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 2i51_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSLAPWRGA IAHALHRNRS LVYARYLQLA TVQPNGRPAN RTLVFRGFLE DATA SEQUENCE DTNQLRFITD TRSAKADQIQ QQPWAEICWY FPNTREQFRX AGDLTLISSD DATA SEQUENCE DSHQDLQPAR IAXWQELSDA ARLQFGWPYP GKPRXXXXGA FEPSPPDPIE DATA SEQUENCE PVPNFCLLLL DPVQVDHLEL RGEPQNRWLY HRNDQQEWSS EAINP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.048 0.000 0.946 0 G CA 0.000 45.161 45.100 0.101 0.000 0.502 3 L N 2.336 123.428 121.223 -0.218 0.000 2.540 3 L HA 0.279 4.619 4.340 0.000 0.000 0.276 3 L C 1.111 177.684 176.870 -0.495 0.000 1.212 3 L CA 0.339 54.953 54.840 -0.378 0.000 0.893 3 L CB -0.384 41.439 42.059 -0.393 0.000 1.138 3 L HN 0.990 nan 8.230 nan 0.000 0.491 4 A N 7.701 130.030 122.820 -0.818 0.000 2.425 4 A HA 0.334 4.654 4.320 0.000 0.000 0.242 4 A C -1.115 175.723 177.584 -1.244 0.000 1.077 4 A CA -0.880 50.394 52.037 -1.272 0.000 0.781 4 A CB -0.207 17.474 19.000 -2.198 0.000 1.020 4 A HN 0.692 nan 8.150 nan 0.000 0.494 5 P HA -0.091 nan 4.420 nan 0.000 0.230 5 P C 0.903 177.815 177.300 -0.647 0.000 1.158 5 P CA 1.064 63.816 63.100 -0.580 0.000 0.769 5 P CB -0.055 31.550 31.700 -0.158 0.000 0.807 6 W N -0.756 120.032 121.300 -0.853 0.000 3.290 6 W HA 0.272 4.932 4.660 -0.000 0.000 0.287 6 W C 1.193 177.385 176.519 -0.545 0.000 1.288 6 W CA -0.513 56.341 57.345 -0.819 0.000 1.725 6 W CB -0.964 27.869 29.460 -1.044 0.000 1.103 6 W HN -0.171 nan 8.180 nan 0.000 0.670 7 R N 1.457 121.481 120.500 -0.793 0.000 2.092 7 R HA -0.049 4.291 4.340 0.000 0.000 0.231 7 R C 2.621 178.656 176.300 -0.441 0.000 1.119 7 R CA 1.606 57.301 56.100 -0.674 0.000 0.970 7 R CB -1.280 28.496 30.300 -0.873 0.000 0.864 7 R HN 0.360 nan 8.270 nan 0.000 0.440 8 G N 0.744 109.304 108.800 -0.401 0.000 2.418 8 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 8 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 8 G C 1.601 176.315 174.900 -0.310 0.000 1.158 8 G CA 1.012 45.888 45.100 -0.373 0.000 0.771 8 G HN 0.420 nan 8.290 nan 0.000 0.545 9 A N 0.488 123.222 122.820 -0.142 0.000 1.902 9 A HA 0.007 4.327 4.320 0.000 0.000 0.217 9 A C 2.361 179.856 177.584 -0.148 0.000 1.181 9 A CA 1.610 53.647 52.037 0.001 0.000 0.623 9 A CB -0.364 18.674 19.000 0.063 0.000 0.818 9 A HN 0.399 nan 8.150 nan 0.000 0.443 10 I N -0.442 119.909 120.570 -0.366 0.000 2.353 10 I HA -0.086 4.084 4.170 0.000 0.000 0.248 10 I C 2.583 178.452 176.117 -0.413 0.000 1.119 10 I CA 1.223 62.120 61.300 -0.673 0.000 1.417 10 I CB -0.305 37.304 38.000 -0.653 0.000 1.078 10 I HN 0.281 nan 8.210 nan 0.000 0.421 11 A N -0.219 122.430 122.820 -0.286 0.000 1.908 11 A HA -0.273 4.047 4.320 0.000 0.000 0.218 11 A C 2.260 179.733 177.584 -0.184 0.000 1.181 11 A CA 1.976 53.879 52.037 -0.224 0.000 0.627 11 A CB -1.066 17.756 19.000 -0.297 0.000 0.818 11 A HN 0.567 nan 8.150 nan 0.000 0.445 12 H N -0.434 118.538 119.070 -0.164 0.000 2.353 12 H HA -0.013 4.543 4.556 0.000 0.000 0.300 12 H C 2.586 177.806 175.328 -0.180 0.000 1.090 12 H CA 1.393 57.373 56.048 -0.114 0.000 1.327 12 H CB -0.651 29.052 29.762 -0.097 0.000 1.383 12 H HN 0.517 nan 8.280 nan 0.000 0.508 13 A N 0.985 123.647 122.820 -0.263 0.000 1.877 13 A HA -0.113 4.207 4.320 0.000 0.000 0.216 13 A C 2.751 180.001 177.584 -0.556 0.000 1.186 13 A CA 1.156 52.784 52.037 -0.681 0.000 0.620 13 A CB -0.901 17.198 19.000 -1.501 0.000 0.822 13 A HN 0.285 nan 8.150 nan 0.000 0.443 14 L N -1.661 119.340 121.223 -0.369 0.000 2.046 14 L HA -0.214 4.126 4.340 0.000 0.000 0.208 14 L C 2.673 179.566 176.870 0.039 0.000 1.077 14 L CA 1.837 56.664 54.840 -0.023 0.000 0.747 14 L CB -0.626 41.476 42.059 0.072 0.000 0.896 14 L HN 0.632 nan 8.230 nan 0.000 0.432 15 H N 0.533 119.570 119.070 -0.055 0.000 2.321 15 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 15 H C 2.216 177.529 175.328 -0.025 0.000 1.087 15 H CA 1.693 57.729 56.048 -0.021 0.000 1.319 15 H CB 0.129 29.887 29.762 -0.006 0.000 1.379 15 H HN 0.077 nan 8.280 nan 0.000 0.501 16 R N -0.278 120.169 120.500 -0.089 0.000 2.307 16 R HA 0.094 4.434 4.340 0.000 0.000 0.199 16 R C 0.578 176.808 176.300 -0.117 0.000 1.000 16 R CA 0.691 56.711 56.100 -0.134 0.000 1.023 16 R CB 0.262 30.522 30.300 -0.065 0.000 0.908 16 R HN 0.423 nan 8.270 nan 0.000 0.473 17 N N 0.906 119.557 118.700 -0.082 0.000 2.235 17 N HA 0.016 4.756 4.740 0.000 0.000 0.231 17 N C 0.764 176.232 175.510 -0.070 0.000 1.177 17 N CA -0.057 52.970 53.050 -0.037 0.000 0.874 17 N CB 0.735 39.294 38.487 0.121 0.000 1.097 17 N HN 0.302 nan 8.380 nan 0.000 0.518 18 R N 0.534 120.970 120.500 -0.106 0.000 2.237 18 R HA -0.009 4.331 4.340 0.000 0.000 0.219 18 R C 1.576 177.813 176.300 -0.105 0.000 1.080 18 R CA 1.300 57.347 56.100 -0.088 0.000 0.995 18 R CB -0.411 29.826 30.300 -0.104 0.000 0.875 18 R HN 0.003 nan 8.270 nan 0.000 0.462 19 S N 0.638 116.265 115.700 -0.123 0.000 2.522 19 S HA 0.085 4.555 4.470 0.000 0.000 0.227 19 S C 0.838 175.335 174.600 -0.172 0.000 0.986 19 S CA -0.031 58.100 58.200 -0.116 0.000 0.929 19 S CB -0.103 63.040 63.200 -0.094 0.000 0.769 19 S HN 0.244 nan 8.310 nan 0.000 0.529 20 L N 1.992 123.056 121.223 -0.266 0.000 2.276 20 L HA 0.393 4.733 4.340 0.000 0.000 0.286 20 L C 1.022 177.586 176.870 -0.510 0.000 1.024 20 L CA -0.672 53.834 54.840 -0.558 0.000 0.826 20 L CB 1.658 43.240 42.059 -0.796 0.000 1.211 20 L HN -0.060 nan 8.230 nan 0.000 0.422 21 V N 2.626 122.303 119.914 -0.394 0.000 2.392 21 V HA -0.310 3.810 4.120 0.000 0.000 0.249 21 V C 1.783 177.595 176.094 -0.471 0.000 1.059 21 V CA 2.099 64.248 62.300 -0.252 0.000 1.051 21 V CB -0.833 30.951 31.823 -0.064 0.000 0.658 21 V HN 0.856 nan 8.190 nan 0.000 0.455 22 Y N -0.058 119.957 120.300 -0.474 0.000 2.578 22 Y HA 0.461 5.011 4.550 -0.000 0.000 0.297 22 Y C 2.099 177.714 175.900 -0.475 0.000 1.176 22 Y CA 0.402 57.971 58.100 -0.885 0.000 1.315 22 Y CB -1.030 37.238 38.460 -0.321 0.000 1.031 22 Y HN 0.063 nan 8.280 nan 0.000 0.524 23 A N 1.339 123.958 122.820 -0.335 0.000 2.172 23 A HA -0.046 4.274 4.320 