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 1u0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTGGSFFEPF NSYNSGTWEK ADGYSNGGVF NcTWRANNVN FTNDGKLKLG DATA SEQUENCE LTSSAYNKFD cAEYRSTNIY GYGLYEVSMK PAKNTGIVSS FFTYTGPAHG DATA SEQUENCE TQWDQIDIQF LGKDTTKVQF NYYTNGVGGH EKVISLGFDA SKGFHTYAFD DATA SEQUENCE WQPGYIKWYV DGVLKHTATA NIPSTPGKIM MNLWNGTGVD DWLGSYNGAN DATA SEQUENCE PLYAEYDWVK YTSN 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 1 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 2 T N -1.092 113.394 114.554 -0.113 0.000 2.903 2 T HA 0.203 4.552 4.350 -0.000 0.000 0.299 2 T C 0.845 175.427 174.700 -0.196 0.000 1.041 2 T CA 0.483 62.475 62.100 -0.179 0.000 1.138 2 T CB 0.182 68.991 68.868 -0.099 0.000 1.040 2 T HN 0.658 nan 8.240 nan 0.000 0.524 3 G N 1.903 110.438 108.800 -0.441 0.000 2.664 3 G HA2 0.496 4.455 3.960 -0.000 0.000 0.242 3 G HA3 0.496 4.455 3.960 -0.000 0.000 0.242 3 G C 0.504 175.475 174.900 0.118 0.000 1.225 3 G CA -0.490 44.417 45.100 -0.321 0.000 0.849 3 G HN 1.107 nan 8.290 nan 0.000 0.581 4 G N -0.723 108.230 108.800 0.255 0.000 2.531 4 G HA2 0.479 4.439 3.960 -0.000 0.000 0.313 4 G HA3 0.479 4.439 3.960 -0.000 0.000 0.313 4 G C 0.306 175.544 174.900 0.563 0.000 1.238 4 G CA -0.281 45.026 45.100 0.345 0.000 0.994 4 G HN 0.776 nan 8.290 nan 0.000 0.493 5 S N -0.802 115.089 115.700 0.318 0.000 2.559 5 S HA 0.412 4.882 4.470 -0.000 0.000 0.282 5 S C -0.402 174.421 174.600 0.371 0.000 1.336 5 S CA 0.593 58.904 58.200 0.185 0.000 1.037 5 S CB -0.039 63.126 63.200 -0.059 0.000 0.853 5 S HN 0.852 nan 8.310 nan 0.000 0.523 6 F N -0.626 119.421 119.950 0.162 0.000 2.807 6 F HA 0.752 5.279 4.527 -0.000 0.000 0.316 6 F C -1.811 174.121 175.800 0.221 0.000 1.162 6 F CA -1.719 56.383 58.000 0.171 0.000 0.910 6 F CB 1.058 40.161 39.000 0.172 0.000 1.314 6 F HN 0.419 nan 8.300 nan 0.000 0.454 7 F N 1.951 122.046 119.950 0.242 0.000 2.557 7 F HA 0.640 5.167 4.527 -0.000 0.000 0.316 7 F C -1.287 174.694 175.800 0.303 0.000 1.141 7 F CA -0.433 57.626 58.000 0.099 0.000 0.922 7 F CB 1.705 40.677 39.000 -0.046 0.000 1.194 7 F HN 0.715 nan 8.300 nan 0.000 0.443 8 E N 8.427 128.385 120.200 -0.404 0.000 2.145 8 E HA 0.447 4.797 4.350 -0.000 0.000 0.262 8 E C -2.455 173.618 176.600 -0.877 0.000 0.883 8 E CA -2.680 53.522 56.400 -0.331 0.000 0.748 8 E CB 1.701 31.429 29.700 0.047 0.000 1.140 8 E HN 0.301 nan 8.360 nan 0.000 0.417 9 P HA 0.102 nan 4.420 nan 0.000 0.255 9 P C -0.568 176.747 177.300 0.025 0.000 1.248 9 P CA -0.133 62.857 63.100 -0.182 0.000 0.807 9 P CB -0.066 31.724 31.700 0.149 0.000 1.150 10 F N -0.010 120.032 119.950 0.154 0.000 3.039 10 F HA -0.178 4.349 4.527 -0.000 0.000 0.287 10 F C 1.116 177.063 175.800 0.246 0.000 0.956 10 F CA 0.007 58.155 58.000 0.247 0.000 0.971 10 F CB -3.248 35.896 39.000 0.239 0.000 0.943 10 F HN 0.055 nan 8.300 nan 0.000 0.766 11 N N -0.064 118.768 118.700 0.221 0.000 2.376 11 N HA 0.032 4.772 4.740 -0.000 0.000 0.177 11 N C 0.920 176.415 175.510 -0.024 0.000 1.024 11 N CA 1.267 54.395 53.050 0.131 0.000 0.893 11 N CB 0.354 38.891 38.487 0.083 0.000 0.980 11 N HN 0.593 nan 8.380 nan 0.000 0.439 12 S N -1.546 113.963 115.700 -0.317 0.000 2.636 12 S HA 0.185 4.655 4.470 -0.000 0.000 0.268 12 S C -1.370 172.589 174.600 -1.068 0.000 1.159 12 S CA -0.952 56.801 58.200 -0.745 0.000 0.815 12 S CB 1.215 64.260 63.200 -0.258 0.000 1.130 12 S HN 0.070 nan 8.310 nan 0.000 0.471 13 Y N 2.779 122.436 120.300 -1.072 0.000 2.465 13 Y HA 0.470 5.020 4.550 -0.000 0.000 0.331 13 Y C 0.071 175.947 175.900 -0.040 0.000 1.102 13 Y CA -0.649 57.239 58.100 -0.354 0.000 1.358 13 Y CB 0.295 38.758 38.460 0.005 0.000 1.213 13 Y HN 0.823 nan 8.280 nan 0.000 0.525 14 N N 4.004 122.739 118.700 0.057 0.000 2.776 14 N HA 0.030 4.770 4.740 -0.000 0.000 0.245 14 N C 0.240 175.635 175.510 -0.192 0.000 1.121 14 N CA 0.283 53.288 53.050 -0.075 0.000 0.852 14 N CB 0.701 39.286 38.487 0.164 0.000 1.142 14 N HN 0.703 nan 8.380 nan 0.000 0.514 15 S N 0.485 115.817 115.700 -0.614 0.000 2.595 15 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 15 S C 1.635 176.154 174.600 -0.135 0.000 0.974 15 S CA 0.779 58.737 58.200 -0.404 0.000 0.942 15 S CB -0.090 62.854 63.200 -0.426 0.000 0.766 15 S HN 0.456 nan 8.310 nan 0.000 0.536 16 G N 1.570 110.297 108.800 -0.121 0.000 2.453 16 G HA2 0.029 3.989 3.960 -0.000 0.000 0.215 16 G HA3 0.029 3.989 3.960 -0.000 0.000 0.215 16 G C 1.454 176.272 174.900 -0.135 0.000 1.147 16 G CA 0.977 46.017 45.100 -0.101 0.000 0.802 16 G HN 0.697 nan 8.290 nan 0.000 0.535 17 T N -4.375 110.090 114.554 -0.148 0.000 2.969 17 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 17 T C 0.288 174.604 174.700 -0.640 0.000 1.021 17 T CA -0.455 61.409 62.100 -0.394 0.000 1.003 17 T CB 0.266 68.876 68.868 -0.430 0.000 1.040 17 T HN 0.245 nan 8.240 nan 0.000 0.492 18 W N 1.927 123.160 121.300 -0.113 0.000 2.962 18 W HA 0.648 5.308 4.660 -0.000 0.000 0.341 18 W C -0.730 175.755 176.519 -0.057 0.000 1.155 18 W CA -0.916 56.285 57.345 -0.241 0.000 1.165 18 W CB 1.399 30.512 29.460 -0.578 0.000 1.435 18 W HN 0.179 nan 8.180 nan 0.000 0.546 19 E N 0.429 120.711 120.200 0.137 0.000 2.367 19 E HA 0.613 4.963 4.350 -0.000 0.000 0.273 19 E C -1.463 175.268 176.600 0.218 0.000 0.903 19 E CA -1.295 55.246 56.400 0.234 0.000 0.764 19 E CB 2.230 32.000 29.700 0.115 0.000 1.252 19 E HN 0.309 nan 8.360 nan 0.000 0.446 20 K N 1.236 121.779 120.400 0.238 0.000 2.265 20 K HA 0.516 4.836 4.320 -0.000 0.000 0.267 20 K C -0.525 176.117 176.600 0.070 0.000 0.994 20 K CA -0.701 55.679 56.287 0.155 0.000 0.860 20 K CB 1.859 34.379 32.500 0.034 0.000 1.099 20 K HN 0.620 nan 8.250 nan 0.000 0.448 21 A N 2.751 125.550 122.820 -0.036 0.000 2.462 21 A HA 0.159 4.479 4.320 -0.000 0.000 0.243 21 A C -0.420 177.176 177.584 0.021 0.000 1.076 21 A CA 0.354 52.346 52.037 -0.075 0.000 0.773 21 A CB 0.157 18.833 19.000 -0.539 0.000 1.010 21 A HN 0.799 nan 8.150 nan 0.000 0.493 22 D N -0.414 120.055 120.400 0.115 0.000 2.878 22 D HA 0.466 5.106 4.640 -0.000 0.000 0.211 22 D C 0.344 176.760 176.300 0.193 0.000 1.271 22 D CA 0.953 55.028 54.000 0.125 0.000 0.845 22 D CB 0.938 41.807 40.800 0.115 0.000 1.679 22 D HN 1.390 nan 8.370 nan 0.000 0.536 23 G N 1.713 110.590 108.800 0.128 0.000 2.157 23 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 23 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 23 G C -0.226 174.801 174.900 0.211 0.000 0.979 23 G CA 0.943 46.133 45.100 0.150 0.000 0.650 23 G HN 0.965 nan 8.290 nan 0.000 0.529 24 Y N -1.188 119.174 120.300 0.102 0.000 2.625 24 Y HA 0.834 5.384 4.550 -0.000 0.000 0.338 24 Y C -0.325 175.582 175.900 0.011 0.000 1.123 24 Y CA -1.234 56.902 58.100 0.060 0.000 1.046 24 Y CB 0.979 39.480 38.460 0.069 0.000 1.299 24 Y HN 0.572 nan 8.280 nan 0.000 0.464 25 S N 0.787 116.470 115.700 -0.029 0.000 2.501 25 S HA 0.352 4.822 4.470 -0.000 0.000 0.301 25 S C 0.006 174.567 174.600 -0.066 0.000 1.096 25 S CA -0.693 57.334 58.200 -0.289 0.000 1.063 25 S CB 0.794 63.872 63.200 -0.203 0.000 1.042 25 S HN 0.763 nan 8.310 nan 0.000 0.494 26 N N 2.596 121.130 118.700 -0.276 0.000 2.443 26 N HA 0.140 4.880 4.740 -0.000 0.000 0.184 26 N C 1.164 176.597 175.510 -0.128 0.000 1.037 26 N CA 1.118 54.033 53.050 -0.225 0.000 0.896 26 N CB -0.806 37.126 38.487 -0.925 0.000 0.959 26 N HN 0.989 nan 8.380 nan 0.000 0.442 27 G N -1.137 107.619 108.800 -0.073 0.000 2.697 27 G HA2 0.040 4.000 3.960 -0.000 0.000 0.240 27 G HA3 0.040 4.000 3.960 -0.000 0.000 0.240 27 G C 0.676 175.623 174.900 0.080 0.000 1.346 27 G CA -0.078 