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 2pxy_1_C DATA FIRST_RESID -1 DATA SEQUENCE DDIEADHVGS GIVVYQSPGD IGQYTFEFDG DELFYVDLDK KETIWMLPEF DATA SEQUENCE AQLRSFDPQG GLQNIATGKH NLGVLTKRSN STPATNEAPQ ATVFPKSPVL DATA SEQUENCE LGQPNTLIcF VDNIFPPVIN ITWLRNSKSV ADGVYETSFF VNRDYSFHKL DATA SEQUENCE SYLTFIPSDD DIYDcKVEHW GLEEPVLKHW EP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.281 176.300 -0.031 0.000 2.045 -1 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 -1 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 0 D N 2.055 122.432 120.400 -0.039 0.000 2.458 0 D HA 0.136 4.779 4.640 0.005 0.000 0.243 0 D C 0.776 177.057 176.300 -0.032 0.000 1.146 0 D CA 0.374 54.350 54.000 -0.040 0.000 0.877 0 D CB 0.966 41.737 40.800 -0.048 0.000 1.176 0 D HN 0.307 nan 8.370 nan 0.000 0.461 1 I N 2.151 122.705 120.570 -0.027 0.000 2.588 1 I HA -0.005 4.168 4.170 0.005 0.000 0.283 1 I C 1.069 177.167 176.117 -0.032 0.000 1.119 1 I CA 0.284 61.570 61.300 -0.023 0.000 1.419 1 I CB 0.489 38.480 38.000 -0.016 0.000 1.394 1 I HN 0.110 nan 8.210 nan 0.000 0.562 2 E N 4.614 124.795 120.200 -0.032 0.000 2.207 2 E HA 0.825 5.178 4.350 0.005 0.000 0.270 2 E C -0.884 175.691 176.600 -0.042 0.000 0.927 2 E CA -0.813 55.562 56.400 -0.042 0.000 0.799 2 E CB 2.353 32.029 29.700 -0.041 0.000 1.172 2 E HN 0.722 nan 8.360 nan 0.000 0.404 3 A N 1.663 124.447 122.820 -0.059 0.000 2.540 3 A HA 0.280 4.603 4.320 0.005 0.000 0.291 3 A C -0.663 176.852 177.584 -0.114 0.000 1.083 3 A CA -0.656 51.343 52.037 -0.063 0.000 0.650 3 A CB 0.880 19.855 19.000 -0.042 0.000 1.292 3 A HN 0.563 nan 8.150 nan 0.000 0.435 4 D N 0.330 120.647 120.400 -0.139 0.000 2.162 4 D HA 0.102 4.745 4.640 0.005 0.000 0.203 4 D C 0.057 175.997 176.300 -0.600 0.000 0.967 4 D CA 1.693 55.504 54.000 -0.315 0.000 0.840 4 D CB 0.014 40.665 40.800 -0.248 0.000 0.972 4 D HN 0.504 nan 8.370 nan 0.000 0.482 5 H N -1.445 117.583 119.070 -0.071 0.000 3.012 5 H HA 0.471 5.030 4.556 0.005 0.000 0.367 5 H C -0.983 174.211 175.328 -0.224 0.000 1.211 5 H CA -0.646 55.287 56.048 -0.192 0.000 1.139 5 H CB 2.079 31.787 29.762 -0.090 0.000 1.838 5 H HN -0.332 nan 8.280 nan 0.000 0.550 6 V N 1.084 120.837 119.914 -0.269 0.000 2.525 6 V HA 0.548 4.671 4.120 0.005 0.000 0.299 6 V C 0.309 176.233 176.094 -0.283 0.000 1.034 6 V CA -0.822 61.358 62.300 -0.199 0.000 0.863 6 V CB 1.897 33.634 31.823 -0.144 0.000 0.999 6 V HN 0.915 nan 8.190 nan 0.000 0.423 7 G N 2.387 111.147 108.800 -0.068 0.000 2.478 7 G HA2 0.653 4.616 3.960 0.005 0.000 0.317 7 G HA3 0.653 4.616 3.960 0.005 0.000 0.317 7 G C -0.561 174.305 174.900 -0.057 0.000 1.259 7 G CA -0.276 44.862 45.100 0.063 0.000 0.933 7 G HN 0.613 nan 8.290 nan 0.000 0.478 8 S N 0.015 115.641 115.700 -0.124 0.000 2.766 8 S HA 0.656 5.129 4.470 0.005 0.000 0.307 8 S C 1.114 175.420 174.600 -0.489 0.000 1.121 8 S CA 0.191 58.264 58.200 -0.211 0.000 0.980 8 S CB 1.476 64.598 63.200 -0.130 0.000 1.159 8 S HN 1.577 nan 8.310 nan 0.000 0.546 9 G N 1.250 109.617 108.800 -0.722 0.000 2.270 9 G HA2 -0.238 3.725 3.960 0.005 0.000 0.270 9 G HA3 -0.238 3.725 3.960 0.005 0.000 0.270 9 G C -0.092 174.604 174.900 -0.339 0.000 0.795 9 G CA 0.475 45.356 45.100 -0.365 0.000 1.025 9 G HN 0.536 nan 8.290 nan 0.000 0.457 10 I N -0.242 120.105 120.570 -0.371 0.000 2.471 10 I HA 0.175 4.348 4.170 0.005 0.000 0.286 10 I C 0.506 176.565 176.117 -0.096 0.000 1.079 10 I CA -0.237 60.971 61.300 -0.154 0.000 1.398 10 I CB 1.212 39.163 38.000 -0.082 0.000 1.403 10 I HN -0.105 nan 8.210 nan 0.000 0.530 11 V N 7.639 127.603 119.914 0.082 0.000 2.459 11 V HA 0.405 4.528 4.120 0.005 0.000 0.295 11 V C -0.172 176.045 176.094 0.204 0.000 1.029 11 V CA -0.603 61.827 62.300 0.217 0.000 0.874 11 V CB 1.982 33.971 31.823 0.277 0.000 0.985 11 V HN 0.385 nan 8.190 nan 0.000 0.438 12 V N 5.468 125.510 119.914 0.212 0.000 2.443 12 V HA 0.449 4.572 4.120 0.005 0.000 0.293 12 V C -1.353 174.848 176.094 0.178 0.000 1.021 12 V CA -0.697 61.699 62.300 0.160 0.000 0.848 12 V CB 1.576 33.417 31.823 0.031 0.000 0.998 12 V HN 0.778 nan 8.190 nan 0.000 0.424 13 Y N 4.301 124.631 120.300 0.051 0.000 2.361 13 Y HA 0.637 5.190 4.550 0.005 0.000 0.337 13 Y C -0.065 175.842 175.900 0.013 0.000 0.965 13 Y CA -0.398 57.724 58.100 0.038 0.000 1.091 13 Y CB 1.877 40.374 38.460 0.061 0.000 1.182 13 Y HN 0.672 nan 8.280 nan 0.000 0.450 14 Q N 2.956 122.519 119.800 -0.394 0.000 2.413 14 Q HA 0.703 5.046 4.340 0.005 0.000 0.276 14 Q C -1.336 174.521 176.000 -0.239 0.000 1.099 14 Q CA -1.326 54.344 55.803 -0.220 0.000 0.814 14 Q CB 2.701 31.320 28.738 -0.199 0.000 1.379 14 Q HN 0.552 nan 8.270 nan 0.000 0.436 15 S N 1.037 116.688 115.700 -0.081 0.000 2.549 15 S HA 0.671 5.144 4.470 0.005 0.000 0.280 15 S C -2.416 172.163 174.600 -0.034 0.000 1.109 15 S CA -1.074 57.100 58.200 -0.044 0.000 0.905 15 S CB 1.058 64.272 63.200 0.024 0.000 1.081 15 S HN 0.579 nan 8.310 nan 0.000 0.477 16 P HA 0.526 nan 4.420 nan 0.000 0.276 16 P C 0.692 177.969 177.300 -0.039 0.000 1.261 16 P CA 0.307 63.387 63.100 -0.033 0.000 0.800 16 P CB 0.338 32.014 31.700 -0.039 0.000 1.066 17 G N -0.440 108.339 108.800 -0.035 0.000 2.176 17 G HA2 -0.199 3.764 3.960 0.005 0.000 0.232 17 G HA3 -0.199 3.764 3.960 0.005 0.000 0.232 17 G C 0.024 174.874 174.900 -0.082 0.000 0.986 17 G CA 0.106 45.181 45.100 -0.042 0.000 0.643 17 G HN 0.681 nan 8.290 nan 0.000 0.522 18 D N 0.063 120.390 120.400 -0.121 0.000 2.890 18 D HA -0.171 4.472 4.640 0.005 0.000 0.226 18 D C 0.607 176.684 176.300 -0.371 0.000 1.207 18 D CA 1.593 55.458 54.000 -0.225 0.000 0.764 18 D CB -0.963 39.861 40.800 0.041 0.000 0.948 18 D HN 0.714 nan 8.370 nan 0.000 0.404 19 I N 0.513 120.780 120.570 -0.505 0.000 2.315 19 I HA 0.482 4.655 4.170 0.005 0.000 0.291 19 I C 1.275 177.127 176.117 -0.442 0.000 1.006 19 I CA -0.373 60.714 61.300 -0.355 0.000 1.265 19 I CB 1.858 39.713 38.000 -0.242 0.000 1.387 19 I HN 0.090 nan 8.210 nan 0.000 0.475 20 G N 4.847 113.534 108.800 -0.188 0.000 2.563 20 G HA2 0.619 4.582 3.960 0.005 0.000 0.302 20 G HA3 0.619 4.582 3.960 0.005 0.000 0.302 20 G C -1.725 173.225 174.900 0.083 0.000 1.301 20 G CA -0.436 44.668 45.100 0.007 0.000 0.965 20 G HN 0.555 nan 8.290 nan 0.000 0.480 21 Q N -0.191 