0.000 0.000 0.216 23 A C 1.986 179.605 177.584 0.059 0.000 1.154 23 A CA 0.650 52.607 52.037 -0.132 0.000 0.701 23 A CB -0.495 18.470 19.000 -0.058 0.000 0.789 23 A HN 0.540 nan 8.150 nan 0.000 0.465 24 R N -1.186 119.328 120.500 0.023 0.000 2.388 24 R HA 0.151 4.491 4.340 0.000 0.000 0.247 24 R C -0.900 175.538 176.300 0.229 0.000 0.931 24 R CA -0.185 56.069 56.100 0.257 0.000 1.082 24 R CB 0.133 30.602 30.300 0.282 0.000 1.135 24 R HN 0.441 nan 8.270 nan 0.000 0.525 25 Y N 1.304 121.652 120.300 0.080 0.000 2.323 25 Y HA 0.385 4.935 4.550 0.000 0.000 0.331 25 Y C 0.175 175.979 175.900 -0.161 0.000 1.092 25 Y CA -2.203 55.887 58.100 -0.015 0.000 1.150 25 Y CB 0.894 39.396 38.460 0.070 0.000 1.200 25 Y HN -0.137 nan 8.280 nan 0.000 0.472 26 L N 0.311 121.461 121.223 -0.122 0.000 2.403 26 L HA 0.827 5.167 4.340 0.000 0.000 0.253 26 L C -1.270 175.512 176.870 -0.146 0.000 1.045 26 L CA -1.431 53.249 54.840 -0.266 0.000 0.845 26 L CB 1.710 43.315 42.059 -0.755 0.000 1.447 26 L HN 0.240 nan 8.230 nan 0.000 0.411 27 Q N 1.203 120.948 119.800 -0.092 0.000 2.322 27 Q HA 0.729 5.069 4.340 0.000 0.000 0.265 27 Q C -1.295 174.635 176.000 -0.117 0.000 0.985 27 Q CA -0.284 55.471 55.803 -0.081 0.000 0.849 27 Q CB 2.080 30.811 28.738 -0.011 0.000 1.274 27 Q HN 0.674 nan 8.270 nan 0.000 0.449 28 L N 1.878 123.001 121.223 -0.166 0.000 2.280 28 L HA 0.833 5.173 4.340 0.000 0.000 0.287 28 L C -1.080 175.727 176.870 -0.105 0.000 1.023 28 L CA -0.388 54.337 54.840 -0.192 0.000 0.819 28 L CB 1.040 42.907 42.059 -0.321 0.000 1.212 28 L HN 0.660 nan 8.230 nan 0.000 0.420 29 A N 3.537 126.324 122.820 -0.055 0.000 2.292 29 A HA 0.785 5.105 4.320 0.000 0.000 0.319 29 A C 0.051 177.640 177.584 0.008 0.000 1.206 29 A CA 0.092 52.122 52.037 -0.011 0.000 0.835 29 A CB 0.518 19.533 19.000 0.026 0.000 1.164 29 A HN 0.810 nan 8.150 nan 0.000 0.505 30 T N -1.313 113.250 114.554 0.015 0.000 2.883 30 T HA 0.742 5.092 4.350 0.000 0.000 0.284 30 T C -0.564 174.167 174.700 0.051 0.000 1.041 30 T CA -0.736 61.387 62.100 0.039 0.000 1.007 30 T CB 1.206 70.084 68.868 0.015 0.000 1.220 30 T HN 0.580 nan 8.240 nan 0.000 0.552 31 V N 1.431 121.382 119.914 0.063 0.000 2.555 31 V HA 0.415 4.535 4.120 0.000 0.000 0.302 31 V C -0.029 176.089 176.094 0.040 0.000 1.038 31 V CA -0.928 61.402 62.300 0.050 0.000 0.887 31 V CB 1.584 33.441 31.823 0.057 0.000 0.991 31 V HN 0.919 nan 8.190 nan 0.000 0.434 32 Q N 4.417 124.235 119.800 0.030 0.000 2.317 32 Q HA 0.260 4.600 4.340 0.000 0.000 0.229 32 Q C -1.648 174.367 176.000 0.026 0.000 0.984 32 Q CA -1.600 54.218 55.803 0.026 0.000 0.911 32 Q CB 0.712 29.462 28.738 0.021 0.000 1.217 32 Q HN 0.423 nan 8.270 nan 0.000 0.501 33 P HA -0.183 nan 4.420 nan 0.000 0.217 33 P C 0.414 177.724 177.300 0.017 0.000 1.148 33 P CA 1.346 64.459 63.100 0.022 0.000 0.828 33 P CB 0.061 31.774 31.700 0.022 0.000 0.783 34 N N -1.129 117.581 118.700 0.016 0.000 2.521 34 N HA 0.046 4.786 4.740 0.000 0.000 0.188 34 N C 1.228 176.746 175.510 0.012 0.000 1.146 34 N CA 0.931 53.989 53.050 0.013 0.000 0.893 34 N CB -1.052 37.442 38.487 0.012 0.000 0.975 34 N HN 0.203 nan 8.380 nan 0.000 0.451 35 G N -0.536 108.273 108.800 0.015 0.000 2.175 35 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 35 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 35 G C -0.028 174.881 174.900 0.015 0.000 0.982 35 G CA -0.030 45.078 45.100 0.014 0.000 0.641 35 G HN 0.490 nan 8.290 nan 0.000 0.527 36 R N 1.459 121.969 120.500 0.016 0.000 2.457 36 R HA 0.493 4.833 4.340 0.000 0.000 0.284 36 R C -2.118 174.194 176.300 0.020 0.000 1.024 36 R CA -1.574 54.536 56.100 0.016 0.000 1.025 36 R CB 1.162 31.470 30.300 0.013 0.000 1.063 36 R HN 0.167 nan 8.270 nan 0.000 0.493 37 P HA 0.156 nan 4.420 nan 0.000 0.274 37 P C -1.329 175.982 177.300 0.018 0.000 1.246 37 P CA -0.265 62.850 63.100 0.025 0.000 0.795 37 P CB 1.057 32.772 31.700 0.026 0.000 1.006 38 A N 1.128 123.957 122.820 0.015 0.000 2.515 38 A HA 0.675 4.995 4.320 0.000 0.000 0.298 38 A C -1.120 176.463 177.584 -0.003 0.000 1.059 38 A CA -0.447 51.593 52.037 0.005 0.000 0.698 38 A CB 1.301 20.304 19.000 0.004 0.000 1.289 38 A HN 0.560 nan 8.150 nan 0.000 0.404 39 N N 0.586 119.279 118.700 -0.011 0.000 2.455 39 N HA 0.569 5.309 4.740 0.000 0.000 0.285 39 N C -1.229 174.262 175.510 -0.033 0.000 1.080 39 N CA -0.429 52.608 53.050 -0.021 0.000 0.932 39 N CB 1.745 40.227 38.487 -0.007 0.000 1.610 39 N HN 0.924 nan 8.380 nan 0.000 0.493 40 R N 1.001 121.467 120.500 -0.056 0.000 2.710 40 R HA 0.526 4.866 4.340 0.000 0.000 0.270 40 R C -1.400 174.846 176.300 -0.091 0.000 1.021 40 R CA -0.441 55.620 56.100 -0.064 0.000 0.889 40 R CB -0.152 30.110 30.300 -0.063 0.000 1.243 40 R HN 0.367 nan 8.270 nan 0.000 0.464 41 T N 2.578 117.079 114.554 -0.088 0.000 2.897 41 T HA 0.543 4.893 4.350 0.000 0.000 0.294 41 T C 0.231 174.846 174.700 -0.141 0.000 1.004 41 T CA -0.302 61.734 62.100 -0.106 0.000 1.106 41 T CB 0.456 69.264 68.868 -0.098 0.000 0.949 41 T HN 0.349 nan 8.240 nan 0.000 0.520 42 L N 1.563 122.695 121.223 -0.151 0.000 2.327 42 L HA 0.657 4.997 4.340 0.000 0.000 0.258 42 L C -0.638 176.226 176.870 -0.010 0.000 1.024 42 L CA -1.473 53.299 54.840 -0.113 0.000 0.825 42 L CB 1.871 43.809 42.059 -0.203 0.000 1.386 42 L HN 0.277 nan 8.230 nan 0.000 0.417 43 V N 1.255 121.219 119.914 0.083 0.000 2.432 43 V HA 0.183 4.303 4.120 0.000 0.000 0.275 43 V C -0.265 175.981 176.094 0.253 0.000 1.043 43 V CA -0.334 62.085 62.300 0.197 0.000 0.925 43 V CB 1.123 33.037 31.823 0.153 0.000 0.985 43 V HN 0.431 nan 8.190 nan 0.000 0.466 44 F N 6.217 126.172 119.950 0.009 0.000 2.541 44 F HA 0.296 4.823 4.527 0.000 0.000 0.378 44 F C 0.995 176.676 175.800 -0.199 0.000 1.068 44 F CA -0.132 57.726 58.000 -0.237 0.000 1.199 44 F CB 0.267 39.026 39.000 -0.401 0.000 1.091 44 F HN 0.445 nan 8.300 nan 0.000 0.555 45 R N 4.889 124.820 120.500 -0.948 0.000 2.989 45 R HA 0.418 4.758 4.340 0.000 0.000 0.340 45 R C 0.166 175.864 176.300 -1.003 0.000 1.205 45 R CA -0.069 55.575 56.100 -0.759 0.000 