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 1dmy_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTRQSPINIQ WKDSVYDPQL APLRVSYDAA SCRYLWNTGY FFQVEFDDSC DATA SEQUENCE EDSGISGGPL GNHYRLKQFH FHWGATDEWG SEHAVDGHTY PAELHLVHWN DATA SEQUENCE STKYENYKKA SVGENGLAVI GVFLKLGAHH QALQKLVDVL PEVRHKDTQV DATA SEQUENCE AMGPFDPSCL MPACRDYWTY PGSLTTPPLA ESVTWIVQKT PVEVSPSQLS DATA SEQUENCE MFRTLLFSGR GEEEDVMVNN YRPLQPLRDR KLRSSFR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.915 174.900 0.024 0.000 0.946 25 G CA 0.000 45.114 45.100 0.024 0.000 0.502 26 T N -1.893 112.681 114.554 0.033 0.000 3.015 26 T HA 0.247 4.597 4.350 0.000 0.000 0.250 26 T C 1.141 175.872 174.700 0.051 0.000 1.057 26 T CA 0.227 62.347 62.100 0.033 0.000 1.066 26 T CB 0.261 69.148 68.868 0.031 0.000 0.959 26 T HN 0.306 nan 8.240 nan 0.000 0.488 27 R N 2.058 122.604 120.500 0.076 0.000 3.760 27 R HA 0.332 4.672 4.340 0.000 0.000 0.310 27 R C -0.381 176.005 176.300 0.144 0.000 1.414 27 R CA -0.247 55.927 56.100 0.123 0.000 1.410 27 R CB 0.314 30.698 30.300 0.140 0.000 1.459 27 R HN 0.370 nan 8.270 nan 0.000 0.663 28 Q N 0.396 120.257 119.800 0.101 0.000 2.226 28 Q HA 0.423 4.763 4.340 0.000 0.000 0.256 28 Q C -0.279 175.764 176.000 0.072 0.000 0.962 28 Q CA -0.270 55.587 55.803 0.089 0.000 0.887 28 Q CB 2.477 31.239 28.738 0.040 0.000 1.282 28 Q HN 0.132 nan 8.270 nan 0.000 0.449 29 S N 1.862 117.595 115.700 0.054 0.000 2.638 29 S HA 0.667 5.137 4.470 0.000 0.000 0.302 29 S C -2.374 172.137 174.600 -0.149 0.000 1.096 29 S CA -1.137 57.002 58.200 -0.101 0.000 0.953 29 S CB 2.026 65.111 63.200 -0.192 0.000 1.107 29 S HN 0.446 nan 8.310 nan 0.000 0.503 30 P HA 0.523 nan 4.420 nan 0.000 0.279 30 P C -0.875 176.138 177.300 -0.478 0.000 1.282 30 P CA -0.508 62.173 63.100 -0.697 0.000 0.788 30 P CB 0.405 31.681 31.700 -0.707 0.000 1.139 31 I N -4.198 116.039 120.570 -0.554 0.000 3.191 31 I HA 0.566 4.736 4.170 0.000 0.000 0.313 31 I C -0.854 175.138 176.117 -0.207 0.000 1.193 31 I CA -1.284 59.822 61.300 -0.323 0.000 0.968 31 I CB 2.088 39.843 38.000 -0.409 0.000 1.262 31 I HN 0.031 nan 8.210 nan 0.000 0.456 32 N N 3.178 121.782 118.700 -0.160 0.000 2.420 32 N HA 0.412 5.152 4.740 0.000 0.000 0.249 32 N C -0.957 174.466 175.510 -0.145 0.000 1.033 32 N CA -0.408 52.576 53.050 -0.110 0.000 0.944 32 N CB 0.591 39.022 38.487 -0.094 0.000 1.113 32 N HN 0.655 nan 8.380 nan 0.000 0.502 33 I N 3.086 123.559 120.570 -0.162 0.000 2.406 33 I HA 0.047 4.217 4.170 0.000 0.000 0.293 33 I C 0.621 176.576 176.117 -0.270 0.000 1.101 33 I CA 0.032 61.134 61.300 -0.329 0.000 1.334 33 I CB 0.225 37.851 38.000 -0.624 0.000 1.421 33 I HN 0.306 nan 8.210 nan 0.000 0.513 34 Q N 5.442 125.138 119.800 -0.174 0.000 2.274 34 Q HA 0.111 4.451 4.340 0.000 0.000 0.260 34 Q C 0.590 176.626 176.000 0.060 0.000 0.974 34 Q CA -0.680 55.102 55.803 -0.034 0.000 0.876 34 Q CB 2.293 31.015 28.738 -0.028 0.000 1.297 34 Q HN 0.767 nan 8.270 nan 0.000 0.446 35 W N 5.277 126.588 121.300 0.019 0.000 2.318 35 W HA -0.278 4.382 4.660 0.000 0.000 0.313 35 W C 1.240 177.793 176.519 0.058 0.000 1.221 35 W CA 2.113 59.515 57.345 0.095 0.000 1.266 35 W CB 0.121 29.647 29.460 0.109 0.000 1.150 35 W HN 0.739 nan 8.180 nan 0.000 0.496 36 K N 0.156 120.375 120.400 -0.302 0.000 2.362 36 K HA -0.213 4.107 4.320 0.000 0.000 0.202 36 K C 0.892 177.296 176.600 -0.326 0.000 1.045 36 K CA 2.163 58.188 56.287 -0.437 0.000 0.936 36 K CB -0.527 31.878 32.500 -0.158 0.000 0.747 36 K HN 0.037 nan 8.250 nan 0.000 0.467 37 D N 0.548 120.820 120.400 -0.214 0.000 2.369 37 D HA 0.066 4.706 4.640 0.000 0.000 0.211 37 D C -0.310 175.916 176.300 -0.123 0.000 1.077 37 D CA 0.113 54.021 54.000 -0.152 0.000 0.842 37 D CB 0.639 41.371 40.800 -0.114 0.000 0.947 37 D HN 0.092 nan 8.370 nan 0.000 0.509 38 S N 0.512 116.129 115.700 -0.138 0.000 2.537 38 S HA 0.360 4.831 4.470 0.000 0.000 0.275 38 S C -0.114 174.425 174.600 -0.102 0.000 1.272 38 S CA -0.636 57.549 58.200 -0.025 0.000 1.050 38 S CB 2.616 65.925 63.200 0.182 0.000 0.961 38 S HN 0.025 nan 8.310 nan 0.000 0.496 39 V N 5.335 125.234 119.914 -0.025 0.000 2.409 39 V HA 0.418 4.538 4.120 0.000 0.000 0.290 39 V C -1.197 174.909 176.094 0.020 0.000 1.017 39 V CA -0.880 61.404 62.300 -0.027 0.000 0.841 39 V CB 0.861 32.663 31.823 -0.034 0.000 1.003 39 V HN 0.844 nan 8.190 nan 0.000 0.426 40 Y N 5.669 125.895 120.300 -0.122 0.000 2.632 40 Y HA 0.353 4.904 4.550 0.000 0.000 0.329 40 Y C 0.036 175.879 175.900 -0.096 0.000 1.174 40 Y CA -0.124 57.888 58.100 -0.147 0.000 1.469 40 Y CB 0.707 39.094 38.460 -0.122 0.000 1.242 40 Y HN 0.831 nan 8.280 nan 0.000 0.540 41 D N 9.071 129.286 120.400 -0.307 0.000 2.461 41 D HA 0.282 4.922 4.640 0.000 0.000 0.240 41 D C -2.186 173.730 176.300 -0.640 0.000 1.094 41 D CA -2.465 51.291 54.000 -0.408 0.000 0.868 41 D CB 1.533 42.239 40.800 -0.156 0.000 1.062 41 D HN 0.393 nan 8.370 nan 0.000 0.530 42 P HA -0.052 nan 4.420 nan 0.000 0.242 42 P C 0.812 177.977 177.300 -0.226 0.000 1.197 42 P CA 0.338 63.058 63.100 -0.634 0.000 0.765 42 P CB 0.716 32.081 31.700 -0.559 0.000 0.936 43 Q N -0.359 119.323 119.800 -0.197 0.000 2.424 43 Q HA 0.176 4.516 4.340 0.000 0.000 0.204 43 Q C 0.838 176.812 176.000 -0.042 0.000 0.933 43 Q CA 0.161 55.908 55.803 -0.093 0.000 0.929 43 Q CB -0.621 28.068 28.738 -0.082 0.000 1.037 43 Q HN 0.290 nan 8.270 nan 0.000 0.511 44 L N 1.259 122.461 121.223 -0.036 0.000 2.477 44 L HA 0.127 4.467 4.340 0.000 0.000 0.272 44 L C 0.368 177.269 176.870 0.053 0.000 1.157 44 L CA -0.609 54.250 54.840 0.031 0.000 0.889 44 L CB 0.284 42.377 42.059 0.057 0.000 1.158 44 L HN 0.090 nan 8.230 nan 0.000 0.473 45 A N 6.655 129.506 122.820 0.052 0.000 2.366 45 A HA 0.427 4.747 4.320 0.000 0.000 0.250 45 A C -2.202 175.423 177.584 0.069 0.000 1.099 45 A CA -1.041 51.023 52.037 0.045 0.000 0.794 45 A CB -0.373 18.642 19.000 0.025 0.000 1.056 45 A HN 0.496 nan 8.150 nan 0.000 0.499 46 P HA 0.216 nan 4.420 nan 0.000 0.268 46 P C -0.765 176.552 177.300 0.027 0.000 1.205 46 P CA -0.136 62.995 63.100 0.051 0.000 0.771 46 P CB 0.356 32.071 31.700 0.024 0.000 0.858 47 L N 4.712 125.951 121.223 0.027 0.000 2.283 47 L HA 0.287 4.627 4.340 0.000 0.000 0.287 47 L C 0.042 176.854 176.870 -0.096 0.000 1.073 47 L CA -0.063 54.735 54.840 -0.070 0.000 0.822 47 L CB -0.017 41.956 42.059 -0.144 0.000 1.186 47 L HN 0.184 nan 8.230 nan 0.000 0.436 48 R N 3.590 124.023 120.500 -0.112 0.000 2.207 48 R HA 0.569 4.909 4.340 0.000 0.000 0.334 48 R C -1.130 175.057 176.300 -0.189 0.000 1.013 48 R CA -0.318 55.712 56.100 -0.117 0.000 0.858 48 R CB 1.384 31.641 30.300 -0.072 0.000 1.094 48 R HN 0.433 nan 8.270 nan 0.000 0.457 49 V N 2.111 121.881 119.914 -0.239 0.000 2.357 49 V HA 0.478 4.598 4.120 0.000 0.000 0.284 49 V C -0.425 175.407 176.094 -0.436 0.000 1.018 49 V CA -0.523 61.527 62.300 -0.417 0.000 0.841 49 V CB 1.635 33.196 31.823 -0.438 0.000 0.991 49 V HN 0.715 nan 8.190 nan 0.000 0.437 50 S N 5.004 120.419 115.700 -0.476 0.000 2.721 50 S HA 0.653 5.123 4.470 0.000 0.000 0.264 50 S C -1.380 173.100 174.600 -0.200 0.000 1.161 50 S CA -0.415 57.617 58.200 -0.281 0.000 1.113 50 S CB 0.272 63.408 63.200 -0.106 0.000 1.079 50 S HN 0.477 nan 8.310 nan 0.000 0.479 51 Y N 1.901 122.201 120.300 0.001 0.000 2.387 51 Y HA 0.456 5.007 4.550 0.000 0.000 0.336 51 Y C 0.335 176.257 175.900 0.036 0.000 1.067 51 Y CA -1.529 56.571 58.100 0.000 0.000 1.114 51 Y CB 0.898 39.325 38.460 -0.055 0.000 1.208 51 Y HN 0.535 nan 8.280 nan 0.000 0.458 52 D N 1.770 122.322 120.400 0.253 0.000 2.441 52 D HA 0.358 4.998 4.640 0.000 0.000 0.221 52 D C 0.811 177.264 176.300 0.255 0.000 1.156 52 D CA -0.034 54.086 54.000 0.199 0.000 0.896 52 D CB 1.111 42.017 40.800 0.176 0.000 1.028 52 D HN 0.676 nan 8.370 nan 0.000 0.509 53 A N 3.818 126.772 122.820 0.223 0.000 2.024 53 A HA -0.092 4.228 4.320 0.000 0.000 0.220 53 A C 2.088 179.814 177.584 0.236 0.000 1.164 53 A CA 1.713 53.905 52.037 0.258 0.000 0.643 53 A CB -0.443 18.650 19.000 0.154 0.000 0.806 53 A HN 0.620 nan 8.150 nan 0.000 0.451 54 A N 0.261 123.184 122.820 0.173 0.000 2.067 54 A HA -0.011 4.309 4.320 0.000 0.000 0.219 54 A C 2.213 179.874 177.584 0.129 0.000 