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 3mfc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDTTITQNQ TGYDNGYFYS FWTDAPGTVS MTLHSGGSYS TSWRNTGLFL DATA SEQUENCE AGKGWSTGGR RTVTYNASFN PSGNARLTLY GWTRNPLVSY HIVESWGTYR DATA SEQUENCE PTGTYKGTVT TDGGTYDIYE TWRYNXXXXX XXRTYQQFWS VRQQKRTSGT DATA SEQUENCE ITIGNHFDAW ARAGMNLGSH DYQIMATEGY QSSGSSTVSI SEGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.736 114.964 115.700 -0.001 0.000 5.309 2 S HA 0.028 4.500 4.470 0.003 0.000 0.106 2 S C 0.049 174.647 174.600 -0.004 0.000 1.057 2 S CA -0.146 58.055 58.200 0.000 0.000 1.384 2 S CB -0.461 62.743 63.200 0.006 0.000 1.547 2 S HN 0.328 nan 8.310 nan 0.000 0.431 3 D N 2.567 122.972 120.400 0.008 0.000 2.419 3 D HA 0.362 5.003 4.640 0.003 0.000 0.236 3 D C -0.118 176.150 176.300 -0.053 0.000 1.165 3 D CA 1.128 55.124 54.000 -0.007 0.000 0.882 3 D CB 0.589 41.422 40.800 0.054 0.000 1.201 3 D HN 0.169 nan 8.370 nan 0.000 0.443 4 T N 1.064 115.552 114.554 -0.111 0.000 2.841 4 T HA 0.455 4.807 4.350 0.003 0.000 0.283 4 T C -0.200 174.388 174.700 -0.186 0.000 1.000 4 T CA -0.640 61.379 62.100 -0.135 0.000 0.977 4 T CB 1.465 70.237 68.868 -0.159 0.000 0.979 4 T HN 0.106 nan 8.240 nan 0.000 0.446 5 T N 3.899 118.354 114.554 -0.164 0.000 2.794 5 T HA 0.679 5.030 4.350 0.003 0.000 0.280 5 T C 0.087 174.648 174.700 -0.232 0.000 0.987 5 T CA -0.601 61.379 62.100 -0.200 0.000 0.993 5 T CB 0.249 69.031 68.868 -0.143 0.000 0.939 5 T HN 0.593 nan 8.240 nan 0.000 0.449 6 I N 0.173 120.537 120.570 -0.344 0.000 2.740 6 I HA 0.761 4.933 4.170 0.003 0.000 0.303 6 I C 0.646 176.435 176.117 -0.548 0.000 1.044 6 I CA -0.985 60.079 61.300 -0.393 0.000 1.064 6 I CB 2.480 40.232 38.000 -0.412 0.000 1.249 6 I HN 0.650 nan 8.210 nan 0.000 0.433 7 T N -0.784 113.544 114.554 -0.376 0.000 3.080 7 T HA 0.164 4.515 4.350 0.003 0.000 0.280 7 T C 0.232 174.950 174.700 0.030 0.000 0.926 7 T CA -0.145 61.812 62.100 -0.239 0.000 0.883 7 T CB -0.057 68.753 68.868 -0.097 0.000 1.194 7 T HN 0.837 nan 8.240 nan 0.000 0.541 8 Q N 1.492 121.308 119.800 0.027 0.000 2.309 8 Q HA 0.501 4.842 4.340 0.003 0.000 0.264 8 Q C -1.249 174.932 176.000 0.302 0.000 1.008 8 Q CA -0.932 54.965 55.803 0.155 0.000 0.853 8 Q CB 1.085 29.860 28.738 0.062 0.000 1.314 8 Q HN -0.047 nan 8.270 nan 0.000 0.448 9 N N 3.452 122.291 118.700 0.231 0.000 2.359 9 N HA -0.037 4.705 4.740 0.003 0.000 0.261 9 N C -0.860 174.764 175.510 0.191 0.000 1.267 9 N CA 0.795 53.962 53.050 0.196 0.000 0.864 9 N CB 0.337 38.858 38.487 0.058 0.000 1.063 9 N HN 0.717 nan 8.380 nan 0.000 0.474 10 Q N -1.276 118.643 119.800 0.198 0.000 2.776 10 Q HA 0.520 4.862 4.340 0.003 0.000 0.289 10 Q C -1.486 174.462 176.000 -0.086 0.000 0.912 10 Q CA -1.074 54.775 55.803 0.076 0.000 0.789 10 Q CB 0.919 29.711 28.738 0.090 0.000 1.498 10 Q HN 0.505 nan 8.270 nan 0.000 0.408 11 T N -2.179 112.218 114.554 -0.261 0.000 2.901 11 T HA 0.968 5.320 4.350 0.003 0.000 0.293 11 T C 0.140 174.339 174.700 -0.835 0.000 1.084 11 T CA -0.073 61.605 62.100 -0.704 0.000 1.008 11 T CB 1.960 70.595 68.868 -0.389 0.000 1.170 11 T HN 1.315 nan 8.240 nan 0.000 0.509 12 G N -0.268 107.680 108.800 -1.420 0.000 2.348 12 G HA2 0.486 4.448 3.960 0.003 0.000 0.296 12 G HA3 0.486 4.448 3.960 0.003 0.000 0.296 12 G C -2.458 171.892 174.900 -0.917 0.000 1.258 12 G CA -0.933 43.671 45.100 -0.827 0.000 0.868 12 G HN 0.732 nan 8.290 nan 0.000 0.488 13 Y N 0.155 120.482 120.300 0.045 0.000 2.376 13 Y HA 0.625 5.176 4.550 0.003 0.000 0.340 13 Y C -0.666 175.393 175.900 0.264 0.000 0.965 13 Y CA -0.589 57.616 58.100 0.175 0.000 1.078 13 Y CB 2.683 41.223 38.460 0.133 0.000 1.193 13 Y HN 0.609 nan 8.280 nan 0.000 0.452 14 D N 1.643 122.259 120.400 0.359 0.000 2.696 14 D HA 0.317 4.958 4.640 0.003 0.000 0.251 14 D C -0.757 175.647 176.300 0.174 0.000 1.188 14 D CA -0.403 53.696 54.000 0.164 0.000 0.876 14 D CB 0.555 41.289 40.800 -0.110 0.000 1.334 14 D HN 0.662 nan 8.370 nan 0.000 0.540 15 N N 3.024 121.809 118.700 0.142 0.000 2.725 15 N HA -0.226 4.516 4.740 0.003 0.000 0.249 15 N C 0.870 176.521 175.510 0.234 0.000 1.103 15 N CA 0.847 53.991 53.050 0.156 0.000 0.707 15 N CB -0.727 37.839 38.487 0.132 0.000 1.043 15 N HN 0.830 nan 8.380 nan 0.000 0.553 16 G N -2.588 106.334 108.800 0.203 0.000 2.176 16 G HA2 -0.351 3.611 3.960 0.003 0.000 0.253 16 G HA3 -0.351 3.611 3.960 0.003 0.000 0.253 16 G C -0.329 174.591 174.900 0.034 0.000 0.979 16 G CA 0.438 45.612 45.100 0.123 0.000 0.641 16 G HN 0.453 nan 8.290 nan 0.000 0.530 17 Y N -0.714 119.665 120.300 0.130 0.000 2.429 17 Y HA 0.645 5.197 4.550 0.003 0.000 0.342 17 Y C 0.387 176.368 175.900 0.136 0.000 1.004 17 Y CA -1.566 56.569 58.100 0.058 0.000 1.075 17 Y CB 1.160 39.576 38.460 -0.073 0.000 1.214 17 Y HN 0.172 nan 8.280 nan 0.000 0.455 18 F N 5.022 124.987 119.950 0.026 0.000 2.563 18 F HA 0.272 4.800 4.527 0.002 0.000 0.363 18 F C -0.668 175.049 175.800 -0.138 0.000 1.123 18 F CA -0.471 57.363 58.000 -0.276 0.000 1.307 18 F CB 0.060 38.890 39.000 -0.284 0.000 1.115 18 F HN 0.410 nan 8.300 nan 0.000 0.592 19 Y N 1.959 121.474 120.300 -1.309 0.000 2.581 19 Y HA 0.669 5.220 4.550 0.003 0.000 0.345 19 Y C -1.271 173.871 175.900 -1.263 0.000 1.036 19 Y CA -1.334 56.179 58.100 -0.979 0.000 1.042 19 Y CB 1.314 39.456 38.460 -0.529 0.000 1.289 19 Y HN 0.582 nan 8.280 nan 0.000 0.471 20 S N 2.644 117.921 115.700 -0.706 0.000 2.541 20 S HA 0.739 5.211 4.470 0.003 0.000 0.280 20 S C -2.237 172.340 174.600 -0.038 0.000 1.112 20 S CA -0.531 57.372 58.200 -0.496 0.000 0.925 20 S CB 0.985 63.853 63.200 -0.553 0.000 1.067 20 S HN 0.728 nan 8.310 nan 0.000 0.479 21 F N 4.591 124.499 119.950 -0.071 0.000 2.557 21 F HA 0.768 5.297 4.527 0.002 0.000 0.316 21 F C -1.704 174.178 175.800 0.136 0.000 1.141 21 F CA -0.628 57.391 58.000 0.031 0.000 0.922 21 F CB 1.272 40.286 39.000 0.024 0.000 1.194 21 F HN 0.752 nan 8.300 nan 0.000 0.443 22 W N 6.446 127.309 121.300 -0.728 0.000 3.274 22 W HA 0.600 5.261 4.660 0.002 0.000 0.327 22 W C -1.803 174.376 176.519 -0.565 0.000 1.172 22 W CA -0.491 56.544 57.345 -0.517 0.000 1.217 22 W CB 2.037 31.351 29.460 -0.243 0.000 1.376 22 W HN 0.734 nan 8.180 nan 0.000 0.507 23 T N 3.199 116.907 114.554 -1.410 0.000 2.868 23 T HA 0.206 4.558 4.350 0.003 0.000 0.306 23 T C -0.211 173.575 174.700 -1.524 0.000 1.224 23 T CA -0.263 61.082 62.100 -1.258 0.000 1.012 23 T CB 1.270 69.787 68.868 -0.585 0.000 1.221 23 T