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 1klf_1_N DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.722 175.800 -0.130 0.000 0.967 1 F CA 0.000 57.828 58.000 -0.287 0.000 1.383 1 F CB 0.000 38.880 39.000 -0.200 0.000 1.145 2 A N 3.345 125.698 122.820 -0.779 0.000 2.610 2 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 2 A C -1.635 175.780 177.584 -0.281 0.000 1.086 2 A CA -0.502 51.428 52.037 -0.178 0.000 0.677 2 A CB 1.276 20.292 19.000 0.027 0.000 1.278 2 A HN 1.119 nan 8.150 nan 0.000 0.414 3 c N -0.015 118.646 118.600 0.102 0.000 3.213 3 c HA 0.977 5.547 4.570 -0.000 0.000 0.319 3 c C -0.780 173.479 174.090 0.282 0.000 1.386 3 c CA -0.770 55.662 56.329 0.172 0.000 1.494 3 c CB 2.058 44.755 42.510 0.311 0.000 1.905 3 c HN 1.134 nan 8.230 nan 0.000 0.456 4 K N -0.511 120.104 120.400 0.359 0.000 2.578 4 K HA 0.575 4.895 4.320 -0.000 0.000 0.269 4 K C -1.518 175.325 176.600 0.405 0.000 0.941 4 K CA -0.248 56.237 56.287 0.331 0.000 0.847 4 K CB 1.194 33.809 32.500 0.191 0.000 1.397 4 K HN 0.525 nan 8.250 nan 0.000 0.422 5 T N 1.442 116.218 114.554 0.370 0.000 2.806 5 T HA 0.299 4.649 4.350 -0.000 0.000 0.290 5 T C 1.371 176.246 174.700 0.291 0.000 0.966 5 T CA 0.066 62.367 62.100 0.335 0.000 1.060 5 T CB 1.438 70.507 68.868 0.335 0.000 0.927 5 T HN 0.685 nan 8.240 nan 0.000 0.485 6 A N 3.304 126.335 122.820 0.351 0.000 2.148 6 A HA -0.168 4.152 4.320 -0.000 0.000 0.222 6 A C 2.067 179.751 177.584 0.166 0.000 1.161 6 A CA 1.821 54.025 52.037 0.279 0.000 0.662 6 A CB -0.616 18.583 19.000 0.332 0.000 0.799 6 A HN 0.772 nan 8.150 nan 0.000 0.466 7 N N -2.220 116.583 118.700 0.173 0.000 2.424 7 N HA 0.296 5.036 4.740 -0.000 0.000 0.178 7 N C 0.945 176.516 175.510 0.102 0.000 1.060 7 N CA 1.528 54.655 53.050 0.129 0.000 0.901 7 N CB 0.402 38.986 38.487 0.163 0.000 0.979 7 N HN 0.503 nan 8.380 nan 0.000 0.451 8 G N -1.663 107.211 108.800 0.123 0.000 1.775 8 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.059 8 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.059 8 G C -0.625 174.339 174.900 0.107 0.000 1.152 8 G CA -0.213 44.941 45.100 0.090 0.000 1.107 8 G HN 0.172 nan 8.290 nan 0.000 0.323 9 T N 2.018 116.632 114.554 0.101 0.000 2.704 9 T HA 0.354 4.704 4.350 -0.000 0.000 0.251 9 T C 0.451 175.217 174.700 0.111 0.000 1.019 9 T CA 1.380 63.532 62.100 0.087 0.000 1.146 9 T CB 0.309 69.233 68.868 0.092 0.000 1.043 9 T HN 1.738 nan 8.240 nan 0.000 0.466 10 A N 3.287 126.142 122.820 0.059 0.000 2.423 10 A HA 0.788 5.108 4.320 -0.000 0.000 0.304 10 A C -0.448 177.121 177.584 -0.025 0.000 1.104 10 A CA -0.912 51.166 52.037 0.069 0.000 0.757 10 A CB 1.249 20.289 19.000 0.066 0.000 1.313 10 A HN 0.815 nan 8.150 nan 0.000 0.423 11 I N 2.889 123.443 120.570 -0.027 0.000 2.328 11 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 11 I C -1.990 174.069 176.117 -0.097 0.000 1.012 11 I CA -2.026 59.173 61.300 -0.168 0.000 1.195 11 I CB 1.836 39.666 38.000 -0.284 0.000 1.350 11 I HN 0.512 nan 8.210 nan 0.000 0.464 12 P HA 0.085 nan 4.420 nan 0.000 0.272 12 P C -0.059 177.104 177.300 -0.227 0.000 1.254 12 P CA -0.152 62.851 63.100 -0.162 0.000 0.795 12 P CB 1.002 32.595 31.700 -0.178 0.000 1.022 13 I N -0.234 120.241 120.570 -0.158 0.000 2.683 13 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 13 I C 1.597 177.431 176.117 -0.472 0.000 1.175 13 I CA 1.330 62.529 61.300 -0.169 0.000 1.429 13 I CB -0.688 37.238 38.000 -0.124 0.000 1.371 13 I HN 0.781 nan 8.210 nan 0.000 0.569 14 G N 3.739 112.036 108.800 -0.839 0.000 2.132 14 G HA2 0.072 4.032 3.960 -0.000 0.000 0.228 14 G HA3 0.072 4.032 3.960 -0.000 0.000 0.228 14 G C 0.390 174.340 174.900 -1.584 0.000 1.000 14 G CA -0.044 43.792 45.100 -2.107 0.000 0.693 14 G HN 1.529 nan 8.290 nan 0.000 0.515 15 G N -2.116 105.953 108.800 -1.218 0.000 2.409 15 G HA2 0.606 4.566 3.960 -0.000 0.000 0.421 15 G HA3 0.606 4.566 3.960 -0.000 0.000 0.421 15 G C 0.701 174.981 174.900 -1.034 0.000 1.259 15 G CA 0.916 45.394 45.100 -1.036 0.000 1.011 15 G HN 2.627 nan 8.290 nan 0.000 0.497 16 G N -2.457 105.942 