.041 0.000 0.810 136 A HN 0.337 nan 8.150 nan 0.000 0.445 137 R N -1.631 118.825 120.500 -0.073 0.000 2.096 137 R HA -0.189 4.151 4.340 0.001 0.000 0.235 137 R C 1.587 177.685 176.300 -0.337 0.000 1.127 137 R CA 1.765 57.734 56.100 -0.219 0.000 0.968 137 R CB -0.287 29.826 30.300 -0.311 0.000 0.861 137 R HN 0.676 nan 8.270 nan 0.000 0.440 138 W N -0.274 120.826 121.300 -0.333 0.000 2.905 138 W HA 0.242 4.902 4.660 0.000 0.000 0.251 138 W C 1.050 177.439 176.519 -0.216 0.000 1.305 138 W CA 0.830 57.982 57.345 -0.322 0.000 1.465 138 W CB 0.387 29.575 29.460 -0.455 0.000 1.122 138 W HN 0.405 nan 8.180 nan 0.000 0.659 139 G N 1.201 110.008 108.800 0.012 0.000 2.182 139 G HA2 -0.305 3.655 3.960 0.001 0.000 0.248 139 G HA3 -0.305 3.655 3.960 0.001 0.000 0.248 139 G C -0.239 174.643 174.900 -0.030 0.000 1.042 139 G CA -0.275 44.815 45.100 -0.016 0.000 0.775 139 G HN 0.200 nan 8.290 nan 0.000 0.501 140 I N 0.786 121.330 120.570 -0.043 0.000 2.377 140 I HA 0.625 4.795 4.170 0.001 0.000 0.293 140 I C 0.820 176.884 176.117 -0.090 0.000 0.987 140 I CA -0.708 60.516 61.300 -0.127 0.000 1.185 140 I CB 1.844 39.699 38.000 -0.243 0.000 1.341 140 I HN 0.288 nan 8.210 nan 0.000 0.455 141 A N 6.024 128.788 122.820 -0.093 0.000 2.340 141 A HA 0.332 4.652 4.320 0.001 0.000 0.268 141 A C -0.619 176.966 177.584 0.003 0.000 1.100 141 A CA -0.092 51.924 52.037 -0.036 0.000 0.803 141 A CB 0.256 19.228 19.000 -0.046 0.000 1.043 141 A HN 0.875 nan 8.150 nan 0.000 0.488 142 H N 0.635 119.659 119.070 -0.076 0.000 2.589 142 H HA 0.600 5.156 4.556 0.001 0.000 0.351 142 H C -1.191 174.118 175.328 -0.031 0.000 1.074 142 H CA -0.135 55.872 56.048 -0.068 0.000 1.203 142 H CB 1.712 31.454 29.762 -0.033 0.000 1.558 142 H HN 0.712 nan 8.280 nan 0.000 0.522 143 T N 1.985 116.422 114.554 -0.195 0.000 2.900 143 T HA 0.166 4.516 4.350 0.001 0.000 0.295 143 T C 0.686 175.226 174.700 -0.267 0.000 1.044 143 T CA -0.163 61.787 62.100 -0.251 0.000 0.995 143 T CB 1.353 70.164 68.868 -0.095 0.000 1.072 143 T HN 0.759 nan 8.240 nan 0.000 0.473 144 T N 0.265 114.689 114.554 -0.217 0.000 3.092 144 T HA 0.559 4.909 4.350 0.001 0.000 0.258 144 T C 1.289 175.962 174.700 -0.045 0.000 1.031 144 T CA 0.572 62.611 62.100 -0.103 0.000 0.925 144 T CB -0.487 68.338 68.868 -0.073 0.000 1.036 144 T HN 1.521 nan 8.240 nan 0.000 0.544 145 G N 2.117 110.886 108.800 -0.051 0.000 2.601 145 G HA2 -0.167 3.793 3.960 0.001 0.000 0.252 145 G HA3 -0.167 3.793 3.960 0.001 0.000 0.252 145 G C -0.464 174.425 174.900 -0.019 0.000 1.294 145 G CA -0.396 44.688 45.100 -0.025 0.000 0.912 145 G HN 0.549 nan 8.290 nan 0.000 0.574 146 I N 3.800 124.365 120.570 -0.008 0.000 2.598 146 I HA 0.251 4.421 4.170 0.001 0.000 0.284 146 I C -1.147 174.970 176.117 0.000 0.000 1.140 146 I CA -1.341 59.956 61.300 -0.004 0.000 1.420 146 I CB 1.019 39.020 38.000 0.000 0.000 1.387 146 I HN 0.283 nan 8.210 nan 0.000 0.553 147 P HA 0.074 nan 4.420 nan 0.000 0.248 147 P C 0.488 177.794 177.300 0.010 0.000 1.550 147 P CA 0.391 63.494 63.100 0.005 0.000 1.252 147 P CB -0.067 31.634 31.700 0.003 0.000 1.869 148 G N 2.787 111.595 108.800 0.014 0.000 2.247 148 G HA2 -0.193 3.767 3.960 0.001 0.000 0.111 148 G HA3 -0.193 3.767 3.960 0.001 0.000 0.111 148 G C 0.861 175.770 174.900 0.014 0.000 1.045 148 G CA -0.454 44.655 45.100 0.016 0.000 0.715 148 G HN 0.343 nan 8.290 nan 0.000 0.485 149 N N 0.968 119.677 118.700 0.015 0.000 2.364 149 N HA -0.073 4.667 4.740 0.001 0.000 0.183 149 N C 1.978 177.498 175.510 0.017 0.000 1.022 149 N CA 1.981 55.040 53.050 0.014 0.000 0.883 149 N CB -0.066 38.430 38.487 0.014 0.000 0.965 149 N HN 1.088 nan 8.380 nan 0.000 0.438 150 S N -2.255 113.457 115.700 0.020 0.000 2.314 150 S HA -0.303 4.167 4.470 0.001 0.000 0.232 150 S C 0.300 174.914 174.600 0.024 0.000 1.223 150 S CA 2.191 60.404 58.200 0.022 0.000 1.673 150 S CB -0.851 62.360 63.200 0.017 0.000 2.201 150 S HN 0.673 nan 8.310 nan 0.000 0.619 151 Q N -2.717 117.097 119.800 0.023 0.000 2.975 151 Q HA 0.606 4.946 4.340 0.001 0.000 0.352 151 Q C 0.864 176.878 176.000 0.023 0.000 0.817 151 Q CA -0.356 55.461 55.803 0.023 0.000 0.830 151 Q CB 0.783 29.532 28.738 0.019 0.000 1.346 151 Q HN 0.890 nan 8.270 nan 0.000 0.505 152 G N -0.036 108.778 108.800 0.023 0.000 2.284 152 G HA2 -0.221 3.739 3.960 0.001 0.000 0.201 152 G HA3 -0.221 3.739 3.960 0.001 0.000 0.201 152 G C -0.074 174.843 174.900 0.028 0.000 0.998 152 G CA 0.359 45.472 45.100 0.022 0.000 0.651 152 G HN 0.456 nan 8.290 nan 0.000 0.489 153 Q N -0.618 119.201 119.800 0.032 0.000 2.248 153 Q HA 0.750 5.090 4.340 0.001 0.000 0.324 153 Q C 1.289 177.310 176.000 0.036 0.000 0.867 153 Q CA 0.552 56.377 55.803 0.037 0.000 1.101 153 Q CB 0.942 29.706 28.738 0.042 0.000 1.328 153 Q HN 0.760 nan 8.270 nan 0.000 0.408 154 A N 0.979 123.817 122.820 0.029 0.000 2.015 154 A HA -0.076 4.244 4.320 0.001 0.000 0.219 154 A C 2.012 179.611 177.584 0.025 0.000 1.163 154 A CA 1.077 53.129 52.037 0.026 0.000 0.646 154 A CB -0.343 18.670 19.000 0.020 0.000 0.806 154 A