1.235 45 R CB 0.387 30.460 30.300 -0.378 0.000 1.394 45 R HN 1.030 nan 8.270 nan 0.000 0.598 46 G N 0.529 108.223 108.800 -1.842 0.000 2.781 46 G HA2 -0.276 3.684 3.960 0.000 0.000 0.683 46 G HA3 -0.276 3.684 3.960 0.000 0.000 0.683 46 G C -0.595 173.848 174.900 -0.761 0.000 1.390 46 G CA -0.961 43.501 45.100 -1.063 0.000 0.850 46 G HN 0.179 nan 8.290 nan 0.000 0.557 47 F N -0.419 119.473 119.950 -0.097 0.000 2.375 47 F HA 0.545 5.072 4.527 -0.000 0.000 0.333 47 F C 1.001 176.763 175.800 -0.064 0.000 1.104 47 F CA -0.492 57.508 58.000 -0.001 0.000 1.149 47 F CB 1.373 40.420 39.000 0.079 0.000 1.190 47 F HN 0.530 nan 8.300 nan 0.000 0.533 48 L N 2.823 124.119 121.223 0.121 0.000 2.410 48 L HA 0.164 4.504 4.340 0.000 0.000 0.273 48 L C 0.256 177.170 176.870 0.073 0.000 1.144 48 L CA -0.167 54.705 54.840 0.053 0.000 0.863 48 L CB 0.261 42.340 42.059 0.033 0.000 1.140 48 L HN 0.668 nan 8.230 nan 0.000 0.463 49 E N 1.071 121.293 120.200 0.035 0.000 2.608 49 E HA 0.048 4.398 4.350 0.000 0.000 0.259 49 E C 0.400 177.009 176.600 0.015 0.000 0.951 49 E CA 0.468 56.881 56.400 0.020 0.000 0.945 49 E CB -0.306 29.397 29.700 0.005 0.000 0.916 49 E HN 0.802 nan 8.360 nan 0.000 0.477 50 D N -1.044 119.355 120.400 -0.002 0.000 3.041 50 D HA -0.205 4.435 4.640 0.000 0.000 0.220 50 D C 0.340 176.639 176.300 -0.002 0.000 1.157 50 D CA 1.715 55.707 54.000 -0.013 0.000 0.876 50 D CB -2.071 38.724 40.800 -0.008 0.000 1.107 50 D HN 1.379 nan 8.370 nan 0.000 0.422 51 T N -4.074 110.489 114.554 0.014 0.000 2.812 51 T HA 0.501 4.851 4.350 0.000 0.000 0.294 51 T C -0.042 174.684 174.700 0.043 0.000 1.159 51 T CA -0.778 61.346 62.100 0.041 0.000 1.008 51 T CB 1.910 70.825 68.868 0.078 0.000 1.289 51 T HN -0.085 nan 8.240 nan 0.000 0.514 52 N N 0.641 119.397 118.700 0.093 0.000 2.251 52 N HA 0.112 4.852 4.740 0.000 0.000 0.217 52 N C -0.223 175.571 175.510 0.473 0.000 1.124 52 N CA -0.080 53.061 53.050 0.152 0.000 0.843 52 N CB 0.492 39.014 38.487 0.058 0.000 1.024 52 N HN 0.570 nan 8.380 nan 0.000 0.501 53 Q N 0.712 120.733 119.800 0.367 0.000 2.259 53 Q HA 0.294 4.634 4.340 0.000 0.000 0.249 53 Q C -0.453 175.707 176.000 0.266 0.000 0.914 53 Q CA -0.437 55.542 55.803 0.293 0.000 0.904 53 Q CB 1.698 30.523 28.738 0.146 0.000 1.213 53 Q HN 0.031 nan 8.270 nan 0.000 0.428 54 L N 2.584 123.875 121.223 0.113 0.000 2.312 54 L HA 0.330 4.670 4.340 0.000 0.000 0.281 54 L C 0.263 176.887 176.870 -0.410 0.000 1.070 54 L CA 0.149 54.864 54.840 -0.210 0.000 0.805 54 L CB 0.751 42.744 42.059 -0.110 0.000 1.174 54 L HN 0.340 nan 8.230 nan 0.000 0.434 55 R N 2.911 122.996 120.500 -0.690 0.000 2.368 55 R HA 0.697 5.037 4.340 0.000 0.000 0.302 55 R C -1.251 174.422 176.300 -1.046 0.000 1.002 55 R CA -0.417 55.302 56.100 -0.636 0.000 0.929 55 R CB 1.066 31.109 30.300 -0.427 0.000 1.073 55 R HN 0.322 nan 8.270 nan 0.000 0.464 56 F N 1.944 121.815 119.950 -0.133 0.000 2.650 56 F HA 0.558 5.085 4.527 -0.000 0.000 0.320 56 F C 0.177 175.923 175.800 -0.091 0.000 1.091 56 F CA -1.286 56.649 58.000 -0.109 0.000 0.962 56 F CB 1.288 40.229 39.000 -0.098 0.000 1.363 56 F HN 0.334 nan 8.300 nan 0.000 0.482 57 I N -1.097 119.568 120.570 0.158 0.000 2.740 57 I HA 0.918 5.088 4.170 0.000 0.000 0.303 57 I C -0.884 175.300 176.117 0.111 0.000 1.044 57 I CA -0.417 60.926 61.300 0.071 0.000 1.064 57 I CB 2.332 40.486 38.000 0.255 0.000 1.249 57 I HN 0.587 nan 8.210 nan 0.000 0.433 58 T N 1.470 116.061 114.554 0.062 0.000 2.769 58 T HA 0.204 4.554 4.350 0.000 0.000 0.306 58 T C -1.899 172.936 174.700 0.225 0.000 1.400 58 T CA -0.480 61.690 62.100 0.117 0.000 1.007 58 T CB 1.914 70.791 68.868 0.014 0.000 1.392 58 T HN 0.845 nan 8.240 nan 0.000 0.500 59 D N 0.952 121.461 120.400 0.181 0.000 2.210 59 D HA 0.234 4.874 4.640 0.000 0.000 0.249 59 D C 1.606 177.937 176.300 0.053 0.000 1.078 59 D CA 0.080 54.198 54.000 0.197 0.000 0.875 59 D CB 1.990 42.800 40.800 0.016 0.000 1.175 59 D HN 0.714 nan 8.370 nan 0.000 0.440 60 T N 1.674 116.252 114.554 0.040 0.000 2.929 60 T HA -0.142 4.208 4.350 0.000 0.000 0.271 60 T C 1.539 176.220 174.700 -0.031 0.000 1.085 60 T CA 0.890 62.989 62.100 -0.003 0.000 1.125 60 T CB -0.017 68.851 68.868 -0.000 0.000 0.874 60 T HN 0.409 nan 8.240 nan 0.000 0.494 61 R N 1.891 122.324 120.500 -0.111 0.000 2.275 61 R HA 0.170 4.510 4.340 0.000 0.000 0.199 61 R C 1.222 177.429 176.300 -0.156 0.000 0.989 61 R CA 0.399 56.338 56.100 -0.269 0.000 1.016 61 R CB -0.070 29.757 30.300 -0.790 0.000 0.918 61 R HN 0.599 nan 8.270 nan 0.000 0.473 62 S N -0.087 115.568 115.700 -0.076 0.000 2.585 62 S HA 0.270 4.740 4.470 0.000 0.000 0.273 62 S C 1.339 175.950 174.600 0.017 0.000 1.339 62 S CA -0.255 57.931 58.200 -0.023 0.000 1.028 62 S CB 1.787 64.972 63.200 -0.025 0.000 0.906 62 S HN 0.184 nan 8.310 nan 0.000 0.528 63 A N 2.439 125.279 122.820 0.033 0.000 1.972 63 A HA -0.137 4.183 4.320 0.000 0.000 0.219 63 A C 2.172 179.768 177.584 0.021 0.000 1.169 63 A CA 1.680 53.740 52.037 0.038 0.000 0.635 63 A CB -0.920 18.102 19.000 0.037 0.000 0.810 63 A HN 1.028 nan 8.150 nan 0.000 0.446 64 K N -0.332 120.071 120.400 0.004 0.000 2.209 64 K HA 0.084 4.404 4.320 0.000 0.000 0.204 64 K C 1.927 178.526 176.600 -0.001 0.000 1.048 64 K CA 1.243 57.526 56.287 -0.007 0.000 0.940 64 K CB -0.465 32.017 32.500 -0.030 0.000 0.729 64 K HN 0.246 nan 8.250 nan 0.000 0.451 65 A N 1.993 124.815 122.820 0.003 0.000 1.902 65 A HA -0.228 4.092 4.320 0.000 0.000 0.217 65 A C 1.902 179.497 177.584 0.019 0.000 1.181 65 A CA 1.993 54.034 52.037 0.006 0.000 0.623 65 A CB -0.779 18.223 19.000 0.005 0.000 0.818 65 A HN 0.555 nan 8.150 nan 0.000 0.443 66 D N -0.967 119.450 120.400 0.028 0.000 2.144 66 D HA -0.136 4.504 4.640 0.000 0.000 0.200 66 D C 2.128 178.447 176.300 0.032 0.000 0.978 66 D CA 1.421 55.441 54.000 0.033 0.000 0.833 66 D CB -0.143 40.681 40.800 0.040 0.000 0.961 66 D HN 0.601 nan 8.370 nan 0.000 0.470 67 Q N -0.272 119.545 119.800 0.028 0.000 2.050 67 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 67 Q C 2.386 178.407 176.000 