119.694 119.800 0.143 0.000 2.315 21 Q HA 0.533 4.876 4.340 0.005 0.000 0.273 21 Q C -2.327 173.833 176.000 0.268 0.000 1.053 21 Q CA -0.894 55.006 55.803 0.162 0.000 0.817 21 Q CB 2.823 31.608 28.738 0.079 0.000 1.326 21 Q HN 0.572 nan 8.270 nan 0.000 0.423 22 Y N 2.334 122.736 120.300 0.171 0.000 2.346 22 Y HA 0.537 5.090 4.550 0.004 0.000 0.332 22 Y C -1.151 174.864 175.900 0.192 0.000 0.985 22 Y CA -0.067 58.149 58.100 0.193 0.000 1.112 22 Y CB 1.806 40.401 38.460 0.226 0.000 1.170 22 Y HN 0.692 nan 8.280 nan 0.000 0.447 23 T N 1.863 116.258 114.554 -0.265 0.000 2.883 23 T HA 0.657 5.010 4.350 0.005 0.000 0.296 23 T C -1.572 172.938 174.700 -0.317 0.000 1.117 23 T CA -0.727 61.235 62.100 -0.230 0.000 1.006 23 T CB 1.797 70.573 68.868 -0.152 0.000 1.191 23 T HN 0.248 nan 8.240 nan 0.000 0.508 24 F N 0.692 120.109 119.950 -0.889 0.000 2.507 24 F HA 0.611 5.141 4.527 0.005 0.000 0.325 24 F C 0.271 175.803 175.800 -0.446 0.000 1.116 24 F CA -1.159 56.345 58.000 -0.827 0.000 0.930 24 F CB 2.101 40.249 39.000 -1.420 0.000 1.146 24 F HN 0.695 nan 8.300 nan 0.000 0.447 25 E N 3.035 123.173 120.200 -0.103 0.000 2.238 25 E HA 0.443 4.796 4.350 0.005 0.000 0.267 25 E C -1.782 174.907 176.600 0.149 0.000 0.887 25 E CA -0.862 55.574 56.400 0.059 0.000 0.769 25 E CB 3.003 32.753 29.700 0.084 0.000 1.187 25 E HN 0.368 nan 8.360 nan 0.000 0.416 26 F N 2.443 122.440 119.950 0.079 0.000 2.579 26 F HA 0.215 4.745 4.527 0.005 0.000 0.325 26 F C -0.717 175.156 175.800 0.121 0.000 1.162 26 F CA -0.790 57.263 58.000 0.088 0.000 0.946 26 F CB 0.986 40.059 39.000 0.121 0.000 1.211 26 F HN 0.408 nan 8.300 nan 0.000 0.447 27 D N 4.441 124.558 120.400 -0.471 0.000 2.708 27 D HA -0.170 4.473 4.640 0.005 0.000 0.236 27 D C 1.252 177.523 176.300 -0.047 0.000 1.146 27 D CA 1.930 55.776 54.000 -0.257 0.000 0.662 27 D CB -1.084 39.600 40.800 -0.193 0.000 1.059 27 D HN 1.248 nan 8.370 nan 0.000 0.428 28 G N -1.065 107.739 108.800 0.006 0.000 2.225 28 G HA2 -0.298 3.665 3.960 0.005 0.000 0.254 28 G HA3 -0.298 3.665 3.960 0.005 0.000 0.254 28 G C 0.014 174.983 174.900 0.114 0.000 0.988 28 G CA 0.418 45.552 45.100 0.056 0.000 0.625 28 G HN 0.486 nan 8.290 nan 0.000 0.527 29 D N 0.482 121.000 120.400 0.195 0.000 2.277 29 D HA 0.425 5.068 4.640 0.005 0.000 0.250 29 D C 0.173 176.726 176.300 0.422 0.000 1.032 29 D CA -0.382 53.802 54.000 0.307 0.000 0.947 29 D CB 1.260 42.201 40.800 0.234 0.000 1.159 29 D HN 0.378 nan 8.370 nan 0.000 0.460 30 E N 1.589 122.076 120.200 0.477 0.000 2.129 30 E HA 0.090 4.443 4.350 0.005 0.000 0.283 30 E C 0.735 177.417 176.600 0.136 0.000 1.080 30 E CA -0.262 56.265 56.400 0.211 0.000 0.867 30 E CB 0.501 30.235 29.700 0.056 0.000 1.056 30 E HN 0.377 nan 8.360 nan 0.000 0.404 31 L N 5.189 126.446 121.223 0.057 0.000 2.044 31 L HA 0.045 4.388 4.340 0.005 0.000 0.205 31 L C 0.374 177.229 176.870 -0.025 0.000 1.075 31 L CA 0.827 55.733 54.840 0.109 0.000 0.747 31 L CB -0.109 41.973 42.059 0.039 0.000 0.903 31 L HN 0.584 nan 8.230 nan 0.000 0.435 32 F N -2.845 116.974 119.950 -0.219 0.000 2.944 32 F HA 0.440 4.970 4.527 0.005 0.000 0.324 32 F C -1.359 174.301 175.800 -0.233 0.000 1.151 32 F CA -2.130 55.622 58.000 -0.413 0.000 0.883 32 F CB 0.606 38.940 39.000 -1.110 0.000 1.341 32 F HN -0.052 nan 8.300 nan 0.000 0.456 33 Y N -0.462 119.953 120.300 0.192 0.000 2.553 33 Y HA 0.843 5.396 4.550 0.005 0.000 0.347 33 Y C -2.007 174.010 175.900 0.195 0.000 1.019 33 Y CA -1.965 56.233 58.100 0.163 0.000 1.032 33 Y CB 1.504 39.973 38.460 0.014 0.000 1.284 33 Y HN 0.594 nan 8.280 nan 0.000 0.466 34 V N 3.286 123.394 119.914 0.323 0.000 2.370 34 V HA 0.146 4.269 4.120 0.005 0.000 0.279 34 V C -0.370 175.849 176.094 0.208 0.000 1.029 34 V CA -0.611 61.761 62.300 0.120 0.000 0.870 34 V CB 1.140 33.096 31.823 0.222 0.000 0.984 34 V HN 0.856 nan 8.190 nan 0.000 0.451 35 D N 4.663 125.101 120.400 0.063 0.000 2.344 35 D HA 0.118 4.761 4.640 0.005 0.000 0.253 35 D C 1.045 177.409 176.300 0.107 0.000 1.255 35 D CA 0.029 54.141 54.000 0.185 0.000 0.894 35 D CB 1.182 42.055 40.800 0.122 0.000 1.067 35 D HN 0.478 nan 8.370 nan 0.000 0.492 36 L N 2.908 124.209 121.223 0.131 0.000 2.201 36 L HA -0.111 4.232 4.340 0.005 0.000 0.212 36 L C 1.662 178.568 176.870 0.060 0.000 1.105 36 L CA 0.674 55.567 54.840 0.089 0.000 0.775 36 L CB -0.083 42.043 42.059 0.112 0.000 0.913 36 L HN 0.339 nan 8.230 nan 0.000 0.440 37 D N 0.255 120.693 120.400 0.063 0.000 2.183 37 D HA -0.084 4.559 4.640 0.005 0.000 0.205 37 D C 1.937 178.256 176.300 0.031 0.000 0.962 37 D CA 0.976 55.003 54.000 0.045 0.000 0.849 37 D CB 0.150 40.978 40.800 0.046 0.000 0.978 37 D HN 0.320 nan 8.370 nan 0.000 0.488 38 K N 0.561 120.981 120.400 0.033 0.000 2.400 38 K HA 0.066 4.389 4.320 0.005 0.000 0.194 38 K C 0.070 176.668 176.600 -0.004 0.000 1.033 38 K CA 0.008 56.304 56.287 0.015 0.000 1.021 38 K CB 0.539 33.049 32.500 0.017 0.000 0.808 38 K HN -0.050 nan 8.250 nan 0.000 0.505 39 K N 1.676 122.074 120.400 -0.005 0.000 3.244 39 K HA -0.201 4.122 4.320 0.005 0.000 0.270 39 K C -0.696 175.872 176.600 -0.053 0.000 1.016 39 K CA 0.581 56.850 56.287 -0.029 0.000 0.754 39 K CB -1.256 31.224 32.500 -0.033 0.000 1.326 39 K HN 0.331 nan 8.250 nan 0.000 0.465 40 E N 0.304 120.467 120.200 -0.062 0.000 2.314 40 E HA 0.248 4.601 4.350 0.005 0.000 0.272 40 E C -1.033 175.463 176.600 -0.174 0.000 0.884 40 E CA -0.635 55.708 56.400 -0.095 0.000 0.753 40 E CB 1.653 31.313 29.700 -0.067 0.000 1.213 40 E HN 0.098 nan 8.360 nan 0.000 0.432 41 T N 4.418 118.839 114.554 -0.221 0.000 2.729 41 T HA 0.293 4.646 4.350 0.005 0.000 0.296 41 T C -0.003 174.449 174.700 -0.414 0.000 0.928 41 T CA -0.389 61.446 62.100 -0.441 0.000 1.045 41 T CB 0.027 68.550 68.868 -0.575 0.000 0.902 41 T HN 0.260 nan 8.240 nan 0.000 0.500 42 I N 3.921 124.123 120.570 -0.613 0.000 2.306 42 I HA 0.266 4.439 4.170 0.005 0.000 0.288 42 I C -0.436 175.469 176.117 -0.354 0.000 1.036 42 I CA -1.207 59.797 61.300 -0.494 0.000 1.221 42 I CB 0.376 37.843 38.000 -0.889 0.000 1.385 42 I HN 0.661 nan 8.210 nan 0.000 0.472 43 W N 6.137 127.382 121.300 -0.092 0.000 2.316 43 W HA 0.222 4.886 4.660 0.006 0.000 0.311 43 W C 1.552 178.077 176.519 0.011 0.000 1.217 43 W CA -0.680 56.691 