1.158 54 A CA 1.772 53.886 52.037 0.128 0.000 0.661 54 A CB -0.751 18.308 19.000 0.099 0.000 0.801 54 A HN 1.016 nan 8.150 nan 0.000 0.452 55 S N -1.765 114.054 115.700 0.199 0.000 2.650 55 S HA 0.053 4.523 4.470 0.000 0.000 0.219 55 S C 0.586 175.247 174.600 0.101 0.000 0.960 55 S CA 0.108 58.425 58.200 0.196 0.000 0.925 55 S CB -1.482 61.882 63.200 0.273 0.000 0.775 55 S HN 0.488 nan 8.310 nan 0.000 0.525 56 C N 2.796 122.065 119.300 -0.053 0.000 2.632 56 C HA 0.465 4.925 4.460 0.000 0.000 0.415 56 C C 1.641 176.431 174.990 -0.333 0.000 1.332 56 C CA -0.526 58.142 59.018 -0.584 0.000 1.874 56 C CB -0.108 27.405 27.740 -0.378 0.000 2.596 56 C HN 0.561 nan 8.230 nan 0.000 0.590 57 R N 2.944 123.191 120.500 -0.421 0.000 2.049 57 R HA 0.263 4.603 4.340 0.000 0.000 0.202 57 R C -0.457 175.803 176.300 -0.066 0.000 1.306 57 R CA 0.835 56.827 56.100 -0.180 0.000 1.107 57 R CB -0.334 29.895 30.300 -0.118 0.000 0.996 57 R HN 0.866 nan 8.270 nan 0.000 0.469 58 Y N -1.584 118.613 120.300 -0.172 0.000 2.655 58 Y HA 0.695 5.245 4.550 0.000 0.000 0.336 58 Y C -1.196 174.682 175.900 -0.036 0.000 1.154 58 Y CA -1.450 56.589 58.100 -0.102 0.000 1.055 58 Y CB 1.168 39.574 38.460 -0.090 0.000 1.295 58 Y HN -0.057 nan 8.280 nan 0.000 0.465 59 L N 3.625 124.989 121.223 0.235 0.000 2.362 59 L HA 0.639 4.979 4.340 0.000 0.000 0.275 59 L C -1.629 175.526 176.870 0.476 0.000 0.998 59 L CA -0.491 54.484 54.840 0.225 0.000 0.820 59 L CB 1.333 43.410 42.059 0.030 0.000 1.270 59 L HN 0.889 nan 8.230 nan 0.000 0.415 60 W N 3.335 124.745 121.300 0.184 0.000 3.083 60 W HA 0.394 5.054 4.660 0.000 0.000 0.333 60 W C -1.637 174.996 176.519 0.191 0.000 1.217 60 W CA -1.230 56.227 57.345 0.186 0.000 1.170 60 W CB 0.917 30.531 29.460 0.256 0.000 1.437 60 W HN 0.465 nan 8.180 nan 0.000 0.557 61 N N 1.856 120.691 118.700 0.226 0.000 2.420 61 N HA 0.077 4.817 4.740 0.000 0.000 0.249 61 N C 1.134 176.623 175.510 -0.036 0.000 1.033 61 N CA 0.450 53.536 53.050 0.060 0.000 0.944 61 N CB 1.394 39.937 38.487 0.093 0.000 1.113 61 N HN 0.522 nan 8.380 nan 0.000 0.502 62 T N 0.722 115.055 114.554 -0.369 0.000 2.995 62 T HA 0.119 4.469 4.350 0.000 0.000 0.269 62 T C 1.274 175.908 174.700 -0.110 0.000 1.091 62 T CA 1.003 62.820 62.100 -0.472 0.000 1.128 62 T CB -0.109 68.326 68.868 -0.721 0.000 0.891 62 T HN 0.640 nan 8.240 nan 0.000 0.492 63 G N -0.425 108.354 108.800 -0.035 0.000 2.201 63 G HA2 -0.253 3.707 3.960 0.000 0.000 0.212 63 G HA3 -0.253 3.707 3.960 0.000 0.000 0.212 63 G C 0.379 175.403 174.900 0.205 0.000 0.994 63 G CA 0.371 45.529 45.100 0.097 0.000 0.644 63 G HN 0.527 nan 8.290 nan 0.000 0.508 64 Y N 0.375 120.567 120.300 -0.181 0.000 2.736 64 Y HA 0.581 5.131 4.550 0.000 0.000 0.272 64 Y C 0.615 176.329 175.900 -0.311 0.000 1.118 64 Y CA 0.659 58.629 58.100 -0.217 0.000 1.248 64 Y CB 0.613 38.736 38.460 -0.562 0.000 1.437 64 Y HN 0.540 nan 8.280 nan 0.000 0.481 65 F N -0.820 118.996 119.950 -0.224 0.000 2.789 65 F HA 0.529 5.056 4.527 0.000 0.000 0.319 65 F C -1.331 174.415 175.800 -0.090 0.000 1.168 65 F CA -2.869 54.961 58.000 -0.283 0.000 0.934 65 F CB 0.000 38.693 39.000 -0.512 0.000 1.375 65 F HN -0.142 nan 8.300 nan 0.000 0.480 66 F N 0.732 120.865 119.950 0.305 0.000 2.422 66 F HA 0.780 5.307 4.527 0.000 0.000 0.333 66 F C -0.641 175.165 175.800 0.010 0.000 1.095 66 F CA -0.799 57.216 58.000 0.026 0.000 1.038 66 F CB 1.562 40.493 39.000 -0.115 0.000 1.156 66 F HN 0.769 nan 8.300 nan 0.000 0.483 67 Q N 3.162 122.957 119.800 -0.008 0.000 2.347 67 Q HA 0.630 4.970 4.340 0.000 0.000 0.271 67 Q C -2.086 173.878 176.000 -0.060 0.000 1.064 67 Q CA -0.996 54.735 55.803 -0.120 0.000 0.800 67 Q CB 2.629 31.256 28.738 -0.184 0.000 1.304 67 Q HN 0.810 nan 8.270 nan 0.000 0.438 68 V N 3.187 122.915 119.914 -0.309 0.000 2.407 68 V HA 0.317 4.437 4.120 0.000 0.000 0.278 68 V C -0.379 175.513 176.094 -0.336 0.000 1.037 68 V CA -0.484 61.550 62.300 -0.443 0.000 0.900 68 V CB 1.396 32.630 31.823 -0.981 0.000 0.983 68 V HN 0.778 nan 8.190 nan 0.000 0.459 69 E N 3.284 123.232 120.200 -0.419 0.000 2.191 69 E HA 0.631 4.981 4.350 0.000 0.000 0.278 69 E C -1.310 174.992 176.600 -0.496 0.000 0.972 69 E CA -0.254 55.900 56.400 -0.411 0.000 0.804 69 E CB 1.116 30.313 29.700 -0.838 0.000 1.110 69 E HN 0.408 nan 8.360 nan 0.000 0.394 70 F N 1.128 120.946 119.950 -0.220 0.000 2.541 70 F HA 0.298 4.825 4.527 0.000 0.000 0.331 70 F C 0.067 175.824 175.800 -0.073 0.000 1.057 70 F CA -0.995 56.938 58.000 -0.111 0.000 0.975 70 F CB 1.274 40.243 39.000 -0.051 0.000 1.246 70 F HN 0.305 nan 8.300 nan 0.000 0.484 71 D N 0.941 121.438 120.400 0.161 0.000 2.428 71 D HA 0.118 4.759 4.640 0.000 0.000 0.221 71 D C 0.139 176.548 176.300 0.182 0.000 1.123 71 D CA -0.391 53.683 54.000 0.123 0.000 0.869 71 D CB 0.283 41.140 40.800 0.095 0.000 1.032 71 D HN 0.445 nan 8.370 nan 0.000 0.506 72 D N 1.418 121.935 120.400 0.195 0.000 2.346 72 D HA -0.056 4.584 4.640 0.000 0.000 0.248 72 D C 0.628 177.089 176.300 0.269 0.000 1.173 72 D CA 0.047 54.217 54.000 0.283 0.000 0.878 72 D CB -0.015 41.077 40.800 0.486 0.000 0.919 72 D HN 0.112 nan 8.370 nan 0.000 0.513 73 S N -0.631 115.183 115.700 0.191 0.000 2.461 73 S HA -0.036 4.434 4.470 0.000 0.000 0.228 73 S C 0.926 175.604 174.600 0.131 0.000 1.005 73 S CA -0.237 58.058 58.200 0.158 0.000 0.942 73 S CB -0.161 63.109 63.200 0.117 0.000 0.776 73 S HN 0.511 nan 8.310 nan 0.000 0.514 74 C N 3.480 122.861 119.300 0.134 0.000 2.464 74 C HA 0.200 4.660 4.460 0.000 0.000 0.370 74 C C 1.442 176.492 174.990 0.101 0.000 1.267 74 C CA -0.590 58.493 59.018 0.108 0.000 1.781 74 C CB -0.756 27.056 27.740 0.120 0.000 2.431 74 C HN 0.517 nan 8.230 nan 0.000 0.556 75 E N 1.813 122.040 120.200 0.046 0.000 2.511 75 E HA -0.099 4.251 4.350 0.000 0.000 0.196 75 E C 0.967 177.493 176.600 -0.123 0.000 1.066 75 E CA 0.630 57.020 56.400 -0.017 0.000 0.871 75 E CB 0.180 29.849 29.700 -0.051 0.000 0.863 75 E HN 0.798 nan 8.360 nan 0.000 0.520 76 D N -0.559 119.822 120.400 -0.032 0.000 2.449 76 D HA -0.030 4.611 4.640 0.000 0.000 0.210 76 D C 0.502 176.870 176.300 0.114 0.000 1.094 76 D CA -0.037 53.927 54.000 -0.060 0.000 0.846 76 D CB 0.121 40.901 40.800 -0.034 0.000 1.003 76 D HN -0.164 nan 8.370 nan 0.000 0.504 77 S N -0.136 115.683 115.700 0.198 0.000 2.411 77 S HA 0.593 5.063 4.470 0.000 0.000 0.294 77 S C 0.129 174.936 174.600 0.345 0.000 1.115 77 S CA 0.249 58.608 58.200 0.265 0.000 1.071 77 S CB 0.138 63.472 63.200 0.224 0.000 0.967 77 S HN 0.613 nan 8.310 nan 0.000 0.488 78 G N 3.625 112.634 108.800 0.349 0.000 2.351 78 G HA2 0.251 4.211 3.960 0.000 0.000 0.279 78 G HA3 0.251 4.211 3.960 0.000 0.000 0.279 78 G C -1.337 173.506 174.900 -0.095 0.000 1.297 78 G CA -0.276 44.925 45.100 0.168 0.000 0.886 78 G HN 1.028 nan 8.290 nan 0.000 0.493 79 I N -2.581 117.774 120.570 -0.357 0.000 2.957 79 I HA 0.944 5.114 4.170 0.000 0.000 0.310 79 I C -0.190 175.761 176.117 -0.276 0.000 1.063 79 I CA -1.019 60.060 61.300 -0.367 0.000 1.033 79 I CB 2.140 39.806 38.000 -0.557 0.000 1.230 79 I HN 0.868 nan 8.210 nan 0.000 0.447 80 S N 1.268 116.865 115.700 -0.171 0.000 2.643 80 S HA 0.849 5.319 4.470 0.000 0.000 0.270 80 S C -0.265 174.274 174.600 -0.102 0.000 1.166 80 S CA 0.341 58.498 58.200 -0.071 0.000 0.815 80 S CB 1.216 64.447 63.200 0.053 0.000 1.139 80 S HN 2.040 nan 8.310 nan 0.000 0.472 81 G N 1.021 109.786 108.800 -0.057 0.000 2.593 81 G HA2 0.318 4.278 3.960 0.000 0.000 0.237 81 G HA3 0.318 4.278 3.960 0.000 0.000 0.237 81 G C 1.152 176.017 174.900 -0.058 0.000 1.312 81 G CA 0.533 45.607 45.100 -0.044 0.000 0.896 81 G HN 2.399 nan 8.290 nan 0.000 0.574 82 G N -0.378 108.422 108.800 -0.000 0.000 2.634 82 G HA2 -0.098 3.862 3.960 0.000 0.000 0.309 82 G HA3 -0.098 3.862 3.960 0.000 0.000 0.309 82 G C -0.275 174.657 174.900 0.053 0.000 1.265 82 G CA 1.907 47.052 45.100 0.074 0.000 0.998 82 G HN 1.591 nan 8.290 nan 0.000 0.551 83 P HA 0.269 nan 4.420 nan 0.000 0.257 83 P C 0.520 177.791 177.300 -0.048 0.000 1.281 83 P CA 0.144 63.254 63.100 0.015 0.000 0.826 83 P CB -0.029 31.700 31.700 0.049 0.000 1.237 84 L N -0.430 120.731 121.223 -0.104 0.000 2.350 84 L HA 0.396 4.736 4.340 0.000 0.000 0.275 