45.024 45.100 0.003 0.000 0.887 27 G HN 0.827 nan 8.290 nan 0.000 0.569 28 G N -1.964 106.869 108.800 0.055 0.000 2.629 28 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.313 28 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.313 28 G C 1.985 176.925 174.900 0.065 0.000 1.217 28 G CA 2.882 48.020 45.100 0.063 0.000 0.994 28 G HN 2.562 nan 8.290 nan 0.000 0.549 29 V N -2.086 117.858 119.914 0.049 0.000 3.217 29 V HA 0.426 4.546 4.120 -0.000 0.000 0.264 29 V C 1.395 177.438 176.094 -0.086 0.000 1.135 29 V CA 1.635 63.929 62.300 -0.010 0.000 1.142 29 V CB -0.698 31.118 31.823 -0.012 0.000 0.754 29 V HN 0.568 nan 8.190 nan 0.000 0.484 30 F N 2.721 122.568 119.950 -0.173 0.000 2.464 30 F HA 0.423 4.950 4.527 -0.000 0.000 0.353 30 F C 0.967 176.667 175.800 -0.166 0.000 1.191 30 F CA -0.558 57.282 58.000 -0.266 0.000 1.147 30 F CB -0.234 38.441 39.000 -0.542 0.000 1.294 30 F HN 0.057 nan 8.300 nan 0.000 0.583 31 N N 3.690 122.424 118.700 0.057 0.000 3.052 31 N HA 0.220 4.960 4.740 -0.000 0.000 0.302 31 N C -1.223 174.310 175.510 0.037 0.000 1.332 31 N CA -0.127 52.947 53.050 0.041 0.000 1.129 31 N CB -0.109 38.413 38.487 0.060 0.000 1.436 31 N HN 0.547 nan 8.380 nan 0.000 0.536 32 c N -2.418 116.139 118.600 -0.072 0.000 3.307 32 c HA 0.615 5.185 4.570 -0.000 0.000 0.333 32 c C -0.336 173.552 174.090 -0.336 0.000 1.291 32 c CA -1.025 55.233 56.329 -0.118 0.000 1.273 32 c CB 1.005 43.456 42.510 -0.099 0.000 1.580 32 c HN 0.217 nan 8.230 nan 0.000 0.481 33 T N 1.609 116.005 114.554 -0.263 0.000 2.795 33 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 33 T C -0.419 174.108 174.700 -0.289 0.000 0.980 33 T CA 0.164 62.075 62.100 -0.316 0.000 1.012 33 T CB 0.405 69.192 68.868 -0.135 0.000 0.936 33 T HN 0.678 nan 8.240 nan 0.000 0.457 34 W N 3.309 124.469 121.300 -0.233 0.000 2.210 34 W HA 0.345 5.005 4.660 -0.000 0.000 0.330 34 W C 0.824 177.255 176.519 -0.148 0.000 1.334 34 W CA -0.909 56.300 57.345 -0.226 0.000 1.227 34 W CB 0.479 29.679 29.460 -0.434 0.000 1.178 34 W HN 0.116 nan 8.180 nan 0.000 0.560 35 R N 2.352 122.959 120.500 0.179 0.000 2.513 35 R HA 0.362 4.702 4.340 -0.000 0.000 0.301 35 R C 0.654 177.000 176.300 0.076 0.000 0.968 35 R CA -0.622 55.536 56.100 0.097 0.000 0.872 35 R CB 1.391 31.732 30.300 0.067 0.000 1.177 35 R HN 0.666 nan 8.270 nan 0.000 0.444 36 A N 2.414 125.266 122.820 0.052 0.000 1.978 36 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 36 A C 1.683 179.261 177.584 -0.010 0.000 1.170 36 A CA 1.946 53.988 52.037 0.009 0.000 0.636 36 A CB -0.352 18.655 19.000 0.011 0.000 0.810 36 A HN 0.745 nan 8.150 nan 0.000 0.448 37 N N 0.151 118.862 118.700 0.019 0.000 2.519 37 N HA -0.114 4.625 4.740 -0.000 0.000 0.186 37 N C 0.688 176.209 175.510 0.019 0.000 1.062 37 N CA 1.285 54.348 53.050 0.021 0.000 0.910 37 N CB -0.297 38.212 38.487 0.035 0.000 0.958 37 N HN 0.445 nan 8.380 nan 0.000 0.445 38 N N -1.091 117.622 118.700 0.022 0.000 2.280 38 N HA 0.112 4.852 4.740 -0.000 0.000 0.192 38 N C -1.087 174.408 175.510 -0.024 0.000 1.109 38 N CA 0.093 53.164 53.050 0.035 0.000 0.855 38 N CB 0.838 39.371 38.487 0.077 0.000 0.974 38 N HN -0.043 nan 8.380 nan 0.000 0.482 39 V N 1.724 121.574 119.914 -0.106 0.000 2.328 39 V HA 0.401 4.521 4.120 -0.000 0.000 0.278 39 V C -0.337 175.549 176.094 -0.347 0.000 1.021 39 V CA -0.743 61.386 62.300 -0.286 0.000 0.838 39 V CB 0.902 32.532 31.823 -0.323 0.000 0.999 39 V HN 0.144 nan 8.190 nan 0.000 0.447 40 N N 3.209 121.634 118.700 -0.459 0.000 2.509 40 N HA 0.637 5.377 4.740 -0.000 0.000 0.280 40 N C -1.492 173.601 175.510 -0.695 0.000 1.306 40 N CA -0.453 52.388 53.050 -0.348 0.000 0.782 40 N CB 2.651 41.064 38.487 -0.125 0.000 1.493 40 N HN 0.357 nan 8.380 nan 0.000 0.498 41 F N 0.357 120.257 119.950 -0.084 0.000 2.493 41 F HA 0.283 4.810 4.527 -0.000 0.000 0.329 41 F C 1.211 176.996 175.800 -0.025 0.000 1.126 41 F CA -0.724 57.246 58.000 -0.051 0.000 0.937 41 F CB 1.446 40.445 39.000 -0.001 0.000 1.146 41 F HN 0.320 nan 8.300 nan 0.000 0.442 42 T N -1.503 113.101 114.554 0.083 0.000 2.726 42 T HA 0.124 4.474 4.350 -0.000 0.000 0.294 42 T C 1.090 175.843 174.700 0.088 0.000 1.013 42 T CA -0.652 61.477 62.100 0.049 0.000 0.996 42 T CB 0.664 69.538 68.868 0.010 0.000 1.016 42 T HN 0.482 nan 8.240 nan 0.000 0.529 43 N N 1.327 120.060 118.700 0.055 0.000 2.309 43 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 43 N C 0.996 176.541 175.510 0.059 0.000 1.018 43 N CA 1.155 54.238 53.050 0.056 0.000 0.876 43 N CB -0.312 38.197 38.487 0.036 0.000 0.972 43 N HN 0.834 nan 8.380 nan 0.000 0.434 44 D N -0.741 119.691 120.400 0.052 0.000 2.460 44 D HA 0.161 4.801 4.640 -0.000 0.000 0.229 44 D C 0.721 177.062 176.300 0.069 0.000 1.170 44 D CA -0.320 53.708 54.000 0.047 0.000 0.827 44 D CB -0.568 40.245 40.800 0.022 0.000 0.973 44 D HN 0.120 nan 8.370 nan 0.000 0.496 45 G N 0.950 109.818 108.800 0.115 0.000 2.256 45 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.272 45 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.272 45 G C -0.289 174.738 174.900 0.212 0.000 1.076 45 G CA -0.239 44.969 45.100 0.179 0.000 0.882 45 G HN 0.321 nan 8.290 nan 0.000 0.497 46 K N -0.313 120.182 120.400 0.158 0.000 2.270 46 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 46 K C 0.006 176.606 176.600 -0.000 0.000 0.936 46 K CA -1.288 55.065 56.287 0.109 0.000 0.809 46 K CB 2.450 34.980 32.500 0.051 0.000 1.131 46 K HN 0.270 nan 8.250 nan 0.000 0.427 47 L N 2.269 123.371 121.223 -0.201 0.000 2.410 47 L HA 0.160 4.500 4.340 -0.000 0.000 0.273 47 L C -0.125 176.518 176.870 -0.378 0.000 1.144 47 L CA 0.719 55.143 54.840 -0.694 0.000 0.863 47 L CB 0.220 41.513 42.059 -1.277 0.000 1.140 47 L HN 0.565 nan 8.230 nan 0.000 0.463 48 K N 6.153 126.293 120.400 -0.433 0.000 2.559 48 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 48 K C -1.564 174.951 176.600 -0.141 0.000 0.958 48 K CA -0.508 55.666 56.287 -0.189 0.000 0.901 48 K CB 0.663 33.044 32.500 -0.198 0.000 1.124 48 K HN 0.683 nan 8.250 nan 0.000 0.437 49 L N 3.081 124.308 121.223 0.007 0.000 2.312 49 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 49 L C 0.629 177.610 176.870 0.185 0.000 1.070 49 L CA -0.803 54.070 54.840 0.055 0.000 0.805 49 L CB 1.569 43.694 42.059 0.111 0.000 1.174 49 L HN 0.736 nan 8.230 nan 0.000 0.434 50 G N 2.850 111.741 108.800 0.151 0.000 2.495 50 G HA2 0.593 4.553 3.960 -0.000 0.000 0.318 50 G HA3 0.593 4.553 3.960 -0.000 0.000 0.318 50 G C -1.718 173.181 174.900 -0.001 0.000 1.257 50 G CA -0.437 44.710 45.100 0.079 0.000 0.962 50 G HN 0.349 nan 8.290 nan 0.000 0.483 51 L N 2.408 123.557 121.223 -0.124 0.000 2.316 51 L HA 0.774 5.113 4.340 -0.000 0.000 0.280 51 L C 0.405 177.248 176.870 -0.046 0.000 1.006 51 L CA -0.361 54.445 54.840 -0.056 0.000 0.836 51 L CB 1.222 43.214 42.059 -0.112 0.000 1.221 51 L HN 0.787 nan 8.230 nan 0.000 0.418 52 T N 0.736 115.323 114.554 0.056 0.000 2.831 52 T HA 0.847 5.197 4.350 -0.000 0.000 0.287 52 T C -0.599 174.188 174.700 0.145 0.000 1.070 52 T CA -0.764 61.382 62.100 0.076 0.000 1.010 52 T CB 1.664 70.554 68.868 0.038 0.000 1.264 52 T HN 0.603 nan 8.240 nan 0.000 0.532 53 S N -0.643 115.104 115.700 0.077 0.000 2.543 53 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 53 S C -0.073 174.504 174.600 -0.039 0.000 1.148 53 S CA -0.060 58.120 58.200 -0.032 0.000 0.914 53 S CB 1.471 64.610 63.200 -0.101 0.000 1.096 53 S HN 1.447 nan 8.310 nan 0.000 0.471 54 S N 2.196 117.853 115.700 -0.071 0.000 2.819 54 S HA 0.717 5.187 4.470 -0.000 0.000 0.249 54 S C 0.079 174.647 174.600 -0.053 