108.800 -0.668 0.000 2.339 16 G HA2 0.693 4.653 3.960 -0.000 0.000 0.275 16 G HA3 0.693 4.653 3.960 -0.000 0.000 0.275 16 G C -0.649 173.993 174.900 -0.431 0.000 1.323 16 G CA 0.715 45.505 45.100 -0.516 0.000 0.927 16 G HN 2.212 nan 8.290 nan 0.000 0.486 17 S N -1.249 114.203 115.700 -0.413 0.000 2.560 17 S HA 0.854 5.324 4.470 -0.000 0.000 0.283 17 S C 0.067 174.467 174.600 -0.333 0.000 1.141 17 S CA 0.370 58.347 58.200 -0.372 0.000 0.902 17 S CB 1.174 64.251 63.200 -0.206 0.000 1.104 17 S HN 2.150 nan 8.310 nan 0.000 0.454 18 A N 2.315 124.933 122.820 -0.336 0.000 2.681 18 A HA 0.955 5.275 4.320 -0.000 0.000 0.278 18 A C -1.535 176.086 177.584 0.061 0.000 1.272 18 A CA -0.824 51.139 52.037 -0.122 0.000 0.750 18 A CB 1.165 20.088 19.000 -0.127 0.000 1.351 18 A HN 0.676 nan 8.150 nan 0.000 0.514 19 N N -0.428 118.359 118.700 0.146 0.000 2.537 19 N HA 0.420 5.160 4.740 -0.000 0.000 0.281 19 N C -1.834 173.662 175.510 -0.023 0.000 1.097 19 N CA -0.209 52.866 53.050 0.042 0.000 0.964 19 N CB 2.113 40.522 38.487 -0.129 0.000 1.588 19 N HN 0.352 nan 8.380 nan 0.000 0.511 20 V N 2.518 122.421 119.914 -0.019 0.000 2.427 20 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 20 V C -0.283 175.700 176.094 -0.186 0.000 1.034 20 V CA -0.408 61.900 62.300 0.013 0.000 0.893 20 V CB 0.827 32.699 31.823 0.081 0.000 0.982 20 V HN 0.611 nan 8.190 nan 0.000 0.452 21 Y N 3.076 123.451 120.300 0.125 0.000 2.683 21 Y HA 0.294 4.844 4.550 -0.000 0.000 0.297 21 Y C 1.059 177.010 175.900 0.084 0.000 1.147 21 Y CA -0.805 57.363 58.100 0.112 0.000 1.274 21 Y CB -0.046 38.447 38.460 0.055 0.000 1.143 21 Y HN 0.559 nan 8.280 nan 0.000 0.527 22 V N -0.738 119.257 119.914 0.134 0.000 2.960 22 V HA -0.196 3.924 4.120 -0.000 0.000 0.282 22 V C 0.121 176.259 176.094 0.072 0.000 1.420 22 V CA -0.323 62.023 62.300 0.077 0.000 1.448 22 V CB 0.295 32.125 31.823 0.012 0.000 0.886 22 V HN 0.368 nan 8.190 nan 0.000 0.522 23 N N 4.064 122.794 118.700 0.049 0.000 2.473 23 N HA 0.710 5.450 4.740 -0.000 0.000 0.291 23 N C -0.631 174.882 175.510 0.006 0.000 1.083 23 N CA -0.427 52.646 53.050 0.039 0.000 0.951 23 N CB 1.774 40.284 38.487 0.038 0.000 1.164 23 N HN 0.745 nan 8.380 nan 0.000 0.480 24 L N 0.509 121.733 121.223 0.003 0.000 2.362 24 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 24 L C 0.525 177.390 176.870 -0.007 0.000 1.002 24 L CA -1.448 53.378 54.840 -0.023 0.000 0.818 24 L CB 1.566 43.601 42.059 -0.040 0.000 1.298 24 L HN 0.420 nan 8.230 nan 0.000 0.420 25 A N 2.871 125.681 122.820 -0.016 0.000 2.504 25 A HA 0.105 4.425 4.320 -0.000 0.000 0.280 25 A C -1.430 176.164 177.584 0.017 0.000 1.125 25 A CA -0.610 51.427 52.037 -0.001 0.000 0.873 25 A CB -0.773 18.224 19.000 -0.005 0.000 0.997 25 A HN 0.676 nan 8.150 nan 0.000 0.542 26 P HA -0.139 nan 4.420 nan 0.000 0.219 26 P C -0.021 177.305 177.300 0.043 0.000 1.149 26 P CA 1.300 64.421 63.100 0.035 0.000 0.835 26 P CB 0.061 31.779 31.700 0.030 0.000 0.778 27 V N -0.494 119.443 119.914 0.039 0.000 2.462 27 V HA 0.207 4.326 4.120 -0.000 0.000 0.288 27 V C -0.401 175.722 176.094 0.048 0.000 1.020 27 V CA -0.613 61.713 62.300 0.044 0.000 0.857 27 V CB 2.399 34.240 31.823 0.031 0.000 1.013 27 V HN -0.375 nan 8.190 nan 0.000 0.431 28 V N 4.650 124.608 119.914 0.073 0.000 2.540 28 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 28 V C -0.172 175.969 176.094 0.079 0.000 1.035 28 V CA -0.799 61.552 62.300 0.085 0.000 0.873 28 V CB 2.101 34.006 31.823 0.137 0.000 0.992 28 V HN 0.779 nan 8.190 nan 0.000 0.428 29 N N 1.736 120.467 118.700 0.051 0.000 2.489 29 N HA 0.514 5.254 4.740 -0.000 0.000 0.284 29 N C -0.216 175.307 175.510 0.022 0.000 1.158 29 N CA -0.459 52.605 53.050 0.024 0.000 0.965 29 N CB 2.157 40.647 38.487 0.005 0.000 1.195 29 N HN 0.394 nan 8.380 nan 0.000 0.506 30 V N 0.652 120.559 119.914 -0.011 0.000 3.061 30 V HA 0.125 4.245 4.120 -0.000 0.000 0.306 30 V C 1.705 177.798 176.094 -0.001 0.000 1.118 30 V CA 1.495 63.782 62.300 -0.022 0.000 1.231 30 V CB 0.208 32.001 31.823 -0.050 0.000 0.956 30 V HN 1.056 nan 8.190 nan 