57.345 0.043 0.000 1.199 43 W CB 0.742 30.237 29.460 0.058 0.000 1.202 43 W HN 0.499 nan 8.180 nan 0.000 0.528 44 M N 2.975 122.710 119.600 0.224 0.000 2.117 44 M HA -0.003 4.480 4.480 0.005 0.000 0.262 44 M C 0.136 176.454 176.300 0.029 0.000 1.065 44 M CA 2.019 57.377 55.300 0.096 0.000 1.114 44 M CB -0.320 32.329 32.600 0.081 0.000 1.361 44 M HN 0.275 nan 8.290 nan 0.000 0.408 45 L N 0.483 121.714 121.223 0.013 0.000 2.301 45 L HA 0.292 4.635 4.340 0.005 0.000 0.278 45 L C -1.863 174.999 176.870 -0.013 0.000 1.022 45 L CA -1.819 52.935 54.840 -0.144 0.000 0.854 45 L CB 0.787 42.486 42.059 -0.600 0.000 1.226 45 L HN 0.022 nan 8.230 nan 0.000 0.429 46 P HA -0.243 nan 4.420 nan 0.000 0.217 46 P C 1.386 178.672 177.300 -0.023 0.000 1.151 46 P CA 1.195 64.298 63.100 0.005 0.000 0.849 46 P CB 0.182 31.876 31.700 -0.011 0.000 0.787 47 E N -1.018 119.187 120.200 0.010 0.000 2.160 47 E HA -0.214 4.139 4.350 0.005 0.000 0.195 47 E C 1.704 178.379 176.600 0.124 0.000 0.991 47 E CA 1.286 57.719 56.400 0.056 0.000 0.810 47 E CB -1.282 28.476 29.700 0.096 0.000 0.742 47 E HN 0.195 nan 8.360 nan 0.000 0.466 48 F N 2.160 122.016 119.950 -0.157 0.000 2.134 48 F HA 0.029 4.559 4.527 0.005 0.000 0.299 48 F C 2.803 178.244 175.800 -0.597 0.000 1.097 48 F CA 0.633 58.473 58.000 -0.267 0.000 1.264 48 F CB -1.208 37.721 39.000 -0.118 0.000 1.001 48 F HN 0.109 nan 8.300 nan 0.000 0.479 49 A N -0.652 121.781 122.820 -0.645 0.000 2.131 49 A HA -0.222 4.101 4.320 0.005 0.000 0.220 49 A C 2.030 179.323 177.584 -0.486 0.000 1.158 49 A CA 1.471 52.899 52.037 -1.015 0.000 0.665 49 A CB -0.774 17.687 19.000 -0.898 0.000 0.795 49 A HN 0.537 nan 8.150 nan 0.000 0.460 50 Q N -1.190 118.435 119.800 -0.291 0.000 2.424 50 Q HA 0.208 4.551 4.340 0.005 0.000 0.204 50 Q C 1.245 177.141 176.000 -0.172 0.000 0.933 50 Q CA 0.553 56.245 55.803 -0.184 0.000 0.929 50 Q CB 0.101 28.770 28.738 -0.114 0.000 1.037 50 Q HN 0.706 nan 8.270 nan 0.000 0.511 51 L N -0.180 120.912 121.223 -0.218 0.000 2.701 51 L HA 0.263 4.606 4.340 0.005 0.000 0.238 51 L C 0.576 177.329 176.870 -0.194 0.000 1.106 51 L CA -0.075 54.652 54.840 -0.189 0.000 0.898 51 L CB 0.467 42.405 42.059 -0.201 0.000 1.188 51 L HN 0.057 nan 8.230 nan 0.000 0.508 52 R N -0.331 120.009 120.500 -0.267 0.000 2.781 52 R HA 0.758 5.101 4.340 0.005 0.000 0.269 52 R C -1.073 175.108 176.300 -0.198 0.000 1.025 52 R CA -0.415 55.586 56.100 -0.165 0.000 0.914 52 R CB 1.928 32.172 30.300 -0.094 0.000 1.236 52 R HN -0.067 nan 8.270 nan 0.000 0.465 53 S N -0.052 115.716 115.700 0.114 0.000 2.672 53 S HA 0.749 5.222 4.470 0.005 0.000 0.271 53 S C -1.502 173.376 174.600 0.465 0.000 1.171 53 S CA -0.857 57.519 58.200 0.293 0.000 0.817 53 S CB 1.887 65.137 63.200 0.083 0.000 1.150 53 S HN 0.616 nan 8.310 nan 0.000 0.478 54 F N 1.420 121.438 119.950 0.114 0.000 2.605 54 F HA 0.410 4.940 4.527 0.005 0.000 0.320 54 F C -1.232 174.472 175.800 -0.161 0.000 1.159 54 F CA -0.628 57.319 58.000 -0.089 0.000 0.999 54 F CB 1.603 40.340 39.000 -0.439 0.000 1.258 54 F HN 0.810 nan 8.300 nan 0.000 0.464 55 D N 8.209 128.146 120.400 -0.771 0.000 2.401 55 D HA 0.159 4.802 4.640 0.005 0.000 0.254 55 D C -1.564 174.303 176.300 -0.721 0.000 1.192 55 D CA -1.518 52.133 54.000 -0.582 0.000 0.885 55 D CB 1.873 42.407 40.800 -0.443 0.000 1.147 55 D HN 0.323 nan 8.370 nan 0.000 0.478 56 P HA -0.181 nan 4.420 nan 0.000 0.221 56 P C 1.068 178.235 177.300 -0.222 0.000 1.145 56 P CA 0.824 63.785 63.100 -0.231 0.000 0.795 56 P CB 0.467 32.077 31.700 -0.150 0.000 0.775 57 Q N -0.197 119.454 119.800 -0.248 0.000 2.181 57 Q HA -0.090 4.253 4.340 0.005 0.000 0.205 57 Q C 2.459 178.341 176.000 -0.197 0.000 0.980 57 Q CA 1.864 57.554 55.803 -0.188 0.000 0.862 57 Q CB -1.403 27.238 28.738 -0.161 0.000 0.905 57 Q HN 0.345 nan 8.270 nan 0.000 0.429 58 G N 0.123 108.752 108.800 -0.284 0.000 2.443 58 G HA2 -0.138 3.825 3.960 0.005 0.000 0.219 58 G HA3 -0.138 3.825 3.960 0.005 0.000 0.219 58 G C 1.443 176.233 174.900 -0.184 0.000 1.131 58 G CA 0.828 45.851 45.100 -0.128 0.000 0.775 58 G HN 0.481 nan 8.290 nan 0.000 0.547 59 G N 0.968 109.583 108.800 -0.309 0.000 2.394 59 G HA2 -0.086 3.877 3.960 0.005 0.000 0.214 59 G HA3 -0.086 3.877 3.960 0.005 0.000 0.214 59 G C 1.776 176.411 174.900 -0.442 0.000 1.176 59 G CA 0.590 45.174 45.100 -0.859 0.000 0.786 59 G HN 0.404 nan 8.290 nan 0.000 0.533 60 L N 0.105 121.204 121.223 -0.207 0.000 2.042 60 L HA -0.143 4.200 4.340 0.005 0.000 0.210 60 L C 2.915 179.728 176.870 -0.095 0.000 1.076 60 L CA 1.593 56.370 54.840 -0.105 0.000 0.749 60 L CB -0.481 41.533 42.059 -0.075 0.000 0.893 60 L HN 0.271 nan 8.230 nan 0.000 0.432 61 Q N 0.758 120.494 119.800 -0.106 0.000 2.020 61 Q HA -0.192 4.151 4.340 0.005 0.000 0.202 61 Q C 1.973 177.943 176.000 -0.050 0.000 0.982 61 Q CA 1.868 57.630 55.803 -0.067 0.000 0.838 61 Q CB -0.221 28.487 28.738 -0.049 0.000 0.899 61 Q HN 0.373 nan 8.270 nan 0.000 0.423 62 N N -0.109 118.561 118.700 -0.051 0.000 2.309 62 N HA -0.097 4.646 4.740 0.005 0.000 0.182 62 N C 1.496 177.040 175.510 0.056 0.000 1.018 62 N CA 0.985 54.062 53.050 0.045 0.000 0.876 62 N CB -0.035 38.567 38.487 0.192 0.000 0.972 62 N HN 0.315 nan 8.380 nan 0.000 0.434 63 I N 1.308 121.882 120.570 0.006 0.000 2.353 63 I HA -0.114 4.059 4.170 0.005 0.000 0.248 63 I C 2.290 178.343 176.117 -0.106 0.000 1.119 63 I CA 0.462 61.796 61.300 0.057 0.000 1.417 63 I CB -1.095 36.973 38.000 0.113 0.000 1.078 63 I HN -0.015 nan 8.210 nan 0.000 0.421 64 A N 0.167 122.932 122.820 -0.092 0.000 1.933 64 A HA -0.180 4.143 4.320 0.005 0.000 0.218 64 A C 2.339 179.844 177.584 -0.132 0.000 1.175 64 A CA 2.200 54.160 52.037 -0.127 0.000 0.628 64 A CB -0.943 18.015 19.000 -0.070 0.000 0.814 64 A HN 0.382 nan 8.150 nan 0.000 0.444 65 T N -0.441 114.069 114.554 -0.073 0.000 2.951 65 T HA 0.039 4.392 4.350 0.005 0.000 0.268 65 T C 1.861 176.553 174.700 -0.014 0.000 1.073 65 T CA 1.094 63.182 62.100 -0.019 0.000 1.134 65 T CB -0.311 68.559 68.868 0.002 0.000 0.884 65 T HN 0.578 nan 8.240 nan 0.000 0.479 66 G N 1.551 110.289 108.800 -0.103 0.000 2.404 66 G HA2 -0.189 3.774 3.960 0.005 0.000 0.215 66 G HA3 -0.189 3.774 3.960 0.005 0.000 0.215 66 G C 1.469 176.156 174.900 -0.355 0.000 1.174 66 