HN 0.507 nan 8.150 nan 0.000 0.448 155 M N -1.267 118.349 119.600 0.026 0.000 2.086 155 M HA -0.116 4.364 4.480 0.001 0.000 0.261 155 M C 2.186 178.500 176.300 0.022 0.000 1.067 155 M CA 1.634 56.948 55.300 0.023 0.000 1.116 155 M CB -0.407 32.208 32.600 0.026 0.000 1.348 155 M HN 0.318 nan 8.290 nan 0.000 0.407 156 V N 0.279 120.210 119.914 0.029 0.000 2.548 156 V HA -0.214 3.906 4.120 0.001 0.000 0.249 156 V C 1.789 177.899 176.094 0.028 0.000 1.055 156 V CA 1.912 64.227 62.300 0.025 0.000 1.065 156 V CB -0.335 31.507 31.823 0.031 0.000 0.681 156 V HN 0.461 nan 8.190 nan 0.000 0.462 157 E N -0.276 119.944 120.200 0.034 0.000 2.110 157 E HA -0.256 4.094 4.350 0.001 0.000 0.193 157 E C 2.388 179.004 176.600 0.026 0.000 0.988 157 E CA 1.467 57.888 56.400 0.035 0.000 0.804 157 E CB -0.159 29.563 29.700 0.037 0.000 0.745 157 E HN 0.525 nan 8.360 nan 0.000 0.458 158 R N 0.218 120.730 120.500 0.021 0.000 2.073 158 R HA -0.072 4.268 4.340 0.001 0.000 0.229 158 R C 2.191 178.499 176.300 0.013 0.000 1.120 158 R CA 1.147 57.256 56.100 0.015 0.000 0.967 158 R CB -0.128 30.179 30.300 0.012 0.000 0.862 158 R HN 0.124 nan 8.270 nan 0.000 0.436 159 A N 1.207 124.034 122.820 0.012 0.000 1.933 159 A HA -0.180 4.140 4.320 0.001 0.000 0.218 159 A C 1.719 179.308 177.584 0.008 0.000 1.175 159 A CA 1.599 53.640 52.037 0.007 0.000 0.628 159 A CB -0.572 18.427 19.000 -0.001 0.000 0.814 159 A HN 0.383 nan 8.150 nan 0.000 0.444 160 N N -0.346 118.362 118.700 0.014 0.000 2.104 160 N HA -0.172 4.569 4.740 0.001 0.000 0.190 160 N C 1.862 177.381 175.510 0.014 0.000 1.024 160 N CA 1.550 54.610 53.050 0.017 0.000 0.853 160 N CB -0.465 38.041 38.487 0.033 0.000 1.008 160 N HN 0.626 nan 8.380 nan 0.000 0.424 161 R N 0.796 121.305 120.500 0.015 0.000 2.073 161 R HA 0.054 4.395 4.340 0.001 0.000 0.229 161 R C 2.133 178.440 176.300 0.011 0.000 1.120 161 R CA 0.654 56.761 56.100 0.012 0.000 0.967 161 R CB -0.178 30.129 30.300 0.013 0.000 0.862 161 R HN 0.178 nan 8.270 nan 0.000 0.436 162 L N 0.818 122.048 121.223 0.012 0.000 2.093 162 L HA -0.179 4.162 4.340 0.001 0.000 0.208 162 L C 2.481 179.359 176.870 0.015 0.000 1.085 162 L CA 0.508 55.357 54.840 0.015 0.000 0.755 162 L CB -0.450 41.620 42.059 0.019 0.000 0.904 162 L HN 0.245 nan 8.230 nan 0.000 0.435 163 L N 0.253 121.483 121.223 0.011 0.000 2.017 163 L HA -0.205 4.135 4.340 0.001 0.000 0.208 163 L C 2.489 179.364 176.870 0.010 0.000 1.073 163 L CA 1.873 56.718 54.840 0.009 0.000 0.745 163 L CB -0.422 41.640 42.059 0.004 