HN 0.512 nan 8.240 nan 0.000 0.499 24 D N 1.316 121.081 120.400 -1.058 0.000 2.342 24 D HA 0.337 4.979 4.640 0.003 0.000 0.221 24 D C 0.393 176.550 176.300 -0.239 0.000 1.101 24 D CA -0.218 53.472 54.000 -0.517 0.000 0.837 24 D CB 0.161 40.851 40.800 -0.184 0.000 0.938 24 D HN 0.519 nan 8.370 nan 0.000 0.508 25 A N 1.467 124.151 122.820 -0.225 0.000 3.258 25 A HA 0.435 4.757 4.320 0.003 0.000 0.318 25 A C -2.683 174.853 177.584 -0.079 0.000 0.990 25 A CA -1.180 50.802 52.037 -0.092 0.000 0.885 25 A CB 0.484 19.470 19.000 -0.023 0.000 1.090 25 A HN -0.007 nan 8.150 nan 0.000 0.479 26 P HA 0.259 nan 4.420 nan 0.000 0.266 26 P C 1.034 178.329 177.300 -0.008 0.000 1.195 26 P CA 1.864 64.941 63.100 -0.039 0.000 0.768 26 P CB 0.993 32.670 31.700 -0.039 0.000 0.838 27 G N 2.173 110.981 108.800 0.014 0.000 2.194 27 G HA2 -0.251 3.711 3.960 0.003 0.000 0.236 27 G HA3 -0.251 3.711 3.960 0.003 0.000 0.236 27 G C 0.618 175.528 174.900 0.018 0.000 0.987 27 G CA 0.495 45.601 45.100 0.010 0.000 0.635 27 G HN 0.753 nan 8.290 nan 0.000 0.520 28 T N -2.834 111.737 114.554 0.028 0.000 3.040 28 T HA 0.607 4.959 4.350 0.003 0.000 0.266 28 T C 0.358 175.099 174.700 0.069 0.000 1.005 28 T CA 0.688 62.816 62.100 0.048 0.000 0.906 28 T CB 1.274 70.178 68.868 0.060 0.000 1.082 28 T HN 1.569 nan 8.240 nan 0.000 0.531 29 V N 1.637 121.582 119.914 0.053 0.000 2.932 29 V HA 0.797 4.918 4.120 0.003 0.000 0.307 29 V C -1.573 174.591 176.094 0.116 0.000 1.147 29 V CA -0.069 62.248 62.300 0.029 0.000 0.951 29 V CB 2.281 33.957 31.823 -0.244 0.000 1.031 29 V HN 0.709 nan 8.190 nan 0.000 0.426 30 S N 6.255 121.980 115.700 0.042 0.000 2.651 30 S HA 0.838 5.310 4.470 0.003 0.000 0.279 30 S C -0.921 173.593 174.600 -0.144 0.000 1.148 30 S CA -0.798 57.322 58.200 -0.132 0.000 0.837 30 S CB 2.093 65.215 63.200 -0.129 0.000 1.138 30 S HN 1.254 nan 8.310 nan 0.000 0.478 31 M N 1.641 121.004 119.600 -0.395 0.000 2.327 31 M HA 0.519 5.000 4.480 0.003 0.000 0.298 31 M C -1.718 174.423 176.300 -0.266 0.000 1.065 31 M CA -0.106 55.054 55.300 -0.234 0.000 0.916 31 M CB 2.226 34.629 32.600 -0.327 0.000 1.630 31 M HN 0.840 nan 8.290 nan 0.000 0.442 32 T N 5.510 119.948 114.554 -0.193 0.000 2.779 32 T HA 0.550 4.901 4.350 0.003 0.000 0.280 32 T C -0.637 173.780 174.700 -0.471 0.000 0.987 32 T CA -0.532 61.390 62.100 -0.296 0.000 0.966 32 T CB 0.944 69.685 68.868 -0.211 0.000 0.933 32 T HN 0.574 nan 8.240 nan 0.000 0.442 33 L N 4.480 125.446 121.223 -0.428 0.000 2.257 33 L HA 0.476 4.818 4.340 0.003 0.000 0.290 33 L C 0.365 177.054 176.870 -0.301 0.000 1.044 33 L CA -0.723 53.885 54.840 -0.385 0.000 0.810 33 L CB 0.422 42.232 42.059 -0.414 0.000 1.193 33 L HN 0.719 nan 8.230 nan 0.000 0.425 34 H N 0.287 119.338 119.070 -0.033 0.000 2.530 34 H HA 0.371 4.929 4.556 0.003 0.000 0.342 34 H C 0.164 175.478 175.328 -0.024 0.000 1.312 34 H CA -0.938 55.092 56.048 -0.030 0.000 1.376 34 H CB 1.024 30.769 29.762 -0.028 0.000 1.692 34 H HN 0.520 nan 8.280 nan 0.000 0.622 35 S N 0.296 116.077 115.700 0.135 0.000 2.566 35 S HA 0.211 4.682 4.470 0.003 0.000 0.280 35 S C 1.034 175.670 174.600 0.060 0.000 1.343 35 S CA 0.349 58.596 58.200 0.080 0.000 1.036 35 S CB 0.278 63.513 63.200 0.058 0.000 0.866 35 S HN 0.987 nan 8.310 nan 0.000 0.526 36 G N 2.117 110.972 108.800 0.090 0.000 2.596 36 G HA2 -0.226 3.736 3.960 0.003 0.000 0.295 36 G HA3 -0.226 3.736 3.960 0.003 0.000 0.295 36 G C 0.611 175.365 174.900 -0.243 0.000 1.240 36 G CA -0.031 45.120 45.100 0.083 0.000 0.985 36 G HN 1.444 nan 8.290 nan 0.000 0.555 37 G N -0.037 108.339 108.800 -0.706 0.000 3.496 37 G HA2 0.499 4.460 3.960 0.003 0.000 0.273 37 G HA3 0.499 4.460 3.960 0.003 0.000 0.273 37 G C 0.283 174.967 174.900 -0.360 0.000 1.279 37 G CA 1.246 45.643 45.100 -1.172 0.000 1.041 37 G HN 0.914 nan 8.290 nan 0.000 0.539 38 S N -0.394 115.233 115.700 -0.122 0.000 2.537 38 S HA 0.781 5.253 4.470 0.003 0.000 0.301 38 S C -0.936 173.764 174.600 0.167 0.000 1.092 38 S CA -0.562 57.657 58.200 0.032 0.000 1.048 38 S CB 1.345 64.587 63.200 0.069 0.000 1.053 38 S HN 0.519 nan 8.310 nan 0.000 0.501 39 Y N -1.378 118.963 120.300 0.068 0.000 2.670 39 Y HA 0.826 5.378 4.550 0.004 0.000 0.334 39 Y C -0.794 175.129 175.900 0.038 0.000 1.185 39 Y CA -1.046 56.978 58.100 -0.127 0.000 1.053 39 Y CB 0.644 39.020 38.460 -0.140 0.000 1.298 39 Y HN 0.452 nan 8.280 nan 0.000 0.459 40 S N 0.443 116.148 115.700 0.008 0.000 2.600 40 S HA 0.816 5.288 4.470 0.003 0.000 0.300 40 S C -0.813 173.955 174.600 0.281 0.000 1.087 40 S CA -0.425 57.864 58.200 0.150 0.000 0.965 40 S CB 1.897 65.237 63.200 0.234 0.000 1.089 40 S HN 0.957 nan 8.310 nan 0.000 0.496 41 T N -1.436 113.319 114.554 0.334 0.000 2.916 41 T HA 0.823 5.175 4.350 0.003 0.000 0.292 41 T C -0.730 174.157 174.700 0.311 0.000 1.064 41 T CA -0.813 61.498 62.100 0.351 0.000 1.011 41 T CB 1.741 70.906 68.868 0.495 0.000 1.152 41 T HN 0.445 nan 8.240 nan 0.000 0.510 42 S N 0.790 116.639 115.700 0.247 0.000 2.572 42 S HA 0.742 5.214 4.470 0.003 0.000 0.274 42 S C -1.989 172.740 174.600 0.215 0.000 1.150 42 S CA -0.960 57.323 58.200 0.139 0.000 0.944 42 S CB 0.666 63.879 63.200 0.022 0.000 1.071 42 S HN 0.959 nan 8.310 nan 0.000 0.479 43 W N 2.980 124.232 121.300 -0.080 0.000 3.107 43 W HA 0.864 5.525 4.660 0.002 0.000 0.331 43 W C -1.083 175.422 176.519 -0.024 0.000 1.204 43 W CA -1.015 56.270 57.345 -0.101 0.000 1.184 43 W CB 1.003 30.357 29.460 -0.177 0.000 1.421 43 W HN 0.690 nan 8.180 nan 0.000 0.544 44 R N 2.482 123.068 120.500 0.145 0.000 2.512 44 R HA 0.318 4.659 4.340 0.003 0.000 0.291 44 R C -0.739 175.618 176.300 0.096 0.000 1.097 44 R CA -0.726 55.397 56.100 0.039 0.000 0.940 44 R CB 0.293 30.588 30.300 -0.008 0.000 1.198 44 R HN 0.764 nan 8.270 nan 0.000 0.429 45 N N 1.186 119.947 118.700 0.102 0.000 2.705 45 N HA -0.248 4.493 4.740 0.003 0.000 0.255 45 N C -0.618 174.956 175.510 0.107 0.000 1.008 45 N CA 1.303 54.404 53.050 0.085 0.000 0.742 45 N CB -0.437 38.074 38.487 0.039 0.000 0.906 45 N HN 0.639 nan 8.380 nan 0.000 0.541 46 T N -1.794 112.875 114.554 0.193 0.000 2.814 46 T HA 0.642 4.994 4.350 0.003 0.000 0.284 46 T C 1.306 176.065 174.700 0.098 0.000 0.998 46 T CA 0.046 62.252 62.100 0.177 0.000 0.935 46 T CB 1.188 70.234 68.868 0.297 0.000 1.167 46 T HN 0.350 nan 8.240 nan 0.000 0.545 47 G N 0.052 108.915 108.800 0.105 0.000 3.198 47 G HA2 0.497 4.459 3.960 0.003 0.000 0.203 47 G HA3 0.497 4.459 3.960 