G CA 0.823 45.851 45.100 -0.119 0.000 0.780 66 G HN 0.443 nan 8.290 nan 0.000 0.537 67 K N -0.173 119.711 120.400 -0.859 0.000 2.103 67 K HA -0.215 4.108 4.320 0.005 0.000 0.207 67 K C 2.177 178.651 176.600 -0.210 0.000 1.048 67 K CA 1.753 57.542 56.287 -0.829 0.000 0.930 67 K CB -0.292 31.763 32.500 -0.741 0.000 0.716 67 K HN 0.518 nan 8.250 nan 0.000 0.444 68 H N 0.552 119.502 119.070 -0.200 0.000 2.299 68 H HA -0.026 4.532 4.556 0.004 0.000 0.302 68 H C 1.741 177.040 175.328 -0.049 0.000 1.078 68 H CA 2.247 58.241 56.048 -0.090 0.000 1.323 68 H CB -0.073 29.647 29.762 -0.071 0.000 1.381 68 H HN 0.255 nan 8.280 nan 0.000 0.498 69 N N 0.417 119.101 118.700 -0.026 0.000 2.223 69 N HA -0.108 4.635 4.740 0.005 0.000 0.185 69 N C 0.240 175.717 175.510 -0.054 0.000 1.016 69 N CA 0.545 53.567 53.050 -0.047 0.000 0.863 69 N CB -0.345 38.178 38.487 0.061 0.000 0.983 69 N HN 0.318 nan 8.380 nan 0.000 0.429 70 L N 0.249 121.465 121.223 -0.012 0.000 2.356 70 L HA 0.450 4.793 4.340 0.005 0.000 0.282 70 L C 0.942 177.814 176.870 0.004 0.000 1.132 70 L CA 0.256 55.125 54.840 0.048 0.000 0.923 70 L CB 0.046 42.216 42.059 0.185 0.000 1.278 70 L HN 0.254 nan 8.230 nan 0.000 0.436 71 G N 2.290 111.069 108.800 -0.036 0.000 4.172 71 G HA2 -0.156 3.807 3.960 0.005 0.000 0.204 71 G HA3 -0.156 3.807 3.960 0.005 0.000 0.204 71 G C 0.558 175.407 174.900 -0.085 0.000 1.256 71 G CA 0.130 45.197 45.100 -0.054 0.000 0.886 71 G HN 0.268 nan 8.290 nan 0.000 0.344 72 V N 2.227 122.051 119.914 -0.151 0.000 2.307 72 V HA 0.031 4.154 4.120 0.005 0.000 0.245 72 V C 2.732 178.789 176.094 -0.061 0.000 1.045 72 V CA 1.832 64.052 62.300 -0.133 0.000 1.024 72 V CB -0.426 31.281 31.823 -0.193 0.000 0.651 72 V HN 0.319 nan 8.190 nan 0.000 0.449 73 L N -0.215 120.981 121.223 -0.044 0.000 2.072 73 L HA -0.118 4.225 4.340 0.005 0.000 0.205 73 L C 2.604 179.475 176.870 0.000 0.000 1.079 73 L CA 2.228 57.061 54.840 -0.010 0.000 0.752 73 L CB -1.707 40.356 42.059 0.006 0.000 0.906 73 L HN 0.404 nan 8.230 nan 0.000 0.436 74 T N -0.311 114.244 114.554 0.002 0.000 2.652 74 T HA -0.269 4.084 4.350 0.005 0.000 0.267 74 T C 1.947 176.648 174.700 0.002 0.000 1.039 74 T CA 1.728 63.834 62.100 0.010 0.000 1.153 74 T CB -0.090 68.785 68.868 0.012 0.000 0.863 74 T HN 0.219 nan 8.240 nan 0.000 0.428 75 K N 0.828 121.222 120.400 -0.009 0.000 2.032 75 K HA -0.127 4.196 4.320 0.005 0.000 0.209 75 K C 2.536 179.132 176.600 -0.006 0.000 1.048 75 K CA 1.310 57.591 56.287 -0.010 0.000 0.927 75 K CB -0.149 32.340 32.500 -0.018 0.000 0.712 75 K HN 0.124 nan 8.250 nan 0.000 0.441 76 R N 0.524 121.019 120.500 -0.008 0.000 2.159 76 R HA -0.090 4.253 4.340 0.005 0.000 0.237 76 R C 1.758 178.060 176.300 0.004 0.000 1.131 76 R CA 1.779 57.877 56.100 -0.002 0.000 0.982 76 R CB -0.138 30.160 30.300 -0.003 0.000 0.868 76 R HN 0.294 nan 8.270 nan 0.000 0.453 77 S N -0.293 115.412 115.700 0.007 0.000 2.575 77 S HA -0.018 4.455 4.470 0.005 0.000 0.215 77 S C 0.357 174.964 174.600 0.011 0.000 0.966 77 S CA 0.292 58.499 58.200 0.013 0.000 0.911 77 S CB -0.060 63.153 63.200 0.021 0.000 0.780 77 S HN 0.540 nan 8.310 nan 0.000 0.514 78 N N 1.340 120.044 118.700 0.007 0.000 2.756 78 N HA -0.216 4.527 4.740 0.005 0.000 0.248 78 N C -0.181 175.332 175.510 0.006 0.000 1.062 78 N CA 0.835 53.888 53.050 0.005 0.000 0.696 78 N CB -2.263 36.227 38.487 0.005 0.000 0.946 78 N HN 0.427 nan 8.380 nan 0.000 0.548 79 S N -1.605 114.098 115.700 0.006 0.000 3.614 79 S HA -0.203 4.270 4.470 0.005 0.000 0.360 79 S C 0.021 174.628 174.600 0.012 0.000 1.023 79 S CA 1.158 59.362 58.200 0.007 0.000 1.114 79 S CB -1.619 61.580 63.200 -0.001 0.000 0.907 79 S HN 0.630 nan 8.310 nan 0.000 0.470 80 T N 4.006 118.573 114.554 0.020 0.000 2.769 80 T HA 0.351 4.704 4.350 0.005 0.000 0.293 80 T C -0.852 173.871 174.700 0.039 0.000 0.931 80 T CA -0.628 61.490 62.100 0.029 0.000 1.139 80 T CB 0.474 69.364 68.868 0.037 0.000 0.881 80 T HN 0.324 nan 8.240 nan 0.000 0.532 81 P HA 0.489 nan 4.420 nan 0.000 0.276 81 P C -0.799 176.550 177.300 0.081 0.000 1.261 81 P CA -0.761 62.361 63.100 0.036 0.000 0.800 81 P CB 0.734 32.437 31.700 0.004 0.000 1.066 82 A N 0.773 123.649 122.820 0.093 0.000 2.388 82 A HA 0.408 4.731 4.320 0.005 0.000 0.257 82 A C 0.273 177.982 177.584 0.209 0.000 1.095 82 A CA -0.099 52.054 52.037 0.194 0.000 0.791 82 A CB -0.507 18.544 19.000 0.084 0.000 1.029 82 A HN 0.494 nan 8.150 nan 0.000 0.489 83 T N 4.107 118.864 114.554 0.338 0.000 2.728 83 T HA 0.185 4.538 4.350 0.005 0.000 0.296 83 T C 0.310 175.233 174.700 0.371 0.000 0.940 83 T CA -0.449 61.812 62.100 0.269 0.000 1.013 83 T CB -0.134 68.854 68.868 0.200 0.000 0.912 83 T HN 0.674 nan 8.240 nan 0.000 0.484 84 N N 3.603 122.469 118.700 0.275 0.000 2.374 84 N HA 0.097 4.840 4.740 0.005 0.000 0.241 84 N C 0.185 175.877 175.510 0.304 0.000 1.262 84 N CA 0.178 53.424 53.050 0.328 0.000 0.880 84 N CB 0.659 39.321 38.487 0.292 0.000 1.105 84 N HN 0.566 nan 8.380 nan 0.000 0.438 85 E N -0.207 120.179 120.200 0.309 0.000 2.336 85 E HA 0.550 4.903 4.350 0.005 0.000 0.267 85 E C -0.890 175.746 176.600 0.058 0.000 0.906 85 E CA -0.955 55.547 56.400 0.170 0.000 0.781 85 E CB 2.146 31.947 29.700 0.169 0.000 1.261 85 E HN 0.570 nan 8.360 nan 0.000 0.436 86 A N 2.965 125.797 122.820 0.019 0.000 2.260 86 A HA 0.549 4.872 4.320 0.005 0.000 0.308 86 A C -2.203 175.328 177.584 -0.089 0.000 1.254 86 A CA -1.308 50.714 52.037 -0.025 0.000 0.874 86 A CB 0.225 19.234 19.000 0.016 0.000 1.153 86 A HN 0.230 nan 8.150 nan 0.000 0.527 87 P HA 0.285 nan 4.420 nan 0.000 0.276 87 P C -1.143 176.106 177.300 -0.085 0.000 1.252 87 P CA -0.244 62.763 63.100 -0.155 0.000 0.802 87 P CB 0.934 32.493 31.700 -0.234 0.000 1.035 88 Q N -0.153 119.601 119.800 -0.077 0.000 2.337 88 Q HA 0.632 4.975 4.340 0.005 0.000 0.270 88 Q C -0.757 175.210 176.000 -0.054 0.000 1.043 88 Q CA -0.682 55.096 55.803 -0.042 0.000 0.794 88 Q CB 2.826 31.558 28.738 -0.010 0.000 1.281 88 Q HN 0.552 nan 8.270 nan 0.000 0.446 89 A N 1.780 124.588 122.820 -0.021 0.000 2.325 89 A HA 0.876 5.199 4.320 0.005 0.000 0.333 89 A C -0.540 177.097 177.584 0.087 0.000 1.155 89 A CA -0.355 51.678 52.037 -0.006 0.000 0.814 89 A CB 1.186 20.154 19.000 -0.054 0.000 1.206 89 