0.000 0.499 31 G N 2.242 111.047 108.800 0.009 0.000 2.900 31 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.223 31 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.223 31 G C 0.416 175.339 174.900 0.038 0.000 1.293 31 G CA 0.528 45.638 45.100 0.016 0.000 0.792 31 G HN 0.696 nan 8.290 nan 0.000 0.527 32 Q N 0.472 120.297 119.800 0.042 0.000 3.026 32 Q HA 0.353 4.693 4.340 -0.000 0.000 0.195 32 Q C 0.342 176.392 176.000 0.083 0.000 1.160 32 Q CA 0.566 56.401 55.803 0.053 0.000 1.225 32 Q CB 0.174 28.940 28.738 0.046 0.000 1.328 32 Q HN 0.544 nan 8.270 nan 0.000 0.696 33 N N 0.229 118.976 118.700 0.079 0.000 2.540 33 N HA 0.227 4.967 4.740 -0.000 0.000 0.275 33 N C -1.400 174.136 175.510 0.044 0.000 1.053 33 N CA -0.396 52.709 53.050 0.092 0.000 0.876 33 N CB 0.672 39.224 38.487 0.109 0.000 1.284 33 N HN 0.271 nan 8.380 nan 0.000 0.518 34 L N 3.906 125.151 121.223 0.037 0.000 2.476 34 L HA 0.465 4.805 4.340 -0.000 0.000 0.264 34 L C -0.974 175.794 176.870 -0.170 0.000 1.224 34 L CA 0.359 55.159 54.840 -0.065 0.000 0.821 34 L CB 1.075 43.044 42.059 -0.150 0.000 1.101 34 L HN 0.249 nan 8.230 nan 0.000 0.488 35 V N 3.023 122.794 119.914 -0.239 0.000 2.817 35 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 35 V C -0.911 174.986 176.094 -0.328 0.000 1.151 35 V CA -0.630 61.429 62.300 -0.402 0.000 0.929 35 V CB 2.088 33.645 31.823 -0.443 0.000 1.030 35 V HN 0.481 nan 8.190 nan 0.000 0.427 36 V N 2.827 122.520 119.914 -0.368 0.000 2.384 36 V HA 0.257 4.377 4.120 -0.000 0.000 0.257 36 V C -0.385 175.551 176.094 -0.264 0.000 0.969 36 V CA -0.451 61.691 62.300 -0.263 0.000 0.910 36 V CB 1.094 32.782 31.823 -0.226 0.000 1.150 36 V HN 1.000 nan 8.190 nan 0.000 0.481 37 D N 2.442 122.695 120.400 -0.246 0.000 2.343 37 D HA 0.257 4.897 4.640 -0.000 0.000 0.255 37 D C 0.803 176.997 176.300 -0.177 0.000 1.187 37 D CA 0.071 53.949 54.000 -0.204 0.000 0.875 37 D CB 1.240 41.944 40.800 -0.160 0.000 1.136 37 D HN 0.370 nan 8.370 nan 0.000 0.469 38 L N 2.748 123.844 121.223 -0.211 0.000 2.640 38 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 38 L C 1.480 178.187 176.870 -0.271 0.000 1.123 38 L CA -0.043 54.663 54.840 -0.223 0.000 0.900 38 L CB -0.100 41.819 42.059 -0.234 0.000 1.146 38 L HN 0.441 nan 8.230 nan 0.000 0.484 39 S N -1.188 114.374 115.700 -0.230 0.000 2.967 39 S HA 0.074 4.544 4.470 -0.000 0.000 0.254 39 S C 0.611 175.102 174.600 -0.182 0.000 1.089 39 S CA -0.081 57.991 58.200 -0.214 0.000 1.183 39 S CB -0.451 62.680 63.200 -0.115 0.000 0.848 39 S HN 0.297 nan 8.310 nan 0.000 0.477 40 T N 0.655 115.059 114.554 -0.250 0.000 4.553 40 T HA 0.249 4.599 4.350 -0.000 0.000 0.321 40 T C 0.165 174.842 174.700 -0.039 0.000 0.893 40 T CA -0.407 61.676 62.100 -0.028 0.000 0.879 40 T CB 0.266 69.148 68.868 0.024 0.000 1.001 40 T HN 0.340 nan 8.240 nan 0.000 0.439 41 Q N 0.185 119.797 119.800 -0.313 0.000 1.687 41 Q HA 0.368 4.708 4.340 -0.000 0.000 0.173 41 Q C -0.325 175.506 176.000 -0.281 0.000 0.704 41 Q CA 0.295 56.017 55.803 -0.135 0.000 0.762 41 Q CB 1.782 30.467 28.738 -0.088 0.000 1.202 41 Q HN 0.488 nan 8.270 nan 0.000 0.384 42 I N 1.125 121.224 120.570 -0.785 0.000 2.627 42 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 42 I C -1.531 174.074 176.117 -0.853 0.000 1.202 42 I CA -0.633 60.270 61.300 -0.660 0.000 1.050 42 I CB 1.660 39.207 38.000 -0.755 0.000 1.264 42 I HN -0.208 nan 8.210 nan 0.000 0.429 43 F N 4.238 124.204 119.950 0.027 0.000 2.588 43 F HA 0.729 5.256 4.527 -0.000 0.000 0.310 43 F C -0.132 175.692 175.800 0.039 0.000 1.082 43 F CA -0.942 57.103 58.000 0.074 0.000 0.929 43 F CB 1.476 40.519 39.000 0.072 0.000 1.254 43 F HN 0.281 nan 8.300 nan 0.000 0.455 44 c N 1.164 119.894 118.600 0.217 0.000 2.973 44 c HA 0.863 5.433 4.570 -0.000 0.000 0.329 44 c C -0.869 173.320 174.090 0.165 0.000 1.327 44 c CA -0.524 55.769 56.329 -0.061 0.000 1.632 44 c CB 2.216 44.340 42.510 -0.643 0.000 2.098 44 c HN 1.008 nan 8.230 nan 0.000 0.469 45 H N 0.117 119.033 119.070 -0.256 0.000 3.037 45 H HA 0.447 5.003 4.556 -0.000 0.000 0.355 45 H C -1.655 