0.003 0.000 0.203 47 G C -0.718 174.320 174.900 0.229 0.000 1.950 47 G CA -0.436 44.734 45.100 0.117 0.000 0.798 47 G HN 0.627 nan 8.290 nan 0.000 0.720 48 L N 0.889 122.252 121.223 0.233 0.000 2.325 48 L HA 0.672 5.014 4.340 0.003 0.000 0.278 48 L C -0.883 176.101 176.870 0.190 0.000 1.023 48 L CA -0.813 54.186 54.840 0.265 0.000 0.811 48 L CB 1.818 44.085 42.059 0.347 0.000 1.249 48 L HN 0.578 nan 8.230 nan 0.000 0.431 49 F N 2.429 122.392 119.950 0.021 0.000 2.686 49 F HA 0.808 5.336 4.527 0.002 0.000 0.311 49 F C -1.847 173.939 175.800 -0.024 0.000 1.128 49 F CA -1.149 56.811 58.000 -0.066 0.000 0.946 49 F CB 1.574 40.416 39.000 -0.263 0.000 1.336 49 F HN 0.265 nan 8.300 nan 0.000 0.457 50 L N 2.299 123.601 121.223 0.132 0.000 2.505 50 L HA 0.905 5.246 4.340 0.003 0.000 0.266 50 L C -1.570 175.342 176.870 0.070 0.000 0.954 50 L CA -0.489 54.326 54.840 -0.041 0.000 0.852 50 L CB 1.773 43.699 42.059 -0.220 0.000 1.282 50 L HN 1.223 nan 8.230 nan 0.000 0.403 51 A N 3.119 126.015 122.820 0.127 0.000 2.515 51 A HA 1.013 5.335 4.320 0.003 0.000 0.298 51 A C -0.603 176.892 177.584 -0.148 0.000 1.059 51 A CA 0.092 52.170 52.037 0.069 0.000 0.698 51 A CB 1.934 21.100 19.000 0.278 0.000 1.289 51 A HN 0.987 nan 8.150 nan 0.000 0.404 52 G N 0.374 108.949 108.800 -0.374 0.000 2.451 52 G HA2 0.544 4.505 3.960 0.003 0.000 0.292 52 G HA3 0.544 4.505 3.960 0.003 0.000 0.292 52 G C -1.734 172.888 174.900 -0.463 0.000 1.427 52 G CA -0.739 44.001 45.100 -0.601 0.000 0.792 52 G HN 0.673 nan 8.290 nan 0.000 0.498 53 K N -0.775 119.490 120.400 -0.225 0.000 2.267 53 K HA 0.806 5.127 4.320 0.003 0.000 0.246 53 K C 0.250 176.850 176.600 0.001 0.000 0.954 53 K CA -0.033 56.215 56.287 -0.066 0.000 0.824 53 K CB 2.294 34.789 32.500 -0.008 0.000 1.167 53 K HN 1.119 nan 8.250 nan 0.000 0.431 54 G N 0.881 109.654 108.800 -0.045 0.000 2.600 54 G HA2 0.143 4.105 3.960 0.003 0.000 0.072 54 G HA3 0.143 4.105 3.960 0.003 0.000 0.072 54 G C -1.792 172.821 174.900 -0.478 0.000 1.051 54 G CA -0.650 44.231 45.100 -0.365 0.000 1.230 54 G HN 0.472 nan 8.290 nan 0.000 0.547 55 W N 1.184 122.696 121.300 0.353 0.000 2.915 55 W HA 0.465 5.126 4.660 0.002 0.000 0.337 55 W C 1.141 177.587 176.519 -0.121 0.000 1.102 55 W CA 0.122 57.576 57.345 0.182 0.000 1.224 55 W CB 2.015 31.541 29.460 0.109 0.000 1.416 55 W HN 0.693 nan 8.180 nan 0.000 0.503 56 S N 0.093 115.699 115.700 -0.156 0.000 2.453 56 S HA -0.024 4.448 4.470 0.003 0.000 0.231 56 S C 0.599 175.055 174.600 -0.240 0.000 1.005 56 S CA 0.811 58.605 58.200 -0.677 0.000 0.949 56 S CB -0.130 62.801 63.200 -0.448 0.000 0.774 56 S HN 0.328 nan 8.310 nan 0.000 0.510 57 T N 2.126 116.674 114.554 -0.011 0.000 2.833 57 T HA 0.641 4.993 4.350 0.003 0.000 0.297 57 T C 0.343 175.067 174.700 0.039 0.000 1.015 57 T CA -0.511 61.584 62.100 -0.008 0.000 0.963 57 T CB 1.328 70.189 68.868 -0.012 0.000 0.955 57 T HN 0.379 nan 8.240 nan 0.000 0.449 58 G N 1.471 110.291 108.800 0.034 0.000 2.599 58 G HA2 0.665 4.627 3.960 0.003 0.000 0.264 58 G HA3 0.665 4.627 3.960 0.003 0.000 0.264 58 G C 0.198 174.917 174.900 -0.301 0.000 1.200 58 G CA 0.014 45.097 45.100 -0.027 0.000 0.896 58 G HN 0.967 nan 8.290 nan 0.000 0.536 59 G N -1.032 107.553 108.800 -0.359 0.000 2.578 59 G HA2 0.336 4.298 3.960 0.003 0.000 0.302 59 G HA3 0.336 4.298 3.960 0.003 0.000 0.302 59 G C 0.293 175.027 174.900 -0.277 0.000 1.243 59 G CA -0.735 44.151 45.100 -0.357 0.000 0.843 59 G HN 0.473 nan 8.290 nan 0.000 0.486 60 R N 0.358 120.711 120.500 -0.244 0.000 2.313 60 R HA 0.094 4.436 4.340 0.003 0.000 0.199 60 R C 0.799 176.877 176.300 -0.371 0.000 0.958 60 R CA -0.116 55.761 56.100 -0.370 0.000 1.047 60 R CB -0.123 30.049 30.300 -0.212 0.000 0.955 60 R HN 0.512 nan 8.270 nan 0.000 0.481 61 R N 1.073 121.362 120.500 -0.352 0.000 2.538 61 R HA -0.016 4.326 4.340 0.003 0.000 0.273 61 R C -0.534 175.595 176.300 -0.285 0.000 0.967 61 R CA 0.352 56.254 56.100 -0.330 0.000 1.101 61 R CB -0.226 29.787 30.300 -0.478 0.000 0.908 61 R HN -0.251 nan 8.270 nan 0.000 0.411 62 T N 2.972 117.409 114.554 -0.196 0.000 2.870 62 T HA 0.335 4.687 4.350 0.003 0.000 0.300 62 T C 0.333 174.992 174.700 -0.069 0.000 0.989 62 T CA -0.472 61.556 62.100 -0.120 0.000 1.139 62 T CB 0.932 69.754 68.868 -0.077 0.000 0.920 62 T HN 0.536 nan 8.240 nan 0.000 0.537 63 V N 0.891 120.812 119.914 0.011 0.000 3.074 63 V HA 0.918 5.039 4.120 0.003 0.000 0.314 63 V C -0.353 175.858 176.094 0.196 0.000 1.117 63 V CA -0.845 61.534 62.300 0.131 0.000 1.014 63 V CB 2.337 34.295 31.823 0.225 0.000 1.057 63 V HN 0.772 nan 8.190 nan 0.000 0.438 64 T N 2.625 117.323 114.554 0.241 0.000 2.893 64 T HA 0.771 5.122 4.350 0.003 0.000 0.293 64 T C -1.233 173.623 174.700 0.260 0.000 1.027 64 T CA -0.273 61.945 62.100 0.198 0.000 0.988 64 T CB 1.408 70.334 68.868 0.096 0.000 1.043 64 T HN 1.113 nan 8.240 nan 0.000 0.461 65 Y N 0.950 121.321 120.300 0.117 0.000 2.605 65 Y HA 0.880 5.433 4.550 0.005 0.000 0.343 65 Y C -0.960 174.983 175.900 0.071 0.000 1.036 65 Y CA -1.260 56.901 58.100 0.102 0.000 1.065 65 Y CB 1.613 40.146 38.460 0.122 0.000 1.288 65 Y HN 0.525 nan 8.280 nan 0.000 0.481 66 N N 0.881 119.618 118.700 0.061 0.000 2.287 66 N HA 0.763 5.505 4.740 0.003 0.000 0.289 66 N C -2.035 173.564 175.510 0.148 0.000 1.066 66 N CA -0.228 52.813 53.050 -0.016 0.000 0.841 66 N CB 2.379 40.845 38.487 -0.036 0.000 1.599 66 N HN 1.172 nan 8.380 nan 0.000 0.476 67 A N 1.207 124.127 122.820 0.165 0.000 2.515 67 A HA 0.728 5.050 4.320 0.003 0.000 0.298 67 A C -1.148 176.530 177.584 0.156 0.000 1.059 67 A CA -0.642 51.503 52.037 0.179 0.000 0.698 67 A CB 1.258 20.412 19.000 0.256 0.000 1.289 67 A HN 0.494 nan 8.150 nan 0.000 0.404 68 S N 0.894 116.682 115.700 0.148 0.000 2.429 68 S HA 0.577 5.049 4.470 0.003 0.000 0.302 68 S C -1.039 173.731 174.600 0.284 0.000 1.115 68 S CA -0.128 58.169 58.200 0.160 0.000 1.095 68 S CB 0.183 63.437 63.200 0.090 0.000 0.987 68 S HN 0.617 nan 8.310 nan 0.000 0.474 69 F N 4.295 124.302 119.950 0.094 0.000 2.500 69 F HA 0.460 4.988 4.527 0.002 0.000 0.349 69 F C -0.387 175.488 175.800 0.125 0.000 1.127 69 F CA -0.558 57.530 58.000 0.146 0.000 0.998 69 F CB 0.782 39.879 39.000 0.161 0.000 1.237 69 F HN 0.435 nan 8.300 nan 0.000 0.439 70 N N 7.549 126.111 118.700 -0.230 0.000 2.813 70 N HA 0.238 4.980 4.740 0.003 0.000 0.282 70 N C -2.926 172.384 175.510 -0.334 0.000 1.748 70 N CA -1.082 51.813 53.050 -0.257 0.000 0.860 