0.000 1.030 54 S CA 0.206 58.381 58.200 -0.041 0.000 1.052 54 S CB 0.325 63.513 63.200 -0.021 0.000 1.017 54 S HN 1.346 nan 8.310 nan 0.000 0.576 55 A N 0.676 123.438 122.820 -0.096 0.000 2.609 55 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 55 A C -1.478 176.061 177.584 -0.075 0.000 1.096 55 A CA -0.766 51.233 52.037 -0.064 0.000 0.684 55 A CB 0.267 19.233 19.000 -0.058 0.000 1.282 55 A HN 0.376 nan 8.150 nan 0.000 0.412 56 Y N 2.330 122.543 120.300 -0.145 0.000 2.745 56 Y HA 0.071 4.621 4.550 -0.000 0.000 0.335 56 Y C 0.930 176.723 175.900 -0.177 0.000 1.212 56 Y CA 0.792 58.812 58.100 -0.133 0.000 1.535 56 Y CB -0.349 38.066 38.460 -0.074 0.000 1.220 56 Y HN 0.745 nan 8.280 nan 0.000 0.531 57 N N 2.638 121.088 118.700 -0.417 0.000 2.693 57 N HA -0.302 4.438 4.740 -0.000 0.000 0.249 57 N C -0.604 174.591 175.510 -0.525 0.000 1.119 57 N CA 1.306 54.105 53.050 -0.417 0.000 0.717 57 N CB -0.804 37.400 38.487 -0.473 0.000 1.071 57 N HN 0.664 nan 8.380 nan 0.000 0.555 58 K N 0.120 120.017 120.400 -0.837 0.000 2.376 58 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 58 K C -1.076 174.963 176.600 -0.935 0.000 0.939 58 K CA -0.416 55.498 56.287 -0.621 0.000 0.809 58 K CB 0.738 33.070 32.500 -0.280 0.000 1.121 58 K HN -0.090 nan 8.250 nan 0.000 0.425 59 F N 1.683 121.629 119.950 -0.006 0.000 2.546 59 F HA 0.375 4.902 4.527 -0.000 0.000 0.320 59 F C 0.003 175.771 175.800 -0.053 0.000 1.076 59 F CA -0.826 57.168 58.000 -0.010 0.000 0.928 59 F CB 1.756 40.762 39.000 0.009 0.000 1.189 59 F HN 0.338 nan 8.300 nan 0.000 0.465 60 D N 1.819 122.289 120.400 0.116 0.000 2.278 60 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 60 D C -0.617 175.723 176.300 0.067 0.000 1.052 60 D CA -0.040 53.988 54.000 0.046 0.000 0.834 60 D CB 1.947 42.769 40.800 0.037 0.000 1.194 60 D HN 0.661 nan 8.370 nan 0.000 0.481 61 c N 0.172 118.803 118.600 0.050 0.000 3.205 61 c HA 1.008 5.578 4.570 -0.000 0.000 0.372 61 c C -0.574 173.742 174.090 0.378 0.000 1.892 61 c CA -0.842 55.578 56.329 0.152 0.000 1.516 61 c CB 0.781 43.327 42.510 0.060 0.000 2.371 61 c HN 0.647 nan 8.230 nan 0.000 0.468 62 A N 0.223 123.400 122.820 0.596 0.000 2.488 62 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 62 A C -1.175 176.550 177.584 0.235 0.000 1.044 62 A CA -0.030 52.249 52.037 0.405 0.000 0.693 62 A CB 1.271 20.377 19.000 0.178 0.000 1.272 62 A HN 1.015 nan 8.150 nan 0.000 0.402 63 E N 1.276 121.382 120.200 -0.158 0.000 2.290 63 E HA 0.518 4.868 4.350 -0.000 0.000 0.274 63 E C -2.285 174.230 176.600 -0.141 0.000 0.889 63 E CA -0.464 55.696 56.400 -0.399 0.000 0.760 63 E CB 1.703 30.674 29.700 -1.214 0.000 1.206 63 E HN 0.612 nan 8.360 nan 0.000 0.419 64 Y N 3.481 123.656 120.300 -0.209 0.000 2.341 64 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 64 Y C -1.050 174.878 175.900 0.047 0.000 0.965 64 Y CA -0.764 57.280 58.100 -0.092 0.000 1.108 64 Y CB 1.228 39.564 38.460 -0.206 0.000 1.180 64 Y HN 0.521 nan 8.280 nan 0.000 0.458 65 R N 2.206 122.720 120.500 0.024 0.000 2.686 65 R HA 0.561 4.901 4.340 -0.000 0.000 0.283 65 R C -0.639 175.733 176.300 0.120 0.000 0.978 65 R CA -1.065 55.083 56.100 0.080 0.000 0.897 65 R CB 1.714 32.006 30.300 -0.014 0.000 1.192 65 R HN 0.721 nan 8.270 nan 0.000 0.457 66 S N -0.208 115.482 115.700 -0.016 0.000 2.576 66 S HA 0.014 4.484 4.470 -0.000 0.000 0.276 66 S C 1.137 175.577 174.600 -0.266 0.000 1.339 66 S CA -0.118 57.790 58.200 -0.487 0.000 1.039 66 S CB 1.263 64.191 63.200 -0.453 0.000 0.902 66 S HN 0.763 nan 8.310 nan 0.000 0.516 67 T N 0.554 114.903 114.554 -0.342 0.000 2.978 67 T HA 0.052 4.401 4.350 -0.000 0.000 0.262 67 T C 0.491 175.062 174.700 -0.214 0.000 1.063 67 T CA 0.420 62.392 62.100 -0.214 0.000 1.140 67 T CB -0.869 67.880 68.868 -0.199 0.000 0.886 67 T HN 0.694 nan 8.240 nan 0.000 0.470 68 N N 1.465 119.991 118.700 -0.291 0.000 2.445 68 N HA 0.528 5.268 4.740 -0.000 0.000 0.264 68 N C -0.293 174.982 175.510 -0.392 0.000 1.227 68 N CA -0.779 52.041 53.050 -0.382 0.000 0.963 68 N CB 0.794 38.947 38.487 -0.556 0.000 1.188 68 N HN 0.496 nan 8.380 nan 0.000 0.491 69 I N -1.975 118.309 120.570 -0.477 0.000 2.607 69 I HA 0.555 4.725 4.170 -0.000 0.000 0.305 69 I C -1.289 174.483 176.117 -0.575 0.000 0.995 69 I CA -0.847 60.275 61.300 -0.298 0.000 1.148 69 I CB 1.126 39.061 38.000 -0.108 0.000 1.323 69 I HN 0.409 nan 8.210 nan 0.000 0.461 70 Y N 2.041 122.346 120.300 0.009 0.000 2.524 70 Y HA 0.754 5.304 4.550 -0.000 0.000 0.347 70 Y C 0.571 176.550 175.900 0.132 0.000 1.005 70 Y CA -0.563 57.515 58.100 -0.036 0.000 1.025 70 Y CB 2.269 40.590 38.460 -0.232 0.000 1.275 70 Y HN 0.841 nan 8.280 nan 0.000 0.460 71 G N -0.031 108.879 108.800 0.184 0.000 3.039 71 G HA2 0.310 4.269 3.960 -0.000 0.000 0.159 71 G HA3 0.310 4.269 3.960 -0.000 0.000 0.159 71 G C -1.250 173.570 174.900 -0.132 0.000 1.284 71 G CA -0.892 44.124 45.100 -0.140 0.000 0.996 71 G HN 0.559 nan 8.290 nan 0.000 0.592 72 Y N 0.345 120.332 120.300 -0.520 0.000 2.805 72 Y HA 0.308 4.857 4.550 -0.000 0.000 0.337 72 Y C 1.254 177.230 175.900 0.126 0.000 1.252 72 Y CA 1.412 59.247 58.100 -0.442 0.000 1.515 72 Y CB 0.407 38.577 38.460 -0.484 0.000 1.305 72 Y HN 0.859 nan 8.280 nan 0.000 0.600 73 G N 1.466 110.538 108.800 0.453 0.000 2.359 73 G HA2 0.245 4.205 3.960 -0.000 0.000 0.293 73 G HA3 0.245 4.205 3.960 -0.000 0.000 0.293 73 G C -2.511 172.619 174.900 0.384 0.000 1.300 73 G CA -1.304 43.968 45.100 0.286 0.000 0.888 73 G HN 0.524 nan 8.290 nan 0.000 0.541 74 L N 0.612 121.873 121.223 0.065 0.000 2.264 74 L HA 0.785 5.125 4.340 -0.000 0.000 0.289 74 L C -1.161 175.741 176.870 0.054 0.000 1.044 74 L CA -0.993 53.923 54.840 0.127 0.000 0.807 74 L CB 0.345 42.405 42.059 0.002 0.000 1.192 74 L HN 0.490 nan 8.230 nan 0.000 0.425 75 Y N 3.853 124.199 120.300 0.076 0.000 2.328 75 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 75 Y C -0.027 175.835 175.900 -0.063 0.000 0.966 75 Y CA -0.564 57.546 58.100 0.017 0.000 1.136 75 Y CB 1.353 39.645 38.460 -0.281 0.000 1.170 75 Y HN 0.560 nan 8.280 nan 0.000 0.470 76 E N 2.251 122.535 120.200 0.140 0.000 2.288 76 E HA 0.679 5.029 4.350 -0.000 0.000 0.268 76 E C -1.584 174.956 176.600 -0.100 0.000 0.885 76 E CA -1.144 55.315 56.400 0.099 0.000 0.767 76 E CB 3.363 33.257 29.700 0.323 0.000 1.220 76 E HN 0.318 nan 8.360 nan 0.000 0.427 77 V N 1.435 121.136 119.914 -0.355 0.000 2.777 77 V HA 0.438 4.558 4.120 -0.000 0.000 0.306 77 V C -1.418 174.321 176.094 -0.591 0.000 1.112 77 V CA -0.398 61.557 62.300 -0.575 0.000 0.917 77 V CB 2.169 33.546 31.823 -0.743 0.000 1.018 77 V HN 0.652 nan 8.190 nan 0.000 0.426 78 S N 8.389 123.462 115.700 -1.045 0.000 2.422 78 S HA 0.828 5.298 4.470 -0.000 0.000 0.308 78 S C -0.487 174.055 174.600 -0.096 0.000 1.097 78 S CA -0.529 57.309 58.200 -0.604 0.000 1.099 78 S CB 0.327 62.977 63.200 -0.916 0.000 0.976 78 S HN 0.980 nan 8.310 nan 0.000 0.471 79 M N 2.941 122.625 119.600 0.139 0.000 2.755 79 M HA 0.617 5.097 4.480 -0.000 0.000 0.273 79 M C -1.595 174.558 176.300 -0.245 0.000 1.278 79 M CA -1.048 54.240 55.300 -0.021 0.000 0.819 79 M CB 1.976 34.361 32.600 -0.357 0.000 1.694 79 M HN 0.438 nan 8.290 nan 0.000 0.460 80 K N 2.083 122.104 120.400 -0.631 0.000 2.705 80 K HA 0.517 4.836 4.320 -0.000 0.000 0.238 80 K C -2.969 173.265 176.600 -0.609 0.000 0.996 80 K CA -1.357 54.491 56.287 -0.732 0.000 1.007 80 K CB 1.950 33.719 32.500 -1.219 0.000 1.206 80 K HN 0.455 nan 8.250 nan 0.000 0.488 81 P HA 0.106 nan 4.420 nan 0.000 0.274 81 P C -0.573 176.545 177.300 -0.303 0.000 1.246 81 P CA -0.394 