84 L C 2.005 178.894 176.870 0.032 0.000 1.099 84 L CA -0.414 54.367 54.840 -0.099 0.000 0.808 84 L CB 0.715 42.624 42.059 -0.250 0.000 1.149 84 L HN -0.104 nan 8.230 nan 0.000 0.442 85 G N 1.866 110.738 108.800 0.119 0.000 2.650 85 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 85 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 85 G C 0.329 175.288 174.900 0.099 0.000 1.136 85 G CA 0.495 45.654 45.100 0.099 0.000 0.789 85 G HN 0.823 nan 8.290 nan 0.000 0.536 86 N N -2.574 116.222 118.700 0.160 0.000 3.427 86 N HA 0.072 4.812 4.740 0.000 0.000 0.313 86 N C -1.267 174.376 175.510 0.221 0.000 1.491 86 N CA -0.893 52.236 53.050 0.132 0.000 0.870 86 N CB 0.337 38.864 38.487 0.067 0.000 1.763 86 N HN -0.059 nan 8.380 nan 0.000 0.502 87 H N -0.155 118.947 119.070 0.055 0.000 2.722 87 H HA 0.264 4.821 4.556 0.000 0.000 0.328 87 H C -1.123 174.239 175.328 0.057 0.000 1.067 87 H CA 0.379 56.458 56.048 0.052 0.000 1.447 87 H CB 0.305 30.047 29.762 -0.034 0.000 1.469 87 H HN 0.456 nan 8.280 nan 0.000 0.544 88 Y N 3.726 123.662 120.300 -0.605 0.000 2.335 88 Y HA 0.255 4.805 4.550 0.000 0.000 0.338 88 Y C 0.405 175.947 175.900 -0.596 0.000 0.977 88 Y CA -0.828 56.990 58.100 -0.470 0.000 1.114 88 Y CB 1.019 39.317 38.460 -0.271 0.000 1.182 88 Y HN 0.570 nan 8.280 nan 0.000 0.463 89 R N 2.316 122.562 120.500 -0.423 0.000 2.340 89 R HA 0.296 4.636 4.340 0.000 0.000 0.300 89 R C -0.830 175.495 176.300 0.042 0.000 1.069 89 R CA -0.635 55.331 56.100 -0.224 0.000 0.984 89 R CB 0.347 30.433 30.300 -0.356 0.000 1.003 89 R HN 0.579 nan 8.270 nan 0.000 0.459 90 L N 3.251 124.535 121.223 0.101 0.000 2.499 90 L HA 0.058 4.398 4.340 0.000 0.000 0.273 90 L C 0.683 177.535 176.870 -0.030 0.000 1.195 90 L CA 0.914 55.685 54.840 -0.116 0.000 0.882 90 L CB 0.750 42.589 42.059 -0.367 0.000 1.133 90 L HN 0.625 nan 8.230 nan 0.000 0.483 91 K N 2.179 122.532 120.400 -0.079 0.000 2.412 91 K HA 0.273 4.593 4.320 0.000 0.000 0.201 91 K C -0.524 176.048 176.600 -0.047 0.000 1.275 91 K CA 0.817 57.063 56.287 -0.068 0.000 0.910 91 K CB 0.445 32.749 32.500 -0.326 0.000 1.346 91 K HN 0.847 nan 8.250 nan 0.000 0.490 92 Q N -1.332 118.430 119.800 -0.064 0.000 2.782 92 Q HA 0.469 4.809 4.340 0.000 0.000 0.308 92 Q C -1.345 174.680 176.000 0.040 0.000 0.883 92 Q CA -1.092 54.744 55.803 0.056 0.000 0.755 92 Q CB 1.200 29.980 28.738 0.070 0.000 1.454 92 Q HN 0.040 nan 8.270 nan 0.000 0.452 93 F N -1.532 118.391 119.950 -0.045 0.000 2.650 93 F HA 0.829 5.356 4.527 0.000 0.000 0.310 93 F C -1.330 174.304 175.800 -0.277 0.000 1.112 93 F CA -0.580 57.254 58.000 -0.277 0.000 0.986 93 F CB 1.484 40.290 39.000 -0.322 0.000 1.285 93 F HN 0.874 nan 8.300 nan 0.000 0.440 94 H N 0.118 119.044 119.070 -0.241 0.000 2.959 94 H HA 0.747 5.303 4.556 0.000 0.000 0.296 94 H C -2.055 172.797 175.328 -0.793 0.000 1.421 94 H CA -1.112 54.572 56.048 -0.606 0.000 1.206 94 H CB 2.171 31.229 29.762 -1.174 0.000 1.891 94 H HN 0.610 nan 8.280 nan 0.000 0.573 95 F N -0.557 118.987 119.950 -0.677 0.000 2.629 95 F HA 0.480 5.007 4.527 0.000 0.000 0.316 95 F C -0.074 175.529 175.800 -0.329 0.000 1.081 95 F CA -0.669 57.117 58.000 -0.358 0.000 0.954 95 F CB 1.962 40.825 39.000 -0.229 0.000 1.337 95 F HN 0.437 nan 8.300 nan 0.000 0.474 96 H N 0.047 119.315 119.070 0.331 0.000 2.771 96 H HA 0.388 4.944 4.556 0.000 0.000 0.361 96 H C -1.577 174.015 175.328 0.439 0.000 1.108 96 H CA -0.907 55.248 56.048 0.179 0.000 1.201 96 H CB 2.291 32.143 29.762 0.150 0.000 1.681 96 H HN 0.812 nan 8.280 nan 0.000 0.534 97 W N 1.523 123.056 121.300 0.388 0.000 3.042 97 W HA 0.698 5.358 4.660 0.000 0.000 0.342 97 W C -0.920 175.812 176.519 0.356 0.000 1.240 97 W CA -1.305 56.238 57.345 0.330 0.000 1.166 97 W CB 0.627 30.276 29.460 0.316 0.000 1.469 97 W HN 0.714 nan 8.180 nan 0.000 0.579 98 G N -0.699 108.339 108.800 0.396 0.000 2.735 98 G HA2 0.525 4.485 3.960 0.000 0.000 0.301 98 G HA3 0.525 4.485 3.960 0.000 0.000 0.301 98 G C 0.127 175.109 174.900 0.137 0.000 1.279 98 G CA -0.609 44.674 45.100 0.306 0.000 1.019 98 G HN 1.180 nan 8.290 nan 0.000 0.497 99 A N -1.008 121.869 122.820 0.095 0.000 2.172 99 A HA 0.366 4.686 4.320 0.000 0.000 0.216 99 A C 1.427 178.887 177.584 -0.207 0.000 1.154 99 A CA 1.896 53.959 52.037 0.045 0.000 0.701 99 A CB -0.723 18.399 19.000 0.203 0.000 0.789 99 A HN 1.406 nan 8.150 nan 0.000 0.465 100 T N -5.864 108.320 114.554 -0.616 0.000 2.812 100 T HA 0.421 4.772 4.350 0.000 0.000 0.294 100 T C -0.401 174.007 174.700 -0.486 0.000 1.159 100 T CA -0.296 61.465 62.100 -0.564 0.000 1.008 100 T CB 1.030 69.454 68.868 -0.740 0.000 1.289 100 T HN -0.066 nan 8.240 nan 0.000 0.514 101 D N 0.121 120.352 120.400 -0.282 0.000 2.363 101 D HA 0.037 4.677 4.640 0.000 0.000 0.220 101 D C 1.379 177.611 176.300 -0.114 0.000 0.994 101 D CA 0.575 54.484 54.000 -0.151 0.000 0.890 101 D CB 0.241 40.995 40.800 -0.076 0.000 0.906 101 D HN 0.656 nan 8.370 nan 0.000 0.530 102 E N -0.588 119.495 120.200 -0.195 0.000 2.371 102 E HA 0.028 4.378 4.350 0.000 0.000 0.194 102 E C 0.283 177.012 176.600 0.214 0.000 1.012 102 E CA 0.218 56.649 56.400 0.052 0.000 0.860 102 E CB 0.401 30.239 29.700 0.230 0.000 0.811 102 E HN 0.336 nan 8.360 nan 0.000 0.502 103 W N -2.313 118.999 121.300 0.020 0.000 2.959 103 W HA 0.567 5.227 4.660 0.000 0.000 0.358 103 W C 0.225 176.740 176.519 -0.008 0.000 1.228 103 W CA -0.328 56.986 57.345 -0.053 0.000 1.183 103 W CB 0.305 29.717 29.460 -0.080 0.000 1.467 103 W HN -0.113 nan 8.180 nan 0.000 0.578 104 G N 0.023 108.897 108.800 0.123 0.000 3.302 104 G HA2 0.070 4.030 3.960 0.000 0.000 0.216 104 G HA3 0.070 4.030 3.960 0.000 0.000 0.216 104 G C 0.077 175.030 174.900 0.089 0.000 1.008 104 G CA -0.034 45.152 45.100 0.144 0.000 0.852 104 G HN 1.191 nan 8.290 nan 0.000 0.485 105 S N 0.704 116.461 115.700 0.096 0.000 2.579 105 S HA 0.498 4.968 4.470 0.000 0.000 0.275 105 S C 0.896 175.531 174.600 0.059 0.000 1.345 105 S CA 0.528 58.845 58.200 0.196 0.000 1.031 105 S CB 2.027 65.467 63.200 0.400 0.000 0.892 105 S HN 0.348 nan 8.310 nan 0.000 0.529 106 E N 0.961 121.239 120.200 0.131 0.000 2.033 106 E HA -0.036 4.314 4.350 0.000 0.000 0.189 106 E C -0.056 176.550 176.600 0.011 0.000 0.979 106 E CA 0.847 57.280 56.400 0.054 0.000 0.802 106 E CB -0.141 29.560 29.700 0.002 0.000 0.763 106 E HN 0.757 nan 8.360 nan 0.000 0.449 107 H N -0.419 118.722 119.070 0.118 0.000 2.562 107 H HA 0.382 4.939 4.556 0.000 0.000 0.352 107 H C -0.450 175.034 175.328 0.260 0.000 1.125 107 H CA -0.040 56.110 56.048 0.170 0.000 1.379 107 H CB 1.289 31.210 29.762 0.265 0.000 1.464 107 H HN 0.121 nan 8.280 nan 0.000 0.563 108 A N 2.157 125.099 122.820 0.203 0.000 2.386 108 A HA 0.657 4.977 4.320 0.000 0.000 0.308 108 A C -1.131 176.444 177.584 -0.015 0.000 1.128 108 A CA -0.692 51.369 52.037 0.039 0.000 0.789 108 A CB 1.240 20.212 19.000 -0.046 0.000 1.325 108 A HN 0.483 nan 8.150 nan 0.000 0.437 109 V N 2.120 121.976 119.914 -0.097 0.000 2.380 109 V HA 0.336 4.456 4.120 0.000 0.000 0.286 109 V C -0.635 175.434 176.094 -0.043 0.000 1.015 109 V CA -0.345 61.888 62.300 -0.112 0.000 0.834 109 V CB 0.855 32.616 31.823 -0.105 0.000 1.009 109 V HN 0.995 nan 8.190 nan 0.000 0.428 110 D N 4.518 124.891 120.400 -0.044 0.000 2.689 110 D HA -0.208 4.432 4.640 0.000 0.000 0.237 110 D C 1.349 177.647 176.300 -0.003 0.000 1.148 110 D CA 1.656 55.657 54.000 0.000 0.000 0.656 110 D CB -0.785 40.044 40.800 0.048 0.000 1.050 110 D HN 1.340 nan 8.370 nan 0.000 0.426 111 G N -0.106 108.678 108.800 -0.025 0.000 2.284 111 G HA2 -0.363 3.597 3.960 0.000 0.000 0.247 111 G HA3 -0.363 3.597 3.960 0.000 0.000 0.247 111 G C 0.199 175.090 174.900 -0.015 0.000 1.012 111 G CA 0.605 45.691 45.100 -0.023 0.000 0.618 111 G HN 0.739 nan 8.290 nan 0.000 0.521 112 H N 2.100 121.086 119.070 -0.140 0.000 2.646 112 H HA 0.506 5.062 4.556 0.000 0.000 0.325 112 H C 0.255 175.419 175.328 -0.273 0.000 1.075 112 H CA 0.848 56.763 56.048 -0.222 0.000 1.421 112 H CB 0.767 30.341 29.762 -0.313 0.000 1.461 112 H HN 0.352 nan 8.280 nan 0.000 0.525 113 T N 2.630 116.738 114.554 -0.744 0.000 2.855 113 T HA 0.318 4.668 4.350 0.000 0.000 0.281 113 T C -0.636 173.558 174.700 -0.843 0.000 