70 N CB 1.055 39.451 38.487 -0.151 0.000 1.204 70 N HN 0.332 nan 8.380 nan 0.000 0.490 71 P HA 0.276 nan 4.420 nan 0.000 0.285 71 P C 0.645 177.884 177.300 -0.102 0.000 1.259 71 P CA -0.145 62.879 63.100 -0.126 0.000 0.794 71 P CB 1.609 33.255 31.700 -0.091 0.000 0.940 72 S N 1.659 117.322 115.700 -0.062 0.000 2.329 72 S HA 0.030 4.502 4.470 0.003 0.000 0.215 72 S C 1.464 176.093 174.600 0.048 0.000 1.031 72 S CA 1.476 59.659 58.200 -0.030 0.000 0.985 72 S CB -0.711 62.459 63.200 -0.050 0.000 0.917 72 S HN 0.708 nan 8.310 nan 0.000 0.441 73 G N 1.499 110.385 108.800 0.142 0.000 3.374 73 G HA2 0.255 4.216 3.960 0.003 0.000 0.200 73 G HA3 0.255 4.216 3.960 0.003 0.000 0.200 73 G C -0.284 174.765 174.900 0.249 0.000 1.801 73 G CA -0.332 44.870 45.100 0.171 0.000 0.842 73 G HN 0.343 nan 8.290 nan 0.000 0.688 74 N N 1.312 120.208 118.700 0.326 0.000 2.406 74 N HA 0.566 5.308 4.740 0.003 0.000 0.251 74 N C -0.502 175.215 175.510 0.344 0.000 1.069 74 N CA 0.177 53.463 53.050 0.394 0.000 0.947 74 N CB 0.803 39.562 38.487 0.453 0.000 1.111 74 N HN 0.657 nan 8.380 nan 0.000 0.497 75 A N 3.433 126.482 122.820 0.383 0.000 2.610 75 A HA 0.779 5.101 4.320 0.003 0.000 0.291 75 A C -0.958 176.979 177.584 0.588 0.000 1.086 75 A CA -0.771 51.495 52.037 0.382 0.000 0.677 75 A CB 1.445 20.722 19.000 0.462 0.000 1.278 75 A HN 0.636 nan 8.150 nan 0.000 0.414 76 R N -0.629 120.173 120.500 0.503 0.000 2.740 76 R HA 0.618 4.959 4.340 0.003 0.000 0.273 76 R C -1.932 174.398 176.300 0.050 0.000 0.998 76 R CA -0.854 55.485 56.100 0.399 0.000 0.900 76 R CB 2.246 32.742 30.300 0.326 0.000 1.223 76 R HN 0.578 nan 8.270 nan 0.000 0.466 77 L N 1.036 122.059 121.223 -0.333 0.000 2.294 77 L HA 0.532 4.873 4.340 0.003 0.000 0.283 77 L C -1.298 175.501 176.870 -0.118 0.000 1.015 77 L CA 0.398 54.956 54.840 -0.469 0.000 0.831 77 L CB 1.858 43.341 42.059 -0.960 0.000 1.217 77 L HN 0.585 nan 8.230 nan 0.000 0.420 78 T N 5.764 120.315 114.554 -0.004 0.000 2.993 78 T HA 0.341 4.692 4.350 0.003 0.000 0.312 78 T C -1.375 173.397 174.700 0.120 0.000 1.115 78 T CA -0.506 61.671 62.100 0.129 0.000 1.027 78 T CB 1.741 70.761 68.868 0.253 0.000 1.116 78 T HN 0.472 nan 8.240 nan 0.000 0.464 79 L N 4.673 125.977 121.223 0.135 0.000 2.295 79 L HA 0.483 4.825 4.340 0.003 0.000 0.288 79 L C -1.301 175.719 176.870 0.249 0.000 1.079 79 L CA -0.293 54.661 54.840 0.191 0.000 0.830 79 L CB -0.333 41.822 42.059 0.160 0.000 1.200 79 L HN 0.806 nan 8.230 nan 0.000 0.438 80 Y N 4.732 125.047 120.300 0.025 0.000 2.409 80 Y HA 0.742 5.293 4.550 0.002 0.000 0.339 80 Y C 0.026 175.700 175.900 -0.376 0.000 1.033 80 Y CA -0.049 57.883 58.100 -0.279 0.000 1.094 80 Y CB 1.962 40.266 38.460 -0.260 0.000 1.210 80 Y HN 0.671 nan 8.280 nan 0.000 0.456 81 G N 3.437 111.134 108.800 -1.839 0.000 2.606 81 G HA2 0.503 4.465 3.960 0.003 0.000 0.300 81 G HA3 0.503 4.465 3.960 0.003 0.000 0.300 81 G C -2.202 171.862 174.900 -1.394 0.000 1.360 81 G CA -0.580 43.688 45.100 -1.387 0.000 0.783 81 G HN 0.889 nan 8.290 nan 0.000 0.484 82 W N -0.351 120.392 121.300 -0.930 0.000 3.074 82 W HA 0.773 5.434 4.660 0.002 0.000 0.332 82 W C -0.794 175.486 176.519 -0.398 0.000 1.253 82 W CA -0.579 56.347 57.345 -0.698 0.000 1.180 82 W CB 0.661 29.644 29.460 -0.795 0.000 1.445 82 W HN 1.164 nan 8.180 nan 0.000 0.573 83 T N -0.569 113.772 114.554 -0.355 0.000 2.887 83 T HA 0.787 5.138 4.350 0.003 0.000 0.292 83 T C -0.778 173.700 174.700 -0.370 0.000 1.087 83 T CA -0.976 60.824 62.100 -0.500 0.000 1.009 83 T CB 2.971 71.519 68.868 -0.533 0.000 1.203 83 T HN 0.580 nan 8.240 nan 0.000 0.518 84 R N 0.555 120.838 120.500 -0.361 0.000 2.832 84 R HA 0.561 4.903 4.340 0.003 0.000 0.271 84 R C -0.478 175.708 176.300 -0.191 0.000 0.996 84 R CA -0.976 54.989 56.100 -0.226 0.000 0.977 84 R CB 0.831 31.004 30.300 -0.212 0.000 1.168 84 R HN 0.896 nan 8.270 nan 0.000 0.482 85 N N 1.253 119.875 118.700 -0.131 0.000 2.696 85 N HA -0.104 4.638 4.740 0.003 0.000 0.256 85 N C -2.561 172.882 175.510 -0.112 0.000 1.031 85 N CA 0.211 53.200 53.050 -0.102 0.000 0.730 85 N CB -0.493 37.938 38.487 -0.093 0.000 0.894 85 N HN 0.411 nan 8.380 nan 0.000 0.544 86 P HA 0.265 nan 4.420 nan 0.000 0.285 86 P C -0.254 176.948 177.300 -0.163 0.000 1.269 86 P CA -0.878 62.157 63.100 -0.110 0.000 0.844 86 P CB 0.967 32.613 31.700 -0.090 0.000 1.094 87 L N 2.538 123.675 121.223 -0.143 0.000 2.433 87 L HA 0.277 4.619 4.340 0.003 0.000 0.275 87 L C -0.778 175.928 176.870 -0.274 0.000 1.128 87 L CA 0.290 55.013 54.840 -0.195 0.000 0.875 87 L CB -0.157 41.788 42.059 -0.188 0.000 1.171 87 L HN 0.082 nan 8.230 nan 0.000 0.463 88 V N 3.962 123.670 119.914 -0.344 0.000 2.932 88 V HA 0.610 4.732 4.120 0.003 0.000 0.307 88 V C -0.449 175.394 176.094 -0.419 0.000 1.147 88 V CA -0.353 61.669 62.300 -0.465 0.000 0.951 88 V CB 2.372 33.787 31.823 -0.680 0.000 1.031 88 V HN 0.884 nan 8.190 nan 0.000 0.426 89 S N 3.202 118.650 115.700 -0.419 0.000 2.621 89 S HA 0.942 5.413 4.470 0.003 0.000 0.302 89 S C -1.085 173.186 174.600 -0.548 0.000 1.093 89 S CA -0.624 57.274 58.200 -0.502 0.000 1.017 89 S CB 2.006 64.967 63.200 -0.399 0.000 1.077 89 S HN 1.132 nan 8.310 nan 0.000 0.517 90 Y N -1.623 118.291 120.300 -0.645 0.000 2.562 90 Y HA 0.800 5.351 4.550 0.002 0.000 0.345 90 Y C -1.356 174.261 175.900 -0.471 0.000 1.045 90 Y CA -1.223 56.568 58.100 -0.516 0.000 1.028 90 Y CB 0.937 39.256 38.460 -0.234 0.000 1.297 90 Y HN 0.817 nan 8.280 nan 0.000 0.463 91 H N 2.481 121.450 119.070 -0.167 0.000 2.840 91 H HA 0.560 5.118 4.556 0.002 0.000 0.340 91 H C -1.367 174.154 175.328 0.321 0.000 1.004 91 H CA -0.725 55.321 56.048 -0.003 0.000 1.288 91 H CB 1.876 31.417 29.762 -0.368 0.000 1.607 91 H HN 0.761 nan 8.280 nan 0.000 0.522 92 I N 3.941 124.783 120.570 0.453 0.000 2.307 92 I HA 0.191 4.363 4.170 0.003 0.000 0.287 92 I C -0.419 175.909 176.117 0.351 0.000 1.054 92 I CA -0.681 60.808 61.300 0.315 0.000 1.218 92 I CB 0.851 38.805 38.000 -0.076 0.000 1.398 92 I HN 0.270 nan 8.210 nan 0.000 0.475 93 V N 7.062 127.277 119.914 0.503 0.000 2.385 93 V HA 0.169 4.291 4.120 0.003 0.000 0.269 93 V C 0.995 177.402 176.094 0.521 0.000 1.043 93 V CA -0.250 62.346 62.300 0.494 0.000 0.906 93 V CB 1.074 33.234 31.823 0.561 0.000 0.995 93 V HN 0.674 nan 8.190 nan 0.000 0.467 94 E N 2.015 122.424 120.200 0.349 0.000 2.166 94 E HA 0.139 4.491 4.350 0.003 0.000 0.192 94 E C 0.758 177.495 176.600 0.228 0.000 0.967 94 E CA 