0.035 0.000 0.980 67 Q CA 1.222 57.042 55.803 0.030 0.000 0.840 67 Q CB -0.056 28.696 28.738 0.023 0.000 0.898 67 Q HN 0.427 nan 8.270 nan 0.000 0.424 68 I N 0.133 120.720 120.570 0.028 0.000 2.315 68 I HA -0.290 3.880 4.170 0.000 0.000 0.248 68 I C 2.541 178.686 176.117 0.047 0.000 1.117 68 I CA 0.861 62.181 61.300 0.034 0.000 1.404 68 I CB -0.231 37.777 38.000 0.012 0.000 1.071 68 I HN 0.111 nan 8.210 nan 0.000 0.419 69 Q N 0.018 119.844 119.800 0.042 0.000 2.135 69 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 69 Q C 2.147 178.177 176.000 0.050 0.000 0.981 69 Q CA 1.612 57.444 55.803 0.048 0.000 0.856 69 Q CB -0.567 28.195 28.738 0.040 0.000 0.902 69 Q HN 0.681 nan 8.270 nan 0.000 0.425 70 Q N -0.689 119.139 119.800 0.046 0.000 2.187 70 Q HA 0.004 4.344 4.340 0.000 0.000 0.199 70 Q C 0.836 176.870 176.000 0.056 0.000 0.957 70 Q CA 0.848 56.678 55.803 0.045 0.000 0.857 70 Q CB 0.344 29.104 28.738 0.038 0.000 0.929 70 Q HN 0.272 nan 8.270 nan 0.000 0.453 71 Q N -0.031 119.811 119.800 0.069 0.000 2.878 71 Q HA 0.160 4.500 4.340 0.000 0.000 0.232 71 Q C -2.412 173.661 176.000 0.122 0.000 0.893 71 Q CA -1.774 54.086 55.803 0.095 0.000 0.742 71 Q CB 1.380 30.171 28.738 0.088 0.000 1.354 71 Q HN -0.148 nan 8.270 nan 0.000 0.466 72 P HA -0.059 nan 4.420 nan 0.000 0.234 72 P C -0.253 177.144 177.300 0.162 0.000 1.167 72 P CA 0.388 63.561 63.100 0.121 0.000 0.763 72 P CB 0.033 31.797 31.700 0.106 0.000 0.835 73 W N 1.761 123.078 121.300 0.029 0.000 2.311 73 W HA 0.508 5.168 4.660 -0.000 0.000 0.310 73 W C -0.891 175.643 176.519 0.025 0.000 1.274 73 W CA -0.326 57.039 57.345 0.034 0.000 1.215 73 W CB 1.017 30.499 29.460 0.038 0.000 1.227 73 W HN -0.133 nan 8.180 nan 0.000 0.523 74 A N 4.407 127.109 122.820 -0.197 0.000 2.479 74 A HA 0.597 4.917 4.320 0.000 0.000 0.296 74 A C -1.452 176.058 177.584 -0.123 0.000 1.121 74 A CA -0.742 51.255 52.037 -0.067 0.000 0.743 74 A CB 2.141 21.077 19.000 -0.108 0.000 1.323 74 A HN 0.643 nan 8.150 nan 0.000 0.415 75 E N 0.760 120.964 120.200 0.006 0.000 2.241 75 E HA 0.545 4.895 4.350 0.000 0.000 0.263 75 E C -0.949 175.654 176.600 0.005 0.000 0.882 75 E CA -0.574 55.847 56.400 0.035 0.000 0.769 75 E CB 1.118 30.903 29.700 0.142 0.000 1.185 75 E HN 0.698 nan 8.360 nan 0.000 0.415 76 I N 0.836 121.405 120.570 -0.003 0.000 2.499 76 I HA 0.581 4.751 4.170 0.000 0.000 0.296 76 I C -0.582 175.592 176.117 0.094 0.000 0.992 76 I CA -0.922 60.376 61.300 -0.003 0.000 1.297 76 I CB 1.473 39.448 38.000 -0.042 0.000 1.410 76 I HN 0.488 nan 8.210 nan 0.000 0.507 77 C N 6.965 126.330 119.300 0.109 0.000 2.369 77 C HA 0.645 5.105 4.460 0.000 0.000 0.322 77 C C -1.213 173.945 174.990 0.280 0.000 1.258 77 C CA -0.202 58.937 59.018 0.202 0.000 1.487 77 C CB 0.855 28.686 27.740 0.152 0.000 2.165 77 C HN 0.875 nan 8.230 nan 0.000 0.483 78 W N 7.156 128.549 121.300 0.155 0.000 2.587 78 W HA 0.450 5.110 4.660 0.000 0.000 0.324 78 W C -1.858 174.774 176.519 0.188 0.000 1.008 78 W CA -1.066 56.336 57.345 0.095 0.000 1.265 78 W CB 0.866 30.358 29.460 0.054 0.000 1.328 78 W HN 0.719 nan 8.180 nan 0.000 0.432 79 Y N 6.059 126.536 120.300 0.294 0.000 2.352 79 Y HA 0.546 5.096 4.550 -0.000 0.000 0.339 79 Y C -1.474 174.425 175.900 -0.003 0.000 0.992 79 Y CA -1.502 56.707 58.100 0.181 0.000 1.100 79 Y CB 0.771 39.331 38.460 0.166 0.000 1.192 79 Y HN 0.178 nan 8.280 nan 0.000 0.458 80 F N 8.637 128.219 119.950 -0.615 0.000 2.332 80 F HA 0.384 4.911 4.527 -0.000 0.000 0.368 80 F C -1.789 173.579 175.800 -0.721 0.000 1.110 80 F CA -2.115 55.599 58.000 -0.477 0.000 1.087 80 F CB 1.435 40.250 39.000 -0.309 0.000 1.235 80 F HN 0.475 nan 8.300 nan 0.000 0.470 81 P HA -0.050 nan 4.420 nan 0.000 0.222 81 P C 1.076 178.372 177.300 -0.007 0.000 1.153 81 P CA 1.000 64.025 63.100 -0.124 0.000 0.798 81 P CB 0.367 32.182 31.700 0.192 0.000 0.796 82 N N -1.346 117.349 118.700 -0.008 0.000 2.333 82 N HA -0.053 4.687 4.740 0.000 0.000 0.178 82 N C 1.475 176.984 175.510 -0.002 0.000 1.018 82 N CA 1.618 54.671 53.050 0.005 0.000 0.882 82 N CB -0.832 37.646 38.487 -0.015 0.000 0.984 82 N HN 0.206 nan 8.380 nan 0.000 0.434 83 T N -2.178 112.365 114.554 -0.019 0.000 3.081 83 T HA 0.230 4.580 4.350 0.000 0.000 0.250 83 T C 0.339 175.039 174.700 -0.001 0.000 1.100 83 T CA -0.294 61.795 62.100 -0.020 0.000 1.038 83 T CB 0.167 69.006 68.868 -0.049 0.000 0.962 83 T HN 0.109 nan 8.240 nan 0.000 0.516 84 R N 1.905 122.394 120.500 -0.020 0.000 3.267 84 R HA -0.130 4.210 4.340 0.000 0.000 0.254 84 R C -0.564 175.815 176.300 0.132 0.000 0.993 84 R CA 0.914 57.070 56.100 0.093 0.000 0.670 84 R CB -2.131 28.265 30.300 0.160 0.000 1.125 84 R HN 0.901 nan 8.270 nan 0.000 0.434 85 E N 0.089 120.321 120.200 0.054 0.000 2.317 85 E HA 0.466 4.816 4.350 0.000 0.000 0.270 85 E C -1.033 175.727 176.600 0.266 0.000 0.885 85 E CA -1.149 55.330 56.400 0.131 0.000 0.760 85 E CB 2.256 32.005 29.700 0.082 0.000 1.227 85 E HN 0.232 nan 8.360 nan 0.000 0.434 86 Q N 2.384 122.337 119.800 0.254 0.000 2.353 86 Q HA 0.439 4.779 4.340 0.000 0.000 0.268 86 Q C -1.905 174.197 176.000 0.170 0.000 1.045 86 Q CA -0.769 55.247 55.803 0.354 0.000 0.811 86 Q CB 1.308 30.244 28.738 0.330 0.000 1.305 86 Q HN 0.537 nan 8.270 nan 0.000 0.447 87 F N 2.183 122.327 119.950 0.323 0.000 2.467 87 F HA 0.560 5.087 4.527 0.000 0.000 0.336 87 F C 0.301 176.243 175.800 0.237 0.000 1.123 87 F CA -0.604 57.539 58.000 0.238 0.000 0.964 87 F CB 1.662 40.729 39.000 0.112 0.000 1.136 87 F HN 0.441 nan 8.300 nan 0.000 0.447 91 G N 0.560 108.707 108.800 -1.088 0.000 2.325 91 G HA2 0.507 4.467 3.960 0.000 0.000 0.295 91 G HA3 0.507 4.467 3.960 0.000 0.000 0.295 91 G C -2.111 172.094 174.900 -1.158 0.000 1.274 91 G CA -0.548 43.742 45.100 -1.350 0.000 0.857 91 G HN 0.678 nan 8.290 nan 0.000 0.499 92 D N 0.328 120.392 120.400 -0.560 0.000 2.255 92 D HA 0.519 5.159 4.640 0.000 0.000 0.249 92 D C 0.088 176.314 176.300 -0.122 0.000 1.078 92 D CA 0.088 53.965 54.000 -0.204 0.000 0.896 92 D CB 1.949 42.759 40.800 0.017 0.000 1.194 92 D HN 0.239 