1.007 113 T CA -0.764 60.997 62.100 -0.564 0.000 1.009 113 T CB 1.141 69.886 68.868 -0.205 0.000 0.983 113 T HN 0.399 nan 8.240 nan 0.000 0.455 114 Y N 1.675 121.790 120.300 -0.308 0.000 2.458 114 Y HA 0.360 4.910 4.550 0.000 0.000 0.322 114 Y C -1.428 174.487 175.900 0.025 0.000 1.259 114 Y CA -2.290 55.741 58.100 -0.115 0.000 1.302 114 Y CB 0.787 39.292 38.460 0.075 0.000 1.314 114 Y HN 0.428 nan 8.280 nan 0.000 0.509 115 P HA -0.096 nan 4.420 nan 0.000 0.218 115 P C -0.636 176.806 177.300 0.236 0.000 1.148 115 P CA 2.019 65.211 63.100 0.153 0.000 0.822 115 P CB 0.378 32.144 31.700 0.110 0.000 0.784 116 A N -2.081 120.922 122.820 0.305 0.000 2.564 116 A HA 0.616 4.936 4.320 0.000 0.000 0.291 116 A C -1.634 176.154 177.584 0.341 0.000 1.102 116 A CA -0.490 51.779 52.037 0.387 0.000 0.660 116 A CB 1.024 20.301 19.000 0.461 0.000 1.283 116 A HN -0.090 nan 8.150 nan 0.000 0.430 117 E N 0.250 120.637 120.200 0.312 0.000 2.321 117 E HA 0.497 4.847 4.350 0.000 0.000 0.278 117 E C -1.906 174.630 176.600 -0.106 0.000 0.902 117 E CA -0.558 55.894 56.400 0.086 0.000 0.758 117 E CB 1.789 31.510 29.700 0.035 0.000 1.213 117 E HN 0.687 nan 8.360 nan 0.000 0.426 118 L N 5.108 126.167 121.223 -0.272 0.000 2.295 118 L HA 0.502 4.842 4.340 0.000 0.000 0.285 118 L C -1.323 175.290 176.870 -0.428 0.000 1.035 118 L CA -0.466 54.012 54.840 -0.603 0.000 0.806 118 L CB 0.922 42.598 42.059 -0.640 0.000 1.214 118 L HN 0.805 nan 8.230 nan 0.000 0.426 119 H N 5.114 123.879 119.070 -0.509 0.000 2.547 119 H HA 0.404 4.960 4.556 0.000 0.000 0.342 119 H C -0.982 174.033 175.328 -0.521 0.000 1.048 119 H CA -0.828 54.952 56.048 -0.447 0.000 1.204 119 H CB 2.074 31.571 29.762 -0.441 0.000 1.493 119 H HN 0.454 nan 8.280 nan 0.000 0.511 120 L N 4.372 125.469 121.223 -0.209 0.000 2.276 120 L HA 0.271 4.612 4.340 0.000 0.000 0.286 120 L C -0.528 176.170 176.870 -0.287 0.000 1.024 120 L CA -0.645 54.040 54.840 -0.258 0.000 0.826 120 L CB 1.284 43.220 42.059 -0.205 0.000 1.211 120 L HN 0.378 nan 8.230 nan 0.000 0.422 121 V N 2.940 122.682 119.914 -0.287 0.000 2.406 121 V HA 0.329 4.449 4.120 0.000 0.000 0.272 121 V C -0.332 175.649 176.094 -0.189 0.000 1.043 121 V CA -0.585 61.646 62.300 -0.115 0.000 0.915 121 V CB 0.486 32.387 31.823 0.131 0.000 0.988 121 V HN 0.633 nan 8.190 nan 0.000 0.466 122 H N 3.745 122.893 119.070 0.129 0.000 2.621 122 H HA 0.686 5.242 4.556 0.000 0.000 0.360 122 H C -0.564 175.008 175.328 0.407 0.000 1.163 122 H CA -0.684 55.486 56.048 0.204 0.000 1.194 122 H CB 1.655 31.465 29.762 0.080 0.000 1.649 122 H HN 0.784 nan 8.280 nan 0.000 0.532 123 W N 1.016 122.506 121.300 0.316 0.000 2.864 123 W HA 0.390 5.050 4.660 0.000 0.000 0.343 123 W C -0.867 175.606 176.519 -0.076 0.000 1.109 123 W CA -0.963 56.501 57.345 0.199 0.000 1.192 123 W CB 1.070 30.690 29.460 0.268 0.000 1.426 123 W HN 0.454 nan 8.180 nan 0.000 0.529 124 N N 2.310 120.889 118.700 -0.202 0.000 2.434 124 N HA -0.040 4.700 4.740 0.000 0.000 0.273 124 N C 1.307 176.635 175.510 -0.303 0.000 1.210 124 N CA 0.654 53.345 53.050 -0.598 0.000 0.992 124 N CB 0.642 38.948 38.487 -0.302 0.000 1.355 124 N HN 0.470 nan 8.380 nan 0.000 0.495 125 S N 1.148 116.403 115.700 -0.741 0.000 2.447 125 S HA -0.108 4.362 4.470 0.000 0.000 0.233 125 S C 1.535 176.018 174.600 -0.195 0.000 1.006 125 S CA 1.080 58.871 58.200 -0.682 0.000 0.957 125 S CB -0.121 62.671 63.200 -0.681 0.000 0.773 125 S HN 0.479 nan 8.310 nan 0.000 0.507 126 T N 1.754 116.195 114.554 -0.189 0.000 2.852 126 T HA 0.111 4.461 4.350 0.000 0.000 0.256 126 T C 1.712 176.353 174.700 -0.099 0.000 1.038 126 T CA 1.104 63.138 62.100 -0.110 0.000 1.141 126 T CB -0.155 68.648 68.868 -0.108 0.000 0.869 126 T HN 0.476 nan 8.240 nan 0.000 0.439 127 K N -0.458 119.858 120.400 -0.139 0.000 2.356 127 K HA 0.098 4.418 4.320 0.000 0.000 0.195 127 K C -0.678 175.610 176.600 -0.520 0.000 1.037 127 K CA 0.319 56.424 56.287 -0.303 0.000 1.014 127 K CB 0.309 32.605 32.500 -0.340 0.000 0.815 127 K HN 0.311 nan 8.250 nan 0.000 0.507 128 Y N -0.170 120.197 120.300 0.112 0.000 2.512 128 Y HA 0.160 4.710 4.550 0.000 0.000 0.348 128 Y C 0.783 176.859 175.900 0.294 0.000 0.990 128 Y CA -0.990 57.222 58.100 0.187 0.000 1.033 128 Y CB 1.921 40.509 38.460 0.213 0.000 1.259 128 Y HN -0.084 nan 8.280 nan 0.000 0.461 129 E N 1.183 121.583 120.200 0.334 0.000 2.208 129 E HA -0.100 4.250 4.350 0.000 0.000 0.193 129 E C -0.643 176.097 176.600 0.233 0.000 0.988 129 E CA 0.988 57.540 56.400 0.254 0.000 0.828 129 E CB 0.252 30.035 29.700 0.140 0.000 0.763 129 E HN 0.822 nan 8.360 nan 0.000 0.478 130 N N -3.008 115.715 118.700 0.038 0.000 3.046 130 N HA -0.040 4.701 4.740 0.000 0.000 0.243 130 N C -0.256 174.766 175.510 -0.813 0.000 1.452 130 N CA -0.668 52.082 53.050 -0.500 0.000 0.882 130 N CB -0.172 38.177 38.487 -0.230 0.000 1.425 130 N HN -0.132 nan 8.380 nan 0.000 0.517 131 Y N 0.529 119.985 120.300 -1.408 0.000 2.207 131 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 131 Y C 1.456 177.088 175.900 -0.448 0.000 1.156 131 Y CA 1.923 59.396 58.100 -1.045 0.000 1.182 131 Y CB -0.011 37.880 38.460 -0.948 0.000 0.979 131 Y HN 0.597 nan 8.280 nan 0.000 0.521 132 K N 0.669 120.895 120.400 -0.290 0.000 2.002 132 K HA -0.145 4.175 4.320 0.000 0.000 0.209 132 K C 2.001 178.428 176.600 -0.287 0.000 1.048 132 K CA 2.038 58.174 56.287 -0.251 0.000 0.930 132 K CB -0.280 32.155 32.500 -0.107 0.000 0.714 132 K HN 0.268 nan 8.250 nan 0.000 0.438 133 K N -0.009 120.256 120.400 -0.225 0.000 2.148 133 K HA 0.026 4.347 4.320 0.000 0.000 0.204 133 K C 2.131 178.466 176.600 -0.442 0.000 1.050 133 K CA 1.007 57.183 56.287 -0.184 0.000 0.942 133 K CB -0.085 32.419 32.500 0.008 0.000 0.724 133 K HN 0.154 nan 8.250 nan 0.000 0.446 134 A N 1.703 124.229 122.820 -0.489 0.000 1.873 134 A HA -0.166 4.154 4.320 0.000 0.000 0.215 134 A C 2.192 179.426 177.584 -0.584 0.000 1.186 134 A CA 1.970 53.584 52.037 -0.705 0.000 0.616 134 A CB -0.731 18.228 19.000 -0.069 0.000 0.823 134 A HN 0.369 nan 8.150 nan 0.000 0.442 135 S N -0.028 115.359 115.700 -0.522 0.000 2.462 135 S HA -0.135 4.335 4.470 0.000 0.000 0.243 135 S C 1.314 175.749 174.600 -0.274 0.000 1.003 135 S CA 1.607 59.551 58.200 -0.426 0.000 0.970 135 S CB -0.942 61.906 63.200 -0.587 0.000 0.762 135 S HN 1.184 nan 8.310 nan 0.000 0.510 136 V N -2.785 116.961 119.914 -0.281 0.000 3.477 136 V HA 0.590 4.710 4.120 0.000 0.000 0.297 136 V C 0.885 176.891 176.094 -0.147 0.000 1.433 136 V CA -0.193 62.006 62.300 -0.168 0.000 1.052 136 V CB -0.403 31.349 31.823 -0.119 0.000 0.895 136 V HN 0.412 nan 8.190 nan 0.000 0.438 137 G N 0.042 108.671 108.800 -0.285 0.000 2.502 137 G HA2 0.464 4.424 3.960 0.000 0.000 0.305 137 G HA3 0.464 4.424 3.960 0.000 0.000 0.305 137 G C 0.309 175.237 174.900 0.048 0.000 1.190 137 G CA 0.090 45.112 45.100 -0.129 0.000 0.933 137 G HN 0.311 nan 8.290 nan 0.000 0.503 138 E N 0.082 120.419 120.200 0.229 0.000 2.110 138 E HA -0.256 4.094 4.350 0.000 0.000 0.225 138 E C 0.508 177.222 176.600 0.190 0.000 1.063 138 E CA 2.134 58.651 56.400 0.194 0.000 0.906 138 E CB -0.068 29.748 29.700 0.192 0.000 0.795 138 E HN 0.530 nan 8.360 nan 0.000 0.479 139 N N -0.859 118.019 118.700 0.296 0.000 2.818 139 N HA 0.200 4.940 4.740 0.000 0.000 0.301 139 N C 0.212 175.920 175.510 0.329 0.000 1.821 139 N CA -0.022 53.188 53.050 0.266 0.000 0.930 139 N CB 1.543 40.179 38.487 0.247 0.000 1.263 139 N HN 0.188 nan 8.380 nan 0.000 0.487 140 G N -0.025 108.858 108.800 0.138 0.000 2.394 140 G HA2 0.056 4.017 3.960 0.000 0.000 0.215 140 G HA3 0.056 4.017 3.960 0.000 0.000 0.215 140 G C 0.341 175.330 174.900 0.148 0.000 1.165 140 G CA 0.696 45.767 45.100 -0.049 0.000 0.784 140 G HN 0.242 nan 8.290 nan 0.000 0.535 141 L N -0.900 120.430 121.223 0.177 0.000 2.327 141 L HA 0.790 5.130 4.340 0.000 0.000 0.258 141 L C -0.671 176.281 176.870 0.137 0.000 1.024 141 L CA -1.272 53.713 54.840 0.242 0.000 0.825 141 L CB 2.501 44.604 42.059 0.074 0.000 1.386 141 L HN 0.005 nan 8.230 nan 0.000 0.417 142 A N 1.240 124.088 122.820 0.048 0.000 2.353 142 A HA 0.784 5.104 4.320 0.000 0.000 0.299 142 A C -1.161 176.292 177.584 -0.218 0.000 1.089 142 A CA -0.479 51.375 52.037 -0.306 0.000 0.736 142 A CB 1.591 20.159 19.000 -0.720 0.000 1.195 142 A HN 0.354 nan 8.150 nan 0.000 0.447 143 V N 4.473 124.087 119.914 -0.501 0.000 2.409 143 V HA 0.376 4.497 4.120 0.000 0.000 0.291 143 V C -0.122 175.708 176.094 -0.441 0.000 1.020 143 V CA -0.316 61.659 62.300 -0.541 0.000 0.848 143 V CB 1.463 32.603 31.823 -1.139 0.000 0.990 143 V HN 0.796 nan 8.190 nan 0.000 0.430 144 I N 3.749 124.216 120.570 -0.171 0.000 2.396 144 I HA 0.588 4.758 4.170 0.000 0.000 0.292 144 I C 0.837 176.948 176.117 -0.009 0.000 0.999 144 I CA -0.019 61.222 61.300 -0.098 0.000 1.310 144 I CB 1.586 39.550 38.000 -0.060 0.000 1.404 144 I HN 0.720 nan 8.210 nan 0.000 0.496 145 G N 5.162 113.992 108.800 0.050 0.000 2.530 145 G HA2 0.602 4.562 3.960 0.000 0.000 0.316 145 G HA3 0.602 4.562 3.960 0.000 0.000 0.316 145 G C -1.208 173.588 174.900 -0.173 0.000 1.298 145 G CA -0.288 44.862 45.100 0.084 0.000 0.948 145 G HN 0.345 nan 8.290 nan 0.000 0.486 146 V N 2.486 122.263 119.914 -0.228 0.000 2.487 146 V HA 0.456 4.576 4.120 0.000 0.000 0.298 146 V C -0.803 175.121 176.094 -0.283 0.000 1.028 146 V CA -0.775 61.388 62.300 -0.228 0.000 0.860 146 V CB 1.245 32.987 31.823 -0.135 0.000 0.991 146 V HN 0.603 nan 8.190 nan 0.000 0.427 147 F N 4.743 124.635 119.950 -0.097 0.000 2.396 147 F HA 0.540 5.067 4.527 0.000 0.000 0.343 147 F C 0.005 175.689 175.800 -0.194 0.000 1.104 147 F CA -0.574 57.292 58.000 -0.224 0.000 1.161 147 F CB 0.851 39.409 39.000 -0.738 0.000 1.146 147 F HN 0.170 nan 8.300 nan 0.000 0.522 148 L N 3.729 125.018 121.223 0.109 0.000 2.309 148 L HA 0.485 4.825 4.340 0.000 0.000 0.282 148 L C -0.243 176.713 176.870 0.143 0.000 1.036 148 L CA -0.850 54.054 54.840 0.106 0.000 0.806 148 L CB 1.472 43.617 42.059 0.143 0.000 1.220 148 L HN 0.646 nan 8.230 nan 0.000 0.429 149 K N 2.180 122.657 120.400 0.129 0.000 2.426 149 K HA 0.643 4.963 4.320 0.000 0.000 0.251 149 K C -1.324 175.348 176.600 0.120 0.000 0.941 149 K CA -0.985 55.420 56.287 0.196 0.000 0.808 149 K CB 1.521 34.181 32.500 0.268 0.000 1.265 149 K HN 0.138 nan 8.250 nan 0.000 0.432 150 L N 2.363 123.651 121.223 0.109 0.000 2.462 150 L HA 0.374 4.714 4.340 0.000 0.000 0.272 150 L C 0.802 177.709 176.870 0.063 0.000 1.166 150 L CA 1.413 56.289 54.840 0.059 0.000 0.880 150 L CB 0.463 42.548 42.059 0.043 0.000 1.142 150 L HN 1.051 nan 8.230 nan 0.000 0.473 151 G N 1.724 110.554 108.800 0.051 0.000 2.704 151 G HA2 0.556 4.516 3.960 0.000 0.000 0.118 151 G HA3 0.556 4.516 3.960 0.000 0.000 0.118 151 G C -1.075 173.857 174.900 0.053 0.000 1.197 151 G CA 0.051 45.182 45.100 0.052 0.000 1.152 151 G HN 0.755 nan 8.290 nan 0.000 0.571 152 A N -0.107 122.748 122.820 0.059 0.000 2.386 152 A HA 0.513 4.833 4.320 0.000 0.000 0.248 152 A C 0.455 178.096 177.584 0.095 0.000 1.082 152 A CA -0.144 51.937 52.037 0.072 0.000 0.789 152 A CB -0.216 18.817 19.000 0.055 0.000 1.025 152 A HN 0.838 nan 8.150 nan 0.000 0.490 153 H N 0.560 119.648 119.070 0.031 0.000 2.928 153 H HA 0.014 4.570 4.556 0.000 0.000 0.338 153 H C -0.616 174.760 175.328 0.081 0.000 1.047 153 H CA 0.936 57.011 56.048 0.046 0.000 1.435 153 H CB 0.126 29.902 29.762 0.023 0.000 1.428 153 H HN 0.765 nan 8.280 nan 0.000 0.590 154 H N 5.011 123.791 119.070 -0.483 0.000 2.556 154 H HA 0.071 4.627 4.556 0.000 0.000 0.310 154 H C 0.844 175.983 175.328 -0.315 0.000 1.057 154 H CA -0.778 55.114 56.048 -0.258 0.000 1.264 154 H CB 0.838 30.524 29.762 -0.126 0.000 1.404 154 H HN 0.648 nan 8.280 nan 0.000 0.462 155 Q N 3.736 123.488 119.800 -0.080 0.000 2.030 155 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 155 Q C 2.132 178.251 176.000 0.199 0.000 0.986 155 Q CA 1.619 57.478 55.803 0.093 0.000 0.843 155 Q CB -0.574 28.203 28.738 0.065 0.000 0.904 155 Q HN 0.805 nan 8.270 nan 0.000 0.420 156 A N 0.626 123.623 122.820 0.294 0.000 2.015 156 A HA -0.108 4.212 4.320 0.000 0.000 0.219 156 A C 2.110 179.998 177.584 0.507 0.000 1.163 156 A CA 1.037 53.316 52.037 0.403 0.000 0.646 156 A CB -0.474 18.732 19.000 0.343 0.000 0.806 156 A HN 0.304 nan 8.150 nan 0.000 0.448 157 L N -0.748 120.731 121.223 0.427 0.000 2.156 157 L HA -0.098 4.242 4.340 0.000 0.000 0.208 157 L C 2.334 179.286 176.870 0.135 0.000 1.095 157 L CA 2.272 57.238 54.840 0.211 0.000 0.770 157 L CB -0.580 41.482 42.059 0.004 0.000 0.914 157 L HN 0.411 nan 8.230 nan 0.000 0.439 158 Q N 0.262 120.133 119.800 0.117 0.000 2.152 158 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 158 Q C 2.149 178.210 176.000 0.102 0.000 0.985 158 Q CA 1.891 57.761 55.803 0.113 0.000 0.863 158 Q CB -0.192 28.673 28.738 0.211 0.000 0.904 158 Q HN 0.475 nan 8.270 nan 0.000 0.422 159 K N -0.569 119.923 120.400 0.153 0.000 2.152 159 K HA -0.145 4.175 4.320 0.000 0.000 0.206 159 K C 1.904 178.504 176.600 -0.001 0.000 1.048 159 K CA 1.292 57.651 56.287 0.120 0.000 0.933 159 K CB -0.112 32.540 32.500 0.254 0.000 0.721 159 K HN 0.292 nan 8.250 nan 0.000 0.447 160 L N -0.179 121.018 121.223 -0.044 0.000 2.145 160 L HA -0.092 4.248 4.340 0.000 0.000 0.201 160 L C 2.273 179.031 176.870 -0.186 0.000 1.075 160 L CA 0.346 55.095 54.840 -0.151 0.000 0.773 160 L CB -0.403 41.588 42.059 -0.113 0.000 0.936 160 L HN -0.096 nan 8.230 nan 0.000 0.451 161 V N 0.258 120.108 119.914 -0.107 0.000 2.324 161 V HA -0.333 3.787 4.120 0.000 0.000 0.250 161 V C 2.065 178.086 176.094 -0.121 0.000 1.060 161 V CA 1.989 64.220 62.300 -0.116 0.000 1.042 161 V CB -0.562 31.238 31.823 -0.037 0.000 0.650 161 V HN 0.443 nan 8.190 nan 0.000 0.450 162 D N 0.097 120.454 120.400 -0.072 0.000 2.218 162 D HA -0.106 4.534 4.640 0.000 0.000 0.204 162 D C 1.841 178.089 176.300 -0.086 0.000 0.976 162 D CA 1.703 55.668 54.000 -0.058 0.000 0.853 162 D CB -0.081 40.709 40.800 -0.017 0.000 0.939 162 D HN 0.577 nan 8.370 nan 0.000 0.481 163 V N -1.813 118.027 119.914 -0.122 0.000 3.596 163 V HA 0.174 4.294 4.120 0.000 0.000 0.289 163 V C 1.929 177.914 176.094 -0.182 0.000 1.336 163 V CA 0.070 62.295 62.300 -0.125 0.000 1.137 163 V CB -0.547 31.213 31.823 -0.106 0.000 0.966 163 V HN 0.032 nan 8.190 nan 0.000 0.428 164 L N 0.188 121.261 121.223 -0.250 0.000 2.083 164 L HA -0.001 4.339 4.340 0.000 0.000 0.209 164 L C 0.058 176.797 176.870 -0.218 0.000 1.083 164 L CA 1.686 56.331 54.840 -0.326 0.000 0.752 164 L CB -1.629 40.181 42.059 -0.415 0.000 0.899 164 L HN 0.370 nan 8.230 nan 0.000 0.433 165 P HA -0.167 nan 4.420 nan 0.000 0.221 165 P C 1.081 178.322 177.300 -0.098 0.000 1.145 165 P CA 1.075 64.103 63.100 -0.119 0.000 0.795 165 P CB 0.030 31.677 31.700 -0.088 0.000 0.775 166 E N -0.916 119.231 120.200 -0.088 0.000 2.435 166 E HA -0.011 4.340 4.350 0.000 0.000 0.195 166 E C 1.236 177.814 176.600 -0.037 0.000 1.029 166 E CA 0.782 57.151 56.400 -0.051 0.000 0.865 166 E CB -0.041 29.634 29.700 -0.042 0.000 0.833 166 E HN 0.278 nan 8.360 nan 0.000 0.510 167 V N -1.257 118.613 119.914 -0.072 0.000 3.078 167 V HA 0.276 4.396 4.120 0.000 0.000 0.344 167 V C 1.688 177.739 176.094 -0.072 0.000 1.409 167 V CA -0.266 62.013 62.300 -0.036 0.000 1.146 167 V CB 0.062 31.867 31.823 -0.030 0.000 1.126 167 V HN 0.013 nan 8.190 nan 0.000 0.513 168 R N 0.319 120.734 120.500 -0.141 0.000 2.193 168 R HA -0.011 4.329 4.340 0.000 0.000 0.229 168 R C 0.333 176.480 176.300 -0.255 0.000 1.110 168 R CA 1.097 57.063 56.100 -0.224 0.000 0.988 168 R CB -0.344 29.777 30.300 -0.299 0.000 0.871 168 R HN 0.695 nan 8.270 nan 0.000 0.458 169 H N 0.590 119.668 119.070 0.014 0.000 2.479 169 H HA 0.211 4.767 4.556 0.000 0.000 0.335 169 H C -0.774 174.588 175.328 0.055 0.000 1.142 169 H CA -0.951 55.117 56.048 0.033 0.000 1.234 169 H CB 1.544 31.325 29.762 0.032 0.000 1.503 169 H HN -0.019 nan 8.280 nan 0.000 0.510 170 K N 1.783 122.311 120.400 0.213 0.000 2.524 170 K HA -0.173 4.147 4.320 0.000 0.000 0.279 170 K C -0.304 176.402 176.600 0.176 0.000 0.993 170 K CA 0.445 56.832 56.287 0.166 0.000 1.030 170 K CB 0.192 32.787 32.500 0.158 0.000 0.891 170 K HN 0.797 nan 8.250 nan 0.000 0.488 171 D N 0.940 121.467 120.400 0.212 0.000 2.946 171 D HA -0.146 4.494 4.640 0.000 0.000 0.202 171 D C -0.581 175.852 176.300 0.221 0.000 1.068 171 D CA 1.388 55.543 54.000 0.258 0.000 1.011 171 D CB -1.218 39.685 