0.444 57.026 56.400 0.304 0.000 0.840 94 E CB 0.891 30.683 29.700 0.153 0.000 0.795 94 E HN 0.598 nan 8.360 nan 0.000 0.470 95 S N -1.000 114.788 115.700 0.148 0.000 2.638 95 S HA 0.591 5.062 4.470 0.003 0.000 0.274 95 S C -2.012 172.780 174.600 0.320 0.000 1.157 95 S CA -0.850 57.346 58.200 -0.007 0.000 0.826 95 S CB 0.841 63.991 63.200 -0.083 0.000 1.139 95 S HN 0.210 nan 8.310 nan 0.000 0.474 96 W N 0.062 121.610 121.300 0.413 0.000 3.005 96 W HA 0.789 5.451 4.660 0.004 0.000 0.343 96 W C 0.021 176.796 176.519 0.428 0.000 1.243 96 W CA -0.504 57.104 57.345 0.440 0.000 1.186 96 W CB 0.127 29.748 29.460 0.268 0.000 1.453 96 W HN 0.821 nan 8.180 nan 0.000 0.575 97 G N 0.085 109.210 108.800 0.542 0.000 3.411 97 G HA2 0.325 4.286 3.960 0.003 0.000 0.186 97 G HA3 0.325 4.286 3.960 0.003 0.000 0.186 97 G C 0.854 175.915 174.900 0.268 0.000 1.766 97 G CA 0.418 45.682 45.100 0.272 0.000 0.971 97 G HN 0.846 nan 8.290 nan 0.000 0.590 98 T N -2.216 112.417 114.554 0.131 0.000 2.995 98 T HA 0.079 4.430 4.350 0.003 0.000 0.269 98 T C 0.231 174.730 174.700 -0.334 0.000 1.091 98 T CA 0.790 62.804 62.100 -0.143 0.000 1.128 98 T CB -0.279 68.394 68.868 -0.325 0.000 0.891 98 T HN 0.173 nan 8.240 nan 0.000 0.492 99 Y N 0.942 121.396 120.300 0.257 0.000 2.409 99 Y HA 0.579 5.131 4.550 0.003 0.000 0.343 99 Y C 0.291 176.200 175.900 0.016 0.000 0.973 99 Y CA -1.836 56.337 58.100 0.121 0.000 1.064 99 Y CB 1.471 39.965 38.460 0.057 0.000 1.207 99 Y HN -0.063 nan 8.280 nan 0.000 0.452 100 R N 5.525 125.938 120.500 -0.145 0.000 2.229 100 R HA 0.404 4.746 4.340 0.003 0.000 0.328 100 R C -2.659 173.349 176.300 -0.486 0.000 1.009 100 R CA -1.813 53.833 56.100 -0.757 0.000 0.864 100 R CB 0.616 30.333 30.300 -0.972 0.000 1.085 100 R HN 0.397 nan 8.270 nan 0.000 0.453 101 P HA 0.108 nan 4.420 nan 0.000 0.269 101 P C -0.913 175.918 177.300 -0.780 0.000 1.209 101 P CA -0.067 62.692 63.100 -0.569 0.000 0.776 101 P CB 1.485 32.841 31.700 -0.573 0.000 0.876 102 T N 0.024 113.995 114.554 -0.972 0.000 2.778 102 T HA 0.772 5.124 4.350 0.003 0.000 0.293 102 T C -0.122 173.879 174.700 -1.165 0.000 1.144 102 T CA -0.148 61.166 62.100 -1.309 0.000 1.010 102 T CB 2.029 70.458 68.868 -0.731 0.000 1.325 102 T HN 0.708 nan 8.240 nan 0.000 0.515 103 G N 0.033 108.274 108.800 -0.933 0.000 2.474 103 G HA2 0.438 4.400 3.960 0.003 0.000 0.234 103 G HA3 0.438 4.400 3.960 0.003 0.000 0.234 103 G C -1.227 173.706 174.900 0.054 0.000 1.204 103 G CA -0.539 44.369 45.100 -0.320 0.000 0.939 103 G HN 0.690 nan 8.290 nan 0.000 0.491 104 T N 1.266 115.930 114.554 0.183 0.000 2.752 104 T HA 0.327 4.679 4.350 0.003 0.000 0.295 104 T C -0.512 174.401 174.700 0.355 0.000 0.923 104 T CA 0.257 62.504 62.100 0.244 0.000 1.112 104 T CB 0.333 69.317 68.868 0.192 0.000 0.884 104 T HN 0.434 nan 8.240 nan 0.000 0.525 105 Y N 3.627 124.074 120.300 0.244 0.000 2.496 105 Y HA 0.182 4.733 4.550 0.002 0.000 0.334 105 Y C 0.969 176.885 175.900 0.027 0.000 1.080 105 Y CA 0.045 58.220 58.100 0.125 0.000 1.355 105 Y CB 0.346 38.874 38.460 0.113 0.000 1.193 105 Y HN 0.539 nan 8.280 nan 0.000 0.523 106 K N 5.226 125.263 120.400 -0.604 0.000 2.564 106 K HA 0.409 4.730 4.320 0.003 0.000 0.205 106 K C 0.042 176.277 176.600 -0.609 0.000 1.053 106 K CA 0.308 56.319 56.287 -0.460 0.000 1.072 106 K CB 0.414 32.783 32.500 -0.219 0.000 0.822 106 K HN 1.004 nan 8.250 nan 0.000 0.497 107 G N 0.947 109.021 108.800 -1.209 0.000 2.343 107 G HA2 -0.154 3.808 3.960 0.003 0.000 0.562 107 G HA3 -0.154 3.808 3.960 0.003 0.000 0.562 107 G C -0.678 173.980 174.900 -0.404 0.000 1.269 107 G CA -0.618 44.126 45.100 -0.594 0.000 1.011 107 G HN 0.085 nan 8.290 nan 0.000 0.498 108 T N -3.220 111.278 114.554 -0.093 0.000 2.901 108 T HA 0.856 5.208 4.350 0.003 0.000 0.293 108 T C -0.915 173.804 174.700 0.032 0.000 1.084 108 T CA -0.179 61.941 62.100 0.033 0.000 1.008 108 T CB 2.006 70.945 68.868 0.118 0.000 1.170 108 T HN 2.160 nan 8.240 nan 0.000 0.509 109 V N 0.661 120.623 119.914 0.081 0.000 2.760 109 V HA 0.676 4.797 4.120 0.003 0.000 0.309 109 V C -0.963 175.179 176.094 0.079 0.000 1.077 109 V CA -0.315 61.983 62.300 -0.004 0.000 0.910 109 V CB 2.254 33.974 31.823 -0.171 0.000 1.008 109 V HN 1.195 nan 8.190 nan 0.000 0.424 110 T N 4.921 119.496 114.554 0.034 0.000 2.756 110 T HA 0.640 4.991 4.350 0.003 0.000 0.290 110 T C -0.423 174.294 174.700 0.028 0.000 0.985 110 T CA -0.089 62.060 62.100 0.083 0.000 0.955 110 T CB 1.001 69.904 68.868 0.058 0.000 0.930 110 T HN 0.946 nan 8.240 nan 0.000 0.451 111 T N 2.271 116.881 114.554 0.094 0.000 2.942 111 T HA 0.340 4.692 4.350 0.003 0.000 0.327 111 T C -1.249 173.543 174.700 0.153 0.000 1.360 111 T CA -0.592 61.521 62.100 0.022 0.000 1.055 111 T CB 0.923 69.672 68.868 -0.198 0.000 1.261 111 T HN 0.676 nan 8.240 nan 0.000 0.485 112 D N 2.300 122.758 120.400 0.097 0.000 2.708 112 D HA -0.203 4.439 4.640 0.003 0.000 0.236 112 D C 1.008 177.396 176.300 0.145 0.000 1.146 112 D CA 1.823 55.901 54.000 0.130 0.000 0.662 112 D CB -1.487 39.426 40.800 0.187 0.000 1.059 112 D HN 1.602 nan 8.370 nan 0.000 0.428 113 G N -1.364 107.500 108.800 0.106 0.000 2.184 113 G HA2 -0.147 3.815 3.960 0.003 0.000 0.264 113 G HA3 -0.147 3.815 3.960 0.003 0.000 0.264 113 G C 0.523 175.477 174.900 0.090 0.000 0.975 113 G CA 0.620 45.770 45.100 0.084 0.000 0.642 113 G HN 1.042 nan 8.290 nan 0.000 0.536 114 G N -1.781 107.099 108.800 0.134 0.000 2.680 114 G HA2 0.717 4.678 3.960 0.003 0.000 0.290 114 G HA3 0.717 4.678 3.960 0.003 0.000 0.290 114 G C -0.844 174.119 174.900 0.106 0.000 1.355 114 G CA 0.327 45.466 45.100 0.066 0.000 0.903 114 G HN 0.604 nan 8.290 nan 0.000 0.474 115 T N 0.515 115.083 114.554 0.023 0.000 2.823 115 T HA 0.555 4.907 4.350 0.003 0.000 0.279 115 T C -1.344 173.385 174.700 0.049 0.000 0.998 115 T CA 0.034 62.204 62.100 0.117 0.000 0.994 115 T CB 0.882 69.807 68.868 0.096 0.000 0.960 115 T HN 0.322 nan 8.240 nan 0.000 0.448 116 Y N 1.004 121.402 120.300 0.163 0.000 2.429 116 Y HA 0.362 4.914 4.550 0.003 0.000 0.342 116 Y C 0.472 176.469 175.900 0.162 0.000 1.004 116 Y CA -1.223 57.012 58.100 0.224 0.000 1.075 116 Y CB 1.337 39.994 38.460 0.328 0.000 1.214 116 Y HN 0.524 nan 8.280 nan 0.000 0.455 117 D N 3.392 123.965 120.400 0.288 0.000 2.256 117 D HA 0.322 4.963 4.640 0.003 0.000 0.250 117 D C -0.386 175.842 176.300 -0.119 0.000 1.093 117 D CA 0.105 54.138 54.000 0.055 0.000 0.882 117 D CB 1.720 42.531 40.800 