0.000 0.894 163 L HN 0.060 nan 8.230 nan 0.000 0.432 164 K N -0.706 119.698 120.400 0.006 0.000 2.147 164 K HA -0.203 4.117 4.320 0.001 0.000 0.205 164 K C 1.836 178.440 176.600 0.007 0.000 1.049 164 K CA 1.517 57.806 56.287 0.002 0.000 0.936 164 K CB -0.257 32.240 32.500 -0.005 0.000 0.722 164 K HN 0.425 nan 8.250 nan 0.000 0.446 165 D N 0.836 121.242 120.400 0.010 0.000 2.117 165 D HA -0.168 4.473 4.640 0.001 0.000 0.198 165 D C 1.848 178.159 176.300 0.018 0.000 0.982 165 D CA 1.202 55.209 54.000 0.012 0.000 0.828 165 D CB 0.154 40.961 40.800 0.012 0.000 0.967 165 D HN -0.115 nan 8.370 nan 0.000 0.464 166 K N 0.261 120.673 120.400 0.021 0.000 2.057 166 K HA 0.002 4.322 4.320 0.001 0.000 0.206 166 K C 2.035 178.654 176.600 0.031 0.000 1.050 166 K CA 0.975 57.278 56.287 0.027 0.000 0.935 166 K CB -0.491 32.025 32.500 0.027 0.000 0.715 166 K HN 0.270 nan 8.250 nan 0.000 0.439 167 I N 0.192 120.778 120.570 0.027 0.000 2.226 167 I HA -0.278 3.892 4.170 0.001 0.000 0.245 167 I C 2.643 178.784 176.117 0.039 0.000 1.100 167 I CA 1.272 62.592 61.300 0.033 0.000 1.374 167 I CB -0.253 37.759 38.000 0.020 0.000 1.057 167 I HN 0.227 nan 8.210 nan 0.000 0.413 168 R N 0.981 121.498 120.500 0.029 0.000 2.073 168 R HA -0.170 4.171 4.340 0.001 0.000 0.234 168 R C 2.415 178.735 176.300 0.033 0.000 1.134 168 R CA 2.251 58.369 56.100 0.030 0.000 0.952 168 R CB -0.307 30.004 30.300 0.018 0.000 0.850 168 R HN 0.390 nan 8.270 nan 0.000 0.433 169 V N -0.690 119.241 119.914 0.027 0.000 2.343 169 V HA -0.177 3.943 4.120 0.001 0.000 0.247 169 V C 2.221 178.332 176.094 0.028 0.000 1.051 169 V CA 1.591 63.905 62.300 0.024 0.000 1.036 169 V CB -0.683 31.153 31.823 0.022 0.000 0.654 169 V HN 0.254 nan 8.190 nan 0.000 0.451 170 L N 0.668 121.916 121.223 0.041 0.000 2.056 170 L HA 0.002 4.342 4.340 0.001 0.000 0.207 170 L C 3.073 179.980 176.870 0.062 0.000 1.078 170 L CA 1.572 56.441 54.840 0.049 0.000 0.749 170 L CB -0.976 41.120 42.059 0.062 0.000 0.901 170 L HN 0.428 nan 8.230 nan 0.000 0.433 171 A N 0.194 123.072 122.820 0.097 0.000 1.858 171 A HA -0.223 4.098 4.320 0.001 0.000 0.216 171 A C 2.176 179.802 177.584 0.071 0.000 1.190 171 A CA 1.702 53.846 52.037 0.178 0.000 0.617 171 A CB -0.510 18.605 19.000 0.193 0.000 0.827 171 A HN 0.432 nan 8.150 nan 0.000 0.443 172 E N -0.740 119.481 120.200 0.036 0.000 2.153 172 E HA -0.120 4.230 4.350 0.001 0.000 0.194 172 E C 2.046 178.607 176.600 -0.065 0.000 0.988 172 E CA 0.670 57.062 56.400 -0.013 0.000 0.811 172 E CB -0.356 