62.411 63.100 -0.491 0.000 0.795 81 P CB 1.027 32.332 31.700 -0.659 0.000 1.006 82 A N 1.605 124.304 122.820 -0.201 0.000 2.351 82 A HA 0.288 4.608 4.320 -0.000 0.000 0.257 82 A C 0.288 177.784 177.584 -0.147 0.000 1.087 82 A CA -0.235 51.715 52.037 -0.145 0.000 0.798 82 A CB -0.094 18.833 19.000 -0.122 0.000 1.033 82 A HN 0.558 nan 8.150 nan 0.000 0.488 83 K N 1.407 121.736 120.400 -0.118 0.000 2.358 83 K HA 0.510 4.829 4.320 -0.000 0.000 0.260 83 K C -1.201 175.342 176.600 -0.097 0.000 0.956 83 K CA -0.307 55.915 56.287 -0.108 0.000 0.834 83 K CB 0.561 33.009 32.500 -0.087 0.000 1.102 83 K HN 0.861 nan 8.250 nan 0.000 0.431 84 N N 1.182 119.816 118.700 -0.109 0.000 3.997 84 N HA -0.025 4.715 4.740 -0.000 0.000 0.209 84 N C -1.737 173.708 175.510 -0.108 0.000 1.108 84 N CA -0.419 52.579 53.050 -0.088 0.000 1.020 84 N CB 1.695 40.152 38.487 -0.050 0.000 1.628 84 N HN 0.436 nan 8.380 nan 0.000 0.588 85 T N 1.177 115.677 114.554 -0.090 0.000 2.946 85 T HA 0.399 4.749 4.350 -0.000 0.000 0.311 85 T C 1.310 175.966 174.700 -0.074 0.000 1.063 85 T CA 1.994 64.030 62.100 -0.105 0.000 1.139 85 T CB -0.282 68.529 68.868 -0.094 0.000 0.994 85 T HN 1.140 nan 8.240 nan 0.000 0.547 86 G N 3.288 111.987 108.800 -0.168 0.000 2.143 86 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 86 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 86 G C 0.153 174.811 174.900 -0.403 0.000 0.991 86 G CA 0.442 45.422 45.100 -0.200 0.000 0.689 86 G HN 1.286 nan 8.290 nan 0.000 0.522 87 I N -3.369 116.911 120.570 -0.484 0.000 3.108 87 I HA 0.922 5.092 4.170 -0.000 0.000 0.312 87 I C -0.482 175.181 176.117 -0.758 0.000 1.095 87 I CA -1.718 59.182 61.300 -0.666 0.000 1.000 87 I CB 2.454 40.142 38.000 -0.519 0.000 1.229 87 I HN -0.048 nan 8.210 nan 0.000 0.454 88 V N 1.903 121.243 119.914 -0.958 0.000 2.760 88 V HA 0.499 4.618 4.120 -0.000 0.000 0.309 88 V C -0.373 175.459 176.094 -0.437 0.000 1.077 88 V CA -0.326 61.499 62.300 -0.792 0.000 0.910 88 V CB 2.073 33.200 31.823 -1.159 0.000 1.008 88 V HN 0.877 nan 8.190 nan 0.000 0.424 89 S N 2.707 118.340 115.700 -0.112 0.000 2.482 89 S HA 0.850 5.320 4.470 -0.000 0.000 0.303 89 S C -0.245 174.569 174.600 0.356 0.000 1.091 89 S CA -0.602 57.676 58.200 0.130 0.000 1.057 89 S CB 1.776 65.007 63.200 0.050 0.000 1.031 89 S HN 1.025 nan 8.310 nan 0.000 0.485 90 S N 1.718 117.741 115.700 0.538 0.000 2.651 90 S HA 0.864 5.334 4.470 -0.000 0.000 0.279 90 S C -1.411 173.712 174.600 0.871 0.000 1.148 90 S CA -0.846 57.752 58.200 0.663 0.000 0.837 90 S CB 1.544 65.123 63.200 0.633 0.000 1.138 90 S HN 0.610 nan 8.310 nan 0.000 0.478 91 F N 1.999 122.388 119.950 0.731 0.000 2.588 91 F HA 0.766 5.293 4.527 -0.000 0.000 0.318 91 F C -1.869 174.419 175.800 0.812 0.000 1.155 91 F CA -0.981 57.430 58.000 0.685 0.000 0.967 91 F CB 1.394 40.765 39.000 0.618 0.000 1.236 91 F HN 0.869 nan 8.300 nan 0.000 0.455 92 F N 1.758 121.569 119.950 -0.232 0.000 2.719 92 F HA 0.713 5.240 4.527 -0.000 0.000 0.309 92 F C -1.353 174.391 175.800 -0.093 0.000 1.138 92 F CA -0.943 57.048 58.000 -0.015 0.000 0.943 92 F CB 0.829 39.940 39.000 0.185 0.000 1.304 92 F HN 0.464 nan 8.300 nan 0.000 0.445 93 T N -0.192 114.414 114.554 0.086 0.000 2.867 93 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 93 T C -1.595 173.232 174.700 0.212 0.000 1.000 93 T CA -0.590 61.506 62.100 -0.007 0.000 1.042 93 T CB 1.815 70.587 68.868 -0.160 0.000 0.973 93 T HN 0.976 nan 8.240 nan 0.000 0.465 94 Y N 0.436 120.758 120.300 0.037 0.000 2.482 94 Y HA 0.565 5.114 4.550 -0.000 0.000 0.334 94 Y C -0.771 175.069 175.900 -0.100 0.000 1.091 94 Y CA -0.486 57.665 58.100 0.085 0.000 1.027 94 Y CB 2.363 40.968 38.460 0.242 0.000 1.306 94 Y HN 1.040 nan 8.280 nan 0.000 0.446 95 T N 3.295 117.271 114.554 -0.964 0.000 2.900 95 T HA 0.857 5.207 4.350 -0.000 0.000 0.303 95 T C -0.790 173.188 174.700 -1.203 0.000 1.142 95 T CA 0.125 61.613 62.100 -1.020 0.000 1.007 95 T CB 1.490 70.138 68.868 -0.368 0.000 1.156 95 T HN 1.268 nan 8.240 nan 0.000 0.490 96 G N 2.457 110.799 108.800 -0.763 0.000 2.490 96 G HA2 0.486 4.446 3.960 -0.000 0.000 0.308 96 G HA3 0.486 4.446 3.960 -0.000 0.000 0.308 96 G C -2.500 172.380 174.900 -0.033 0.000 1.286 96 G CA -0.617 44.289 45.100 -0.323 0.000 0.825 96 G HN 0.441 nan 8.290 nan 0.000 0.479 97 P HA -0.064 nan 4.420 nan 0.000 0.216 97 P C 2.058 179.402 177.300 0.074 0.000 1.153 97 P CA 2.571 65.696 63.100 0.041 0.000 0.858 97 P CB 0.044 31.753 31.700 0.016 0.000 0.789 98 A N -1.222 121.668 122.820 0.117 0.000 2.178 98 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 98 A C 1.725 179.379 177.584 0.116 0.000 1.157 98 A CA 1.251 53.346 52.037 0.097 0.000 0.689 98 A CB -1.459 17.586 19.000 0.076 0.000 0.787 98 A HN 0.380 nan 8.150 nan 0.000 0.465 99 H N -1.847 117.225 119.070 0.002 0.000 2.586 99 H HA 0.280 4.836 4.556 -0.000 0.000 0.273 99 H C 1.378 176.697 175.328 -0.014 0.000 0.997 99 H CA 0.118 56.164 56.048 -0.003 0.000 1.177 99 H CB 0.451 30.217 29.762 0.006 0.000 1.471 99 H HN 0.624 nan 8.280 nan 0.000 0.538 100 G N 2.493 111.357 108.800 0.106 0.000 2.171 100 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.238 100 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.238 100 G C 0.354 175.282 174.900 0.047 0.000 1.039 100 G CA 0.558 45.690 45.100 0.053 0.000 0.759 100 G HN 0.586 nan 8.290 nan 0.000 0.501 101 T N -3.525 111.057 114.554 0.046 0.000 2.778 101 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 101 T C 0.135 174.850 174.700 0.026 0.000 1.144 101 T CA 0.080 62.195 62.100 0.025 0.000 1.010 101 T CB 1.644 70.515 68.868 0.006 0.000 1.325 101 T HN 1.028 nan 8.240 nan 0.000 0.515 102 Q N 0.096 119.920 119.800 0.039 0.000 2.443 102 Q HA 0.203 4.543 4.340 -0.000 0.000 0.232 102 Q C -0.911 175.145 176.000 0.093 0.000 1.026 102 Q CA -0.863 54.986 55.803 0.077 0.000 0.924 102 Q CB 0.481 29.265 28.738 0.077 0.000 1.256 102 Q HN 0.721 nan 8.270 nan 0.000 0.519 103 W N 2.890 124.138 121.300 -0.087 0.000 2.433 103 W HA 0.296 4.956 4.660 -0.000 0.000 0.331 103 W C -1.632 174.823 176.519 -0.107 0.000 1.110 103 W CA -0.831 56.413 57.345 -0.167 0.000 1.450 103 W CB -0.056 29.349 29.460 -0.093 0.000 1.348 103 W HN 0.631 nan 8.180 nan 0.000 0.415 104 D N 4.401 124.865 120.400 0.107 0.000 2.502 104 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 104 D C -0.511 175.785 176.300 -0.006 0.000 1.092 104 D CA -0.125 53.889 54.000 0.024 0.000 0.839 104 D CB 1.740 42.558 40.800 0.031 0.000 1.264 104 D HN 0.453 nan 8.370 nan 0.000 0.511 105 Q N 0.812 120.637 119.800 0.042 0.000 2.482 105 Q HA 0.700 5.040 4.340 -0.000 0.000 0.286 105 Q C -1.654 174.335 176.000 -0.018 0.000 1.007 105 Q CA -0.883 54.976 55.803 0.095 0.000 0.801 105 Q CB 1.796 30.805 28.738 0.453 0.000 1.455 105 Q HN 0.367 nan 8.270 nan 0.000 0.398 106 I N 2.194 122.668 120.570 -0.160 0.000 2.499 106 I HA 0.426 4.595 4.170 -0.000 0.000 0.288 106 I C -1.488 174.581 176.117 -0.081 0.000 1.048 106 I CA -0.713 60.399 61.300 -0.314 0.000 1.062 106 I CB 2.036 39.388 38.000 -1.080 0.000 1.238 106 I HN 0.734 nan 8.210 nan 0.000 0.426 107 D N 7.089 127.606 120.400 0.195 0.000 2.819 107 D HA 0.516 5.156 4.640 -0.000 0.000 0.232 107 D C -0.924 175.690 176.300 0.524 0.000 1.160 107 D CA -0.411 53.822 54.000 0.388 0.000 0.858 107 D CB 2.677 43.654 40.800 0.294 0.000 1.610 107 D HN 0.282 nan 8.370 nan 0.000 0.481 108 I N 0.844 121.789 120.570 0.626 0.000 2.362 108 I HA 0.210 4.379 4.170 -0.000 0.000 0.289 108 I C -0.298 175.976 176.117 0.263 0.000 0.994 108 I CA -0.501 61.118 61.300 0.532 0.000 1.158 108 I CB 1.537 