173.620 175.328 -0.089 0.000 1.263 45 H CA -0.544 55.482 56.048 -0.037 0.000 1.129 45 H CB 0.748 30.487 29.762 -0.037 0.000 1.861 45 H HN 0.577 nan 8.280 nan 0.000 0.546 46 N N 0.489 119.171 118.700 -0.031 0.000 2.514 46 N HA 0.043 4.783 4.740 -0.000 0.000 0.277 46 N C 0.054 175.464 175.510 -0.166 0.000 1.126 46 N CA 0.057 53.076 53.050 -0.053 0.000 0.978 46 N CB 1.045 39.587 38.487 0.091 0.000 1.106 46 N HN 0.573 nan 8.380 nan 0.000 0.461 47 D N 1.947 122.177 120.400 -0.284 0.000 2.262 47 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 47 D C -0.127 176.152 176.300 -0.035 0.000 0.964 47 D CA 1.152 54.979 54.000 -0.289 0.000 0.875 47 D CB 0.290 40.716 40.800 -0.623 0.000 0.996 47 D HN 0.606 nan 8.370 nan 0.000 0.497 48 Y N 0.966 121.256 120.300 -0.017 0.000 2.638 48 Y HA 0.219 4.769 4.550 -0.000 0.000 0.367 48 Y C -1.546 174.323 175.900 -0.052 0.000 1.001 48 Y CA -1.811 56.263 58.100 -0.044 0.000 1.133 48 Y CB 1.383 39.792 38.460 -0.086 0.000 1.199 48 Y HN -0.051 nan 8.280 nan 0.000 0.642 49 P HA -0.144 nan 4.420 nan 0.000 0.223 49 P C 0.652 177.975 177.300 0.038 0.000 1.151 49 P CA 1.252 64.389 63.100 0.063 0.000 0.787 49 P CB 0.546 32.286 31.700 0.068 0.000 0.788 50 E N -0.799 119.419 120.200 0.031 0.000 2.478 50 E HA -0.021 4.329 4.350 -0.000 0.000 0.198 50 E C 1.298 177.886 176.600 -0.021 0.000 1.046 50 E CA 1.151 57.555 56.400 0.007 0.000 0.870 50 E CB -0.355 29.346 29.700 0.002 0.000 0.818 50 E HN 0.313 nan 8.360 nan 0.000 0.527 51 T N -1.230 113.293 114.554 -0.052 0.000 3.313 51 T HA 0.306 4.656 4.350 -0.000 0.000 0.266 51 T C 0.739 175.366 174.700 -0.122 0.000 0.987 51 T CA -0.329 61.705 62.100 -0.110 0.000 1.086 51 T CB 0.371 69.096 68.868 -0.237 0.000 1.159 51 T HN -0.094 nan 8.240 nan 0.000 0.450 52 I N 2.466 122.945 120.570 -0.151 0.000 2.720 52 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 52 I C -0.274 175.810 176.117 -0.055 0.000 1.090 52 I CA -0.048 61.183 61.300 -0.114 0.000 1.384 52 I CB 0.792 38.737 38.000 -0.091 0.000 1.420 52 I HN 0.047 nan 8.210 nan 0.000 0.575 53 T N 3.221 117.711 114.554 -0.107 0.000 2.892 53 T HA 0.217 4.567 4.350 -0.000 0.000 0.311 53 T C -0.669 173.805 174.700 -0.377 0.000 1.033 53 T CA -0.641 61.380 62.100 -0.131 0.000 0.991 53 T CB 0.514 69.344 68.868 -0.064 0.000 0.981 53 T HN 0.407 nan 8.240 nan 0.000 0.457 54 D N 2.345 122.659 120.400 -0.143 0.000 2.304 54 D HA 0.176 4.816 4.640 -0.000 0.000 0.250 54 D C -0.456 175.853 176.300 0.015 0.000 1.107 54 D CA 0.114 54.014 54.000 -0.167 0.000 0.885 54 D CB 1.135 41.952 40.800 0.029 0.000 1.192 54 D HN 0.575 nan 8.370 nan 0.000 0.436 55 Y N 0.954 121.228 120.300 -0.043 0.000 2.388 55 Y HA 0.317 4.867 4.550 -0.000 0.000 0.328 55 Y C 0.124 175.961 175.900 -0.105 0.000 0.963 55 Y CA -1.069 57.030 58.100 -0.003 0.000 1.240 55 Y CB 1.360 39.821 38.460 0.003 0.000 1.118 55 Y HN -0.030 nan 8.280 nan 0.000 0.484 56 V N 2.967 122.960 119.914 0.131 0.000 2.481 56 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 56 V C 0.083 176.335 176.094 0.263 0.000 1.042 56 V CA -0.299 62.010 62.300 0.015 0.000 0.928 56 V CB 1.788 33.530 31.823 -0.135 0.000 0.986 56 V HN 0.810 nan 8.190 nan 0.000 0.462 57 T N 4.133 118.808 114.554 0.201 0.000 2.883 57 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 57 T C -1.561 173.188 174.700 0.082 0.000 1.158 57 T CA -0.567 61.605 62.100 0.120 0.000 1.007 57 T CB 1.495 70.373 68.868 0.018 0.000 1.186 57 T HN 0.499 nan 8.240 nan 0.000 0.499 58 L N 4.561 125.597 121.223 -0.311 0.000 2.270 58 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 58 L C 1.433 178.216 176.870 -0.146 0.000 1.059 58 L CA 0.072 54.791 54.840 -0.203 0.000 0.839 58 L CB 0.513 42.165 42.059 -0.678 0.000 1.221 58 L HN 0.749 nan 8.230 nan 0.000 0.431 59 Q N 2.187 121.995 119.800 0.014 0.000 1.941 59 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 59 Q C 0.527 176.535 176.000 0.014 0.000 0.982 59 Q CA 1.380 57.188 55.803 0.008 0.000 0.839 59 Q CB 0.185 28.957 28.738 0.056 0.000 0.904 59 Q HN 0.617 nan 8.270 nan 0.000 0.427 60 R N -1.232 119.313 120.500 