nan 8.370 nan 0.000 0.429 93 L N 1.080 122.264 121.223 -0.064 0.000 2.343 93 L HA 0.353 4.693 4.340 0.000 0.000 0.275 93 L C 0.442 177.298 176.870 -0.024 0.000 1.056 93 L CA -0.358 54.460 54.840 -0.037 0.000 0.804 93 L CB 1.534 43.574 42.059 -0.033 0.000 1.203 93 L HN 0.170 nan 8.230 nan 0.000 0.440 94 T N 3.372 117.892 114.554 -0.056 0.000 2.809 94 T HA 0.439 4.789 4.350 0.000 0.000 0.284 94 T C -0.723 173.893 174.700 -0.139 0.000 0.992 94 T CA -0.369 61.645 62.100 -0.143 0.000 0.957 94 T CB 1.538 70.257 68.868 -0.249 0.000 0.942 94 T HN 0.168 nan 8.240 nan 0.000 0.439 95 L N 4.917 126.084 121.223 -0.094 0.000 2.265 95 L HA 0.616 4.956 4.340 0.000 0.000 0.289 95 L C -1.218 175.635 176.870 -0.029 0.000 1.033 95 L CA -0.512 54.295 54.840 -0.055 0.000 0.814 95 L CB 0.403 42.462 42.059 -0.001 0.000 1.203 95 L HN 0.562 nan 8.230 nan 0.000 0.423 96 I N 4.887 125.411 120.570 -0.077 0.000 2.359 96 I HA 0.402 4.572 4.170 0.000 0.000 0.284 96 I C 0.502 176.586 176.117 -0.056 0.000 1.018 96 I CA 0.183 61.471 61.300 -0.019 0.000 1.173 96 I CB 1.163 39.125 38.000 -0.065 0.000 1.326 96 I HN 0.719 nan 8.210 nan 0.000 0.462 97 S N 2.947 118.643 115.700 -0.008 0.000 2.618 97 S HA 0.394 4.864 4.470 0.000 0.000 0.284 97 S C 1.121 175.704 174.600 -0.029 0.000 1.102 97 S CA 0.177 58.349 58.200 -0.046 0.000 0.984 97 S CB 0.765 63.948 63.200 -0.027 0.000 1.280 97 S HN 0.521 nan 8.310 nan 0.000 0.525 98 S N 0.201 115.880 115.700 -0.036 0.000 2.593 98 S HA 0.099 4.569 4.470 0.000 0.000 0.217 98 S C 0.327 174.913 174.600 -0.024 0.000 0.966 98 S CA 0.155 58.333 58.200 -0.037 0.000 0.914 98 S CB -1.095 62.073 63.200 -0.053 0.000 0.776 98 S HN 0.825 nan 8.310 nan 0.000 0.523 99 D N 1.702 122.093 120.400 -0.015 0.000 2.384 99 D HA 0.287 4.927 4.640 0.000 0.000 0.244 99 D C 0.617 176.903 176.300 -0.023 0.000 1.251 99 D CA 0.294 54.284 54.000 -0.017 0.000 0.961 99 D CB -0.010 40.781 40.800 -0.015 0.000 1.116 99 D HN 0.191 nan 8.370 nan 0.000 0.484 100 D N -1.598 118.781 120.400 -0.036 0.000 2.319 100 D HA 0.070 4.710 4.640 0.000 0.000 0.230 100 D C 1.588 177.840 176.300 -0.081 0.000 1.094 100 D CA 0.643 54.617 54.000 -0.043 0.000 0.856 100 D CB -0.542 40.236 40.800 -0.036 0.000 0.915 100 D HN 0.396 nan 8.370 nan 0.000 0.517 101 S N -1.292 114.327 115.700 -0.135 0.000 2.461 101 S HA -0.005 4.465 4.470 0.000 0.000 0.228 101 S C 0.634 174.912 174.600 -0.537 0.000 1.005 101 S CA 0.690 58.694 58.200 -0.327 0.000 0.942 101 S CB -0.373 62.590 63.200 -0.395 0.000 0.776 101 S HN 0.735 nan 8.310 nan 0.000 0.514 102 H N 0.659 119.725 119.070 -0.006 0.000 2.511 102 H HA 0.380 4.936 4.556 0.000 0.000 0.228 102 H C 0.643 175.968 175.328 -0.005 0.000 1.424 102 H CA -0.574 55.471 56.048 -0.004 0.000 1.321 102 H CB 0.485 30.244 29.762 -0.005 0.000 1.720 102 H HN 0.099 nan 8.280 nan 0.000 0.512 103 Q N 0.845 120.678 119.800 0.056 0.000 2.170 103 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 103 Q C 1.469 177.495 176.000 0.043 0.000 0.976 103 Q CA 1.438 57.262 55.803 0.035 0.000 0.858 103 Q CB 0.110 28.854 28.738 0.010 0.000 0.907 103 Q HN 0.768 nan 8.270 nan 0.000 0.433 104 D N -0.054 120.378 120.400 0.054 0.000 2.310 104 D HA -0.149 4.491 4.640 0.000 0.000 0.212 104 D C 1.440 177.765 176.300 0.043 0.000 0.965 104 D CA 0.640 54.667 54.000 0.045 0.000 0.879 104 D CB -0.253 40.575 40.800 0.046 0.000 0.921 104 D HN 0.268 nan 8.370 nan 0.000 0.510 105 L N -0.167 121.090 121.223 0.057 0.000 2.667 105 L HA 0.117 4.457 4.340 0.000 0.000 0.232 105 L C 2.137 179.025 176.870 0.030 0.000 1.138 105 L CA -0.238 54.622 54.840 0.033 0.000 0.921 105 L CB 0.234 42.299 42.059 0.009 0.000 1.180 105 L HN -0.189 nan 8.230 nan 0.000 0.487 106 Q N 0.459 120.279 119.800 0.034 0.000 2.084 106 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 106 Q C -0.365 175.648 176.000 0.022 0.000 0.978 106 Q CA 1.598 57.416 55.803 0.024 0.000 0.844 106 Q CB -1.275 27.471 28.738 0.013 0.000 0.898 106 Q HN 0.374 nan 8.270 nan 0.000 0.426 107 P HA -0.133 nan 4.420 nan 0.000 0.216 107 P C 1.005 178.320 177.300 0.026 0.000 1.150 107 P CA 2.031 65.143 63.100 0.019 0.000 0.843 107 P CB -0.164 31.544 31.700 0.014 0.000 0.787 108 A N -0.240 122.594 122.820 0.024 0.000 1.930 108 A HA -0.211 4.109 4.320 0.000 0.000 0.217 108 A C 2.410 180.027 177.584 0.054 0.000 1.175 108 A CA 1.610 53.662 52.037 0.025 0.000 0.627 108 A CB -1.136 17.869 19.000 0.009 0.000 0.815 108 A HN 0.044 nan 8.150 nan 0.000 0.443 109 R N -0.207 120.331 120.500 0.064 0.000 2.081 109 R HA -0.082 4.258 4.340 0.000 0.000 0.235 109 R C 1.905 178.331 176.300 0.210 0.000 1.131 109 R CA 1.784 57.967 56.100 0.138 0.000 0.960 109 R CB -0.414 29.936 30.300 0.083 0.000 0.856 109 R HN 0.523 nan 8.270 nan 0.000 0.436 110 I N 1.451 122.084 120.570 0.104 0.000 2.226 110 I HA -0.175 3.995 4.170 0.000 0.000 0.245 110 I C 1.573 177.756 176.117 0.110 0.000 1.100 110 I CA 0.775 62.124 61.300 0.081 0.000 1.374 110 I CB -0.483 37.534 38.000 0.028 0.000 1.057 110 I HN 0.266 nan 8.210 nan 0.000 0.413 114 Q N 1.277 121.038 119.800 -0.064 0.000 2.224 114 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 114 Q C 1.359 177.253 176.000 -0.177 0.000 0.970 114 Q CA 1.842 57.564 55.803 -0.136 0.000 0.865 114 Q CB -0.093 28.637 28.738 -0.013 0.000 0.922 114 Q HN 0.359 nan 8.270 nan 0.000 0.445 115 E N 0.071 120.188 120.200 -0.140 0.000 2.435 115 E HA 0.022 4.372 4.350 0.000 0.000 0.195 115 E C 0.008 176.514 176.600 -0.156 0.000 1.029 115 E CA -0.108 56.219 56.400 -0.121 0.000 0.865 115 E CB 0.251 29.905 29.700 -0.077 0.000 0.833 115 E HN 0.262 nan 8.360 nan 0.000 0.510 116 L N 1.533 122.610 121.223 -0.243 0.000 2.476 116 L HA 0.058 4.398 4.340 0.000 0.000 0.264 116 L C 0.916 177.642 176.870 -0.240 0.000 1.224 116 L CA -0.482 54.210 54.840 -0.246 0.000 0.821 116 L CB 0.437 42.270 42.059 -0.376 0.000 1.101 116 L HN 0.082 nan 8.230 nan 0.000 0.488 117 S N -0.711 114.884 115.700 -0.174 0.000 2.600 117 S HA 0.055 4.525 4.470 0.000 0.000 0.265 117 S C 0.544 175.026 174.600 -0.196 0.000 1.325 117 S CA -0.763 