39.966 38.000 0.715 0.000 1.315 108 I HN 0.115 nan 8.210 nan 0.000 0.451 109 Q N 5.806 125.597 119.800 -0.014 0.000 2.337 109 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 109 Q C -1.507 174.285 176.000 -0.347 0.000 1.043 109 Q CA -0.675 55.100 55.803 -0.047 0.000 0.794 109 Q CB 2.950 31.736 28.738 0.080 0.000 1.281 109 Q HN 0.441 nan 8.270 nan 0.000 0.446 110 F N 2.826 122.720 119.950 -0.093 0.000 2.361 110 F HA 0.327 4.854 4.527 -0.000 0.000 0.364 110 F C -0.092 175.551 175.800 -0.262 0.000 1.120 110 F CA -0.700 57.188 58.000 -0.186 0.000 1.102 110 F CB 0.680 39.569 39.000 -0.185 0.000 1.183 110 F HN 0.237 nan 8.300 nan 0.000 0.476 111 L N 3.644 124.753 121.223 -0.190 0.000 2.369 111 L HA 0.254 4.593 4.340 -0.000 0.000 0.279 111 L C 1.538 178.256 176.870 -0.254 0.000 1.108 111 L CA -0.237 54.395 54.840 -0.347 0.000 0.852 111 L CB 0.644 42.442 42.059 -0.435 0.000 1.169 111 L HN 0.891 nan 8.230 nan 0.000 0.452 112 G N 3.235 111.864 108.800 -0.285 0.000 2.479 112 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 112 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 112 G C 1.487 176.277 174.900 -0.184 0.000 1.115 112 G CA 0.710 45.682 45.100 -0.214 0.000 0.757 112 G HN 0.870 nan 8.290 nan 0.000 0.560 113 K N -0.697 119.574 120.400 -0.215 0.000 2.283 113 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 113 K C 0.051 176.567 176.600 -0.140 0.000 1.048 113 K CA 1.221 57.404 56.287 -0.173 0.000 0.948 113 K CB 0.314 32.697 32.500 -0.194 0.000 0.742 113 K HN 0.144 nan 8.250 nan 0.000 0.458 114 D N 0.651 120.965 120.400 -0.144 0.000 2.351 114 D HA 0.009 4.649 4.640 -0.000 0.000 0.235 114 D C -0.312 175.924 176.300 -0.106 0.000 1.331 114 D CA -0.360 53.570 54.000 -0.117 0.000 0.959 114 D CB 1.203 41.933 40.800 -0.117 0.000 1.432 114 D HN 0.172 nan 8.370 nan 0.000 0.544 115 T N -0.910 113.593 114.554 -0.085 0.000 3.252 115 T HA -0.003 4.347 4.350 -0.000 0.000 0.250 115 T C 1.447 176.108 174.700 -0.065 0.000 1.123 115 T CA 0.779 62.847 62.100 -0.054 0.000 1.006 115 T CB -0.306 68.520 68.868 -0.069 0.000 0.992 115 T HN 0.314 nan 8.240 nan 0.000 0.547 116 T N -1.570 112.924 114.554 -0.100 0.000 3.129 116 T HA 0.307 4.657 4.350 -0.000 0.000 0.251 116 T C 0.413 174.992 174.700 -0.201 0.000 1.117 116 T CA -0.299 61.708 62.100 -0.154 0.000 1.034 116 T CB -0.115 68.682 68.868 -0.118 0.000 0.968 116 T HN 0.384 nan 8.240 nan 0.000 0.526 117 K N -0.114 120.187 120.400 -0.165 0.000 2.444 117 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 117 K C -1.737 174.722 176.600 -0.236 0.000 0.993 117 K CA -1.014 55.146 56.287 -0.212 0.000 0.847 117 K CB 3.034 35.414 32.500 -0.201 0.000 1.340 117 K HN -0.003 nan 8.250 nan 0.000 0.446 118 V N 0.822 120.494 119.914 -0.403 0.000 3.007 118 V HA 0.337 4.457 4.120 -0.000 0.000 0.311 118 V C -1.650 173.986 176.094 -0.762 0.000 1.120 118 V CA -0.529 61.378 62.300 -0.654 0.000 0.980 118 V CB 2.157 33.498 31.823 -0.804 0.000 1.033 118 V HN 0.790 nan 8.190 nan 0.000 0.429 119 Q N 3.855 123.248 119.800 -0.678 0.000 2.333 119 Q HA 0.575 4.915 4.340 -0.000 0.000 0.267 119 Q C -1.889 173.845 176.000 -0.443 0.000 1.012 119 Q CA -0.490 54.999 55.803 -0.524 0.000 0.824 119 Q CB 1.722 30.352 28.738 -0.181 0.000 1.290 119 Q HN 0.712 nan 8.270 nan 0.000 0.449 120 F N 2.576 122.305 119.950 -0.369 0.000 2.492 120 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 120 F C 0.461 176.080 175.800 -0.302 0.000 1.079 120 F CA -0.935 56.762 58.000 -0.505 0.000 0.967 120 F CB 1.981 40.186 39.000 -1.325 0.000 1.169 120 F HN 0.578 nan 8.300 nan 0.000 0.472 121 N N 1.121 119.932 118.700 0.185 0.000 3.116 121 N HA 0.451 5.191 4.740 -0.000 0.000 0.244 121 N C -2.022 173.751 175.510 0.439 0.000 1.485 121 N CA -0.797 52.374 53.050 0.201 0.000 0.884 121 N CB 1.924 40.460 38.487 0.081 0.000 1.415 121 N HN 0.584 nan 8.380 nan 0.000 0.524 122 Y N -1.809 118.578 120.300 0.146 0.000 2.641 122 Y HA 0.687 5.237 4.550 -0.000 0.000 0.333 122 Y C -2.000 173.896 175.900 -0.006 0.000 1.174 122 Y CA -0.997 57.164 58.100 0.102 0.000 1.057 122 Y CB 0.850 39.320 38.460 0.017 0.000 1.322 122 Y HN 0.389 nan 8.280 nan 0.000 0.457 123 Y N 0.235 120.513 120.300 -0.038 0.000 2.462 123 Y HA 0.722 5.272 4.550 -0.000 0.000 0.346 123 Y C -0.577 175.235 175.900 -0.147 0.000 0.976 123 Y CA -0.962 56.958 58.100 -0.301 0.000 1.044 123 Y CB 2.946 40.879 38.460 -0.877 0.000 1.230 123 Y HN 0.748 nan 8.280 nan 0.000 0.455 124 T N 2.791 117.356 114.554 0.019 0.000 2.881 124 T HA 0.196 4.545 4.350 -0.000 0.000 0.291 124 T C -0.323 174.392 174.700 0.024 0.000 0.990 124 T CA -0.917 61.224 62.100 0.068 0.000 0.976 124 T CB 0.621 69.575 68.868 0.143 0.000 0.970 124 T HN 0.675 nan 8.240 nan 0.000 0.438 125 N N 2.142 120.868 118.700 0.044 0.000 2.721 125 N HA -0.230 4.509 4.740 -0.000 0.000 0.249 125 N C 1.088 176.629 175.510 0.052 0.000 1.072 125 N CA 1.948 55.036 53.050 0.062 0.000 0.710 125 N CB -1.228 37.294 38.487 0.058 0.000 0.993 125 N HN 1.338 nan 8.380 nan 0.000 0.547 126 G N -2.688 106.103 108.800 -0.016 0.000 2.168 126 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 126 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 126 G C -0.031 174.807 174.900 -0.104 0.000 0.977 126 G CA 0.403 45.458 45.100 -0.075 0.000 0.659 126 G HN 0.850 nan 8.290 nan 0.000 0.533 127 V N 0.671 120.510 119.914 -0.126 0.000 2.347 127 V HA 0.753 4.873 4.120 -0.000 0.000 0.280 127 V C 1.077 176.861 176.094 -0.517 0.000 1.021 127 V CA 0.280 62.449 62.300 -0.219 0.000 0.847 127 V CB 0.962 32.705 31.823 -0.134 0.000 0.990 127 V HN 0.586 nan 8.190 nan 0.000 0.444 128 G N 2.713 110.951 108.800 -0.936 0.000 3.434 128 G HA2 0.576 4.536 3.960 -0.000 0.000 0.197 128 G HA3 0.576 4.536 3.960 -0.000 0.000 0.197 128 G C 0.907 175.048 174.900 -1.266 0.000 1.559 128 G CA 0.113 44.253 45.100 -1.601 0.000 0.852 128 G HN 1.582 nan 8.290 nan 0.000 0.682 129 G N -0.925 107.291 108.800 -0.973 0.000 2.148 129 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 129 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 129 G C 0.610 175.111 174.900 -0.665 0.000 0.981 129 G CA 0.795 45.477 45.100 -0.697 0.000 0.670 129 G HN 0.727 nan 8.290 nan 0.000 0.528 130 H N 0.409 119.177 119.070 -0.504 0.000 2.507 130 H HA 0.288 4.844 4.556 -0.000 0.000 0.294 130 H C 0.818 176.005 175.328 -0.235 0.000 1.064 130 H CA 0.141 55.953 56.048 -0.393 0.000 1.138 130 H CB 0.365 29.652 29.762 -0.791 0.000 1.515 130 H HN 0.546 nan 8.280 nan 0.000 0.547 131 E N 1.851 121.948 120.200 -0.171 0.000 2.452 131 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 131 E C 0.292 176.790 176.600 -0.170 0.000 0.987 131 E CA 0.546 56.852 56.400 -0.156 0.000 0.926 131 E CB 0.616 30.211 29.700 -0.176 0.000 0.934 131 E HN 0.070 nan 8.360 nan 0.000 0.452 132 K N 1.755 122.002 120.400 -0.255 0.000 2.535 132 K HA 0.363 4.682 4.320 -0.000 0.000 0.250 132 K C -1.889 174.450 176.600 -0.435 0.000 0.948 132 K CA -0.627 55.427 56.287 -0.389 0.000 0.796 132 K CB 1.305 33.349 32.500 -0.761 0.000 1.216 132 K HN 0.275 nan 8.250 nan 0.000 0.432 133 V N 5.610 125.316 119.914 -0.345 0.000 2.394 133 V HA 0.515 4.635 4.120 -0.000 0.000 0.282 133 V C -0.208 175.676 176.094 -0.350 0.000 1.031 133 V CA -0.777 61.311 62.300 -0.354 0.000 0.881 133 V CB 1.196 32.883 31.823 -0.226 0.000 0.982 133 V HN 0.647 nan 8.190 nan 0.000 0.451 134 I N 3.253 123.562 120.570 -0.434 0.000 2.474 134 I HA 0.386 4.555 4.170 -0.000 0.000 0.294 134 I C 0.395 176.361 176.117 -0.252 0.000 1.005 134 I CA -0.152 60.960 61.300 -0.314 0.000 1.113 134 I CB 2.195 39.984 38.000 -0.351 0.000 1.289 