0.018 0.000 1.185 117 D HN 0.393 nan 8.370 nan 0.000 0.437 118 I N 2.270 122.642 120.570 -0.330 0.000 2.359 118 I HA 0.255 4.426 4.170 0.003 0.000 0.294 118 I C -0.678 175.127 176.117 -0.521 0.000 0.987 118 I CA -0.602 60.578 61.300 -0.201 0.000 1.225 118 I CB 0.651 38.618 38.000 -0.055 0.000 1.366 118 I HN 0.208 nan 8.210 nan 0.000 0.466 119 Y N 3.388 123.768 120.300 0.134 0.000 2.581 119 Y HA 0.504 5.055 4.550 0.002 0.000 0.345 119 Y C -0.289 175.709 175.900 0.163 0.000 1.036 119 Y CA -0.982 57.178 58.100 0.099 0.000 1.042 119 Y CB 1.661 40.135 38.460 0.024 0.000 1.289 119 Y HN 0.439 nan 8.280 nan 0.000 0.471 120 E N 1.037 121.421 120.200 0.307 0.000 2.222 120 E HA 0.676 5.028 4.350 0.003 0.000 0.267 120 E C -1.327 175.426 176.600 0.255 0.000 0.884 120 E CA -0.649 55.915 56.400 0.274 0.000 0.764 120 E CB 1.829 31.602 29.700 0.122 0.000 1.169 120 E HN 0.783 nan 8.360 nan 0.000 0.413 121 T N -0.184 114.517 114.554 0.246 0.000 2.865 121 T HA 0.614 4.966 4.350 0.003 0.000 0.294 121 T C -1.183 173.499 174.700 -0.029 0.000 1.119 121 T CA -0.821 61.391 62.100 0.187 0.000 1.007 121 T CB 0.740 69.718 68.868 0.183 0.000 1.225 121 T HN 0.425 nan 8.240 nan 0.000 0.515 122 W N 0.283 121.520 121.300 -0.106 0.000 2.761 122 W HA 0.723 5.385 4.660 0.003 0.000 0.340 122 W C 0.076 176.235 176.519 -0.601 0.000 1.072 122 W CA -0.939 56.162 57.345 -0.407 0.000 1.215 122 W CB 1.566 30.683 29.460 -0.571 0.000 1.420 122 W HN 0.378 nan 8.180 nan 0.000 0.519 123 R N 1.896 122.023 120.500 -0.622 0.000 2.460 123 R HA 0.420 4.762 4.340 0.003 0.000 0.303 123 R C -1.522 174.343 176.300 -0.725 0.000 0.968 123 R CA -1.202 54.504 56.100 -0.657 0.000 0.889 123 R CB 1.156 30.875 30.300 -0.969 0.000 1.123 123 R HN 0.527 nan 8.270 nan 0.000 0.455 124 Y N 2.090 122.299 120.300 -0.152 0.000 2.341 124 Y HA 0.198 4.750 4.550 0.003 0.000 0.338 124 Y C 0.368 176.231 175.900 -0.062 0.000 0.965 124 Y CA -0.756 57.296 58.100 -0.080 0.000 1.108 124 Y CB 1.246 39.670 38.460 -0.060 0.000 1.180 124 Y HN 0.650 nan 8.280 nan 0.000 0.458 134 T N 3.734 118.385 114.554 0.161 0.000 2.797 134 T HA 0.755 5.106 4.350 0.003 0.000 0.279 134 T C -0.869 173.949 174.700 0.196 0.000 0.991 134 T CA -0.498 61.642 62.100 0.066 0.000 0.979 134 T CB 0.687 69.606 68.868 0.085 0.000 0.943 134 T HN 0.475 nan 8.240 nan 0.000 0.444 135 Y N 0.053 120.352 120.300 -0.002 0.000 2.670 135 Y HA 0.649 5.201 4.550 0.002 0.000 0.334 135 Y C -0.720 174.930 175.900 -0.417 0.000 1.185 135 Y CA -1.614 56.402 58.100 -0.140 0.000 1.053 135 Y CB 0.939 39.274 38.460 -0.209 0.000 1.298 135 Y HN 0.377 nan 8.280 nan 0.000 0.459 136 Q N 1.314 120.762 119.800 -0.586 0.000 2.259 136 Q HA 0.441 4.783 4.340 0.003 0.000 0.246 136 Q C -1.287 174.352 176.000 -0.600 0.000 0.920 136 Q CA -0.735 54.493 55.803 -0.958 0.000 0.895 136 Q CB 1.476 29.616 28.738 -0.996 0.000 1.220 136 Q HN 0.634 nan 8.270 nan 0.000 0.439 137 Q N 1.513 121.024 119.800 -0.483 0.000 2.340 137 Q HA 0.486 4.827 4.340 0.003 0.000 0.268 137 Q C -1.301 174.556 176.000 -0.238 0.000 1.031 137 Q CA -0.554 55.022 55.803 -0.378 0.000 0.804 137 Q CB 1.532 30.208 28.738 -0.103 0.000 1.286 137 Q HN 0.380 nan 8.270 nan 0.000 0.448 138 F N 0.972 120.577 119.950 -0.574 0.000 2.450 138 F HA 0.566 5.095 4.527 0.003 0.000 0.332 138 F C -0.715 174.577 175.800 -0.846 0.000 1.093 138 F CA -1.615 55.940 58.000 -0.741 0.000 1.003 138 F CB 0.939 39.202 39.000 -1.229 0.000 1.151 138 F HN 0.492 nan 8.300 nan 0.000 0.474 139 W N 0.225 121.428 121.300 -0.162 0.000 2.915 139 W HA 0.641 5.303 4.660 0.002 0.000 0.337 139 W C -0.802 175.918 176.519 0.335 0.000 1.102 139 W CA -0.650 56.791 57.345 0.160 0.000 1.224 139 W CB 2.045 31.674 29.460 0.281 0.000 1.416 139 W HN 0.197 nan 8.180 nan 0.000 0.503 140 S N 1.589 117.770 115.700 0.801 0.000 2.519 140 S HA 0.700 5.172 4.470 0.003 0.000 0.309 140 S C -1.093 173.973 174.600 0.778 0.000 1.100 140 S CA -0.700 57.965 58.200 0.775 0.000 1.059 140 S CB 1.301 64.912 63.200 0.685 0.000 1.008 140 S HN 0.209 nan 8.310 nan 0.000 0.478 141 V N 4.031 124.384 119.914 0.731 0.000 2.444 141 V HA 0.448 4.570 4.120 0.003 0.000 0.294 141 V C 0.389 176.769 176.094 0.477 0.000 1.022 141 V CA -0.903 61.756 62.300 0.599 0.000 0.850 141 V CB 1.463 33.536 31.823 0.417 0.000 0.992 141 V HN 0.773 nan 8.190 nan 0.000 0.426 142 R N 2.399 123.122 120.500 0.371 0.000 2.679 142 R HA 0.116 4.457 4.340 0.003 0.000 0.268 142 R C 1.087 177.493 176.300 0.176 0.000 1.044 142 R CA 0.161 56.164 56.100 -0.162 0.000 1.105 142 R CB 0.559 30.733 30.300 -0.210 0.000 0.989 142 R HN 0.741 nan 8.270 nan 0.000 0.447 143 Q N 1.217 121.055 119.800 0.064 0.000 2.378 143 Q HA -0.092 4.250 4.340 0.003 0.000 0.205 143 Q C -0.217 175.943 176.000 0.267 0.000 0.954 143 Q CA 0.967 56.877 55.803 0.179 0.000 0.901 143 Q CB 0.485 29.287 28.738 0.106 0.000 0.981 143 Q HN 0.457 nan 8.270 nan 0.000 0.483 144 Q N -0.096 119.824 119.800 0.201 0.000 2.372 144 Q HA 0.310 4.651 4.340 0.003 0.000 0.273 144 Q C -1.262 174.775 176.000 0.061 0.000 1.078 144 Q CA -0.483 55.415 55.803 0.157 0.000 0.806 144 Q CB 2.016 30.796 28.738 0.069 0.000 1.332 144 Q HN -0.104 nan 8.270 nan 0.000 0.435 145 K N 1.923 122.225 120.400 -0.164 0.000 2.355 145 K HA 0.395 4.717 4.320 0.003 0.000 0.270 145 K C -0.113 176.436 176.600 -0.085 0.000 1.003 145 K CA -0.062 56.029 56.287 -0.327 0.000 0.957 145 K CB 0.575 32.748 32.500 -0.546 0.000 0.939 145 K HN 0.646 nan 8.250 nan 0.000 0.482 146 R N -0.891 119.611 120.500 0.003 0.000 2.764 146 R HA 0.321 4.662 4.340 0.003 0.000 0.270 146 R C -0.479 175.918 176.300 0.161 0.000 1.014 146 R CA -0.839 55.307 56.100 0.077 0.000 0.904 146 R CB 1.213 31.572 30.300 0.098 0.000 1.236 146 R HN 0.613 nan 8.270 nan 0.000 0.466 147 T N -2.344 112.307 114.554 0.161 0.000 3.231 147 T HA 0.275 4.626 4.350 0.003 0.000 0.292 147 T C -0.317 174.474 174.700 0.151 0.000 1.001 147 T CA 0.167 62.416 62.100 0.247 0.000 0.920 147 T CB -0.229 68.760 68.868 0.202 0.000 1.140 147 T HN 0.758 nan 8.240 nan 0.000 0.525 148 S N -1.074 114.559 115.700 -0.112 0.000 2.552 148 S HA 0.854 5.326 4.470 0.003 0.000 0.272 148 S C -0.297 173.964 174.600 -0.565 0.000 1.150 148 S CA -0.258 57.582 58.200 -0.601 0.000 0.849 148 S CB 1.540 64.576 63.200 -0.274 0.000 1.113 148 S HN 1.406 nan 8.310 nan 0.000 0.458 149 G N 0.584 108.923 108.800 -0.768 0.000 2.356 149 G HA2 0.421 4.382 3.960 0.003 0.000 0.288 149 G HA3 0.421 4.382 3.960 0.003 0.000 0.288 