57.347 58.200 -0.149 0.000 1.002 117 S CB 1.060 64.208 63.200 -0.088 0.000 0.921 117 S HN 0.566 nan 8.310 nan 0.000 0.554 118 D N 1.371 121.678 120.400 -0.154 0.000 2.149 118 D HA -0.064 4.576 4.640 0.000 0.000 0.198 118 D C 2.193 178.419 176.300 -0.124 0.000 0.990 118 D CA 1.773 55.684 54.000 -0.149 0.000 0.839 118 D CB -0.835 39.912 40.800 -0.087 0.000 0.948 118 D HN 0.708 nan 8.370 nan 0.000 0.460 119 A N 0.983 123.751 122.820 -0.087 0.000 1.902 119 A HA -0.053 4.267 4.320 0.000 0.000 0.217 119 A C 2.323 179.830 177.584 -0.127 0.000 1.181 119 A CA 2.215 54.212 52.037 -0.067 0.000 0.623 119 A CB -0.678 18.307 19.000 -0.024 0.000 0.818 119 A HN 0.240 nan 8.150 nan 0.000 0.443 120 A N -0.257 122.487 122.820 -0.126 0.000 1.902 120 A HA -0.152 4.168 4.320 0.000 0.000 0.217 120 A C 2.243 179.781 177.584 -0.076 0.000 1.181 120 A CA 1.480 53.452 52.037 -0.108 0.000 0.623 120 A CB -0.473 18.492 19.000 -0.058 0.000 0.818 120 A HN 0.536 nan 8.150 nan 0.000 0.443 121 R N -1.224 119.146 120.500 -0.218 0.000 2.096 121 R HA -0.110 4.230 4.340 0.000 0.000 0.235 121 R C 2.051 178.355 176.300 0.006 0.000 1.127 121 R CA 1.371 57.311 56.100 -0.267 0.000 0.968 121 R CB -0.547 29.313 30.300 -0.733 0.000 0.861 121 R HN 0.475 nan 8.270 nan 0.000 0.440 122 L N 1.629 122.784 121.223 -0.113 0.000 2.127 122 L HA -0.206 4.134 4.340 0.000 0.000 0.211 122 L C 2.005 178.639 176.870 -0.394 0.000 1.089 122 L CA 1.716 56.490 54.840 -0.110 0.000 0.757 122 L CB -0.277 41.753 42.059 -0.049 0.000 0.899 122 L HN 0.166 nan 8.230 nan 0.000 0.434 123 Q N -1.470 117.876 119.800 -0.756 0.000 2.234 123 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 123 Q C 1.942 177.417 176.000 -0.875 0.000 0.980 123 Q CA 1.568 56.471 55.803 -1.500 0.000 0.869 123 Q CB -0.261 27.640 28.738 -1.396 0.000 0.912 123 Q HN 0.507 nan 8.270 nan 0.000 0.436 124 F N -0.616 119.201 119.950 -0.222 0.000 2.699 124 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 124 F C 1.973 177.783 175.800 0.018 0.000 1.154 124 F CA 0.850 58.846 58.000 -0.006 0.000 1.457 124 F CB 0.049 39.167 39.000 0.196 0.000 1.106 124 F HN 0.057 nan 8.300 nan 0.000 0.585 125 G N -1.791 107.066 108.800 0.096 0.000 3.233 125 G HA2 -0.021 3.939 3.960 0.000 0.000 0.234 125 G HA3 -0.021 3.939 3.960 0.000 0.000 0.234 125 G C 0.129 175.148 174.900 0.199 0.000 1.137 125 G CA -0.331 44.852 45.100 0.139 0.000 0.763 125 G HN 0.011 nan 8.290 nan 0.000 0.549 126 W N 1.453 122.715 121.300 -0.063 0.000 2.093 126 W HA 0.374 5.034 4.660 -0.000 0.000 0.352 126 W C -1.630 174.762 176.519 -0.212 0.000 1.294 126 W CA -2.763 54.466 57.345 -0.194 0.000 1.290 126 W CB -0.179 29.234 29.460 -0.078 0.000 1.149 126 W HN -0.058 nan 8.180 nan 0.000 0.606 127 P HA -0.071 nan 4.420 nan 0.000 0.271 127 P C -0.848 176.499 177.300 0.078 0.000 1.244 127 P CA -0.271 62.784 63.100 -0.076 0.000 0.793 127 P CB 0.319 31.885 31.700 -0.224 0.000 0.984 128 Y N 2.461 122.769 120.300 0.013 0.000 2.650 128 Y HA 0.056 4.606 4.550 -0.000 0.000 0.331 128 Y C -1.557 174.379 175.900 0.060 0.000 1.165 128 Y CA -1.378 56.746 58.100 0.041 0.000 1.473 128 Y CB -0.571 37.906 38.460 0.027 0.000 1.224 128 Y HN 0.255 nan 8.280 nan 0.000 0.533 129 P HA 0.115 nan 4.420 nan 0.000 0.268 129 P C 0.676 178.110 177.300 0.223 0.000 1.204 129 P CA 1.194 64.374 63.100 0.133 0.000 0.768 129 P CB 0.878 32.594 31.700 0.026 0.000 0.842 130 G N 1.372 110.271 108.800 0.164 0.000 2.199 130 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 130 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 130 G C 0.269 175.239 174.900 0.117 0.000 0.982 130 G CA -0.068 45.110 45.100 0.130 0.000 0.632 130 G HN 0.545 nan 8.290 nan 0.000 0.529 131 K N 0.977 121.464 120.400 0.144 0.000 2.107 131 K HA 0.477 4.797 4.320 0.000 0.000 0.251 131 K C -2.107 174.532 176.600 0.065 0.000 1.012 131 K CA -1.709 54.625 56.287 0.078 0.000 0.920 131 K CB -0.072 32.464 32.500 0.059 0.000 1.033 131 K HN 0.070 nan 8.250 nan 0.000 0.478 132 P HA 0.036 nan 4.420 nan 0.000 0.262 132 P C 0.049 177.377 177.300 0.047 0.000 1.182 132 P CA 0.004 63.124 63.100 0.032 0.000 0.761 132 P CB 0.430 32.139 31.700 0.016 0.000 0.795 139 A N 0.333 123.131 122.820 -0.038 0.000 2.076 139 A HA 0.246 4.566 4.320 0.000 0.000 0.220 139 A C 1.573 178.921 177.584 -0.393 0.000 1.160 139 A CA 1.290 53.194 52.037 -0.222 0.000 0.653 139 A CB -0.518 18.272 19.000 -0.351 0.000 0.801 139 A HN 0.406 nan 8.150 nan 0.000 0.455 140 F N -0.433 119.431 119.950 -0.143 0.000 2.664 140 F HA 0.165 4.692 4.527 0.000 0.000 0.303 140 F C 0.605 176.429 175.800 0.039 0.000 1.092 140 F CA 0.368 58.184 58.000 -0.307 0.000 1.305 140 F CB 0.631 39.254 39.000 -0.628 0.000 1.054 140 F HN 0.034 nan 8.300 nan 0.000 0.565 141 E N 0.615 120.922 120.200 0.179 0.000 3.898 141 E HA 0.207 4.557 4.350 0.000 0.000 0.219 141 E C -2.308 174.373 176.600 0.135 0.000 1.207 141 E CA -1.366 55.142 56.400 0.181 0.000 1.240 141 E CB 0.043 29.818 29.700 0.124 0.000 1.239 141 E HN 0.101 nan 8.360 nan 0.000 0.422 142 P HA 0.272 nan 4.420 nan 0.000 0.274 142 P C 0.049 177.408 177.300 0.099 0.000 1.256 142 P CA -0.367 62.800 63.100 0.112 0.000 0.795 142 P CB 0.774 32.553 31.700 0.132 0.000 1.038 143 S N 1.414 117.159 115.700 0.075 0.000 2.549 143 S HA 0.145 4.615 4.470 0.000 0.000 0.286 143 S C -2.028 172.616 174.600 0.073 0.000 1.314 143 S CA -0.427 57.811 58.200 0.064 0.000 1.062 143 S CB -1.021 62.210 63.200 0.051 0.000 0.865 143 S HN 0.393 nan 8.310 nan 0.000 0.498 144 P HA 0.199 nan 4.420 nan 0.000 0.263 144 P C -2.305 175.038 177.300 0.072 0.000 1.195 144 P CA -0.843 62.290 63.100 0.056 0.000 0.762 144 P CB -0.450 31.268 31.700 0.030 0.000 0.799 145 P HA -0.015 nan 4.420 nan 0.000 0.268 145 P C -0.093 177.309 177.300 0.170 0.000 1.208 145 P CA 0.067 63.276 63.100 0.181 0.000 0.777 145 P CB 0.321 32.231 31.700 0.350 0.000 0.875 146 D N 3.093 123.601 120.400 0.180 0.000 2.531 146 D HA -0.060 4.580 4.640 0.000 0.000 0.239 146 D C -1.332 175.135 176.300 0.278 0.000 1.144 146 D CA -0.912 53.185 54.000 0.163 0.000 0.869 146 D CB 0.607 