A HN 0.564 nan 8.150 nan 0.000 0.482 90 T N 1.160 115.819 114.554 0.175 0.000 2.991 90 T HA 0.501 4.854 4.350 0.005 0.000 0.303 90 T C -1.017 173.862 174.700 0.298 0.000 1.015 90 T CA -0.295 61.966 62.100 0.268 0.000 1.007 90 T CB 1.319 70.408 68.868 0.369 0.000 1.034 90 T HN 0.493 nan 8.240 nan 0.000 0.446 91 V N 5.295 125.358 119.914 0.248 0.000 2.459 91 V HA 0.858 4.981 4.120 0.005 0.000 0.295 91 V C -0.764 175.412 176.094 0.138 0.000 1.029 91 V CA -0.733 61.630 62.300 0.104 0.000 0.874 91 V CB 0.772 32.629 31.823 0.055 0.000 0.985 91 V HN 0.877 nan 8.190 nan 0.000 0.438 92 F N 4.273 124.084 119.950 -0.232 0.000 2.693 92 F HA 0.869 5.399 4.527 0.005 0.000 0.309 92 F C -3.178 172.384 175.800 -0.397 0.000 1.129 92 F CA -2.689 55.158 58.000 -0.256 0.000 0.948 92 F CB 1.633 40.589 39.000 -0.074 0.000 1.315 92 F HN 0.288 nan 8.300 nan 0.000 0.447 93 P HA 0.214 nan 4.420 nan 0.000 0.286 93 P C -0.325 176.959 177.300 -0.027 0.000 1.261 93 P CA -0.413 62.565 63.100 -0.204 0.000 0.821 93 P CB 2.595 34.284 31.700 -0.019 0.000 1.013 94 K N 1.866 122.193 120.400 -0.122 0.000 2.057 94 K HA -0.030 4.293 4.320 0.005 0.000 0.206 94 K C 0.794 177.408 176.600 0.024 0.000 1.050 94 K CA 1.249 57.507 56.287 -0.049 0.000 0.935 94 K CB 0.031 32.466 32.500 -0.108 0.000 0.715 94 K HN 0.659 nan 8.250 nan 0.000 0.439 95 S N -0.294 115.412 115.700 0.010 0.000 2.667 95 S HA 0.503 4.976 4.470 0.005 0.000 0.292 95 S C -2.922 171.703 174.600 0.042 0.000 1.126 95 S CA -1.780 56.434 58.200 0.023 0.000 0.881 95 S CB 1.755 64.955 63.200 0.001 0.000 1.132 95 S HN -0.100 nan 8.310 nan 0.000 0.492 96 P HA 0.149 nan 4.420 nan 0.000 0.262 96 P C -0.212 177.125 177.300 0.061 0.000 1.182 96 P CA -0.349 62.788 63.100 0.063 0.000 0.761 96 P CB 0.169 31.895 31.700 0.044 0.000 0.795 97 V N 3.139 123.122 119.914 0.114 0.000 2.508 97 V HA 0.339 4.462 4.120 0.005 0.000 0.281 97 V C -0.446 175.688 176.094 0.066 0.000 1.041 97 V CA 0.038 62.409 62.300 0.119 0.000 1.016 97 V CB -0.127 31.859 31.823 0.272 0.000 0.984 97 V HN 0.260 nan 8.190 nan 0.000 0.478 98 L N 5.497 126.729 121.223 0.015 0.000 2.409 98 L HA 0.458 4.801 4.340 0.005 0.000 0.272 98 L C -0.322 176.543 176.870 -0.009 0.000 0.980 98 L CA -1.112 53.731 54.840 0.005 0.000 0.826 98 L CB 1.893 43.946 42.059 -0.010 0.000 1.268 98 L HN 0.666 nan 8.230 nan 0.000 0.407 99 L N 3.936 125.166 121.223 0.011 0.000 2.706 99 L HA 0.118 4.461 4.340 0.005 0.000 0.282 99 L C 1.264 178.127 176.870 -0.011 0.000 1.219 99 L CA 1.791 56.638 54.840 0.012 0.000 0.935 99 L CB 0.119 42.190 42.059 0.020 0.000 1.204 99 L HN 0.894 nan 8.230 nan 0.000 0.491 100 G N 2.749 111.537 108.800 -0.020 0.000 2.168 100 G HA2 -0.366 3.597 3.960 0.005 0.000 0.263 100 G HA3 -0.366 3.597 3.960 0.005 0.000 0.263 100 G C 0.307 175.167 174.900 -0.067 0.000 0.977 100 G CA 0.558 45.637 45.100 -0.034 0.000 0.659 100 G HN 0.849 nan 8.290 nan 0.000 0.533 101 Q N 0.894 120.637 119.800 -0.096 0.000 2.331 101 Q HA 0.568 4.911 4.340 0.005 0.000 0.257 101 Q C -2.294 173.588 176.000 -0.198 0.000 0.957 101 Q CA -2.081 53.654 55.803 -0.114 0.000 0.923 101 Q CB 1.216 29.902 28.738 -0.087 0.000 1.212 101 Q HN 0.188 nan 8.270 nan 0.000 0.443 102 P HA -0.064 nan 4.420 nan 0.000 0.263 102 P C -0.986 176.144 177.300 -0.283 0.000 1.175 102 P CA 0.388 63.355 63.100 -0.222 0.000 0.761 102 P CB 0.563 32.188 31.700 -0.125 0.000 0.794 103 N N 0.959 119.392 118.700 -0.446 0.000 3.316 103 N HA 0.479 5.222 4.740 0.005 0.000 0.300 103 N C -1.500 173.860 175.510 -0.251 0.000 1.567 103 N CA -0.368 52.443 53.050 -0.399 0.000 0.821 103 N CB 1.844 39.980 38.487 -0.585 0.000 1.748 103 N HN 0.109 nan 8.380 nan 0.000 0.603 104 T N 0.947 115.460 114.554 -0.069 0.000 2.991 104 T HA 0.452 4.805 4.350 0.005 0.000 0.303 104 T C -0.607 173.960 174.700 -0.222 0.000 1.015 104 T CA -0.466 61.593 62.100 -0.069 0.000 1.007 104 T CB 1.145 69.924 68.868 -0.148 0.000 1.034 104 T HN 0.232 nan 8.240 nan 0.000 0.446 105 L N 3.925 124.826 121.223 -0.537 0.000 2.289 105 L HA 0.591 4.934 4.340 0.005 0.000 0.285 105 L C -0.607 175.771 176.870 -0.821 0.000 1.049 105 L CA -0.767 53.503 54.840 -0.950 0.000 0.804 105 L CB 0.825 41.969 42.059 -1.525 0.000 1.195 105 L HN 0.557 nan 8.230 nan 0.000 0.428 106 I N 3.196 123.290 120.570 -0.793 0.000 2.404 106 I HA 0.240 4.413 4.170 0.005 0.000 0.293 106 I C -0.479 175.412 176.117 -0.376 0.000 0.992 106 I CA -0.424 60.438 61.300 -0.730 0.000 1.149 106 I CB 1.984 39.210 38.000 -1.291 0.000 1.315 106 I HN 0.517 nan 8.210 nan 0.000 0.446 107 c N 7.544 126.174 118.600 0.049 0.000 2.293 107 c HA 0.477 5.050 4.570 0.005 0.000 0.323 107 c C -0.384 173.783 174.090 0.128 0.000 1.240 107 c CA -0.654 55.682 56.329 0.013 0.000 1.497 107 c CB -0.374 41.980 42.510 -0.259 0.000 2.171 107 c HN 0.631 nan 8.230 nan 0.000 0.465 108 F N 6.842 126.830 119.950 0.062 0.000 2.405 108 F HA 0.672 5.202 4.527 0.005 0.000 0.355 108 F C -0.509 175.356 175.800 0.107 0.000 1.121 108 F CA -0.440 57.653 58.000 0.154 0.000 1.112 108 F CB 1.082 40.246 39.000 0.274 0.000 1.126 108 F HN 0.363 nan 8.300 nan 0.000 0.481 109 V N 6.461 126.103 119.914 -0.454 0.000 2.409 109 V HA 0.332 4.455 4.120 0.005 0.000 0.291 109 V C -0.523 175.237 176.094 -0.557 0.000 1.020 109 V CA -0.670 61.391 62.300 -0.397 0.000 0.848 109 V CB 1.250 32.973 31.823 -0.166 0.000 0.990 109 V HN 0.719 nan 8.190 nan 0.000 0.430 110 D N 3.154 123.252 120.400 -0.504 0.000 2.449 110 D HA 0.333 4.976 4.640 0.005 0.000 0.250 110 D C 0.477 176.728 176.300 -0.083 0.000 1.050 110 D CA -0.579 53.245 54.000 -0.294 0.000 1.024 110 D CB 1.478 42.124 40.800 -0.257 0.000 1.218 110 D HN 0.551 nan 8.370 nan 0.000 0.566 111 N N 0.077 118.783 118.700 0.009 0.000 2.740 111 N HA -0.187 4.556 4.740 0.005 0.000 0.248 111 N C -1.035 174.498 175.510 0.037 0.000 1.062 111 N CA 0.384 53.450 53.050 0.028 0.000 0.704 111 N CB -1.458 37.025 38.487 -0.007 0.000 0.968 111 N HN 0.360 nan 8.380 nan 0.000 0.547 112 I N 0.554 121.196 120.570 0.120 0.000 2.352 112 I HA 0.385 4.558 4.170 0.005 0.000 0.290 112 I C -0.121 176.193 176.117 0.328 0.000 1.036 112 I CA -0.376 60.987 61.300 0.104 0.000 1.336 112 I CB 0.402 38.525 38.000 0.205 0.000 1.407 112 I HN 0.152 nan 8.210 nan 0.000 0.497 113 F N 9.559 129.549 