149 G C -1.250 173.569 174.900 -0.135 0.000 1.302 149 G CA -0.278 44.658 45.100 -0.273 0.000 0.887 149 G HN 1.021 nan 8.290 nan 0.000 0.521 150 T N 0.564 115.152 114.554 0.055 0.000 2.859 150 T HA 0.660 5.012 4.350 0.003 0.000 0.281 150 T C -0.003 174.820 174.700 0.205 0.000 1.005 150 T CA -0.106 62.070 62.100 0.126 0.000 1.025 150 T CB 1.152 70.063 68.868 0.071 0.000 0.977 150 T HN 0.488 nan 8.240 nan 0.000 0.458 151 I N 2.703 123.397 120.570 0.207 0.000 2.382 151 I HA 0.223 4.395 4.170 0.003 0.000 0.285 151 I C 0.236 176.377 176.117 0.041 0.000 1.007 151 I CA -0.611 60.785 61.300 0.161 0.000 1.142 151 I CB 1.516 39.608 38.000 0.152 0.000 1.289 151 I HN 0.525 nan 8.210 nan 0.000 0.453 152 T N 7.035 121.592 114.554 0.005 0.000 2.992 152 T HA 0.308 4.660 4.350 0.003 0.000 0.299 152 T C 1.627 176.217 174.700 -0.183 0.000 1.027 152 T CA -0.121 61.920 62.100 -0.099 0.000 1.001 152 T CB 0.112 68.917 68.868 -0.105 0.000 1.005 152 T HN 0.409 nan 8.240 nan 0.000 0.599 153 I N 1.711 122.104 120.570 -0.295 0.000 2.286 153 I HA -0.111 4.060 4.170 0.003 0.000 0.248 153 I C 2.756 178.353 176.117 -0.865 0.000 1.115 153 I CA 1.096 62.052 61.300 -0.573 0.000 1.392 153 I CB -0.401 37.183 38.000 -0.694 0.000 1.065 153 I HN 0.679 nan 8.210 nan 0.000 0.418 154 G N 1.021 109.428 108.800 -0.655 0.000 2.475 154 G HA2 -0.271 3.691 3.960 0.003 0.000 0.220 154 G HA3 -0.271 3.691 3.960 0.003 0.000 0.220 154 G C 1.400 176.061 174.900 -0.399 0.000 1.125 154 G CA 0.803 45.593 45.100 -0.516 0.000 0.755 154 G HN 0.329 nan 8.290 nan 0.000 0.565 155 N N 0.283 118.749 118.700 -0.390 0.000 2.188 155 N HA -0.060 4.682 4.740 0.003 0.000 0.184 155 N C 1.848 177.023 175.510 -0.558 0.000 1.018 155 N CA 0.841 53.649 53.050 -0.404 0.000 0.858 155 N CB -0.465 37.787 38.487 -0.391 0.000 0.989 155 N HN 0.441 nan 8.380 nan 0.000 0.426 156 H N -0.246 118.440 119.070 -0.640 0.000 2.326 156 H HA -0.014 4.544 4.556 0.002 0.000 0.301 156 H C 1.648 176.260 175.328 -1.194 0.000 1.081 156 H CA 0.883 56.340 56.048 -0.985 0.000 1.334 156 H CB -0.283 28.824 29.762 -1.091 0.000 1.385 156 H HN 0.151 nan 8.280 nan 0.000 0.504 157 F N 1.811 121.216 119.950 -0.908 0.000 2.126 157 F HA -0.167 4.362 4.527 0.004 0.000 0.299 157 F C 2.216 177.806 175.800 -0.351 0.000 1.096 157 F CA 0.786 58.421 58.000 -0.608 0.000 1.255 157 F CB -0.859 37.943 39.000 -0.330 0.000 0.997 157 F HN 0.124 nan 8.300 nan 0.000 0.479 158 D N -0.023 120.307 120.400 -0.115 0.000 2.117 158 D HA -0.096 4.546 4.640 0.003 0.000 0.198 158 D C 2.385 178.618 176.300 -0.112 0.000 0.982 158 D CA 1.408 55.351 54.000 -0.095 0.000 0.828 158 D CB -0.582 40.150 40.800 -0.115 0.000 0.967 158 D HN 0.200 nan 8.370 nan 0.000 0.464 159 A N 0.827 123.526 122.820 -0.201 0.000 1.902 159 A HA -0.167 4.154 4.320 0.003 0.000 0.217 159 A C 1.989 179.576 177.584 0.006 0.000 1.181 159 A CA 0.991 52.949 52.037 -0.131 0.000 0.623 159 A CB -0.965 17.920 19.000 -0.192 0.000 0.818 159 A HN 0.219 nan 8.150 nan 0.000 0.443 160 W N -0.316 120.920 121.300 -0.106 0.000 2.355 160 W HA -0.062 4.600 4.660 0.003 0.000 0.309 160 W C 2.801 179.171 176.519 -0.248 0.000 1.206 160 W CA 0.745 57.953 57.345 -0.229 0.000 1.284 160 W CB -1.385 27.907 29.460 -0.281 0.000 1.145 160 W HN 0.434 nan 8.180 nan 0.000 0.502 161 A N 0.511 123.366 122.820 0.059 0.000 1.972 161 A HA -0.181 4.141 4.320 0.003 0.000 0.219 161 A C 2.127 179.695 177.584 -0.026 0.000 1.169 161 A CA 1.581 53.614 52.037 -0.006 0.000 0.635 161 A CB -0.755 18.244 19.000 -0.001 0.000 0.810 161 A HN 0.278 nan 8.150 nan 0.000 0.446 162 R N -0.591 119.893 120.500 -0.025 0.000 2.120 162 R HA -0.075 4.267 4.340 0.003 0.000 0.234 162 R C 1.927 178.204 176.300 -0.039 0.000 1.123 162 R CA 1.124 57.205 56.100 -0.032 0.000 0.975 162 R CB -0.344 29.934 30.300 -0.036 0.000 0.866 162 R HN 0.479 nan 8.270 nan 0.000 0.446 163 A N -0.069 122.721 122.820 -0.051 0.000 2.278 163 A HA 0.263 4.585 4.320 0.003 0.000 0.212 163 A C 1.251 178.779 177.584 -0.092 0.000 1.213 163 A CA 0.617 52.609 52.037 -0.075 0.000 0.840 163 A CB 0.008 18.949 19.000 -0.099 0.000 0.866 163 A HN 0.436 nan 8.150 nan 0.000 0.489 164 G N -1.353 107.397 108.800 -0.082 0.000 2.143 164 G HA2 -0.257 3.705 3.960 0.003 0.000 0.249 164 G HA3 -0.257 3.705 3.960 0.003 0.000 0.249 164 G C 0.121 174.942 174.900 -0.132 0.000 0.981 164 G CA 0.404 45.462 45.100 -0.070 0.000 0.665 164 G HN 0.422 nan 8.290 nan 0.000 0.528 165 M N 1.474 120.898 119.600 -0.293 0.000 2.206 165 M HA 0.317 4.798 4.480 0.003 0.000 0.353 165 M C 0.002 176.090 176.300 -0.353 0.000 1.242 165 M CA -0.137 54.719 55.300 -0.739 0.000 1.179 165 M CB 0.359 31.974 32.600 -1.641 0.000 1.374 165 M HN 0.257 nan 8.290 nan 0.000 0.427 166 N N 2.897 121.627 118.700 0.051 0.000 2.438 166 N HA 0.558 5.300 4.740 0.003 0.000 0.282 166 N C -1.112 174.531 175.510 0.222 0.000 1.037 166 N CA -0.560 52.560 53.050 0.116 0.000 0.942 166 N CB 1.510 40.027 38.487 0.050 0.000 1.136 166 N HN 0.482 nan 8.380 nan 0.000 0.481 167 L N 0.946 122.215 121.223 0.076 0.000 2.379 167 L HA 0.532 4.874 4.340 0.003 0.000 0.269 167 L C 1.365 178.111 176.870 -0.205 0.000 1.084 167 L CA -0.504 54.265 54.840 -0.118 0.000 0.802 167 L CB 1.010 42.864 42.059 -0.341 0.000 1.175 167 L HN 0.607 nan 8.230 nan 0.000 0.448 168 G N 0.258 108.880 108.800 -0.297 0.000 2.630 168 G HA2 0.285 4.247 3.960 0.003 0.000 0.223 168 G HA3 0.285 4.247 3.960 0.003 0.000 0.223 168 G C -0.622 174.053 174.900 -0.376 0.000 1.434 168 G CA -0.468 44.466 45.100 -0.276 0.000 1.057 168 G HN 0.522 nan 8.290 nan 0.000 0.570 169 S N 0.528 116.046 115.700 -0.303 0.000 2.505 169 S HA 0.226 4.698 4.470 0.003 0.000 0.276 169 S C -0.196 174.183 174.600 -0.368 0.000 1.274 169 S CA -0.373 57.666 58.200 -0.269 0.000 1.053 169 S CB 0.190 63.281 63.200 -0.181 0.000 0.919 169 S HN 0.382 nan 8.310 nan 0.000 0.490 170 H N 2.904 121.842 119.070 -0.220 0.000 2.886 170 H HA 0.091 4.648 4.556 0.003 0.000 0.329 170 H C 0.623 175.720 175.328 -0.384 0.000 1.044 170 H CA 0.441 56.331 56.048 -0.264 0.000 1.456 170 H CB 0.574 30.257 29.762 -0.131 0.000 1.464 170 H HN 0.681 nan 8.280 nan 0.000 0.573 171 D N 1.959 122.019 120.400 -0.567 0.000 2.440 171 D HA 0.018 4.660 4.640 0.003 0.000 0.282 171 D C 0.151 176.163 176.300 -0.479 0.000 1.189 171 D CA -0.473 53.073 54.000 -0.756 0.000 1.105 171 D CB 0.785 40.568 40.800 -1.694 0.000 1.173 171 D HN 0.525 nan 8.370 nan 0.000 0.577 172 Y N 0.038 120.040 120.300 -0.497 0.000 