0.075 0.000 2.902 60 R HA 0.548 4.888 4.340 -0.000 0.000 0.258 60 R C -1.246 175.148 176.300 0.157 0.000 1.071 60 R CA -0.103 56.055 56.100 0.096 0.000 1.024 60 R CB 1.895 32.259 30.300 0.106 0.000 1.184 60 R HN 0.226 nan 8.270 nan 0.000 0.492 61 G N 0.915 109.840 108.800 0.208 0.000 2.417 61 G HA2 0.408 4.368 3.960 -0.000 0.000 0.282 61 G HA3 0.408 4.368 3.960 -0.000 0.000 0.282 61 G C -1.484 173.641 174.900 0.375 0.000 1.388 61 G CA -0.443 44.903 45.100 0.410 0.000 1.276 61 G HN 0.508 nan 8.290 nan 0.000 0.602 62 S N -0.058 115.858 115.700 0.359 0.000 2.638 62 S HA 0.901 5.371 4.470 -0.000 0.000 0.298 62 S C 0.182 174.840 174.600 0.095 0.000 1.111 62 S CA -0.403 57.862 58.200 0.109 0.000 1.027 62 S CB 2.020 65.342 63.200 0.204 0.000 1.064 62 S HN 1.362 nan 8.310 nan 0.000 0.525 63 A N 1.283 123.881 122.820 -0.370 0.000 2.386 63 A HA 0.859 5.179 4.320 -0.000 0.000 0.311 63 A C -1.720 175.537 177.584 -0.545 0.000 1.068 63 A CA -0.567 51.323 52.037 -0.244 0.000 0.743 63 A CB 0.686 19.459 19.000 -0.378 0.000 1.258 63 A HN 0.705 nan 8.150 nan 0.000 0.429 64 Y N 0.237 120.538 120.300 0.001 0.000 2.677 64 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 64 Y C 1.167 177.075 175.900 0.013 0.000 1.154 64 Y CA -0.156 57.940 58.100 -0.008 0.000 1.070 64 Y CB 0.905 39.344 38.460 -0.035 0.000 1.294 64 Y HN 1.568 nan 8.280 nan 0.000 0.475 65 G N 0.729 109.636 108.800 0.178 0.000 2.602 65 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.306 65 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.306 65 G C 1.277 176.253 174.900 0.127 0.000 1.301 65 G CA 0.564 45.740 45.100 0.127 0.000 0.974 65 G HN 1.518 nan 8.290 nan 0.000 0.547 66 G N -1.204 107.686 108.800 0.152 0.000 2.501 66 G HA2 0.097 4.057 3.960 -0.000 0.000 0.220 66 G HA3 0.097 4.057 3.960 -0.000 0.000 0.220 66 G C 1.712 176.830 174.900 0.364 0.000 1.114 66 G CA 2.021 47.250 45.100 0.215 0.000 0.757 66 G HN 1.043 nan 8.290 nan 0.000 0.559 67 V N 0.250 120.332 119.914 0.279 0.000 2.407 67 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 67 V C 2.557 178.787 176.094 0.226 0.000 1.041 67 V CA 1.262 63.738 62.300 0.294 0.000 1.040 67 V CB -0.187 31.711 31.823 0.125 0.000 0.671 67 V HN 0.369 nan 8.190 nan 0.000 0.455 68 L N 1.103 122.386 121.223 0.100 0.000 2.083 68 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 68 L C 2.371 179.250 176.870 0.015 0.000 1.083 68 L CA 2.677 57.510 54.840 -0.011 0.000 0.752 68 L CB -0.496 41.515 42.059 -0.080 0.000 0.899 68 L HN 0.511 nan 8.230 nan 0.000 0.433 69 S N -2.897 112.836 115.700 0.055 0.000 2.514 69 S HA 0.125 4.595 4.470 -0.000 0.000 0.223 69 S C 1.457 176.058 174.600 0.002 0.000 1.046 69 S CA -0.024 58.190 58.200 0.023 0.000 0.914 69 S CB -0.365 62.844 63.200 0.015 0.000 0.807 69 S HN 0.468 nan 8.310 nan 0.000 0.497 70 N N 0.384 119.096 118.700 0.020 0.000 2.280 70 N HA 0.357 5.097 4.740 -0.000 0.000 0.192 70 N C -1.160 174.028 175.510 -0.538 0.000 1.109 70 N CA 0.315 53.220 53.050 -0.241 0.000 0.855 70 N CB 0.425 38.710 38.487 -0.337 0.000 0.974 70 N HN 0.361 nan 8.380 nan 0.000 0.482 71 F N -0.048 119.914 119.950 0.019 0.000 2.629 71 F HA 0.372 4.899 4.527 -0.000 0.000 0.316 71 F C 0.332 176.147 175.800 0.025 0.000 1.081 71 F CA -1.165 56.853 58.000 0.031 0.000 0.954 71 F CB 1.376 40.408 39.000 0.054 0.000 1.337 71 F HN -0.271 nan 8.300 nan 0.000 0.474 72 S N -0.022 115.825 115.700 0.245 0.000 2.607 72 S HA 1.018 5.488 4.470 -0.000 0.000 0.303 72 S C -0.444 174.271 174.600 0.191 0.000 1.086 72 S CA -0.293 57.997 58.200 0.149 0.000 0.995 72 S CB 1.999 65.254 63.200 0.091 0.000 1.084 72 S HN 1.448 nan 8.310 nan 0.000 0.507 73 G N 0.326 109.222 108.800 0.161 0.000 2.324 73 G HA2 0.534 4.494 3.960 -0.000 0.000 0.293 73 G HA3 0.534 4.494 3.960 -0.000 0.000 0.293 73 G C -0.874 174.160 174.900 0.223 0.000 1.297 73 G CA -0.084 45.135 45.100 0.198 0.000 0.853 73 G HN 1.568 nan 8.290 nan 0.000 0.535 74 T N -3.293 111.407 114.554 0.243 0.000 2.812 74 T HA 0.764 5.114 4.350 -0.000 0.000 0.294 74 T C -1.358 173.469 174.700 0.212 0.000 1.159 74 T CA -0.421 61.823 