41.475 40.800 0.115 0.000 1.160 146 D HN 0.211 nan 8.370 nan 0.000 0.484 147 P HA -0.007 nan 4.420 nan 0.000 0.245 147 P C 1.160 178.522 177.300 0.102 0.000 1.212 147 P CA 0.172 63.273 63.100 0.001 0.000 0.774 147 P CB 0.543 32.192 31.700 -0.084 0.000 0.999 148 I N -0.367 120.320 120.570 0.194 0.000 3.172 148 I HA 0.170 4.340 4.170 0.000 0.000 0.278 148 I C 0.767 176.987 176.117 0.172 0.000 1.174 148 I CA 0.501 61.889 61.300 0.146 0.000 1.445 148 I CB -0.737 37.301 38.000 0.064 0.000 1.175 148 I HN -0.027 nan 8.210 nan 0.000 0.447 149 E N 3.302 123.567 120.200 0.108 0.000 2.155 149 E HA 0.310 4.660 4.350 0.000 0.000 0.264 149 E C -2.377 173.895 176.600 -0.547 0.000 0.886 149 E CA -2.045 54.275 56.400 -0.133 0.000 0.752 149 E CB 1.830 31.473 29.700 -0.094 0.000 1.133 149 E HN 0.030 nan 8.360 nan 0.000 0.414 150 P HA -0.030 nan 4.420 nan 0.000 0.271 150 P C 0.050 176.732 177.300 -1.031 0.000 1.218 150 P CA -0.329 61.637 63.100 -1.890 0.000 0.780 150 P CB 0.658 31.659 31.700 -1.166 0.000 0.901 151 V N -0.019 119.229 119.914 -1.110 0.000 3.003 151 V HA 0.214 4.335 4.120 0.000 0.000 0.305 151 V C -1.675 174.248 176.094 -0.284 0.000 1.078 151 V CA -1.548 60.476 62.300 -0.461 0.000 1.083 151 V CB -0.130 31.545 31.823 -0.246 0.000 1.039 151 V HN 0.331 nan 8.190 nan 0.000 0.481 152 P HA -0.083 nan 4.420 nan 0.000 0.220 152 P C 1.001 178.277 177.300 -0.041 0.000 1.148 152 P CA 1.440 64.489 63.100 -0.084 0.000 0.803 152 P CB -0.143 31.529 31.700 -0.047 0.000 0.782 153 N N -1.041 117.662 118.700 0.004 0.000 2.398 153 N HA -0.069 4.671 4.740 0.000 0.000 0.188 153 N C 0.028 175.612 175.510 0.123 0.000 1.122 153 N CA -0.144 52.946 53.050 0.067 0.000 0.866 153 N CB -0.612 37.940 38.487 0.107 0.000 0.970 153 N HN 0.113 nan 8.380 nan 0.000 0.462 154 F N 2.139 121.967 119.950 -0.203 0.000 2.467 154 F HA 0.302 4.829 4.527 -0.000 0.000 0.362 154 F C -0.372 175.304 175.800 -0.208 0.000 1.090 154 F CA -1.026 56.723 58.000 -0.419 0.000 1.202 154 F CB 0.503 39.054 39.000 -0.748 0.000 1.113 154 F HN -0.030 nan 8.300 nan 0.000 0.541 155 C N 7.430 126.230 119.300 -0.833 0.000 2.417 155 C HA 0.558 5.018 4.460 0.000 0.000 0.324 155 C C -0.375 174.048 174.990 -0.945 0.000 1.240 155 C CA -1.121 57.491 59.018 -0.675 0.000 1.632 155 C CB 0.944 28.513 27.740 -0.286 0.000 2.241 155 C HN 0.833 nan 8.230 nan 0.000 0.499 156 L N 3.785 124.647 121.223 -0.600 0.000 2.305 156 L HA 0.720 5.060 4.340 0.000 0.000 0.281 156 L C -0.672 176.093 176.870 -0.175 0.000 1.085 156 L CA -0.008 54.639 54.840 -0.321 0.000 0.813 156 L CB 0.810 42.777 42.059 -0.154 0.000 1.157 156 L HN 0.644 nan 8.230 nan 0.000 0.436 157 L N 6.190 127.364 121.223 -0.081 0.000 2.333 157 L HA 0.604 4.944 4.340 0.000 0.000 0.280 157 L C -1.416 175.495 176.870 0.069 0.000 1.004 157 L CA -0.193 54.647 54.840 -0.001 0.000 0.820 157 L CB 1.405 43.493 42.059 0.049 0.000 1.247 157 L HN 0.593 nan 8.230 nan 0.000 0.416 158 L N 5.426 126.663 121.223 0.025 0.000 2.329 158 L HA 0.568 4.908 4.340 0.000 0.000 0.279 158 L C -0.988 175.929 176.870 0.078 0.000 1.014 158 L CA -0.868 53.993 54.840 0.035 0.000 0.814 158 L CB 1.956 44.001 42.059 -0.024 0.000 1.257 158 L HN 0.530 nan 8.230 nan 0.000 0.424 159 L N 2.391 123.697 121.223 0.140 0.000 2.313 159 L HA 0.481 4.821 4.340 0.000 0.000 0.283 159 L C -0.881 176.051 176.870 0.103 0.000 1.013 159 L CA 0.007 54.907 54.840 0.100 0.000 0.816 159 L CB 1.580 43.741 42.059 0.169 0.000 1.236 159 L HN 0.427 nan 8.230 nan 0.000 0.419 160 D N 6.535 126.966 120.400 0.052 0.000 2.473 160 D HA 0.432 5.072 4.640 0.000 0.000 0.226 160 D C -2.559 173.801 176.300 0.100 0.000 1.089 160 D CA -1.920 52.150 54.000 0.117 0.000 0.883 160 D CB 1.129 41.980 40.800 0.086 0.000 1.029 160 D HN 0.293 nan 8.370 nan 0.000 0.517 161 P HA 0.013 nan 4.420 nan 0.000 0.271 161 P C 0.749 178.257 177.300 0.347 0.000 1.216 161 P CA -0.292 62.922 63.100 0.189 0.000 0.771 161 P CB 1.298 33.074 31.700 0.127 0.000 0.864 162 V N -0.000 120.014 119.914 0.167 0.000 3.645 162 V HA 0.282 4.402 4.120 0.000 0.000 0.275 162 V C 0.347 176.530 176.094 0.149 0.000 1.356 162 V CA 0.563 62.897 62.300 0.056 0.000 1.051 162 V CB -0.377 31.474 31.823 0.048 0.000 0.828 162 V HN 0.458 nan 8.190 nan 0.000 0.441 163 Q N 0.131 120.141 119.800 0.349 0.000 2.309 163 Q HA 0.706 5.046 4.340 0.000 0.000 0.273 163 Q C -2.200 173.999 176.000 0.332 0.000 1.040 163 Q CA -0.440 55.631 55.803 0.448 0.000 0.834 163 Q CB 3.149 32.157 28.738 0.451 0.000 1.345 163 Q HN 0.216 nan 8.270 nan 0.000 0.414 164 V N 2.849 122.980 119.914 0.362 0.000 2.686 164 V HA 0.390 4.510 4.120 0.000 0.000 0.306 164 V C -1.346 174.970 176.094 0.370 0.000 1.065 164 V CA -0.712 61.691 62.300 0.171 0.000 0.894 164 V CB 2.000 33.623 31.823 -0.333 0.000 1.004 164 V HN 0.786 nan 8.190 nan 0.000 0.424 165 D N 2.695 123.275 120.400 0.301 0.000 2.440 165 D HA 0.280 4.920 4.640 0.000 0.000 0.239 165 D C -0.760 175.709 176.300 0.282 0.000 1.084 165 D CA -0.176 53.999 54.000 0.292 0.000 0.843 165 D CB 0.938 41.864 40.800 0.210 0.000 1.097 165 D HN 0.732 nan 8.370 nan 0.000 0.531 166 H N 4.656 123.821 119.070 0.157 0.000 2.551 166 H HA 0.449 5.005 4.556 0.000 0.000 0.321 166 H C -1.335 173.975 175.328 -0.031 0.000 1.028 166 H CA -1.018 54.974 56.048 -0.094 0.000 1.215 166 H CB 1.314 31.033 29.762 -0.071 0.000 1.414 166 H HN 0.252 nan 8.280 nan 0.000 0.480 167 L N 5.512 126.644 121.223 -0.152 0.000 2.305 167 L HA 0.319 4.659 4.340 0.000 0.000 0.284 167 L C -0.827 175.904 176.870 -0.231 0.000 1.013 167 L CA -0.293 54.456 54.840 -0.152 0.000 0.819 167 L CB 1.574 43.629 42.059 -0.006 0.000 1.227 167 L HN 0.666 nan 8.230 nan 0.000 0.417 168 E N 5.479 125.530 120.200 -0.248 0.000 2.113 168 E HA 0.250 4.600 4.350 0.000 0.000 0.273 168 E C 0.444 177.017 176.600 -0.045 0.000 0.924 168 E CA -0.305 56.002 56.400 -0.155 0.000 0.764 168 E CB 1.556 31.144 29.700 -0.187 0.000 1.104 168 E HN 0.710 nan 8.360 nan 0.000 0.406 169 L N 2.223 123.458 121.223 0.019 0.000 2.395 169 L HA 0.029 4.369 4.340 0.000 0.000 0.218 169 L C 1.011 