134 I HN 0.527 nan 8.210 nan 0.000 0.436 135 S N 6.285 121.885 115.700 -0.167 0.000 2.499 135 S HA 0.355 4.824 4.470 -0.000 0.000 0.275 135 S C 1.425 175.923 174.600 -0.171 0.000 1.257 135 S CA -0.508 57.596 58.200 -0.160 0.000 1.050 135 S CB 1.009 64.143 63.200 -0.109 0.000 0.937 135 S HN 0.431 nan 8.310 nan 0.000 0.490 136 L N 2.528 123.579 121.223 -0.287 0.000 2.179 136 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 136 L C 1.912 178.555 176.870 -0.378 0.000 1.096 136 L CA 0.625 55.184 54.840 -0.469 0.000 0.779 136 L CB -0.565 40.887 42.059 -1.010 0.000 0.922 136 L HN 0.984 nan 8.230 nan 0.000 0.443 137 G N 0.354 109.014 108.800 -0.234 0.000 2.141 137 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.242 137 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.242 137 G C 0.068 175.043 174.900 0.125 0.000 0.982 137 G CA 0.243 45.336 45.100 -0.011 0.000 0.662 137 G HN 0.403 nan 8.290 nan 0.000 0.527 138 F N -2.663 117.271 119.950 -0.027 0.000 2.842 138 F HA 0.648 5.175 4.527 -0.000 0.000 0.319 138 F C -1.254 174.523 175.800 -0.040 0.000 1.159 138 F CA -1.418 56.559 58.000 -0.037 0.000 0.902 138 F CB 0.687 39.637 39.000 -0.083 0.000 1.311 138 F HN -0.013 nan 8.300 nan 0.000 0.453 139 D N 1.401 121.946 120.400 0.242 0.000 2.396 139 D HA 0.476 5.116 4.640 -0.000 0.000 0.225 139 D C 0.933 177.384 176.300 0.253 0.000 1.121 139 D CA 0.284 54.356 54.000 0.121 0.000 0.853 139 D CB 1.836 42.679 40.800 0.071 0.000 1.043 139 D HN 0.885 nan 8.370 nan 0.000 0.500 140 A N 3.089 126.013 122.820 0.173 0.000 2.024 140 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 140 A C 2.018 179.600 177.584 -0.003 0.000 1.164 140 A CA 1.836 54.003 52.037 0.216 0.000 0.643 140 A CB -0.454 18.546 19.000 0.000 0.000 0.806 140 A HN 0.608 nan 8.150 nan 0.000 0.451 141 S N -1.134 114.523 115.700 -0.073 0.000 2.555 141 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 141 S C 1.293 175.828 174.600 -0.108 0.000 0.978 141 S CA 0.894 59.009 58.200 -0.141 0.000 0.934 141 S CB -0.054 63.075 63.200 -0.118 0.000 0.766 141 S HN 0.413 nan 8.310 nan 0.000 0.533 142 K N 1.080 121.466 120.400 -0.023 0.000 2.374 142 K HA 0.408 4.728 4.320 -0.000 0.000 0.196 142 K C 0.860 177.439 176.600 -0.035 0.000 1.023 142 K CA 0.479 56.758 56.287 -0.013 0.000 1.103 142 K CB 0.686 33.212 32.500 0.044 0.000 0.848 142 K HN 0.519 nan 8.250 nan 0.000 0.528 143 G N 0.048 108.798 108.800 -0.083 0.000 2.441 143 G HA2 0.421 4.381 3.960 -0.000 0.000 0.294 143 G HA3 0.421 4.381 3.960 -0.000 0.000 0.294 143 G C -1.752 172.966 174.900 -0.303 0.000 1.393 143 G CA -0.934 44.066 45.100 -0.167 0.000 0.796 143 G HN -0.055 nan 8.290 nan 0.000 0.494 144 F N 1.565 121.391 119.950 -0.207 0.000 2.410 144 F HA 0.567 5.093 4.527 -0.000 0.000 0.349 144 F C 0.941 176.512 175.800 -0.382 0.000 1.117 144 F CA -0.139 57.758 58.000 -0.172 0.000 1.104 144 F CB 1.390 40.309 39.000 -0.135 0.000 1.122 144 F HN 0.234 nan 8.300 nan 0.000 0.483 145 H N 0.558 119.651 119.070 0.037 0.000 2.907 145 H HA 0.397 4.953 4.556 -0.000 0.000 0.361 145 H C -0.852 174.322 175.328 -0.257 0.000 1.194 145 H CA -0.989 54.962 56.048 -0.162 0.000 1.152 145 H CB 2.188 31.752 29.762 -0.330 0.000 1.867 145 H HN 0.320 nan 8.280 nan 0.000 0.561 146 T N 2.337 116.783 114.554 -0.181 0.000 2.749 146 T HA 0.343 4.693 4.350 -0.000 0.000 0.287 146 T C -0.668 173.887 174.700 -0.242 0.000 0.970 146 T CA -0.446 61.568 62.100 -0.145 0.000 0.980 146 T CB -0.230 68.686 68.868 0.080 0.000 0.924 146 T HN 0.234 nan 8.240 nan 0.000 0.456 147 Y N 1.210 121.634 120.300 0.206 0.000 2.487 147 Y HA 0.740 5.289 4.550 -0.000 0.000 0.337 147 Y C 0.315 176.356 175.900 0.235 0.000 1.076 147 Y CA -1.049 57.247 58.100 0.326 0.000 1.115 147 Y CB 1.750 40.480 38.460 0.450 0.000 1.235 147 Y HN 0.790 nan 8.280 nan 0.000 0.468 148 A N 2.135 125.252 122.820 0.495 0.000 2.612 148 A HA 0.832 5.152 4.320 -0.000 0.000 0.293 148 A C -1.973 175.883 177.584 0.454 0.000 1.075 148 A CA -0.789 51.458 52.037 0.350 0.000 0.680 148 A CB 0.986 20.153 19.000 0.279 0.000 1.279 148 A HN 0.744 nan 8.150 nan 0.000 0.411 149 F N -0.133 120.010 119.950 0.322 0.000 2.569 149 F HA 0.733 5.260 4.527 -0.000 0.000 0.312 149 F C -0.924 175.016 175.800 0.232 0.000 1.109 149 F CA -0.874 57.140 58.000 0.023 0.000 0.919 149 F CB 1.765 40.439 39.000 -0.543 0.000 1.211 149 F HN 0.405 nan 8.300 nan 0.000 0.446 150 D N 3.408 124.069 120.400 0.435 0.000 2.373 150 D HA 0.139 4.779 4.640 -0.000 0.000 0.227 150 D C -1.665 174.892 176.300 0.427 0.000 1.091 150 D CA -0.037 54.232 54.000 0.448 0.000 0.840 150 D CB 0.737 41.809 40.800 0.453 0.000 1.060 150 D HN 0.638 nan 8.370 nan 0.000 0.502 151 W N 5.752 127.235 121.300 0.304 0.000 2.314 151 W HA 0.401 5.061 4.660 -0.000 0.000 0.310 151 W C -1.223 175.383 176.519 0.144 0.000 1.075 151 W CA -0.640 56.817 57.345 0.187 0.000 1.253 151 W CB 0.470 30.135 29.460 0.342 0.000 1.238 151 W HN 0.253 nan 8.180 nan 0.000 0.440 152 Q N 6.197 125.992 119.800 -0.009 0.000 2.451 152 Q HA 0.306 4.646 4.340 -0.000 0.000 0.281 152 Q C -1.801 173.794 176.000 -0.676 0.000 1.099 152 Q CA -2.035 53.411 55.803 -0.595 0.000 0.806 152 Q CB 1.543 29.639 28.738 -1.069 0.000 1.419 152 Q HN 0.133 nan 8.270 nan 0.000 0.427 153 P HA -0.183 nan 4.420 nan 0.000 0.218 153 P C 0.768 177.920 177.300 -0.248 0.000 1.154 153 P CA 2.140 64.845 63.100 -0.658 0.000 0.872 153 P CB 0.230 31.562 31.700 -0.614 0.000 0.790 154 G N -3.484 105.155 108.800 -0.268 0.000 3.159 154 G HA2 0.288 4.248 3.960 -0.000 0.000 0.232 154 G HA3 0.288 4.248 3.960 -0.000 0.000 0.232 154 G C -0.355 174.577 174.900 0.054 0.000 1.116 154 G CA 0.070 45.133 45.100 -0.063 0.000 0.767 154 G HN 0.339 nan 8.290 nan 0.000 0.547 155 Y N -2.150 118.125 120.300 -0.041 0.000 2.641 155 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 155 Y C -1.574 174.280 175.900 -0.076 0.000 1.174 155 Y CA -2.347 55.713 58.100 -0.066 0.000 1.057 155 Y CB 0.807 39.237 38.460 -0.050 0.000 1.322 155 Y HN -0.130 nan 8.280 nan 0.000 0.457 156 I N 2.412 122.995 120.570 0.023 0.000 2.465 156 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 156 I C -0.959 175.054 176.117 -0.173 0.000 1.014 156 I CA -0.931 60.234 61.300 -0.224 0.000 1.093 156 I CB 2.236 39.725 38.000 -0.852 0.000 1.267 156 I HN 0.540 nan 8.210 nan 0.000 0.431 157 K N 5.781 126.132 120.400 -0.081 0.000 2.376 157 K HA 0.461 4.780 4.320 -0.000 0.000 0.257 157 K C -1.578 174.934 176.600 -0.148 0.000 0.939 157 K CA -0.666 55.581 56.287 -0.067 0.000 0.809 157 K CB 2.143 34.663 32.500 0.032 0.000 1.121 157 K HN 0.451 nan 8.250 nan 0.000 0.425 158 W N 2.944 124.085 121.300 -0.265 0.000 2.520 158 W HA 0.336 4.995 4.660 -0.000 0.000 0.323 158 W C -0.524 175.792 176.519 -0.339 0.000 1.062 158 W CA -0.566 56.619 57.345 -0.265 0.000 1.215 158 W CB 1.246 30.195 29.460 -0.853 0.000 1.340 158 W HN 0.496 nan 8.180 nan 0.000 0.516 159 Y N 0.427 120.930 120.300 0.339 0.000 2.536 159 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 159 Y C -0.127 175.993 175.900 0.368 0.000 1.000 159 Y CA -1.161 57.125 58.100 0.310 0.000 1.051 159 Y CB 1.783 40.380 38.460 0.229 0.000 1.259 159 Y HN -0.080 nan 8.280 nan 0.000 0.468 160 V N 2.420 122.614 119.914 0.466 0.000 2.409 160 V HA 0.246 4.366 4.120 -0.000 0.000 0.290 160 V C -0.828 175.416 176.094 0.250 0.000 1.017 160 V CA -1.135 61.374 62.300 0.349 0.000 0.841 160 V CB 1.268 33.337 31.823 0.410 0.000 1.003 160 V HN 0.925 nan 8.190 nan 0.000 0.426 161 D N 4.366 124.853 120.400 0.144 0.000 2.751 161 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 161 D C 1.364 177.761 