119.950 0.067 0.000 2.651 113 F HA 0.392 4.922 4.527 0.005 0.000 0.327 113 F C -2.715 173.266 175.800 0.300 0.000 1.133 113 F CA -1.448 56.669 58.000 0.195 0.000 1.076 113 F CB 1.805 40.913 39.000 0.180 0.000 1.315 113 F HN 0.202 nan 8.300 nan 0.000 0.499 114 P HA 0.234 nan 4.420 nan 0.000 0.274 114 P C -2.701 174.321 177.300 -0.464 0.000 1.256 114 P CA -1.442 61.158 63.100 -0.833 0.000 0.795 114 P CB 0.379 31.676 31.700 -0.672 0.000 1.038 115 P HA 0.073 nan 4.420 nan 0.000 0.235 115 P C -0.734 175.848 177.300 -1.196 0.000 1.765 115 P CA 0.361 62.616 63.100 -1.408 0.000 1.034 115 P CB -0.344 30.100 31.700 -2.093 0.000 1.984 116 V N 4.295 123.787 119.914 -0.703 0.000 2.655 116 V HA 0.525 4.648 4.120 0.005 0.000 0.301 116 V C -0.071 175.770 176.094 -0.422 0.000 1.082 116 V CA -0.619 61.350 62.300 -0.551 0.000 0.899 116 V CB 2.558 33.838 31.823 -0.905 0.000 1.014 116 V HN 0.294 nan 8.190 nan 0.000 0.429 117 I N 3.390 123.883 120.570 -0.128 0.000 3.021 117 I HA 0.517 4.690 4.170 0.005 0.000 0.305 117 I C -1.815 174.253 176.117 -0.081 0.000 1.434 117 I CA -0.508 60.744 61.300 -0.079 0.000 0.969 117 I CB 2.874 40.958 38.000 0.140 0.000 1.328 117 I HN 0.571 nan 8.210 nan 0.000 0.486 118 N N 5.704 124.352 118.700 -0.087 0.000 2.442 118 N HA 0.579 5.322 4.740 0.005 0.000 0.274 118 N C -1.446 174.008 175.510 -0.092 0.000 1.002 118 N CA -0.209 52.790 53.050 -0.085 0.000 0.910 118 N CB 2.210 40.652 38.487 -0.076 0.000 1.244 118 N HN 0.370 nan 8.380 nan 0.000 0.492 119 I N 1.711 122.215 120.570 -0.110 0.000 2.410 119 I HA 0.321 4.494 4.170 0.005 0.000 0.286 119 I C 0.299 176.315 176.117 -0.168 0.000 1.009 119 I CA -0.502 60.699 61.300 -0.165 0.000 1.111 119 I CB 1.671 39.571 38.000 -0.167 0.000 1.262 119 I HN 0.407 nan 8.210 nan 0.000 0.443 120 T N 0.380 114.800 114.554 -0.223 0.000 2.864 120 T HA 0.636 4.989 4.350 0.005 0.000 0.289 120 T C -1.188 173.335 174.700 -0.296 0.000 1.082 120 T CA -0.787 61.233 62.100 -0.134 0.000 1.009 120 T CB 1.711 70.558 68.868 -0.036 0.000 1.234 120 T HN 0.364 nan 8.240 nan 0.000 0.526 121 W N -0.199 121.096 121.300 -0.008 0.000 2.719 121 W HA 0.781 5.444 4.660 0.005 0.000 0.352 121 W C -0.927 175.610 176.519 0.029 0.000 1.085 121 W CA -1.069 56.285 57.345 0.014 0.000 1.187 121 W CB 1.597 31.067 29.460 0.017 0.000 1.417 121 W HN 0.551 nan 8.180 nan 0.000 0.557 122 L N 2.531 123.942 121.223 0.312 0.000 2.410 122 L HA 0.561 4.904 4.340 0.005 0.000 0.270 122 L C -0.261 176.695 176.870 0.144 0.000 0.983 122 L CA -1.116 53.829 54.840 0.175 0.000 0.822 122 L CB 2.061 44.183 42.059 0.105 0.000 1.285 122 L HN 0.349 nan 8.230 nan 0.000 0.409 123 R N 3.863 124.376 120.500 0.022 0.000 2.439 123 R HA 0.308 4.651 4.340 0.005 0.000 0.310 123 R C -0.496 175.720 176.300 -0.141 0.000 0.955 123 R CA -0.390 55.582 56.100 -0.213 0.000 0.853 123 R CB 0.901 31.087 30.300 -0.190 0.000 1.171 123 R HN 0.776 nan 8.270 nan 0.000 0.449 124 N N 2.385 120.988 118.700 -0.162 0.000 2.735 124 N HA -0.207 4.536 4.740 0.005 0.000 0.248 124 N C -0.595 174.902 175.510 -0.021 0.000 1.083 124 N CA 1.489 54.496 53.050 -0.071 0.000 0.703 124 N CB -1.098 37.349 38.487 -0.067 0.000 1.005 124 N HN 0.824 nan 8.380 nan 0.000 0.550 125 S N -2.692 113.009 115.700 0.002 0.000 3.084 125 S HA -0.233 4.240 4.470 0.005 0.000 0.277 125 S C 0.110 174.721 174.600 0.019 0.000 1.295 125 S CA 1.520 59.733 58.200 0.021 0.000 1.170 125 S CB -0.562 62.648 63.200 0.017 0.000 1.412 125 S HN 0.615 nan 8.310 nan 0.000 0.669 126 K N 2.208 122.616 120.400 0.014 0.000 2.182 126 K HA 0.505 4.828 4.320 0.005 0.000 0.262 126 K C 0.325 176.950 176.600 0.041 0.000 0.957 126 K CA -0.168 56.131 56.287 0.021 0.000 0.842 126 K CB 1.493 34.000 32.500 0.012 0.000 1.099 126 K HN 0.321 nan 8.250 nan 0.000 0.438 127 S N 0.781 116.508 115.700 0.045 0.000 2.560 127 S HA 0.139 4.612 4.470 0.005 0.000 0.284 127 S C 0.282 174.926 174.600 0.075 0.000 1.327 127 S CA -0.849 57.390 58.200 0.066 0.000 1.055 127 S CB 0.533 63.761 63.200 0.047 0.000 0.868 127 S HN 0.267 nan 8.310 nan 0.000 0.506 128 V N 2.476 122.458 119.914 0.114 0.000 2.472 128 V HA 0.674 4.797 4.120 0.005 0.000 0.290 128 V C 0.872 177.009 176.094 0.071 0.000 1.037 128 V CA -0.090 62.269 62.300 0.099 0.000 0.908 128 V CB 1.239 33.142 31.823 0.134 0.000 0.985 128 V HN 1.158 nan 8.190 nan 0.000 0.454 129 A N 2.603 125.444 122.820 0.034 0.000 2.469 129 A HA 0.377 4.700 4.320 0.005 0.000 0.245 129 A C 0.296 177.864 177.584 -0.028 0.000 1.221 129 A CA -0.056 51.984 52.037 0.006 0.000 0.946 129 A CB 0.155 19.159 19.000 0.006 0.000 1.049 129 A HN 0.729 nan 8.150 nan 0.000 0.529 130 D N -1.298 119.087 120.400 -0.026 0.000 2.527 130 D HA 0.482 5.125 4.640 0.005 0.000 0.233 130 D C 0.705 176.961 176.300 -0.074 0.000 1.063 130 D CA 0.514 54.483 54.000 -0.051 0.000 0.880 130 D CB 1.556 42.349 40.800 -0.012 0.000 1.457 130 D HN 0.417 nan 8.370 nan 0.000 0.475 131 G N 0.121 108.862 108.800 -0.098 0.000 2.198 131 G HA2 -0.211 3.752 3.960 0.005 0.000 0.260 131 G HA3 -0.211 3.752 3.960 0.005 0.000 0.260 131 G C -0.052 174.765 174.900 -0.139 0.000 1.025 131 G CA 0.221 45.287 45.100 -0.056 0.000 0.769 131 G HN 0.373 nan 8.290 nan 0.000 0.507 132 V N 0.061 119.782 119.914 -0.322 0.000 2.459 132 V HA 0.795 4.918 4.120 0.005 0.000 0.295 132 V C -0.305 175.482 176.094 -0.510 0.000 1.029 132 V CA -0.804 61.349 62.300 -0.243 0.000 0.874 132 V CB 1.374 33.151 31.823 -0.076 0.000 0.985 132 V HN 0.265 nan 8.190 nan 0.000 0.438 133 Y N 2.266 122.614 120.300 0.081 0.000 2.571 133 Y HA 0.624 5.177 4.550 0.005 0.000 0.341 133 Y C 0.007 175.930 175.900 0.039 0.000 1.076 133 Y CA -1.059 57.060 58.100 0.031 0.000 1.029 133 Y CB 2.175 40.621 38.460 -0.023 0.000 1.308 133 Y HN 0.764 nan 8.280 nan 0.000 0.461 134 E N -0.697 119.592 120.200 0.148 0.000 2.408 134 E HA 0.608 4.961 4.350 0.005 0.000 0.275 134 E C -1.050 175.518 176.600 -0.053 0.000 0.935 134 E CA -1.116 55.312 56.400 0.048 0.000 0.775 134 E CB 2.215 31.911 29.700 -0.006 0.000 1.277 134 E HN 0.549 nan 8.360 nan 0.000 0.455 135 T N -0.251 114.269 114.554 -0.056 0.000 2.729 135 T HA 0.369 4.722 4.350 0.005 0.000 0.298 135 T C 0.518 175.020 174.700 -0.331 0.000 1.013 135 T CA -0.568 61.461 62.100 -0.118 0.000 0.957 135 T CB 0.990 69.911 