62.100 0.240 0.000 1.008 74 T CB 1.736 70.671 68.868 0.112 0.000 1.289 74 T HN 1.858 nan 8.240 nan 0.000 0.514 75 V N 1.341 121.359 119.914 0.174 0.000 2.409 75 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 75 V C -0.106 176.069 176.094 0.136 0.000 1.020 75 V CA -0.872 61.468 62.300 0.066 0.000 0.848 75 V CB 1.054 32.834 31.823 -0.072 0.000 0.990 75 V HN 1.053 nan 8.190 nan 0.000 0.430 76 K N 6.345 126.808 120.400 0.105 0.000 2.297 76 K HA 0.250 4.570 4.320 -0.000 0.000 0.286 76 K C -1.820 174.863 176.600 0.139 0.000 1.053 76 K CA -0.336 55.976 56.287 0.041 0.000 0.940 76 K CB 0.735 33.173 32.500 -0.104 0.000 1.019 76 K HN 0.769 nan 8.250 nan 0.000 0.475 77 Y N 3.498 123.844 120.300 0.076 0.000 2.333 77 Y HA 0.131 4.681 4.550 -0.000 0.000 0.324 77 Y C -0.446 175.496 175.900 0.070 0.000 1.033 77 Y CA -0.218 57.895 58.100 0.021 0.000 1.224 77 Y CB 1.194 39.647 38.460 -0.012 0.000 1.120 77 Y HN 0.900 nan 8.280 nan 0.000 0.457 78 S N 4.307 119.761 115.700 -0.409 0.000 3.608 78 S HA -0.101 4.369 4.470 -0.000 0.000 0.382 78 S C 0.895 175.443 174.600 -0.086 0.000 0.945 78 S CA 1.805 59.827 58.200 -0.297 0.000 1.256 78 S CB -1.464 61.496 63.200 -0.400 0.000 0.913 78 S HN 2.312 nan 8.310 nan 0.000 0.518 79 G N 0.882 109.639 108.800 -0.072 0.000 4.315 79 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 79 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 79 G C 0.397 175.258 174.900 -0.066 0.000 1.649 79 G CA 0.210 45.276 45.100 -0.057 0.000 1.108 79 G HN 1.699 nan 8.290 nan 0.000 0.667 80 S N 1.171 116.844 115.700 -0.045 0.000 2.560 80 S HA 0.476 4.946 4.470 -0.000 0.000 0.276 80 S C 0.472 174.883 174.600 -0.316 0.000 1.350 80 S CA 0.787 58.864 58.200 -0.205 0.000 1.024 80 S CB 0.931 63.988 63.200 -0.238 0.000 0.864 80 S HN 0.997 nan 8.310 nan 0.000 0.536 81 S N 0.865 116.231 115.700 -0.557 0.000 2.568 81 S HA 0.742 5.212 4.470 -0.000 0.000 0.302 81 S C -1.379 172.780 174.600 -0.734 0.000 1.082 81 S CA -0.587 57.361 58.200 -0.420 0.000 1.009 81 S CB 0.767 63.801 63.200 -0.276 0.000 1.069 81 S HN 0.573 nan 8.310 nan 0.000 0.500 82 Y N -0.316 119.990 120.300 0.009 0.000 2.581 82 Y HA 0.458 5.008 4.550 -0.000 0.000 0.345 82 Y C -2.770 173.167 175.900 0.062 0.000 1.036 82 Y CA -2.601 55.515 58.100 0.027 0.000 1.042 82 Y CB 0.579 39.053 38.460 0.024 0.000 1.289 82 Y HN 0.395 nan 8.280 nan 0.000 0.471 83 P HA 0.008 nan 4.420 nan 0.000 0.265 83 P C -1.091 176.345 177.300 0.226 0.000 1.193 83 P CA 0.544 63.736 63.100 0.154 0.000 0.765 83 P CB 0.256 32.012 31.700 0.093 0.000 0.823 84 F N 5.227 125.209 119.950 0.053 0.000 2.539 84 F HA 0.515 5.042 4.527 -0.000 0.000 0.318 84 F C -2.562 173.254 175.800 0.027 0.000 1.135 84 F CA -3.123 54.901 58.000 0.040 0.000 0.915 84 F CB 1.209 40.237 39.000 0.047 0.000 1.176 84 F HN 0.221 nan 8.300 nan 0.000 0.440 85 P HA 0.065 nan 4.420 nan 0.000 0.266 85 P C -0.523 176.714 177.300 -0.105 0.000 1.193 85 P CA 0.140 62.787 63.100 -0.754 0.000 0.770 85 P CB 0.373 31.744 31.700 -0.548 0.000 0.836 86 T N -1.563 113.061 114.554 0.117 0.000 2.900 86 T HA 0.179 4.529 4.350 -0.000 0.000 0.307 86 T C 1.033 175.754 174.700 0.034 0.000 1.065 86 T CA 0.359 62.530 62.100 0.117 0.000 1.105 86 T CB 0.180 69.115 68.868 0.113 0.000 0.979 86 T HN 0.545 nan 8.240 nan 0.000 0.544 87 T N -2.160 112.414 114.554 0.033 0.000 3.040 87 T HA 0.426 4.776 4.350 -0.000 0.000 0.266 87 T C 0.454 175.158 174.700 0.007 0.000 1.005 87 T CA 0.154 62.263 62.100 0.014 0.000 0.906 87 T CB -0.322 68.558 68.868 0.020 0.000 1.082 87 T HN 1.284 nan 8.240 nan 0.000 0.531 88 S N -0.229 115.468 115.700 -0.005 0.000 2.633 88 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 88 S C -1.200 173.354 174.600 -0.076 0.000 1.112 88 S CA -1.140 57.044 58.200 -0.026 0.000 0.828 88 S CB 1.215 64.406 63.200 -0.015 0.000 1.086 88 S HN 0.418 nan 8.310 nan 0.000 0.461 89 E N 0.787 120.939 120.200 -0.079 0.000 2.414 89 E HA 0.292 4.642 4.350 -0.000 0.000 0.263 89 E C 0.078 176.552 176.600 -0.210 0.000 1.000 89 E CA -0.033 56.293 56.400 -0.123 0.000 0.914 89 E CB 0.661 30.316 29.700 -0.075 0.000 0.948 89 E HN 0.615 nan 8.360 nan 0.000 0.444 90 T N 4.062 118.410 114.554 -0.344 0.000 2.828 90 T HA 0.290 4.640 4.350 -0.000 0.000 0.290 90 T C -2.257 172.294 174.700 -0.249 0.000 1.019 90 T CA -1.652 60.141 62.100 -0.511 0.000 1.031 90 T CB 0.784 69.143 68.868 -0.848 0.000 1.001 90 T HN 0.401 nan 8.240 nan 0.000 0.531 91 P HA 0.205 nan 4.420 nan 0.000 0.271 91 P C -0.902 176.454 177.300 0.093 0.000 1.233 91 P CA -0.222 62.887 63.100 0.015 0.000 0.789 91 P CB 0.323 32.081 31.700 0.096 0.000 0.951 92 R N -0.077 120.462 120.500 0.066 0.000 2.428 92 R HA 0.631 4.971 4.340 -0.000 0.000 0.294 92 R C -1.239 175.152 176.300 0.151 0.000 1.000 92 R CA -0.860 55.306 56.100 0.110 0.000 0.960 92 R CB 0.474 30.767 30.300 -0.013 0.000 1.076 92 R HN 0.103 nan 8.270 nan 0.000 0.475 93 V N 3.329 123.409 119.914 0.276 0.000 2.513 93 V HA 0.288 4.408 4.120 -0.000 0.000 0.299 93 V C 0.300 176.633 176.094 0.397 0.000 1.035 93 V CA -0.958 61.506 62.300 0.274 0.000 0.889 93 V CB 1.732 33.734 31.823 0.298 0.000 0.988 93 V HN 0.719 nan 8.190 nan 0.000 0.440 94 V N 2.310 122.407 119.914 0.304 0.000 2.607 94 V HA 0.574 4.694 4.120 -0.000 0.000 0.289 94 V C -1.167 175.107 176.094 0.301 0.000 1.053 94 V CA -0.292 62.240 62.300 0.387 0.000 0.996 94 V CB 0.903 32.892 31.823 0.276 0.000 0.995 94 V HN 0.669 nan 8.190 nan 0.000 0.476 95 Y N 4.068 124.482 120.300 0.191 0.000 2.332 95 Y HA 0.483 5.033 4.550 -0.000 0.000 0.326 95 Y C 0.430 176.404 175.900 0.123 0.000 0.978 95 Y CA -1.031 57.175 58.100 0.176 0.000 1.205 95 Y CB 1.629 40.256 38.460 0.278 0.000 1.131 95 Y HN 0.902 nan 8.280 nan 0.000 0.462 96 N N 2.044 120.815 118.700 0.118 0.000 2.727 96 N HA 0.525 5.265 4.740 -0.000 0.000 0.252 96 N C -1.191 174.359 175.510 0.066 0.000 1.283 96 N CA -0.468 52.638 53.050 0.092 0.000 0.782 96 N CB 1.634 40.163 38.487 0.071 0.000 1.199 96 N HN 0.345 nan 8.380 nan 0.000 0.520 97 S N 0.738 116.491 115.700 0.089 0.000 2.756 97 S HA 0.107 4.577 4.470 -0.000 0.000 0.295 97 S C -0.193 174.483 174.600 0.126 0.000 0.945 97 S CA -0.721 57.528 58.200 0.082 0.000 0.838 97 S CB 0.949 64.182 63.200 0.054 0.000 1.042 97 S HN 0.554 nan 8.310 nan 0.000 0.467 98 R N 1.284 121.861 120.500 0.129 0.000 2.323 98 R HA 0.085 4.425 4.340 -0.000 0.000 0.198 98 R C 0.112 176.500 176.300 0.147 0.000 0.988 98 R CA 0.540 56.770 56.100 0.217 0.000 1.041 98 R CB -0.227 30.173 30.300 0.166 0.000 0.926 98 R HN 0.541 nan 8.270 nan 0.000 0.476 99 T N 2.058 116.668 114.554 0.093 0.000 2.737 99 T HA 0.030 4.380 4.350 -0.000 0.000 0.296 99 T C -0.199 174.544 174.700 0.072 0.000 0.922 99 T CA -0.228 61.892 62.100 0.033 0.000 1.079 99 T CB 0.711 69.590 68.868 0.018 0.000 0.892 99 T HN 0.066 nan 8.240 nan 0.000 0.514 100 D N 3.955 124.358 120.400 0.004 0.000 2.433 100 D HA -0.030 4.610 4.640 -0.000 0.000 0.274 100 D C 0.401 176.795 176.300 0.157 0.000 1.344 100 D CA 0.765 54.807 54.000 0.071 0.000 0.989 100 D CB 0.545 41.305 40.800 -0.067 0.000 1.116 100 D HN 0.429 nan 8.370 nan 0.000 0.533 101 K N 3.935 124.488 120.400 0.256 0.000 2.138 101 K HA 0.353 4.673 4.320 -0.000 0.000 0.263 101 K C -2.635 174.233 176.600 0.445 0.000 0.965 101 K CA -1.851 54.588 56.287 0.254 0.000 0.868 101 K CB 1.913 34.440 32.500 0.045 0.000 1.083 101 K HN 0.086 nan 8.250 nan 0.000 0.443 102 P HA 0.105 nan 4.420 nan 0.000 0.286 102 P C -0.960 176.577 177.300 0.394 0.000 1.261 102 P CA -0.527 62.752 63.100 0.299 0.000 0.821 102 P CB 0.399 32.157 31.700 0.097 0.000 1.013 103 W N 4.106 125.458 121.300 0.087 0.000 2.316 103 W HA 0.364 5.024 4.660 -0.000 0.000 0.311 103 W C -2.615 173.886 176.519 -0.030 0.000 1.217 103 W CA -3.655 53.782 57.345 0.153 0.000 1.199 103 W CB -0.908 28.643 29.460 0.151 0.000 1.202 103 W HN 0.278 nan 8.180 nan 0.000 0.528 104 P HA 0.050 nan 4.420 nan 0.000 0.262 104 P C -0.550 176.463 177.300 -0.479 0.000 1.455 104 P CA 0.282 63.173 63.100 -0.348 0.000 1.217 104 P CB 0.266 31.732 31.700 -0.390 0.000 1.625 105 V N 3.569 123.176 119.914 -0.511 0.000 2.385 105 V HA 0.526 4.646 4.120 -0.000 0.000 0.277 105 V C 0.163 176.072 