176.300 0.162 0.000 1.149 161 D CA 1.839 55.916 54.000 0.128 0.000 0.682 161 D CB -1.014 39.857 40.800 0.119 0.000 1.068 161 D HN 1.418 nan 8.370 nan 0.000 0.429 162 G N -2.238 106.684 108.800 0.203 0.000 2.179 162 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 162 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 162 G C 0.420 175.519 174.900 0.332 0.000 0.977 162 G CA 0.290 45.500 45.100 0.182 0.000 0.641 162 G HN 0.626 nan 8.290 nan 0.000 0.533 163 V N 1.884 122.007 119.914 0.348 0.000 2.461 163 V HA 0.554 4.674 4.120 -0.000 0.000 0.275 163 V C 0.819 177.112 176.094 0.332 0.000 1.047 163 V CA -0.591 61.897 62.300 0.314 0.000 0.955 163 V CB 1.525 33.484 31.823 0.227 0.000 0.988 163 V HN 0.475 nan 8.190 nan 0.000 0.471 164 L N 6.872 128.231 121.223 0.227 0.000 2.477 164 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 164 L C 1.044 177.931 176.870 0.029 0.000 1.157 164 L CA 0.827 55.610 54.840 -0.096 0.000 0.889 164 L CB 0.239 42.246 42.059 -0.087 0.000 1.158 164 L HN 0.512 nan 8.230 nan 0.000 0.473 165 K N 2.943 123.383 120.400 0.067 0.000 2.365 165 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 165 K C -0.298 176.471 176.600 0.282 0.000 1.079 165 K CA 0.226 56.639 56.287 0.210 0.000 0.979 165 K CB 0.158 32.871 32.500 0.355 0.000 0.929 165 K HN 0.770 nan 8.250 nan 0.000 0.523 166 H N -0.960 118.185 119.070 0.125 0.000 3.112 166 H HA 0.345 4.901 4.556 -0.000 0.000 0.347 166 H C -1.634 173.830 175.328 0.227 0.000 1.188 166 H CA -0.331 55.816 56.048 0.165 0.000 1.240 166 H CB 1.432 31.315 29.762 0.202 0.000 1.920 166 H HN -0.152 nan 8.280 nan 0.000 0.535 167 T N 3.066 117.401 114.554 -0.365 0.000 2.881 167 T HA 0.791 5.140 4.350 -0.000 0.000 0.290 167 T C -0.886 173.634 174.700 -0.300 0.000 1.000 167 T CA -0.162 61.812 62.100 -0.210 0.000 0.978 167 T CB 1.344 70.133 68.868 -0.131 0.000 0.997 167 T HN 0.759 nan 8.240 nan 0.000 0.443 168 A N 1.466 124.264 122.820 -0.038 0.000 2.350 168 A HA 0.762 5.082 4.320 -0.000 0.000 0.324 168 A C 0.935 178.531 177.584 0.020 0.000 1.118 168 A CA -0.593 51.468 52.037 0.040 0.000 0.783 168 A CB 1.026 20.147 19.000 0.203 0.000 1.236 168 A HN 0.916 nan 8.150 nan 0.000 0.457 169 T N -1.603 112.977 114.554 0.042 0.000 2.986 169 T HA 0.483 4.833 4.350 -0.000 0.000 0.264 169 T C 0.682 175.413 174.700 0.050 0.000 0.964 169 T CA 0.750 62.883 62.100 0.054 0.000 0.895 169 T CB -0.095 68.811 68.868 0.063 0.000 1.163 169 T HN 1.376 nan 8.240 nan 0.000 0.517 170 A N 2.228 125.091 122.820 0.072 0.000 2.354 170 A HA 0.607 4.927 4.320 -0.000 0.000 0.281 170 A C 0.588 178.242 177.584 0.117 0.000 1.174 170 A CA -0.325 51.768 52.037 0.094 0.000 0.828 170 A CB -0.588 18.484 19.000 0.120 0.000 1.099 170 A HN 0.455 nan 8.150 nan 0.000 0.516 171 N N 1.248 120.018 118.700 0.117 0.000 2.688 171 N HA -0.138 4.602 4.740 -0.000 0.000 0.258 171 N C -0.358 175.267 175.510 0.192 0.000 1.016 171 N CA 0.437 53.578 53.050 0.152 0.000 0.747 171 N CB -1.120 37.476 38.487 0.181 0.000 0.895 171 N HN 0.510 nan 8.380 nan 0.000 0.543 172 I N 1.046 121.681 120.570 0.108 0.000 2.529 172 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 172 I C -1.330 174.921 176.117 0.224 0.000 1.082 172 I CA -1.837 59.501 61.300 0.063 0.000 1.406 172 I CB 0.001 38.027 38.000 0.045 0.000 1.405 172 I HN 0.193 nan 8.210 nan 0.000 0.548 173 P HA 0.096 nan 4.420 nan 0.000 0.270 173 P C 0.268 177.881 177.300 0.523 0.000 1.223 173 P CA -0.002 63.280 63.100 0.304 0.000 0.785 173 P CB 0.572 32.344 31.700 0.121 0.000 0.923 174 S N -2.372 113.528 115.700 0.333 0.000 2.679 174 S HA 0.100 4.570 4.470 -0.000 0.000 0.258 174 S C 0.291 174.896 174.600 0.009 0.000 1.068 174 S CA -0.156 58.117 58.200 0.120 0.000 1.115 174 S CB -0.637 62.648 63.200 0.142 0.000 1.078 174 S HN 0.336 nan 8.310 nan 0.000 0.603 175 T N 5.396 120.034 114.554 0.140 0.000 2.737 175 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 175 T C -2.776 172.024 174.700 0.166 0.000 0.922 175 T CA -0.922 61.229 62.100 0.085 0.000 1.079 175 T CB 0.833 69.739 68.868 0.063 0.000 0.892 175 T HN 0.168 nan 8.240 nan 0.000 0.514 176 P HA 0.376 nan 4.420 nan 0.000 0.266 176 P C 0.172 177.557 177.300 0.142 0.000 1.195 176 P CA 0.009 63.195 63.100 0.143 0.000 0.768 176 P CB 0.570 32.275 31.700 0.008 0.000 0.838 177 G N 1.100 110.024 108.800 0.207 0.000 2.766 177 G HA2 0.482 4.442 3.960 -0.000 0.000 0.288 177 G HA3 0.482 4.442 3.960 -0.000 0.000 0.288 177 G C -1.338 173.674 174.900 0.188 0.000 1.408 177 G CA -0.864 44.312 45.100 0.127 0.000 0.852 177 G HN 0.267 nan 8.290 nan 0.000 0.487 178 K N -0.094 120.405 120.400 0.164 0.000 2.185 178 K HA 0.356 4.676 4.320 -0.000 0.000 0.271 178 K C -0.174 176.491 176.600 0.108 0.000 1.013 178 K CA -0.183 56.204 56.287 0.166 0.000 0.943 178 K CB 1.662 34.251 32.500 0.148 0.000 0.998 178 K HN 0.263 nan 8.250 nan 0.000 0.468 179 I N 3.970 124.617 120.570 0.127 0.000 2.441 179 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 179 I C 0.145 176.241 176.117 -0.035 0.000 1.049 179 I CA 0.301 61.621 61.300 0.033 0.000 1.381 179 I CB 0.462 38.587 38.000 0.208 0.000 1.409 179 I HN 0.386 nan 8.210 nan 0.000 0.523 180 M N 6.955 126.307 119.600 -0.414 0.000 2.550 180 M HA 0.576 5.056 4.480 -0.000 0.000 0.292 180 M C -1.144 174.897 176.300 -0.432 0.000 1.221 180 M CA -0.603 54.387 55.300 -0.516 0.000 0.873 180 M CB 2.785 34.773 32.600 -1.019 0.000 1.727 180 M HN 0.430 nan 8.290 nan 0.000 0.459 181 M N 2.719 122.249 119.600 -0.115 0.000 2.326 181 M HA 0.463 4.943 4.480 -0.000 0.000 0.292 181 M C -1.172 175.230 176.300 0.170 0.000 1.081 181 M CA -0.569 54.775 55.300 0.074 0.000 0.919 181 M CB 2.300 34.709 32.600 -0.319 0.000 1.634 181 M HN 0.772 nan 8.290 nan 0.000 0.451 182 N N 2.540 121.514 118.700 0.457 0.000 2.610 182 N HA 0.825 5.565 4.740 -0.000 0.000 0.264 182 N C -2.173 173.682 175.510 0.576 0.000 1.348 182 N CA -0.939 52.394 53.050 0.471 0.000 0.819 182 N CB 1.719 40.500 38.487 0.489 0.000 1.521 182 N HN 0.587 nan 8.380 nan 0.000 0.497 183 L N 0.342 121.912 121.223 0.578 0.000 2.438 183 L HA 0.853 5.193 4.340 -0.000 0.000 0.270 183 L C -1.828 175.313 176.870 0.452 0.000 0.972 183 L CA -0.305 54.750 54.840 0.359 0.000 0.831 183 L CB 1.057 43.240 42.059 0.206 0.000 1.273 183 L HN 0.794 nan 8.230 nan 0.000 0.405 184 W N 3.526 124.861 121.300 0.058 0.000 3.153 184 W HA 0.416 5.076 4.660 -0.000 0.000 0.316 184 W C -1.676 174.666 176.519 -0.296 0.000 1.255 184 W CA -0.757 56.542 57.345 -0.077 0.000 1.192 184 W CB 0.905 30.417 29.460 0.088 0.000 1.400 184 W HN 0.734 nan 8.180 nan 0.000 0.568 185 N N 1.246 119.803 118.700 -0.238 0.000 2.430 185 N HA 0.526 5.266 4.740 -0.000 0.000 0.292 185 N C -0.198 175.227 175.510 -0.141 0.000 1.051 185 N CA -0.302 52.402 53.050 -0.577 0.000 0.917 185 N CB 2.292 40.022 38.487 -1.262 0.000 1.164 185 N HN 0.685 nan 8.380 nan 0.000 0.484 186 G N -0.556 108.124 108.800 -0.199 0.000 2.451 186 G HA2 0.472 4.431 3.960 -0.000 0.000 0.303 186 G HA3 0.472 4.431 3.960 -0.000 0.000 0.303 186 G C -0.875 174.027 174.900 0.003 0.000 1.166 186 G CA -0.349 44.770 45.100 0.032 0.000 0.884 186 G HN 0.609 nan 8.290 nan 0.000 0.514 187 T N -1.686 112.900 114.554 0.053 0.000 2.909 187 T HA 0.529 4.879 4.350 -0.000 0.000 0.299 187 T C 0.915 175.649 174.700 0.057 0.000 1.073 187 T CA 1.098 63.225 62.100 0.045 0.000 0.999 187 T CB 0.949 69.844 68.868 0.045 0.000 1.098 187 T HN 2.076 nan 8.240 nan 0.000 0.477 188 G N 1.611 110.440 108.800 0.047 0.000 2.162 188 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.260 188 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.260 