68.868 0.089 0.000 1.130 135 T HN 0.386 nan 8.240 nan 0.000 0.526 136 S N -0.644 114.771 115.700 -0.475 0.000 2.713 136 S HA 0.539 5.012 4.470 0.005 0.000 0.277 136 S C -0.479 173.752 174.600 -0.616 0.000 1.168 136 S CA -0.650 57.214 58.200 -0.560 0.000 0.994 136 S CB -0.008 62.932 63.200 -0.434 0.000 1.054 136 S HN 0.524 nan 8.310 nan 0.000 0.555 137 F N 1.530 121.277 119.950 -0.339 0.000 2.472 137 F HA 0.342 4.873 4.527 0.006 0.000 0.364 137 F C -0.001 175.697 175.800 -0.170 0.000 1.090 137 F CA -0.169 57.707 58.000 -0.207 0.000 1.188 137 F CB -0.126 38.697 39.000 -0.295 0.000 1.105 137 F HN 0.290 nan 8.300 nan 0.000 0.536 138 F N 2.472 122.452 119.950 0.048 0.000 2.379 138 F HA 0.480 5.009 4.527 0.005 0.000 0.332 138 F C 0.244 176.075 175.800 0.051 0.000 1.096 138 F CA -1.057 56.872 58.000 -0.117 0.000 1.105 138 F CB 0.956 39.535 39.000 -0.702 0.000 1.189 138 F HN 0.238 nan 8.300 nan 0.000 0.515 139 V N 0.778 120.840 119.914 0.246 0.000 2.732 139 V HA 0.492 4.615 4.120 0.005 0.000 0.297 139 V C -0.434 175.706 176.094 0.076 0.000 1.060 139 V CA -0.757 61.571 62.300 0.046 0.000 1.038 139 V CB 1.018 32.864 31.823 0.040 0.000 1.003 139 V HN 0.687 nan 8.190 nan 0.000 0.481 140 N N 2.819 121.490 118.700 -0.048 0.000 2.362 140 N HA 0.477 5.220 4.740 0.005 0.000 0.299 140 N C 0.891 176.312 175.510 -0.148 0.000 1.170 140 N CA -0.862 52.184 53.050 -0.007 0.000 0.825 140 N CB 1.889 40.381 38.487 0.009 0.000 1.299 140 N HN 0.571 nan 8.380 nan 0.000 0.502 141 R N 0.538 120.938 120.500 -0.167 0.000 2.139 141 R HA -0.138 4.205 4.340 0.005 0.000 0.243 141 R C 0.296 176.205 176.300 -0.653 0.000 1.145 141 R CA 1.305 57.224 56.100 -0.303 0.000 0.976 141 R CB -0.460 29.718 30.300 -0.203 0.000 0.866 141 R HN 0.654 nan 8.270 nan 0.000 0.449 142 D N -1.314 118.779 120.400 -0.512 0.000 2.325 142 D HA -0.096 4.547 4.640 0.005 0.000 0.225 142 D C -0.264 175.703 176.300 -0.555 0.000 1.096 142 D CA -0.432 53.223 54.000 -0.575 0.000 0.844 142 D CB -0.277 40.344 40.800 -0.298 0.000 0.925 142 D HN 0.159 nan 8.370 nan 0.000 0.513 143 Y N -0.549 119.611 120.300 -0.232 0.000 4.668 143 Y HA -0.293 4.260 4.550 0.005 0.000 0.234 143 Y C 0.845 176.466 175.900 -0.464 0.000 1.056 143 Y CA 0.172 58.069 58.100 -0.339 0.000 2.025 143 Y CB -2.839 35.479 38.460 -0.237 0.000 1.613 143 Y HN 0.307 nan 8.280 nan 0.000 0.653 144 S N -0.963 114.570 115.700 -0.278 0.000 2.719 144 S HA 0.904 5.377 4.470 0.005 0.000 0.285 144 S C -0.348 174.114 174.600 -0.231 0.000 1.137 144 S CA -0.585 57.565 58.200 -0.083 0.000 1.012 144 S CB 2.014 65.213 63.200 -0.001 0.000 1.134 144 S HN 0.094 nan 8.310 nan 0.000 0.544 145 F N -0.270 119.794 119.950 0.190 0.000 2.640 145 F HA 0.583 5.113 4.527 0.005 0.000 0.324 145 F C 0.408 176.357 175.800 0.249 0.000 1.077 145 F CA -0.744 57.381 58.000 0.209 0.000 0.965 145 F CB 1.657 40.773 39.000 0.193 0.000 1.351 145 F HN 0.860 nan 8.300 nan 0.000 0.487 146 H N 0.051 119.388 119.070 0.444 0.000 2.928 146 H HA 0.703 5.262 4.556 0.005 0.000 0.371 146 H C -1.848 173.694 175.328 0.357 0.000 1.186 146 H CA -1.034 55.149 56.048 0.225 0.000 1.134 146 H CB 2.811 32.608 29.762 0.060 0.000 1.824 146 H HN 0.692 nan 8.280 nan 0.000 0.554 147 K N 2.121 122.683 120.400 0.270 0.000 2.551 147 K HA 0.465 4.788 4.320 0.005 0.000 0.269 147 K C -2.076 174.659 176.600 0.226 0.000 0.949 147 K CA -0.738 55.667 56.287 0.197 0.000 0.849 147 K CB 2.442 34.853 32.500 -0.148 0.000 1.411 147 K HN 0.477 nan 8.250 nan 0.000 0.432 148 L N 1.276 122.682 121.223 0.305 0.000 2.386 148 L HA 0.482 4.825 4.340 0.005 0.000 0.271 148 L C -0.425 176.631 176.870 0.311 0.000 0.993 148 L CA -0.543 54.509 54.840 0.354 0.000 0.819 148 L CB 1.945 44.325 42.059 0.535 0.000 1.294 148 L HN 0.582 nan 8.230 nan 0.000 0.414 149 S N 1.046 116.948 115.700 0.336 0.000 2.503 149 S HA 0.757 5.230 4.470 0.005 0.000 0.301 149 S C -1.381 173.604 174.600 0.643 0.000 1.087 149 S CA -0.336 58.119 58.200 0.425 0.000 1.042 149 S CB 0.641 64.036 63.200 0.325 0.000 1.043 149 S HN 0.332 nan 8.310 nan 0.000 0.489 150 Y N 2.581 123.007 120.300 0.210 0.000 2.429 150 Y HA 0.704 5.257 4.550 0.005 0.000 0.342 150 Y C -0.421 175.337 175.900 -0.238 0.000 1.004 150 Y CA -1.233 56.867 58.100 0.001 0.000 1.075 150 Y CB 1.823 40.303 38.460 0.034 0.000 1.214 150 Y HN 0.591 nan 8.280 nan 0.000 0.455 151 L N 3.890 124.798 121.223 -0.525 0.000 2.446 151 L HA 0.540 4.883 4.340 0.005 0.000 0.268 151 L C -0.298 176.338 176.870 -0.390 0.000 0.975 151 L CA -0.489 53.904 54.840 -0.745 0.000 0.848 151 L CB 1.355 42.351 42.059 -1.771 0.000 1.225 151 L HN 0.682 nan 8.230 nan 0.000 0.410 152 T N 2.071 116.542 114.554 -0.139 0.000 2.884 152 T HA 0.642 4.995 4.350 0.005 0.000 0.298 152 T C -0.240 174.505 174.700 0.076 0.000 0.998 152 T CA -0.182 61.911 62.100 -0.011 0.000 1.124 152 T CB 0.493 69.367 68.868 0.009 0.000 0.931 152 T HN 0.606 nan 8.240 nan 0.000 0.531 153 F N 0.566 120.388 119.950 -0.213 0.000 2.741 153 F HA 0.720 5.250 4.527 0.005 0.000 0.313 153 F C -2.057 173.696 175.800 -0.079 0.000 1.153 153 F CA -2.257 55.656 58.000 -0.145 0.000 0.931 153 F CB 0.965 39.788 39.000 -0.295 0.000 1.335 153 F HN 0.388 nan 8.300 nan 0.000 0.460 154 I N 2.212 122.687 120.570 -0.159 0.000 2.390 154 I HA 0.367 4.540 4.170 0.005 0.000 0.283 154 I C -2.614 173.456 176.117 -0.079 0.000 1.016 154 I CA -2.353 58.803 61.300 -0.239 0.000 1.151 154 I CB 0.776 38.740 38.000 -0.059 0.000 1.293 154 I HN 0.352 nan 8.210 nan 0.000 0.458 155 P HA -0.001 nan 4.420 nan 0.000 0.260 155 P C -0.159 177.232 177.300 0.151 0.000 1.172 155 P CA 0.681 63.856 63.100 0.125 0.000 0.760 155 P CB 0.595 32.319 31.700 0.040 0.000 0.773 156 S N 1.556 117.397 115.700 0.234 0.000 2.533 156 S HA 0.270 4.743 4.470 0.005 0.000 0.271 156 S C 0.452 175.134 174.600 0.137 0.000 1.143 156 S CA -0.657 57.635 58.200 0.153 0.000 0.891 156 S CB 0.763 64.050 63.200 0.145 0.000 1.105 156 S HN 0.426 nan 8.310 nan 0.000 0.468 157 D N 1.802 122.252 120.400 0.085 0.000 2.263 157 D HA -0.108 4.535 4.640 0.005 0.000 0.208 157 D C 0.545 176.877 176.300 0.053 0.000 0.971 157 D CA 1.262 55.298 54.000 0.060 0.000 0.867 157 D CB -0.206 40.618 40.800 0.039 0.000 0.929 157 D HN 0.583 nan 8.370 nan 0.000 0.492 158 D N -0.860 119.575 120.400 