40.800 0.172 0.000 1.105 171 D HN 0.654 nan 8.370 nan 0.000 0.425 172 T N 1.627 116.301 114.554 0.199 0.000 2.913 172 T HA 0.370 4.720 4.350 0.000 0.000 0.297 172 T C 0.480 175.293 174.700 0.188 0.000 1.029 172 T CA -0.309 61.880 62.100 0.147 0.000 1.104 172 T CB 1.761 70.706 68.868 0.128 0.000 0.964 172 T HN 0.124 nan 8.240 nan 0.000 0.532 173 Q N 0.817 120.677 119.800 0.101 0.000 2.421 173 Q HA 0.757 5.097 4.340 0.000 0.000 0.280 173 Q C -1.744 174.280 176.000 0.040 0.000 1.085 173 Q CA -1.101 54.766 55.803 0.106 0.000 0.807 173 Q CB 1.890 30.569 28.738 -0.098 0.000 1.405 173 Q HN 0.437 nan 8.270 nan 0.000 0.419 174 V N 0.317 120.277 119.914 0.078 0.000 2.686 174 V HA 0.767 4.887 4.120 0.000 0.000 0.306 174 V C -0.717 175.418 176.094 0.068 0.000 1.065 174 V CA -0.258 62.064 62.300 0.037 0.000 0.894 174 V CB 1.747 33.578 31.823 0.013 0.000 1.004 174 V HN 1.110 nan 8.190 nan 0.000 0.424 175 A N 7.851 130.691 122.820 0.033 0.000 2.466 175 A HA 0.652 4.972 4.320 0.000 0.000 0.238 175 A C -0.105 177.498 177.584 0.031 0.000 1.074 175 A CA 0.103 52.170 52.037 0.050 0.000 0.774 175 A CB 0.267 19.277 19.000 0.017 0.000 1.015 175 A HN 0.804 nan 8.150 nan 0.000 0.498 176 M N 1.054 120.665 119.600 0.017 0.000 2.602 176 M HA 0.462 4.942 4.480 0.000 0.000 0.312 176 M C 0.627 176.924 176.300 -0.006 0.000 1.181 176 M CA -0.313 54.974 55.300 -0.021 0.000 0.910 176 M CB 1.710 34.252 32.600 -0.096 0.000 1.723 176 M HN 0.893 nan 8.290 nan 0.000 0.459 177 G N 1.779 110.594 108.800 0.026 0.000 2.532 177 G HA2 0.667 4.627 3.960 0.000 0.000 0.291 177 G HA3 0.667 4.627 3.960 0.000 0.000 0.291 177 G C -2.828 172.125 174.900 0.087 0.000 1.349 177 G CA -1.166 43.966 45.100 0.054 0.000 1.038 177 G HN 0.353 nan 8.290 nan 0.000 0.518 178 P HA 0.276 nan 4.420 nan 0.000 0.268 178 P C -1.207 176.248 177.300 0.258 0.000 1.204 178 P CA 0.341 63.530 63.100 0.149 0.000 0.768 178 P CB 0.385 32.155 31.700 0.116 0.000 0.842 179 F N 2.256 122.293 119.950 0.144 0.000 2.588 179 F HA 0.323 4.850 4.527 0.000 0.000 0.318 179 F C -1.263 174.729 175.800 0.320 0.000 1.155 179 F CA -0.856 57.271 58.000 0.212 0.000 0.967 179 F CB 1.738 40.871 39.000 0.221 0.000 1.236 179 F HN 0.103 nan 8.300 nan 0.000 0.455 180 D N 7.673 127.856 120.400 -0.362 0.000 2.373 180 D HA 0.434 5.074 4.640 0.000 0.000 0.227 180 D C -2.013 174.081 176.300 -0.345 0.000 1.091 180 D CA -2.369 51.535 54.000 -0.160 0.000 0.840 180 D CB 2.103 42.849 40.800 -0.090 0.000 1.060 180 D HN 0.190 nan 8.370 nan 0.000 0.502 181 P HA -0.115 nan 4.420 nan 0.000 0.219 181 P C 1.078 178.329 177.300 -0.082 0.000 1.146 181 P CA 0.752 63.743 63.100 -0.182 0.000 0.808 181 P CB 0.282 31.643 31.700 -0.566 0.000 0.779 182 S N -1.225 114.546 115.700 0.117 0.000 2.420 182 S HA -0.182 4.288 4.470 0.000 0.000 0.237 182 S C 1.758 176.362 174.600 0.007 0.000 1.023 182 S CA 1.195 59.451 58.200 0.094 0.000 0.991 182 S CB -1.466 61.775 63.200 0.068 0.000 0.792 182 S HN 0.295 nan 8.310 nan 0.000 0.488 183 C N 1.029 120.299 119.300 -0.050 0.000 2.449 183 C HA 0.176 4.636 4.460 0.000 0.000 0.283 183 C C 2.007 177.083 174.990 0.143 0.000 1.453 183 C CA 0.224 59.241 59.018 -0.001 0.000 1.779 183 C CB -1.501 26.182 27.740 -0.096 0.000 1.779 183 C HN 0.550 nan 8.230 nan 0.000 0.546 184 L N -0.835 120.424 121.223 0.061 0.000 2.554 184 L HA 0.187 4.527 4.340 0.000 0.000 0.225 184 L C 0.933 177.807 176.870 0.006 0.000 1.104 184 L CA 0.212 55.069 54.840 0.028 0.000 0.866 184 L CB -0.200 41.810 42.059 -0.081 0.000 1.047 184 L HN 0.334 nan 8.230 nan 0.000 0.468 185 M N 1.104 120.712 119.600 0.014 0.000 2.288 185 M HA 0.286 4.766 4.480 0.000 0.000 0.334 185 M C -2.091 174.230 176.300 0.035 0.000 1.150 185 M CA -1.687 53.615 55.300 0.004 0.000 1.118 185 M CB 0.841 33.435 32.600 -0.010 0.000 1.501 185 M HN -0.251 nan 8.290 nan 0.000 0.462 186 P HA 0.165 nan 4.420 nan 0.000 0.274 186 P C -0.376 176.927 177.300 0.005 0.000 1.237 186 P CA -0.156 62.960 63.100 0.027 0.000 0.793 186 P CB 0.732 32.444 31.700 0.020 0.000 0.977 187 A N 1.520 124.340 122.820 -0.001 0.000 1.877 187 A HA -0.107 4.213 4.320 0.000 0.000 0.216 187 A C 1.362 178.932 177.584 -0.023 0.000 1.186 187 A CA 1.175 53.204 52.037 -0.014 0.000 0.620 187 A CB -1.130 17.860 19.000 -0.016 0.000 0.822 187 A HN 0.699 nan 8.150 nan 0.000 0.443 188 C N 1.338 120.619 119.300 -0.033 0.000 2.629 188 C HA 0.441 4.902 4.460 0.000 0.000 0.410 188 C C 1.102 176.066 174.990 -0.043 0.000 1.339 188 C CA -0.629 58.358 59.018 -0.052 0.000 1.810 188 C CB -0.635 27.054 27.740 -0.085 0.000 2.549 188 C HN 0.450 nan 8.230 nan 0.000 0.589 189 R N 3.162 123.648 120.500 -0.024 0.000 2.552 189 R HA 0.201 4.541 4.340 0.000 0.000 0.314 189 R C -0.308 176.056 176.300 0.107 0.000 1.041 189 R CA -0.220 55.895 56.100 0.025 0.000 1.076 189 R CB -0.456 29.860 30.300 0.027 0.000 1.290 189 R HN 0.746 nan 8.270 nan 0.000 0.563 190 D N 1.865 122.239 120.400 -0.043 0.000 2.455 190 D HA 0.084 4.724 4.640 0.000 0.000 0.241 190 D C 0.287 176.543 176.300 -0.073 0.000 1.138 190 D CA 0.680 54.591 54.000 -0.149 0.000 0.877 190 D CB 0.410 40.826 40.800 -0.640 0.000 1.187 190 D HN 0.138 nan 8.370 nan 0.000 0.451 191 Y N -1.086 119.212 120.300 -0.003 0.000 2.728 191 Y HA 0.689 5.239 4.550 0.000 0.000 0.330 191 Y C -1.263 174.686 175.900 0.083 0.000 1.234 191 Y CA -1.458 56.648 58.100 0.010 0.000 1.070 191 Y CB 1.164 39.671 38.460 0.080 0.000 1.300 191 Y HN 0.234 nan 8.280 nan 0.000 0.467 192 W N 0.443 122.063 121.300 0.534 0.000 2.781 192 W HA 0.610 5.270 4.660 0.000 0.000 0.345 192 W C -0.805 175.999 176.519 0.475 0.000 1.085 192 W CA -0.709 56.866 57.345 0.383 0.000 1.198 192 W CB 2.351 32.034 29.460 0.372 0.000 1.423 192 W HN 0.714 nan 8.180 nan 0.000 0.532 193 T N 1.739 116.663 114.554 0.617 0.000 2.903 193 T HA 0.737 5.087 4.350 0.000 0.000 0.299 193 T C -1.681 173.301 174.700 0.470 0.000 1.093 193 T CA -0.174 62.209 62.100 0.472 0.000 1.002 193 T CB 1.787 70.890 68.868 0.392 0.000 1.127 193 T HN 0.389 nan 8.240 nan 0.000 0.488 194 Y N 0.345 120.813 120.300 0.281 0.000 2.687 194 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 194 Y C -3.514 172.540 175.900 0.256 0.000 1.189 194 Y CA -2.263 55.973 58.100 0.227 0.000 1.097 194 Y CB 0.150 38.730 38.460 0.200 0.000 1.342 194 Y HN 0.471 nan 8.280 nan 0.000 0.461 195 P HA 0.582 nan 4.420 nan 0.000 0.286 195 P C -0.321 177.206 177.300 0.379 0.000 1.269 195 P CA 0.352 63.592 63.100 0.234 0.000 0.787 195 P CB 1.693 33.518 31.700 0.209 0.000 0.920 196 G N 0.981 109.982 108.800 0.335 0.000 2.976 196 G HA2 0.673 4.633 3.960 0.000 0.000 0.276 196 G HA3 0.673 4.633 3.960 0.000 0.000 0.276 196 G C -1.062 174.047 174.900 0.348 0.000 1.207 196 G CA -0.470 44.905 45.100 0.458 0.000 0.803 196 G HN 0.534 nan 8.290 nan 0.000 0.572 197 S N -1.555 114.380 115.700 0.393 0.000 2.732 197 S HA 0.735 5.205 4.470 0.000 0.000 0.293 197 S C -0.564 174.242 174.600 0.343 0.000 1.159 197 S CA -0.802 57.560 58.200 0.270 0.000 0.847 197 S CB 1.071 64.377 63.200 0.177 0.000 1.169 197 S HN 0.591 nan 8.310 nan 0.000 0.501 198 L N 1.482 122.833 121.223 0.214 0.000 2.439 198 L HA 0.318 4.658 4.340 0.000 0.000 0.269 198 L C 1.551 178.564 176.870 0.237 0.000 1.179 198 L CA -0.113 54.862 54.840 0.226 0.000 0.828 198 L CB 0.892 43.027 42.059 0.128 0.000 1.106 198 L HN 1.089 nan 8.230 nan 0.000 0.467 199 T N -3.094 111.643 114.554 0.304 0.000 3.188 199 T HA 0.093 4.444 4.350 0.000 0.000 0.250 199 T C 0.437 175.245 174.700 0.180 0.000 1.077 199 T CA 0.044 62.285 62.100 0.235 0.000 0.967 199 T CB -0.370 68.647 68.868 0.248 0.000 1.006 199 T HN 0.751 nan 8.240 nan 0.000 0.552 200 T N -1.631 112.997 114.554 0.123 0.000 2.896 200 T HA 0.636 4.986 4.350 0.000 0.000 0.297 200 T C -3.422 171.253 174.700 -0.041 0.000 1.108 200 T CA -2.232 59.841 62.100 -0.045 0.000 1.004 200 T CB 1.616 70.402 68.868 -0.136 0.000 1.159 200 T HN -0.230 nan 8.240 nan 0.000 0.499 201 P HA 0.143 nan 4.420 nan 0.000 0.265 201 P C -1.490 175.784 177.300 -0.043 0.000 1.187 201 P CA -0.909 62.151 63.100 -0.067 0.000 0.766 201 P CB 0.142 31.785 31.700 -0.095 0.000 0.820 202 P HA 0.064 nan 4.420 nan 0.000 0.245 202 P C 0.117 177.414 177.300 -0.005 0.000 1.212 202 P CA 0.325 