29.345 29.700 0.002 0.000 0.746 172 E HN 0.633 nan 8.360 nan 0.000 0.466 173 G N 1.293 110.064 108.800 -0.049 0.000 2.432 173 G HA2 -0.227 3.733 3.960 0.001 0.000 0.219 173 G HA3 -0.227 3.733 3.960 0.001 0.000 0.219 173 G C 1.043 175.865 174.900 -0.130 0.000 1.135 173 G CA 0.750 45.811 45.100 -0.064 0.000 0.767 173 G HN 0.125 nan 8.290 nan 0.000 0.550 174 D N 0.015 120.288 120.400 -0.212 0.000 2.328 174 D HA 0.229 4.869 4.640 0.001 0.000 0.221 174 D C 1.869 177.732 176.300 -0.730 0.000 1.072 174 D CA 0.738 54.489 54.000 -0.415 0.000 0.850 174 D CB 0.035 40.579 40.800 -0.427 0.000 0.922 174 D HN 0.363 nan 8.370 nan 0.000 0.516 175 G N 0.705 109.210 108.800 -0.491 0.000 2.141 175 G HA2 -0.267 3.693 3.960 0.001 0.000 0.242 175 G HA3 -0.267 3.693 3.960 0.001 0.000 0.242 175 G C -0.104 174.578 174.900 -0.363 0.000 0.982 175 G CA -0.461 44.398 45.100 -0.402 0.000 0.662 175 G HN 0.205 nan 8.290 nan 0.000 0.527 176 F N 0.721 120.668 119.950 -0.005 0.000 2.313 176 F HA 0.632 5.159 4.527 0.001 0.000 0.369 176 F C 1.338 177.133 175.800 -0.008 0.000 1.109 176 F CA -1.455 56.541 58.000 -0.007 0.000 1.132 176 F CB 1.210 40.206 39.000 -0.007 0.000 1.291 176 F HN -0.084 nan 8.300 nan 0.000 0.496 177 M N 1.295 120.980 119.600 0.142 0.000 2.509 177 M HA 0.117 4.597 4.480 0.001 0.000 0.250 177 M C 0.954 177.292 176.300 0.064 0.000 1.132 177 M CA 0.711 56.056 55.300 0.074 0.000 1.080 177 M CB -0.327 32.297 32.600 0.040 0.000 1.408 177 M HN 0.372 nan 8.290 nan 0.000 0.484 178 K N 0.181 120.626 120.400 0.076 0.000 3.690 178 K HA 0.370 4.691 4.320 0.001 0.000 0.291 178 K C 0.385 177.000 176.600 0.025 0.000 0.984 178 K CA -0.666 55.643 56.287 0.037 0.000 1.581 178 K CB 0.167 32.683 32.500 0.026 0.000 3.336 178 K HN -0.018 nan 8.250 nan 0.000 0.998 179 R N 1.395 121.891 120.500 -0.006 0.000 2.491 179 R HA 0.227 4.567 4.340 0.001 0.000 0.283 179 R C -0.162 176.079 176.300 -0.099 0.000 1.072 179 R CA -0.104 55.968 56.100 -0.045 0.000 1.048 179 R CB 0.089 30.355 30.300 -0.057 0.000 0.983 179 R HN 0.305 nan 8.270 nan 0.000 0.450 180 I N 6.937 127.414 120.570 -0.155 0.000 2.496 180 I HA 0.149 4.319 4.170 0.001 0.000 0.285 180 I C -1.845 174.044 176.117 -0.381 0.000 1.080 180 I CA -2.134 58.944 61.300 -0.370 0.000 1.404 180 I CB 1.182 39.035 38.000 -0.246 0.000 1.403 180 I HN 0.451 nan 8.210 nan 0.000 0.539 181 P HA -0.026 nan 4.420 nan 0.000 0.262 181 P C 0.689 177.843 177.300 -0.244 0.000 1.182 181 P CA 0.265 63.160 63.100 -0.342 0.000 0.761 181 P CB 0.430 31.902 31.700 -0.379 0.000 0.795 182 T N 1.218 115.682 114.554 -0.150 0.000 2.685 182 T HA -0.196 4.154 4.350 0.001 0.000 0.268 182 T C 1.709 176.353 174.700 -0.093 0.000 1.034 182 T CA 2.309 64.346 62.100 -0.105 0.000 1.149 182 T CB -0.666 68.159 68.868 -0.071 0.000 0.860 182 T HN 0.596 nan 8.240 nan 0.000 0.449 183 S N 0.636 116.283 115.700 -0.089 0.000 2.481 183 S HA 0.037 4.508 4.470 0.001 0.000 0.231 183 S C 1.674 176.237 174.600 -0.063 0.000 0.996 183 S CA 0.415 58.578 58.200 -0.062 0.000 0.942 183 S CB -0.083 63.090 63.200 -0.045 0.000 0.768 183 S HN 0.282 nan 8.310 nan 0.000 0.520 184 K N 1.104 121.443 120.400 -0.102 0.000 2.354 184 K HA 0.263 4.584 4.320 0.001 0.000 0.194 184 K C 1.958 178.518 176.600 -0.067 0.000 1.038 184 K CA 0.215 56.456 56.287 -0.076 0.000 1.052 184 K CB -0.233 32.179 32.500 -0.146 0.000 0.861 184 K HN 0.533 nan 8.250 nan 0.000 0.535 185 Q N 0.211 119.956 119.800 -0.091 0.000 2.061 185 Q HA -0.111 4.230 4.340 0.001 0.000 0.204 185 Q C 2.103 178.082 176.000 -0.034 0.000 0.984 185 Q CA 1.778 57.541 55.803 -0.066 0.000 0.846 185 Q CB -0.366 28.328 28.738 -0.072 0.000 0.902 185 Q HN 0.395 nan 8.270 nan 0.000 0.421 186 G N 1.098 109.879 108.800 -0.032 0.000 2.446 186 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 186 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 186 G C 1.127 176.022 174.900 -0.009 0.000 1.168 186 G CA 0.849 45.935 45.100 -0.022 0.000 0.771 186 G HN 0.324 nan 8.290 nan 0.000 0.551 187 E N -0.347 119.850 120.200 -0.005 0.000 2.152 187 E HA 0.028 4.379 4.350 0.001 0.000 0.192 187 E C 2.430 179.042 176.600 0.020 0.000 0.983 187 E CA 0.224 56.626 56.400 0.004 0.000 0.818 187 E CB -0.077 29.626 29.700 0.006 0.000 0.758 187 E HN 0.414 nan 8.360 nan 0.000 0.467 188 L N 0.792 122.032 121.223 0.027 0.000 2.056 188 L HA -0.160 4.181 4.340 0.001 0.000 0.207 188 L C 2.326 179.219 176.870 0.038 0.000 1.078 188 L CA 0.652 55.520 54.840 0.047 0.000 0.749 188 L CB -0.029 42.067 42.059 0.061 0.000 0.901 188 L HN 0.152 nan 8.230 nan 0.000 0.433 189 L N -0.127 121.108 121.223 0.021 0.000 2.056 189 L HA -0.096 4.244 4.340 0.001 0.000 0.207 189 L C 2.550 179.439 176.870 0.031 0.000 1.078 189 L CA 1.988 56.840 54.840 0.020 0.000 0.749 189 L CB -0.815 41.247 42.059 0.004 0.000 0.901 189 L HN 0.245 nan 8.230 nan 0.000 0.433 190 A N -0.826 122.011 122.820 0.029 0.000 1.933 190 A HA -0.254 4.066 4.320 0.001 0.000 0.218 190 A C 2.452 180.085 177.584 0.080 0.000 1.175 190 A CA 1.908 53.970 52.037 0.041 0.000 0.628 190 A CB -0.565 18.446 19.000 0.018 0.000 0.814 190 A HN 0.483 nan 8.150 nan 0.000 0.444 191 K N -0.428 120.018 120.400 0.077 0.000 2.057 191 K HA -0.037 4.283 4.320 0.001 0.000 0.206 191 K C 2.173 178.864 176.600 0.151 0.000 1.050 191 K CA 1.045 57.409 56.287 0.128 0.000 0.935 191 K CB -0.281 32.273 32.500 0.090 0.000 0.715 191 K HN 0.380 nan 8.250 nan 0.000 0.439 192 A N 1.313 124.185 122.820 0.087 0.000 1.902 192 A HA -0.188 4.132 4.320 0.001 0.000 0.217 192 A C 2.103 179.707 177.584 0.034 0.000 1.181 192 A CA 1.624 53.694 52.037 0.055 0.000 0.623 192 A CB -0.479 18.543 19.000 0.037 0.000 0.818 192 A HN 0.480 nan 8.150 nan 0.000 0.443 193 M N -1.742 117.886 119.600 0.046 0.000 2.132 193 M HA -0.141 4.340 4.480 0.001 0.000 0.263 193 M C 2.148 178.461 176.300 0.022 0.000 1.065 193 M CA 2.214 57.527 55.300 0.021 0.000 1.122 193 M CB -0.331 32.288 32.600 0.033 0.000 1.365 193 M HN 0.559 nan 8.290 nan 0.000 0.411 194 Y N 1.016 121.314 120.300 -0.003 0.000 2.128 194 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 194 Y C 2.185 178.036 175.900 -0.082 0.000 1.154 194 Y CA 2.017 60.143 58.100 0.044 0.000 1.149 194 Y CB -0.954 37.520 38.460 0.022 0.000 0.976 194 Y HN 0.298 nan 8.280 nan 0.000 0.505 195 A N 0.484 123.101 122.820 -0.338 0.000 1.978 195 A HA -0.137 4.184 4.320 0.001 0.000 0.220 195 A C 2.241 179.557 177.584 -0.447 0.000 1.170 195 A CA 1.907 53.673 52.037 -0.452 0.000 0.636 195 A CB -1.074 17.864 19.000 -0.103 0.000 0.810 195 A HN 0.588 nan 8.150 nan 0.000 0.448 196 L N -1.010 120.049 121.223 -0.275 0.000 2.446 196 L HA 0.026 4.366 4.340 0.001 0.000 0.219 196 L C 1.792 178.508 176.870 -0.257 0.000 1.116 196 L CA 0.358 55.118 54.840 -0.134 0.000 0.844 196 L CB -0.266 41.766 42.059 -0.045 0.000 0.970 196 L HN 0.341 nan 8.230 nan 0.000 0.457 197 N N -1.940 116.447 118.700 -0.521 0.000 2.482 197 N HA 0.056 4.796 4.740 0.001 0.000 0.179 197 N C 0.372 175.310 175.510 -0.954 0.000 1.039 197 N CA 0.554 53.238 53.050 -0.610 0.000 0.884 197 N CB 0.525 38.571 38.487 -0.737 0.000 1.113 197 N HN 0.211 nan 8.380 nan 0.000 0.440 198 H N -0.211 118.305 119.070 -0.923 0.000 2.511 198 H HA 0.330 4.886 4.556 0.001 0.000 0.328 198 H C -0.561 174.107 175.328 -1.101 0.000 1.044 198 H CA -0.244 55.341 56.048 -0.772 0.000 1.212 198 H CB 0.619 30.128 29.762 -0.423 0.000 1.428 198 H HN -0.068 nan 8.280 nan 0.000 0.483 199 F N 0.000 119.948 119.950 -0.003 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 199 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574