0.058 0.000 2.643 158 D HA 0.135 4.779 4.640 0.005 0.000 0.244 158 D C -0.680 175.640 176.300 0.033 0.000 1.257 158 D CA -0.621 53.403 54.000 0.040 0.000 0.831 158 D CB -0.155 40.662 40.800 0.029 0.000 1.043 158 D HN -0.038 nan 8.370 nan 0.000 0.488 159 D N 0.621 121.056 120.400 0.059 0.000 2.505 159 D HA 0.296 4.939 4.640 0.005 0.000 0.249 159 D C -0.265 176.013 176.300 -0.035 0.000 1.082 159 D CA -0.463 53.532 54.000 -0.008 0.000 0.839 159 D CB 2.126 42.973 40.800 0.079 0.000 1.317 159 D HN -0.008 nan 8.370 nan 0.000 0.497 160 I N 2.159 122.615 120.570 -0.191 0.000 2.493 160 I HA 0.378 4.551 4.170 0.005 0.000 0.298 160 I C -0.557 175.368 176.117 -0.320 0.000 0.998 160 I CA -0.655 60.590 61.300 -0.090 0.000 1.137 160 I CB 0.880 38.918 38.000 0.064 0.000 1.310 160 I HN 0.270 nan 8.210 nan 0.000 0.445 161 Y N 2.865 123.194 120.300 0.049 0.000 2.477 161 Y HA 0.521 5.074 4.550 0.005 0.000 0.347 161 Y C -0.293 175.664 175.900 0.095 0.000 0.981 161 Y CA -0.805 57.356 58.100 0.103 0.000 1.033 161 Y CB 2.135 40.663 38.460 0.113 0.000 1.245 161 Y HN 0.424 nan 8.280 nan 0.000 0.455 162 D N 1.106 121.700 120.400 0.322 0.000 2.879 162 D HA 0.233 4.876 4.640 0.005 0.000 0.236 162 D C -1.463 174.862 176.300 0.041 0.000 1.171 162 D CA -0.341 53.773 54.000 0.189 0.000 0.868 162 D CB 2.692 43.587 40.800 0.158 0.000 1.598 162 D HN 0.564 nan 8.370 nan 0.000 0.497 163 c N 2.904 121.382 118.600 -0.202 0.000 2.255 163 c HA 0.433 5.006 4.570 0.005 0.000 0.326 163 c C 0.133 174.007 174.090 -0.359 0.000 1.258 163 c CA -0.549 55.380 56.329 -0.667 0.000 1.676 163 c CB -0.629 41.387 42.510 -0.822 0.000 2.314 163 c HN 0.495 nan 8.230 nan 0.000 0.509 164 K N 4.935 125.138 120.400 -0.328 0.000 2.183 164 K HA 0.688 5.011 4.320 0.005 0.000 0.274 164 K C -1.244 175.245 176.600 -0.185 0.000 1.009 164 K CA -0.438 55.742 56.287 -0.178 0.000 0.888 164 K CB 1.170 33.608 32.500 -0.103 0.000 1.078 164 K HN 0.625 nan 8.250 nan 0.000 0.459 165 V N 4.105 123.948 119.914 -0.120 0.000 2.444 165 V HA 0.261 4.384 4.120 0.005 0.000 0.294 165 V C -0.719 175.352 176.094 -0.038 0.000 1.022 165 V CA -0.744 61.501 62.300 -0.093 0.000 0.850 165 V CB 1.427 33.198 31.823 -0.088 0.000 0.992 165 V HN 0.844 nan 8.190 nan 0.000 0.426 166 E N 3.730 123.911 120.200 -0.031 0.000 2.145 166 E HA 0.617 4.970 4.350 0.005 0.000 0.270 166 E C -1.395 175.206 176.600 0.001 0.000 0.906 166 E CA -0.540 55.855 56.400 -0.008 0.000 0.761 166 E CB 1.369 31.052 29.700 -0.029 0.000 1.116 166 E HN 0.860 nan 8.360 nan 0.000 0.408 167 H N 2.685 121.704 119.070 -0.085 0.000 3.046 167 H HA 0.194 4.753 4.556 0.005 0.000 0.361 167 H C -0.233 175.095 175.328 -0.000 0.000 1.235 167 H CA -0.730 55.227 56.048 -0.153 0.000 1.146 167 H CB 0.638 30.338 29.762 -0.103 0.000 1.859 167 H HN 0.542 nan 8.280 nan 0.000 0.548 168 W N 2.053 123.118 121.300 -0.390 0.000 2.421 168 W HA 0.036 4.699 4.660 0.004 0.000 0.270 168 W C 1.740 178.295 176.519 0.060 0.000 1.233 168 W CA 1.332 58.580 57.345 -0.162 0.000 1.226 168 W CB -0.901 28.407 29.460 -0.254 0.000 1.121 168 W HN 0.781 nan 8.180 nan 0.000 0.579 169 G N -0.101 109.034 108.800 0.560 0.000 3.026 169 G HA2 0.234 4.197 3.960 0.005 0.000 0.208 169 G HA3 0.234 4.197 3.960 0.005 0.000 0.208 169 G C 0.230 175.265 174.900 0.226 0.000 1.169 169 G CA -0.130 45.197 45.100 0.377 0.000 0.788 169 G HN -0.010 nan 8.290 nan 0.000 0.533 170 L N -0.075 121.277 121.223 0.215 0.000 2.356 170 L HA 0.374 4.717 4.340 0.005 0.000 0.277 170 L C 1.110 178.044 176.870 0.107 0.000 0.996 170 L CA -0.811 54.105 54.840 0.128 0.000 0.822 170 L CB 2.280 44.402 42.059 0.105 0.000 1.256 170 L HN 0.035 nan 8.230 nan 0.000 0.413 171 E N 1.957 122.203 120.200 0.077 0.000 2.051 171 E HA -0.140 4.213 4.350 0.005 0.000 0.192 171 E C 0.063 176.696 176.600 0.054 0.000 0.991 171 E CA 1.677 58.113 56.400 0.060 0.000 0.799 171 E CB 0.356 30.082 29.700 0.043 0.000 0.748 171 E HN 0.551 nan 8.360 nan 0.000 0.449 172 E N -0.982 119.245 120.200 0.046 0.000 2.336 172 E HA 0.425 4.778 4.350 0.005 0.000 0.267 172 E C -2.607 174.013 176.600 0.033 0.000 0.906 172 E CA -2.667 53.754 56.400 0.036 0.000 0.781 172 E CB 1.712 31.427 29.700 0.025 0.000 1.261 172 E HN -0.092 nan 8.360 nan 0.000 0.436 173 P HA 0.055 nan 4.420 nan 0.000 0.268 173 P C -1.001 176.303 177.300 0.006 0.000 1.204 173 P CA -0.113 62.994 63.100 0.012 0.000 0.768 173 P CB 0.512 32.212 31.700 0.001 0.000 0.842 174 V N 5.002 124.915 119.914 -0.001 0.000 2.439 174 V HA 0.252 4.375 4.120 0.005 0.000 0.282 174 V C 0.324 176.408 176.094 -0.016 0.000 1.039 174 V CA -0.397 61.901 62.300 -0.003 0.000 0.913 174 V CB 0.911 32.732 31.823 -0.003 0.000 0.983 174 V HN 0.352 nan 8.190 nan 0.000 0.460 175 L N 4.699 125.923 121.223 0.002 0.000 2.287 175 L HA 0.543 4.886 4.340 0.005 0.000 0.287 175 L C -0.177 176.717 176.870 0.040 0.000 1.022 175 L CA -0.714 54.132 54.840 0.010 0.000 0.814 175 L CB 1.548 43.629 42.059 0.036 0.000 1.217 175 L HN 0.475 nan 8.230 nan 0.000 0.420 176 K N 2.559 122.975 120.400 0.026 0.000 2.292 176 K HA 0.256 4.579 4.320 0.005 0.000 0.270 176 K C -0.486 176.203 176.600 0.148 0.000 1.062 176 K CA -0.428 55.904 56.287 0.075 0.000 0.916 176 K CB 0.295 32.814 32.500 0.031 0.000 1.166 176 K HN 0.365 nan 8.250 nan 0.000 0.458 177 H N 2.198 121.333 119.070 0.108 0.000 2.607 177 H HA 0.444 5.003 4.556 0.005 0.000 0.367 177 H C -1.388 174.108 175.328 0.280 0.000 1.181 177 H CA 0.539 56.683 56.048 0.161 0.000 1.402 177 H CB 0.558 30.378 29.762 0.096 0.000 1.474 177 H HN 0.675 nan 8.280 nan 0.000 0.596 178 W N 2.934 123.834 121.300 -0.666 0.000 3.573 178 W HA 0.337 5.000 4.660 0.005 0.000 0.306 178 W C -1.842 174.453 176.519 -0.372 0.000 1.227 178 W CA -0.407 56.740 57.345 -0.331 0.000 1.212 178 W CB 1.362 30.757 29.460 -0.109 0.000 1.331 178 W HN 0.644 nan 8.180 nan 0.000 0.524 179 E N 5.688 125.296 120.200 -0.988 0.000 2.331 179 E HA 0.358 4.711 4.350 0.005 0.000 0.275 179 E C -2.113 173.792 176.600 -1.157 0.000 0.895 179 E CA -1.763 54.194 56.400 -0.738 0.000 0.753 179 E CB 2.709 32.258 29.700 -0.250 0.000 1.216 179 E HN 0.176 nan 8.360 nan 0.000 0.434 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.838 63.100 -0.436 0.000 0.800 180 P CB 0.000 31.707 31.700 0.011 0.000 0.726