2.335 172 Y HA 0.310 4.861 4.550 0.002 0.000 0.348 172 Y C -0.044 175.852 175.900 -0.007 0.000 1.280 172 Y CA -0.624 57.323 58.100 -0.255 0.000 1.504 172 Y CB 0.349 38.611 38.460 -0.330 0.000 1.366 172 Y HN 0.143 nan 8.280 nan 0.000 0.621 173 Q N 3.185 123.277 119.800 0.487 0.000 2.280 173 Q HA 0.572 4.913 4.340 0.003 0.000 0.259 173 Q C -1.791 174.566 176.000 0.595 0.000 0.964 173 Q CA -0.690 55.398 55.803 0.474 0.000 0.844 173 Q CB 1.721 30.727 28.738 0.446 0.000 1.334 173 Q HN 0.874 nan 8.270 nan 0.000 0.423 174 I N -0.138 120.740 120.570 0.514 0.000 2.994 174 I HA 0.587 4.759 4.170 0.003 0.000 0.306 174 I C -1.214 175.109 176.117 0.344 0.000 1.195 174 I CA -1.417 60.128 61.300 0.410 0.000 1.001 174 I CB 2.174 40.361 38.000 0.311 0.000 1.244 174 I HN 0.638 nan 8.210 nan 0.000 0.437 175 M N 4.249 124.024 119.600 0.292 0.000 2.094 175 M HA 0.675 5.157 4.480 0.003 0.000 0.348 175 M C -0.434 176.034 176.300 0.281 0.000 1.267 175 M CA -0.042 55.405 55.300 0.245 0.000 1.125 175 M CB 0.290 33.027 32.600 0.228 0.000 1.527 175 M HN 0.805 nan 8.290 nan 0.000 0.447 176 A N 3.398 126.345 122.820 0.212 0.000 2.320 176 A HA 0.847 5.168 4.320 0.003 0.000 0.334 176 A C -0.396 177.316 177.584 0.213 0.000 1.147 176 A CA -0.643 51.507 52.037 0.188 0.000 0.820 176 A CB 0.838 19.875 19.000 0.063 0.000 1.218 176 A HN 0.680 nan 8.150 nan 0.000 0.482 177 T N 2.018 116.749 114.554 0.296 0.000 2.794 177 T HA 0.501 4.852 4.350 0.003 0.000 0.280 177 T C -0.546 174.176 174.700 0.036 0.000 0.987 177 T CA -0.259 62.011 62.100 0.283 0.000 0.993 177 T CB 0.806 70.005 68.868 0.552 0.000 0.939 177 T HN 0.658 nan 8.240 nan 0.000 0.449 178 E N 0.969 121.079 120.200 -0.151 0.000 2.238 178 E HA 0.659 5.011 4.350 0.003 0.000 0.267 178 E C -0.310 175.827 176.600 -0.770 0.000 0.887 178 E CA -1.132 54.971 56.400 -0.495 0.000 0.769 178 E CB 2.350 31.954 29.700 -0.160 0.000 1.187 178 E HN 0.732 nan 8.360 nan 0.000 0.416 179 G N 1.296 109.271 108.800 -1.375 0.000 2.660 179 G HA2 0.472 4.434 3.960 0.003 0.000 0.294 179 G HA3 0.472 4.434 3.960 0.003 0.000 0.294 179 G C -2.160 172.547 174.900 -0.323 0.000 1.369 179 G CA -0.479 44.090 45.100 -0.884 0.000 0.912 179 G HN 0.364 nan 8.290 nan 0.000 0.479 180 Y N 1.411 121.640 120.300 -0.119 0.000 2.315 180 Y HA 0.453 5.005 4.550 0.002 0.000 0.324 180 Y C 0.251 176.221 175.900 0.115 0.000 1.062 180 Y CA -0.625 57.477 58.100 0.004 0.000 1.159 180 Y CB 0.575 39.037 38.460 0.004 0.000 1.145 180 Y HN 1.031 nan 8.280 nan 0.000 0.442 181 Q N 2.425 122.020 119.800 -0.341 0.000 0.431 181 Q HA -0.240 4.102 4.340 0.003 0.000 0.333 181 Q C 0.445 176.521 176.000 0.127 0.000 1.085 181 Q CA 1.261 56.946 55.803 -0.197 0.000 0.268 181 Q CB -1.131 27.347 28.738 -0.433 0.000 5.583 181 Q HN 1.048 nan 8.270 nan 0.000 0.319 182 S N -1.686 114.080 115.700 0.111 0.000 3.118 182 S HA -0.220 4.252 4.470 0.003 0.000 0.631 182 S C -0.343 174.433 174.600 0.293 0.000 2.944 182 S CA 0.788 59.087 58.200 0.166 0.000 3.398 182 S CB -0.900 62.398 63.200 0.162 0.000 0.312 182 S HN 0.905 nan 8.310 nan 0.000 1.625 183 S N -0.482 115.301 115.700 0.138 0.000 2.625 183 S HA 0.873 5.345 4.470 0.003 0.000 0.271 183 S C 0.100 174.145 174.600 -0.924 0.000 1.161 183 S CA -0.195 57.803 58.200 -0.336 0.000 0.820 183 S CB 2.100 65.170 63.200 -0.216 0.000 1.137 183 S HN 1.890 nan 8.310 nan 0.000 0.470 184 G N 0.645 108.460 108.800 -1.643 0.000 2.345 184 G HA2 0.519 4.481 3.960 0.003 0.000 0.285 184 G HA3 0.519 4.481 3.960 0.003 0.000 0.285 184 G C -1.407 172.505 174.900 -1.647 0.000 1.297 184 G CA 0.073 44.222 45.100 -1.586 0.000 0.875 184 G HN 1.525 nan 8.290 nan 0.000 0.506 185 S N -1.663 113.433 115.700 -1.006 0.000 2.596 185 S HA 0.943 5.415 4.470 0.003 0.000 0.270 185 S C -0.504 174.181 174.600 0.140 0.000 1.155 185 S CA 0.373 58.402 58.200 -0.285 0.000 0.827 185 S CB 1.549 64.661 63.200 -0.146 0.000 1.130 185 S HN 2.496 nan 8.310 nan 0.000 0.467 186 S N -0.147 115.765 115.700 0.354 0.000 2.596 186 S HA 0.850 5.322 4.470 0.003 0.000 0.270 186 S C -1.299 173.420 174.600 0.199 0.000 1.155 186 S CA -0.725 57.692 58.200 0.362 0.000 0.827 186 S CB 1.599 65.161 63.200 0.603 0.000 1.130 186 S HN 0.937 nan 8.310 nan 0.000 0.467 187 T N 1.316 115.935 114.554 0.108 0.000 2.921 187 T HA 0.690 5.042 4.350 0.003 0.000 0.297 187 T C -1.303 173.332 174.700 -0.109 0.000 1.013 187 T CA -0.498 61.591 62.100 -0.017 0.000 0.990 187 T CB 1.455 70.337 68.868 0.023 0.000 1.023 187 T HN 0.750 nan 8.240 nan 0.000 0.447 188 V N 2.114 121.793 119.914 -0.392 0.000 2.760 188 V HA 0.807 4.928 4.120 0.003 0.000 0.309 188 V C -0.451 175.500 176.094 -0.238 0.000 1.077 188 V CA -0.767 61.351 62.300 -0.303 0.000 0.910 188 V CB 2.231 33.789 31.823 -0.442 0.000 1.008 188 V HN 0.857 nan 8.190 nan 0.000 0.424 189 S N 3.824 119.510 115.700 -0.023 0.000 2.532 189 S HA 0.860 5.331 4.470 0.003 0.000 0.299 189 S C -1.273 173.383 174.600 0.093 0.000 1.105 189 S CA -0.394 57.804 58.200 -0.002 0.000 1.018 189 S CB 1.346 64.543 63.200 -0.005 0.000 1.021 189 S HN 0.697 nan 8.310 nan 0.000 0.483 190 I N 3.771 124.366 120.570 0.043 0.000 2.730 190 I HA 0.822 4.994 4.170 0.003 0.000 0.298 190 I C -0.884 175.322 176.117 0.149 0.000 1.089 190 I CA 0.186 61.589 61.300 0.172 0.000 1.041 190 I CB 2.275 40.405 38.000 0.216 0.000 1.235 190 I HN 0.822 nan 8.210 nan 0.000 0.423 191 S N 3.449 119.368 115.700 0.366 0.000 2.588 191 S HA 0.567 5.039 4.470 0.003 0.000 0.269 191 S C -1.097 173.827 174.600 0.540 0.000 1.157 191 S CA -1.060 57.447 58.200 0.513 0.000 0.824 191 S CB 1.158 64.571 63.200 0.354 0.000 1.126 191 S HN 0.644 nan 8.310 nan 0.000 0.464 192 E N 0.049 120.574 120.200 0.542 0.000 2.404 192 E HA 0.536 4.888 4.350 0.003 0.000 0.261 192 E C 0.490 177.187 176.600 0.161 0.000 1.074 192 E CA 0.650 57.195 56.400 0.241 0.000 0.917 192 E CB 0.591 30.373 29.700 0.137 0.000 0.965 192 E HN 1.218 nan 8.360 nan 0.000 0.433 193 G N 0.329 109.175 108.800 0.077 0.000 2.392 193 G HA2 0.170 4.132 3.960 0.003 0.000 0.677 193 G HA3 0.170 4.132 3.960 0.003 0.000 0.677 193 G C -0.153 174.777 174.900 0.050 0.000 1.334 193 G CA -0.791 44.342 45.100 0.055 0.000 0.961 193 G HN 0.702 nan 8.290 nan 0.000 0.616 194 G N 0.000 108.819 108.800 0.031 0.000 5.446 194 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 194 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 194 G CA 0.000 45.114 45.100 0.023 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925