188 G C 0.415 175.359 174.900 0.072 0.000 0.976 188 G CA 0.660 45.790 45.100 0.050 0.000 0.655 188 G HN 1.809 nan 8.290 nan 0.000 0.533 189 V N -3.294 116.677 119.914 0.095 0.000 2.792 189 V HA 0.473 4.593 4.120 -0.000 0.000 0.360 189 V C 0.998 177.162 176.094 0.117 0.000 1.306 189 V CA 0.326 62.720 62.300 0.157 0.000 1.245 189 V CB 0.599 32.612 31.823 0.316 0.000 1.382 189 V HN -0.033 nan 8.190 nan 0.000 0.636 190 D N 0.993 121.426 120.400 0.055 0.000 2.182 190 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 190 D C 1.742 178.055 176.300 0.023 0.000 0.986 190 D CA 1.897 55.906 54.000 0.015 0.000 0.847 190 D CB 0.090 40.891 40.800 0.002 0.000 0.942 190 D HN 0.653 nan 8.370 nan 0.000 0.467 191 D N -0.957 119.478 120.400 0.059 0.000 2.178 191 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 191 D C 1.819 178.189 176.300 0.118 0.000 0.974 191 D CA 0.667 54.705 54.000 0.063 0.000 0.841 191 D CB 0.085 40.920 40.800 0.059 0.000 0.953 191 D HN 0.244 nan 8.370 nan 0.000 0.478 192 W N 1.016 122.280 121.300 -0.061 0.000 2.480 192 W HA 0.102 4.762 4.660 -0.000 0.000 0.299 192 W C 1.782 178.242 176.519 -0.098 0.000 1.187 192 W CA 0.761 58.061 57.345 -0.075 0.000 1.347 192 W CB -0.442 28.981 29.460 -0.062 0.000 1.121 192 W HN -0.106 nan 8.180 nan 0.000 0.533 193 L N 0.515 121.565 121.223 -0.288 0.000 2.664 193 L HA 0.391 4.731 4.340 -0.000 0.000 0.233 193 L C 1.017 177.708 176.870 -0.299 0.000 1.113 193 L CA 0.410 54.936 54.840 -0.523 0.000 0.896 193 L CB -0.790 40.905 42.059 -0.606 0.000 1.163 193 L HN 0.079 nan 8.230 nan 0.000 0.497 194 G N 0.920 109.619 108.800 -0.167 0.000 2.733 194 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 194 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 194 G C -0.097 174.746 174.900 -0.095 0.000 1.373 194 G CA -0.270 44.759 45.100 -0.117 0.000 0.838 194 G HN 0.301 nan 8.290 nan 0.000 0.588 195 S N 0.074 115.734 115.700 -0.066 0.000 2.580 195 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 195 S C -0.030 174.550 174.600 -0.033 0.000 1.329 195 S CA -0.277 57.896 58.200 -0.045 0.000 1.036 195 S CB 1.580 64.754 63.200 -0.044 0.000 0.919 195 S HN 1.664 nan 8.310 nan 0.000 0.515 196 Y N 2.925 123.118 120.300 -0.178 0.000 2.316 196 Y HA 0.344 4.894 4.550 -0.000 0.000 0.331 196 Y C 0.795 176.575 175.900 -0.200 0.000 1.083 196 Y CA -1.136 56.825 58.100 -0.232 0.000 1.206 196 Y CB 0.740 39.010 38.460 -0.316 0.000 1.195 196 Y HN 0.872 nan 8.280 nan 0.000 0.497 197 N N 2.922 121.190 118.700 -0.721 0.000 2.238 197 N HA 0.163 4.903 4.740 -0.000 0.000 0.222 197 N C 1.036 176.086 175.510 -0.766 0.000 1.133 197 N CA 0.289 52.990 53.050 -0.581 0.000 0.854 197 N CB 0.109 38.408 38.487 -0.314 0.000 1.041 197 N HN 0.966 nan 8.380 nan 0.000 0.510 198 G N -0.674 107.160 108.800 -1.609 0.000 2.166 198 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.260 198 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.260 198 G C 0.358 175.049 174.900 -0.349 0.000 0.986 198 G CA 0.230 44.793 45.100 -0.896 0.000 0.683 198 G HN 0.881 nan 8.290 nan 0.000 0.527 199 A N 0.011 122.600 122.820 -0.384 0.000 2.546 199 A HA 0.533 4.853 4.320 -0.000 0.000 0.243 199 A C 0.526 178.127 177.584 0.029 0.000 1.063 199 A CA 1.103 53.076 52.037 -0.106 0.000 0.757 199 A CB -0.108 18.837 19.000 -0.092 0.000 0.991 199 A HN 2.044 nan 8.150 nan 0.000 0.503 200 N N 1.650 120.371 118.700 0.036 0.000 2.504 200 N HA 0.683 5.423 4.740 -0.000 0.000 0.268 200 N C -2.946 172.565 175.510 0.001 0.000 1.184 200 N CA -1.252 51.822 53.050 0.038 0.000 0.875 200 N CB 1.389 39.964 38.487 0.148 0.000 1.630 200 N HN 0.414 nan 8.380 nan 0.000 0.486 201 P HA 0.458 nan 4.420 nan 0.000 0.279 201 P C -1.183 175.893 177.300 -0.373 0.000 1.252 201 P CA -0.490 62.476 63.100 -0.224 0.000 0.811 201 P CB 1.275 32.812 31.700 -0.272 0.000 1.035 202 L N 0.884 121.783 121.223 -0.541 0.000 2.371 202 L HA 0.530 4.870 4.340 -0.000 0.000 0.262 202 L C -0.867 175.621 176.870 -0.637 0.000 1.006 202 L CA -0.899 53.683 54.840 -0.429 0.000 0.818 202 L CB 1.865 43.805 42.059 -0.198 0.000 1.354 202 L HN 0.401 nan 8.230 nan 0.000 0.415 203 Y N 0.281 120.558 120.300 -0.038 0.000 2.504 203 Y HA 0.718 5.268 4.550 -0.000 0.000 0.344 203 Y C -0.138 175.714 175.900 -0.079 0.000 1.023 203 Y CA -0.918 57.156 58.100 -0.043 0.000 1.020 203 Y CB 2.266 40.701 38.460 -0.042 0.000 1.282 203 Y HN 0.542 nan 8.280 nan 0.000 0.454 204 A N 2.271 125.155 122.820 0.105 0.000 2.318 204 A HA 0.747 5.067 4.320 -0.000 0.000 0.324 204 A C -0.914 176.645 177.584 -0.041 0.000 1.170 204 A CA -0.692 51.322 52.037 -0.038 0.000 0.810 204 A CB 0.826 19.845 19.000 0.031 0.000 1.198 204 A HN 0.791 nan 8.150 nan 0.000 0.484 205 E N 0.585 120.639 120.200 -0.244 0.000 2.212 205 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 205 E C -1.905 174.571 176.600 -0.207 0.000 0.902 205 E CA -0.419 55.935 56.400 -0.076 0.000 0.779 205 E CB 2.080 31.834 29.700 0.091 0.000 1.172 205 E HN 0.612 nan 8.360 nan 0.000 0.409 206 Y N 0.766 121.089 120.300 0.039 0.000 2.346 206 Y HA 0.118 4.668 4.550 -0.000 0.000 0.332 206 Y C 0.493 176.448 175.900 0.091 0.000 0.985 206 Y CA -0.871 57.251 58.100 0.037 0.000 1.112 206 Y CB 1.514 39.846 38.460 -0.213 0.000 1.170 206 Y HN 0.549 nan 8.280 nan 0.000 0.447 207 D N 2.871 123.385 120.400 0.189 0.000 2.162 207 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 207 D C -0.262 176.300 176.300 0.436 0.000 0.964 207 D CA 1.342 55.412 54.000 0.116 0.000 0.847 207 D CB 0.463 41.118 40.800 -0.241 0.000 0.988 207 D HN 0.555 nan 8.370 nan 0.000 0.480 208 W N -1.148 120.346 121.300 0.324 0.000 3.059 208 W HA 0.545 5.204 4.660 -0.000 0.000 0.329 208 W C -1.962 174.592 176.519 0.057 0.000 1.246 208 W CA -0.914 56.412 57.345 -0.033 0.000 1.190 208 W CB 0.379 29.708 29.460 -0.219 0.000 1.423 208 W HN -0.408 nan 8.180 nan 0.000 0.571 209 V N 1.861 121.883 119.914 0.181 0.000 2.789 209 V HA 0.555 4.674 4.120 -0.000 0.000 0.311 209 V C -0.629 175.568 176.094 0.173 0.000 1.073 209 V CA -0.859 61.618 62.300 0.295 0.000 0.921 209 V CB 2.025 34.128 31.823 0.466 0.000 1.009 209 V HN 0.504 nan 8.190 nan 0.000 0.426 210 K N 3.007 123.537 120.400 0.217 0.000 2.468 210 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 210 K C -2.209 174.265 176.600 -0.211 0.000 0.932 210 K CA -0.660 55.595 56.287 -0.053 0.000 0.794 210 K CB 2.207 34.824 32.500 0.195 0.000 1.241 210 K HN 0.655 nan 8.250 nan 0.000 0.428 211 Y N 1.551 121.410 120.300 -0.736 0.000 2.391 211 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 211 Y C -1.428 174.242 175.900 -0.383 0.000 0.965 211 Y CA -0.411 57.307 58.100 -0.637 0.000 1.067 211 Y CB 2.281 40.252 38.460 -0.815 0.000 1.199 211 Y HN 0.486 nan 8.280 nan 0.000 0.450 212 T N 5.285 119.242 114.554 -0.995 0.000 2.833 212 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 212 T C -0.517 173.595 174.700 -0.980 0.000 1.015 212 T CA -0.741 60.895 62.100 -0.773 0.000 0.963 212 T CB 0.454 69.097 68.868 -0.374 0.000 0.955 212 T HN 0.727 nan 8.240 nan 0.000 0.449 213 S N 3.787 118.976 115.700 -0.851 0.000 2.624 213 S HA 0.327 4.797 4.470 -0.000 0.000 0.263 213 S C 0.394 174.892 174.600 -0.171 0.000 1.287 213 S CA -0.761 57.186 58.200 -0.420 0.000 0.990 213 S CB 0.381 63.538 63.200 -0.072 0.000 0.950 213 S HN 0.671 nan 8.310 nan 0.000 0.561 214 N N 0.000 118.673 118.700 -0.045 0.000 1.763 214 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 214 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 214 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 214 N HN 0.000 nan 8.380 nan 0.000 0.667