63.412 63.100 -0.023 0.000 0.774 202 P CB 0.003 31.689 31.700 -0.024 0.000 0.999 203 L N -2.778 118.453 121.223 0.013 0.000 3.865 203 L HA -0.224 4.116 4.340 0.000 0.000 0.408 203 L C 0.661 177.558 176.870 0.045 0.000 1.209 203 L CA 0.014 54.878 54.840 0.040 0.000 0.940 203 L CB -2.525 39.550 42.059 0.026 0.000 1.971 203 L HN 0.104 nan 8.230 nan 0.000 0.899 204 A N 0.467 123.306 122.820 0.032 0.000 2.483 204 A HA 0.298 4.618 4.320 0.000 0.000 0.238 204 A C 1.003 178.621 177.584 0.056 0.000 1.070 204 A CA 0.136 52.189 52.037 0.026 0.000 0.770 204 A CB 0.119 19.114 19.000 -0.007 0.000 1.008 204 A HN 0.430 nan 8.150 nan 0.000 0.497 205 E N 1.670 121.906 120.200 0.061 0.000 2.280 205 E HA 0.127 4.477 4.350 0.000 0.000 0.279 205 E C 0.331 176.978 176.600 0.078 0.000 1.325 205 E CA 0.366 56.820 56.400 0.091 0.000 1.486 205 E CB -0.016 29.739 29.700 0.092 0.000 1.466 205 E HN 0.704 nan 8.360 nan 0.000 0.473 206 S N -1.059 114.673 115.700 0.053 0.000 2.539 206 S HA 0.131 4.601 4.470 0.000 0.000 0.221 206 S C 0.593 175.205 174.600 0.019 0.000 0.987 206 S CA -0.447 57.770 58.200 0.027 0.000 0.929 206 S CB 0.355 63.532 63.200 -0.038 0.000 0.832 206 S HN 0.041 nan 8.310 nan 0.000 0.492 207 V N 2.400 122.320 119.914 0.010 0.000 2.472 207 V HA 0.446 4.566 4.120 0.000 0.000 0.290 207 V C -0.033 175.978 176.094 -0.139 0.000 1.037 207 V CA -0.435 61.790 62.300 -0.125 0.000 0.908 207 V CB 1.461 33.111 31.823 -0.288 0.000 0.985 207 V HN 0.312 nan 8.190 nan 0.000 0.454 208 T N 4.260 118.674 114.554 -0.234 0.000 2.743 208 T HA 0.336 4.686 4.350 0.000 0.000 0.292 208 T C -0.679 173.793 174.700 -0.379 0.000 0.972 208 T CA -0.078 61.901 62.100 -0.202 0.000 0.967 208 T CB 0.247 69.000 68.868 -0.192 0.000 0.926 208 T HN 0.581 nan 8.240 nan 0.000 0.459 209 W N 3.594 124.673 121.300 -0.368 0.000 2.351 209 W HA 0.588 5.248 4.660 0.000 0.000 0.311 209 W C -0.124 176.254 176.519 -0.234 0.000 1.168 209 W CA -0.749 56.348 57.345 -0.413 0.000 1.200 209 W CB 0.644 29.591 29.460 -0.854 0.000 1.221 209 W HN 0.449 nan 8.180 nan 0.000 0.519 210 I N 4.993 125.581 120.570 0.029 0.000 2.448 210 I HA 0.244 4.414 4.170 0.000 0.000 0.281 210 I C -0.782 175.416 176.117 0.136 0.000 1.027 210 I CA -0.896 60.421 61.300 0.030 0.000 1.111 210 I CB 0.875 38.716 38.000 -0.266 0.000 1.236 210 I HN -0.084 nan 8.210 nan 0.000 0.452 211 V N 5.543 125.645 119.914 0.314 0.000 2.417 211 V HA 0.324 4.444 4.120 0.000 0.000 0.291 211 V C -0.054 176.294 176.094 0.423 0.000 1.024 211 V CA -0.730 61.738 62.300 0.280 0.000 0.861 211 V CB 1.738 33.730 31.823 0.281 0.000 0.985 211 V HN 0.609 nan 8.190 nan 0.000 0.436 212 Q N 2.636 122.578 119.800 0.236 0.000 2.286 212 Q HA 0.227 4.568 4.340 0.000 0.000 0.257 212 Q C 1.151 177.370 176.000 0.364 0.000 0.941 212 Q CA 0.188 56.123 55.803 0.221 0.000 0.912 212 Q CB 1.145 29.936 28.738 0.088 0.000 1.192 212 Q HN 0.659 nan 8.270 nan 0.000 0.410 213 K N 1.362 121.809 120.400 0.079 0.000 2.057 213 K HA -0.032 4.288 4.320 0.000 0.000 0.206 213 K C -0.299 176.375 176.600 0.124 0.000 1.050 213 K CA 1.067 57.351 56.287 -0.005 0.000 0.935 213 K CB 0.284 32.360 32.500 -0.707 0.000 0.715 213 K HN 0.651 nan 8.250 nan 0.000 0.439 214 T N 4.560 119.132 114.554 0.029 0.000 2.729 214 T HA 0.240 4.590 4.350 0.000 0.000 0.296 214 T C -2.403 172.345 174.700 0.079 0.000 0.928 214 T CA -1.544 60.576 62.100 0.034 0.000 1.045 214 T CB 1.442 70.298 68.868 -0.021 0.000 0.902 214 T HN 0.199 nan 8.240 nan 0.000 0.500 215 P HA 0.313 nan 4.420 nan 0.000 0.276 215 P C -0.718 176.607 177.300 0.042 0.000 1.244 215 P CA -0.513 62.593 63.100 0.010 0.000 0.801 215 P CB 0.893 32.510 31.700 -0.139 0.000 1.006 216 V N 2.493 122.437 119.914 0.050 0.000 2.427 216 V HA 0.178 4.298 4.120 0.000 0.000 0.286 216 V C 0.693 176.849 176.094 0.104 0.000 1.034 216 V CA -0.450 61.904 62.300 0.090 0.000 0.893 216 V CB 0.952 32.824 31.823 0.081 0.000 0.982 216 V HN 0.515 nan 8.190 nan 0.000 0.452 217 E N 3.095 123.374 120.200 0.131 0.000 2.331 217 E HA 0.551 4.901 4.350 0.000 0.000 0.272 217 E C -0.668 176.012 176.600 0.134 0.000 1.036 217 E CA -0.290 56.179 56.400 0.114 0.000 0.864 217 E CB 1.914 31.669 29.700 0.092 0.000 1.035 217 E HN 0.593 nan 8.360 nan 0.000 0.408 218 V N -0.831 119.122 119.914 0.065 0.000 3.114 218 V HA 0.590 4.710 4.120 0.000 0.000 0.308 218 V C -0.182 175.907 176.094 -0.008 0.000 1.168 218 V CA -1.065 61.242 62.300 0.011 0.000 1.015 218 V CB 1.746 33.526 31.823 -0.072 0.000 1.050 218 V HN 0.738 nan 8.190 nan 0.000 0.433 219 S N 1.508 117.197 115.700 -0.018 0.000 2.652 219 S HA 0.599 5.069 4.470 0.000 0.000 0.270 219 S C -1.841 172.729 174.600 -0.048 0.000 1.243 219 S CA -0.960 57.245 58.200 0.008 0.000 0.999 219 S CB 1.151 64.403 63.200 0.086 0.000 0.973 219 S HN 0.671 nan 8.310 nan 0.000 0.544 220 P HA -0.143 nan 4.420 nan 0.000 0.215 220 P C 1.914 179.156 177.300 -0.097 0.000 1.157 220 P CA 1.937 64.995 63.100 -0.070 0.000 0.868 220 P CB -0.258 31.418 31.700 -0.041 0.000 0.788 221 S N -0.688 114.977 115.700 -0.057 0.000 2.402 221 S HA -0.274 4.196 4.470 0.000 0.000 0.233 221 S C 2.008 176.551 174.600 -0.096 0.000 1.030 221 S CA 1.277 59.443 58.200 -0.057 0.000 1.003 221 S CB -1.331 61.861 63.200 -0.013 0.000 0.813 221 S HN 0.253 nan 8.310 nan 0.000 0.477 222 Q N 0.491 120.221 119.800 -0.117 0.000 2.083 222 Q HA 0.183 4.523 4.340 0.000 0.000 0.198 222 Q C 2.324 178.064 176.000 -0.434 0.000 0.969 222 Q CA 1.111 56.795 55.803 -0.199 0.000 0.838 222 Q CB -0.291 28.332 28.738 -0.190 0.000 0.900 222 Q HN 0.512 nan 8.270 nan 0.000 0.436 223 L N 0.378 121.310 121.223 -0.484 0.000 2.093 223 L HA -0.172 4.168 4.340 0.000 0.000 0.208 223 L C 2.230 178.807 176.870 -0.489 0.000 1.085 223 L CA 0.835 55.257 54.840 -0.697 0.000 0.755 223 L CB -0.091 41.715 42.059 -0.421 0.000 0.904 223 L HN 0.189 nan 8.230 nan 0.000 0.435 224 S N -0.506 115.027 115.700 -0.278 0.000 2.370 224 S HA -0.206 4.264 4.470 0.000 0.000 0.226 224 S C 1.912 176.413 174.600 -0.164 0.000 1.033 224 S CA 1.250 59.345 58.200 -0.175 0.000 1.011 224 S CB -0.183 62.948 63.200 -0.116 0.000 0.852 224 S HN 0.322 nan 8.310 nan 0.000 0.457 225 M N 0.469 119.967 119.600 -0.170 0.000 2.202 225 M HA -0.030 4.450 4.480 0.000 0.000 0.262 225 M C 1.607 177.832 176.300 -0.124 0.000 1.063 225 M CA 1.184 56.408 55.300 -0.127 0.000 1.097 225 M CB -1.340 31.194 32.600 -0.111 0.000 1.382 225 M HN 0.246 nan 8.290 nan 0.000 0.413 226 F N 0.735 120.363 119.950 -0.536 0.000 2.171 226 F HA -0.151 4.376 4.527 0.000 0.000 0.300 226 F C 2.251 177.650 175.800 -0.669 0.000 1.090 226 F CA 1.184 58.642 58.000 -0.904 0.000 1.293 226 F CB -0.935 37.152 39.000 -1.522 0.000 1.013 226 F HN 0.212 nan 8.300 nan 0.000 0.486 227 R N -0.338 120.049 120.500 -0.187 0.000 2.328 227 R HA -0.014 4.326 4.340 0.000 0.000 0.200 227 R C 1.518 177.835 176.300 0.030 0.000 0.983 227 R CA 1.148 57.281 56.100 0.056 0.000 1.062 227 R CB -0.668 29.674 30.300 0.071 0.000 0.956 227 R HN 0.332 nan 8.270 nan 0.000 0.479 228 T N -2.586 111.942 114.554 -0.044 0.000 3.086 228 T HA 0.226 4.576 4.350 0.000 0.000 0.250 228 T C 0.849 175.505 174.700 -0.073 0.000 1.074 228 T CA -0.192 61.875 62.100 -0.056 0.000 0.988 228 T CB 0.151 68.968 68.868 -0.086 0.000 0.988 228 T HN -0.029 nan 8.240 nan 0.000 0.530 229 L N 1.011 122.201 121.223 -0.055 0.000 2.475 229 L HA 0.451 4.791 4.340 0.000 0.000 0.253 229 L C -0.268 176.556 176.870 -0.076 0.000 1.198 229 L CA -1.086 53.714 54.840 -0.067 0.000 0.814 229 L CB 0.385 42.447 42.059 0.005 0.000 1.134 229 L HN 0.103 nan 8.230 nan 0.000 0.478 230 L N -0.013 121.152 121.223 -0.096 0.000 2.388 230 L HA 0.305 4.645 4.340 0.000 0.000 0.264 230 L C 0.182 177.020 176.870 -0.053 0.000 0.998 230 L CA -0.192 54.607 54.840 -0.067 0.000 0.817 230 L CB 1.466 43.538 42.059 0.021 0.000 1.338 230 L HN 0.347 nan 8.230 nan 0.000 0.414 231 F N -0.515 119.478 119.950 0.071 0.000 2.416 231 F HA 0.017 4.544 4.527 0.000 0.000 0.296 231 F C 1.580 177.420 175.800 0.068 0.000 1.099 231 F CA 0.224 58.257 58.000 0.055 0.000 1.427 231 F CB -0.051 38.974 39.000 0.041 0.000 1.079 231 F HN 0.502 nan 8.300 nan 0.000 0.536 232 S N -0.227 115.632 115.700 0.265 0.000 2.601 232 S HA 0.622 5.092 4.470 