177.895 176.870 0.024 0.000 1.130 169 L CA 0.707 55.569 54.840 0.037 0.000 0.826 169 L CB -0.115 41.997 42.059 0.088 0.000 0.941 169 L HN 0.221 nan 8.230 nan 0.000 0.451 170 R N 0.898 121.407 120.500 0.016 0.000 3.171 170 R HA 0.304 4.644 4.340 0.000 0.000 0.241 170 R C 0.329 176.629 176.300 -0.001 0.000 1.421 170 R CA -0.184 55.922 56.100 0.010 0.000 1.444 170 R CB 0.482 30.787 30.300 0.009 0.000 1.247 170 R HN 0.146 nan 8.270 nan 0.000 0.636 171 G N 0.490 109.289 108.800 -0.001 0.000 3.252 171 G HA2 0.245 4.205 3.960 0.000 0.000 0.181 171 G HA3 0.245 4.205 3.960 0.000 0.000 0.181 171 G C -0.854 174.046 174.900 -0.000 0.000 1.187 171 G CA -0.352 44.748 45.100 -0.001 0.000 0.886 171 G HN 0.245 nan 8.290 nan 0.000 0.615 172 E N 1.054 121.253 120.200 -0.002 0.000 3.651 172 E HA 0.314 4.664 4.350 0.000 0.000 0.220 172 E C -1.468 175.125 176.600 -0.011 0.000 1.222 172 E CA -1.032 55.366 56.400 -0.004 0.000 1.114 172 E CB 1.655 31.355 29.700 -0.000 0.000 1.278 172 E HN 0.319 nan 8.360 nan 0.000 0.412 173 P HA 0.097 nan 4.420 nan 0.000 0.238 173 P C -0.235 177.060 177.300 -0.008 0.000 1.183 173 P CA 0.272 63.367 63.100 -0.008 0.000 0.813 173 P CB 1.041 32.737 31.700 -0.008 0.000 0.944 174 Q N -0.284 119.506 119.800 -0.017 0.000 2.416 174 Q HA 0.413 4.753 4.340 0.000 0.000 0.281 174 Q C -0.985 174.994 176.000 -0.036 0.000 1.067 174 Q CA -0.751 55.038 55.803 -0.023 0.000 0.809 174 Q CB 2.108 30.833 28.738 -0.022 0.000 1.418 174 Q HN -0.037 nan 8.270 nan 0.000 0.411 175 N N 1.438 120.113 118.700 -0.041 0.000 2.314 175 N HA 0.514 5.254 4.740 0.000 0.000 0.304 175 N C -1.284 174.185 175.510 -0.068 0.000 1.073 175 N CA -0.537 52.491 53.050 -0.037 0.000 0.822 175 N CB 2.197 40.717 38.487 0.055 0.000 1.280 175 N HN 0.413 nan 8.380 nan 0.000 0.489 176 R N 1.240 121.666 120.500 -0.122 0.000 2.564 176 R HA 0.409 4.749 4.340 0.000 0.000 0.284 176 R C -1.752 174.434 176.300 -0.191 0.000 1.031 176 R CA -0.563 55.481 56.100 -0.094 0.000 0.904 176 R CB 1.420 31.668 30.300 -0.087 0.000 1.199 176 R HN 0.512 nan 8.270 nan 0.000 0.443 177 W N 4.419 125.685 121.300 -0.056 0.000 2.785 177 W HA 0.455 5.115 4.660 -0.000 0.000 0.333 177 W C -1.127 175.359 176.519 -0.055 0.000 1.062 177 W CA -0.681 56.606 57.345 -0.096 0.000 1.233 177 W CB 1.819 31.210 29.460 -0.116 0.000 1.413 177 W HN 0.280 nan 8.180 nan 0.000 0.489 178 L N 3.798 125.079 121.223 0.096 0.000 2.322 178 L HA 0.602 4.942 4.340 0.000 0.000 0.281 178 L C -1.589 175.353 176.870 0.120 0.000 1.014 178 L CA -1.097 53.844 54.840 0.168 0.000 0.815 178 L CB 0.644 42.784 42.059 0.135 0.000 1.247 178 L HN 0.355 nan 8.230 nan 0.000 0.421 179 Y N 3.486 124.055 120.300 0.448 0.000 2.409 179 Y HA 0.585 5.135 4.550 0.000 0.000 0.343 179 Y C -0.661 175.668 175.900 0.714 0.000 0.973 179 Y CA -0.571 57.884 58.100 0.591 0.000 1.064 179 Y CB 1.742 40.557 38.460 0.592 0.000 1.207 179 Y HN 0.687 nan 8.280 nan 0.000 0.452 180 H N 1.870 121.373 119.070 0.721 0.000 2.865 180 H HA 0.516 5.072 4.556 -0.000 0.000 0.362 180 H C -1.388 173.954 175.328 0.024 0.000 1.114 180 H CA -1.027 55.250 56.048 0.381 0.000 1.208 180 H CB 1.360 31.261 29.762 0.232 0.000 1.727 180 H HN 0.702 nan 8.280 nan 0.000 0.534 181 R N 3.394 123.217 120.500 -1.127 0.000 2.294 181 R HA 0.248 4.588 4.340 0.000 0.000 0.319 181 R C -0.382 175.461 176.300 -0.762 0.000 0.984 181 R CA -0.781 54.586 56.100 -1.221 0.000 0.861 181 R CB 0.361 29.658 30.300 -1.673 0.000 1.104 181 R HN 0.869 nan 8.270 nan 0.000 0.451 182 N N 1.572 120.048 118.700 -0.374 0.000 2.476 182 N HA -0.033 4.707 4.740 0.000 0.000 0.287 182 N C 0.294 175.736 175.510 -0.113 0.000 1.262 182 N CA -0.384 52.590 53.050 -0.126 0.000 0.980 182 N CB 0.342 38.831 38.487 0.003 0.000 1.163 182 N HN 0.567 nan 8.380 nan 0.000 0.592 183 D N -1.483 118.899 120.400 -0.031 0.000 2.182 183 D HA -0.166 4.474 4.640 0.000 0.000 0.201 183 D C 0.883 177.167 176.300 -0.026 0.000 0.986 183 D CA 1.367 55.356 54.000 -0.017 0.000 0.847 183 D CB 0.126 40.932 40.800 0.010 0.000 0.942 183 D HN 0.528 nan 8.370 nan 0.000 0.467 184 Q N -0.237 119.547 119.800 -0.028 0.000 2.444 184 Q HA 0.112 4.452 4.340 0.000 0.000 0.206 184 Q C 0.078 176.057 176.000 -0.036 0.000 0.948 184 Q CA 0.194 55.986 55.803 -0.018 0.000 0.946 184 Q CB 0.358 29.095 28.738 -0.002 0.000 1.027 184 Q HN 0.156 nan 8.270 nan 0.000 0.513 185 Q N -1.514 118.232 119.800 -0.089 0.000 2.493 185 Q HA -0.195 4.145 4.340 0.000 0.000 0.260 185 Q C -1.049 174.870 176.000 -0.135 0.000 0.905 185 Q CA 0.848 56.574 55.803 -0.129 0.000 1.140 185 Q CB -2.403 26.311 28.738 -0.041 0.000 1.435 185 Q HN 0.546 nan 8.270 nan 0.000 0.581 186 E N -0.306 119.822 120.200 -0.121 0.000 2.249 186 E HA 0.406 4.756 4.350 0.000 0.000 0.280 186 E C -0.410 176.137 176.600 -0.088 0.000 1.016 186 E CA -0.451 55.934 56.400 -0.025 0.000 0.830 186 E CB 0.608 30.327 29.700 0.032 0.000 1.081 186 E HN 0.096 nan 8.360 nan 0.000 0.395 187 W N 1.844 123.198 121.300 0.091 0.000 2.417 187 W HA 0.279 4.939 4.660 -0.000 0.000 0.317 187 W C 0.202 176.832 176.519 0.186 0.000 1.121 187 W CA -0.407 57.033 57.345 0.158 0.000 1.208 187 W CB 1.431 30.994 29.460 0.172 0.000 1.253 187 W HN 0.403 nan 8.180 nan 0.000 0.533 188 S N 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52.037 -1.337 0.000 0.790 191 A CB -0.206 17.969 19.000 -1.375 0.000 1.046 191 A HN 0.542 nan 8.150 nan 0.000 0.496 192 I N -0.447 119.842 120.570 -0.468 0.000 2.934 192 I HA 0.488 4.658 4.170 0.000 0.000 0.306 192 I C -0.655 175.343 176.117 -0.199 0.000 1.110 192 I CA -1.331 59.819 61.300 -0.251 0.000 1.019 192 I CB 1.889 39.797 38.000 -0.153 0.000 1.227 192 I HN 0.378 nan 8.210 nan 0.000 0.434 193 N N 3.705 122.326 118.700 -0.132 0.000 2.483 193 N HA 0.301 5.041 4.740 0.000 0.000 0.264 193 N C -2.157 173.307 175.510 -0.077 0.000 1.197 193 N CA -0.743 52.247 53.050 -0.100 0.000 0.927 193 N CB -0.022 38.422 38.487 -0.071 0.000 1.065 193 N HN 0.508 nan 8.380 nan 0.000 0.461 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 194 P CB 0.000 31.676 31.700 -0.040 0.000 0.726