0.000 0.000 0.271 232 S C 0.521 175.244 174.600 0.204 0.000 1.305 232 S CA -0.408 57.911 58.200 0.198 0.000 1.022 232 S CB 1.339 64.642 63.200 0.172 0.000 0.940 232 S HN 0.180 nan 8.310 nan 0.000 0.525 233 G N 0.999 109.880 108.800 0.134 0.000 2.510 233 G HA2 0.430 4.390 3.960 0.000 0.000 0.280 233 G HA3 0.430 4.390 3.960 0.000 0.000 0.280 233 G C -0.388 174.471 174.900 -0.068 0.000 1.386 233 G CA -1.275 43.876 45.100 0.085 0.000 1.047 233 G HN 0.794 nan 8.290 nan 0.000 0.527 234 R N -0.759 119.586 120.500 -0.258 0.000 2.491 234 R HA 0.405 4.745 4.340 0.000 0.000 0.283 234 R C 1.261 177.437 176.300 -0.206 0.000 1.072 234 R CA 0.930 56.740 56.100 -0.484 0.000 1.048 234 R CB 0.783 30.856 30.300 -0.378 0.000 0.983 234 R HN 0.994 nan 8.270 nan 0.000 0.450 235 G N 1.786 110.486 108.800 -0.166 0.000 2.498 235 G HA2 -0.314 3.646 3.960 0.000 0.000 0.229 235 G HA3 -0.314 3.646 3.960 0.000 0.000 0.229 235 G C 0.137 175.021 174.900 -0.027 0.000 1.156 235 G CA -0.035 45.023 45.100 -0.070 0.000 0.680 235 G HN 0.614 nan 8.290 nan 0.000 0.512 236 E N 1.437 121.628 120.200 -0.015 0.000 2.409 236 E HA 0.348 4.698 4.350 0.000 0.000 0.257 236 E C 0.362 176.988 176.600 0.043 0.000 1.150 236 E CA -0.157 56.256 56.400 0.021 0.000 0.942 236 E CB 0.589 30.313 29.700 0.039 0.000 0.979 236 E HN 0.498 nan 8.360 nan 0.000 0.447 237 E N 1.557 121.786 120.200 0.049 0.000 2.324 237 E HA -0.060 4.290 4.350 0.000 0.000 0.271 237 E C -0.687 175.965 176.600 0.085 0.000 1.028 237 E CA -0.065 56.370 56.400 0.059 0.000 0.890 237 E CB 0.480 30.209 29.700 0.048 0.000 1.004 237 E HN 0.268 nan 8.360 nan 0.000 0.431 238 E N 3.594 123.851 120.200 0.094 0.000 2.614 238 E HA -0.127 4.223 4.350 0.000 0.000 0.245 238 E C -0.787 175.881 176.600 0.115 0.000 1.039 238 E CA 0.504 56.970 56.400 0.111 0.000 0.948 238 E CB 0.294 30.050 29.700 0.093 0.000 0.937 238 E HN 0.300 nan 8.360 nan 0.000 0.498 239 D N 3.629 124.119 120.400 0.149 0.000 2.464 239 D HA 0.131 4.771 4.640 0.000 0.000 0.243 239 D C -0.669 175.770 176.300 0.232 0.000 1.104 239 D CA -0.700 53.421 54.000 0.201 0.000 0.883 239 D CB 0.888 41.827 40.800 0.232 0.000 1.050 239 D HN 0.016 nan 8.370 nan 0.000 0.524 240 V N 4.133 124.150 119.914 0.171 0.000 2.694 240 V HA -0.057 4.063 4.120 0.000 0.000 0.306 240 V C 1.189 177.276 176.094 -0.012 0.000 1.054 240 V CA 0.315 62.671 62.300 0.092 0.000 1.161 240 V CB 0.675 32.560 31.823 0.104 0.000 0.916 240 V HN 0.593 nan 8.190 nan 0.000 0.490 241 M N 7.346 126.782 119.600 -0.273 0.000 2.319 241 M HA 0.472 4.953 4.480 0.000 0.000 0.343 241 M C -0.751 175.469 176.300 -0.134 0.000 1.364 241 M CA -0.155 54.687 55.300 -0.763 0.000 1.292 241 M CB -0.014 32.243 32.600 -0.571 0.000 1.432 241 M HN 0.686 nan 8.290 nan 0.000 0.448 242 V N 1.884 121.753 119.914 -0.076 0.000 3.087 242 V HA 0.587 4.707 4.120 0.000 0.000 0.306 242 V C -0.304 175.837 176.094 0.079 0.000 1.187 242 V CA -1.097 61.248 62.300 0.074 0.000 0.999 242 V CB 1.962 33.925 31.823 0.234 0.000 1.049 242 V HN 0.840 nan 8.190 nan 0.000 0.431 243 N N 1.846 120.586 118.700 0.067 0.000 2.780 243 N HA -0.160 4.581 4.740 0.000 0.000 0.248 243 N C 0.138 175.544 175.510 -0.173 0.000 1.102 243 N CA 1.248 54.357 53.050 0.098 0.000 0.697 243 N CB -1.272 37.298 38.487 0.137 0.000 1.028 243 N HN 1.160 nan 8.380 nan 0.000 0.554 244 N N -0.008 118.546 118.700 -0.243 0.000 2.597 244 N HA 0.062 4.802 4.740 0.000 0.000 0.269 244 N C -0.227 175.303 175.510 0.035 0.000 1.204 244 N CA -0.330 52.498 53.050 -0.370 0.000 0.947 244 N CB -0.597 37.305 38.487 -0.975 0.000 1.258 244 N HN 0.508 nan 8.380 nan 0.000 0.508 245 Y N -2.107 118.297 120.300 0.174 0.000 2.549 245 Y HA 0.627 5.178 4.550 0.000 0.000 0.339 245 Y C 0.193 176.198 175.900 0.176 0.000 1.053 245 Y CA -1.731 56.487 58.100 0.196 0.000 1.105 245 Y CB 1.128 39.671 38.460 0.138 0.000 1.258 245 Y HN -0.060 nan 8.280 nan 0.000 0.478 246 R N 3.315 123.989 120.500 0.290 0.000 2.486 246 R HA 0.499 4.839 4.340 0.000 0.000 0.286 246 R C -2.645 173.783 176.300 0.214 0.000 0.999 246 R CA -2.174 54.023 56.100 0.163 0.000 0.993 246 R CB 1.085 31.449 30.300 0.107 0.000 1.084 246 R HN 0.620 nan 8.270 nan 0.000 0.487 247 P HA 0.002 nan 4.420 nan 0.000 0.274 247 P C -0.558 176.756 177.300 0.024 0.000 1.237 247 P CA -0.533 62.637 63.100 0.116 0.000 0.793 247 P CB 0.571 32.306 31.700 0.059 0.000 0.977 248 L N 2.381 123.597 121.223 -0.011 0.000 2.525 248 L HA 0.006 4.346 4.340 0.000 0.000 0.278 248 L C 1.004 177.829 176.870 -0.075 0.000 1.218 248 L CA 1.121 55.915 54.840 -0.075 0.000 0.878 248 L CB -0.776 41.236 42.059 -0.078 0.000 1.127 248 L HN 0.370 nan 8.230 nan 0.000 0.492 249 Q N 4.970 124.706 119.800 -0.106 0.000 2.297 249 Q HA 0.532 4.873 4.340 0.000 0.000 0.268 249 Q C -2.206 173.735 176.000 -0.097 0.000 1.045 249 Q CA -1.872 53.881 55.803 -0.084 0.000 0.861 249 Q CB 1.265 29.959 28.738 -0.073 0.000 1.344 249 Q HN 0.406 nan 8.270 nan 0.000 0.452 250 P HA 0.045 nan 4.420 nan 0.000 0.276 250 P C 0.548 177.794 177.300 -0.089 0.000 1.230 250 P CA -0.290 62.765 63.100 -0.075 0.000 0.776 250 P CB 0.956 32.626 31.700 -0.051 0.000 0.888 251 L N 3.634 124.790 121.223 -0.112 0.000 2.131 251 L HA -0.147 4.193 4.340 0.000 0.000 0.210 251 L C 1.133 177.958 176.870 -0.074 0.000 1.092 251 L CA 1.613 56.374 54.840 -0.131 0.000 0.759 251 L CB -0.610 41.362 42.059 -0.145 0.000 0.903 251 L HN 0.447 nan 8.230 nan 0.000 0.435 252 R N -0.425 120.044 120.500 -0.053 0.000 4.021 252 R HA -0.260 4.080 4.340 0.000 0.000 0.352 252 R C 0.484 176.768 176.300 -0.027 0.000 0.241 252 R CA 1.434 57.516 56.100 -0.029 0.000 1.154 252 R CB -2.047 28.246 30.300 -0.011 0.000 1.057 252 R HN 0.390 nan 8.270 nan 0.000 0.535 253 D N 2.098 122.491 120.400 -0.011 0.000 3.035 253 D HA 0.191 4.832 4.640 0.000 0.000 0.290 253 D C -0.127 176.177 176.300 0.006 0.000 1.360 253 D CA -0.071 53.924 54.000 -0.008 0.000 0.862 253 D CB 0.259 41.056 40.800 -0.005 0.000 1.078 253 D HN 0.054 nan 8.370 nan 0.000 0.487 254 R N 0.616 121.121 120.500 0.007 0.000 2.500 254 R HA 0.219 4.559 4.340 0.000 0.000 0.275 254 R C 0.184 176.505 176.300 0.036 0.000 1.051 254 R CA -0.607 55.517 56.100 0.041 0.000 1.088 254 R CB 0.916 31.253 30.300 0.062 0.000 1.063 254 R HN -0.132 nan 8.270 nan 0.000 0.511 255 K N 2.175 122.618 120.400 0.071 0.000 2.250 255 K HA 0.185 4.505 4.320 0.000 0.000 0.280 255 K C -0.632 176.039 176.600 0.119 0.000 1.098 255 K CA -0.406 55.922 56.287 0.068 0.000 0.916 255 K CB 0.641 33.176 32.500 0.058 0.000 1.209 255 K HN 0.257 nan 8.250 nan 0.000 0.461 256 L N 4.629 125.905 121.223 0.088 0.000 2.312 256 L HA 0.234 4.574 4.340 0.000 0.000 0.287 256 L C -0.454 176.518 176.870 0.169 0.000 1.091 256 L CA -0.118 54.812 54.840 0.150 0.000 0.846 256 L CB -0.035 42.049 42.059 0.041 0.000 1.219 256 L HN 0.656 nan 8.230 nan 0.000 0.439 257 R N 2.803 123.426 120.500 0.206 0.000 2.540 257 R HA 0.724 5.064 4.340 0.000 0.000 0.287 257 R C -0.447 175.943 176.300 0.149 0.000 0.980 257 R CA -0.514 55.669 56.100 0.138 0.000 0.966 257 R CB 1.080 31.429 30.300 0.082 0.000 1.106 257 R HN 0.621 nan 8.270 nan 0.000 0.480 258 S N -0.138 115.552 115.700 -0.015 0.000 2.578 258 S HA 0.184 4.654 4.470 0.000 0.000 0.301 258 S C 0.699 175.104 174.600 -0.325 0.000 1.091 258 S CA -0.549 57.450 58.200 -0.336 0.000 1.032 258 S CB 1.862 64.523 63.200 -0.899 0.000 1.064 258 S HN 0.723 nan 8.310 nan 0.000 0.508 259 S N 0.239 115.643 115.700 -0.494 0.000 2.575 259 S HA 0.277 4.747 4.470 0.000 0.000 0.215 259 S C 0.146 174.709 174.600 -0.063 0.000 0.966 259 S CA -0.623 57.394 58.200 -0.305 0.000 0.911 259 S CB -0.939 61.783 63.200 -0.796 0.000 0.780 259 S HN 0.784 nan 8.310 nan 0.000 0.514 260 F N 1.199 120.967 119.950 -0.304 0.000 2.618 260 F HA 0.856 5.383 4.527 0.000 0.000 0.332 260 F C -0.108 175.341 175.800 -0.585 0.000 1.061 260 F CA -1.685 56.060 58.000 -0.424 0.000 0.974 260 F CB 1.005 39.808 39.000 -0.327 0.000 1.310 260 F HN 0.094 nan 8.300 nan 0.000 0.491 261 R N 0.000 120.203 120.500 -0.495 0.000 2.786 261 R HA 0.000 4.340 4.340 0.000 0.000 0.208 261 R CA 0.000 55.842 56.100 -0.430 0.000 0.921 261 R CB 0.000 29.928 30.300 -0.620 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535