176.094 -0.309 0.000 1.012 105 V CA -0.688 61.307 62.300 -0.509 0.000 0.832 105 V CB 1.520 32.723 31.823 -1.033 0.000 1.028 105 V HN 0.551 nan 8.190 nan 0.000 0.436 106 A N 5.354 128.092 122.820 -0.136 0.000 2.318 106 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 106 A C -1.115 176.469 177.584 -0.000 0.000 1.159 106 A CA -0.534 51.467 52.037 -0.060 0.000 0.799 106 A CB 1.180 20.274 19.000 0.157 0.000 1.194 106 A HN 0.616 nan 8.150 nan 0.000 0.479 107 L N 2.624 123.719 121.223 -0.214 0.000 2.276 107 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 107 L C -1.229 175.492 176.870 -0.249 0.000 1.061 107 L CA 0.208 54.914 54.840 -0.224 0.000 0.807 107 L CB 0.385 42.229 42.059 -0.358 0.000 1.177 107 L HN 0.592 nan 8.230 nan 0.000 0.429 108 Y N 5.240 125.481 120.300 -0.099 0.000 2.464 108 Y HA 0.532 5.082 4.550 -0.000 0.000 0.326 108 Y C -0.463 175.442 175.900 0.008 0.000 0.969 108 Y CA -0.640 57.434 58.100 -0.044 0.000 1.270 108 Y CB 0.794 39.239 38.460 -0.025 0.000 1.103 108 Y HN 0.309 nan 8.280 nan 0.000 0.491 109 L N 3.283 124.535 121.223 0.048 0.000 2.322 109 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 109 L C -0.120 176.871 176.870 0.202 0.000 1.014 109 L CA -0.680 54.210 54.840 0.084 0.000 0.815 109 L CB 1.955 43.905 42.059 -0.182 0.000 1.247 109 L HN 0.411 nan 8.230 nan 0.000 0.421 110 T N 2.431 117.184 114.554 0.333 0.000 2.855 110 T HA 0.459 4.809 4.350 -0.000 0.000 0.281 110 T C -2.620 172.316 174.700 0.393 0.000 1.007 110 T CA -1.529 60.766 62.100 0.324 0.000 1.009 110 T CB 2.044 71.016 68.868 0.173 0.000 0.983 110 T HN 0.272 nan 8.240 nan 0.000 0.455 111 P HA 0.291 nan 4.420 nan 0.000 0.280 111 P C -0.458 176.749 177.300 -0.154 0.000 1.244 111 P CA -0.661 62.284 63.100 -0.259 0.000 0.784 111 P CB 0.512 32.068 31.700 -0.239 0.000 0.913 112 V N 0.360 120.145 119.914 -0.215 0.000 2.686 112 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 112 V C 1.752 177.780 176.094 -0.110 0.000 1.057 112 V CA -0.037 62.194 62.300 -0.113 0.000 1.012 112 V CB 0.912 32.679 31.823 -0.093 0.000 1.006 112 V HN 0.597 nan 8.190 nan 0.000 0.477 113 S N 2.309 117.969 115.700 -0.068 0.000 2.413 113 S HA -0.271 4.199 4.470 -0.000 0.000 0.237 113 S C 2.106 176.670 174.600 -0.061 0.000 1.044 113 S CA 2.486 60.650 58.200 -0.059 0.000 1.024 113 S CB -0.484 62.692 63.200 -0.040 0.000 0.829 113 S HN 1.238 nan 8.310 nan 0.000 0.475 114 S N 0.690 116.354 115.700 -0.061 0.000 2.400 114 S HA 0.088 4.558 4.470 -0.000 0.000 0.232 114 S C 0.997 175.555 174.600 -0.070 0.000 1.025 114 S CA 0.927 59.097 58.200 -0.051 0.000 0.993 114 S CB -0.900 62.272 63.200 -0.048 0.000 0.808 114 S HN 0.806 nan 8.310 nan 0.000 0.478 115 A N -0.389 122.359 122.820 -0.121 0.000 2.407 115 A HA 0.522 4.842 4.320 -0.000 0.000 0.257 115 A C 1.314 178.850 177.584 -0.080 0.000 1.131 115 A CA 0.381 52.335 52.037 -0.137 0.000 0.803 115 A CB -0.498 18.353 19.000 -0.249 0.000 1.083 115 A HN 0.714 nan 8.150 nan 0.000 0.512 116 G N -2.545 106.219 108.800 -0.061 0.000 3.198 116 G HA2 0.451 4.411 3.960 -0.000 0.000 0.212 116 G HA3 0.451 4.411 3.960 -0.000 0.000 0.212 116 G C 0.600 175.492 174.900 -0.014 0.000 1.467 116 G CA 1.103 46.186 45.100 -0.029 0.000 0.740 116 G HN 1.481 nan 8.290 nan 0.000 0.930 117 G N 0.029 108.828 108.800 -0.003 0.000 2.581 117 G HA2 0.387 4.347 3.960 -0.000 0.000 0.194 117 G HA3 0.387 4.347 3.960 -0.000 0.000 0.194 117 G C -0.513 174.403 174.900 0.027 0.000 1.814 117 G CA 0.507 45.615 45.100 0.014 0.000 0.745 117 G HN 0.511 nan 8.290 nan 0.000 0.802 118 V N 3.055 122.991 119.914 0.036 0.000 2.359 118 V HA 0.394 4.514 4.120 -0.000 0.000 0.248 118 V C 1.550 177.683 176.094 0.064 0.000 1.091 118 V CA 0.525 62.858 62.300 0.054 0.000 1.103 118 V CB -0.012 31.843 31.823 0.052 0.000 1.176 118 V HN 0.686 nan 8.190 nan 0.000 0.488 119 A N 5.974 128.849 122.820 0.091 0.000 1.874 119 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 119 A C 0.898 178.596 177.584 0.190 0.000 1.189 119 A CA 0.952 53.066 52.037 0.129 0.000 0.615 119 A CB 0.053 19.169 19.000 0.193 0.000 0.830 119 A HN 0.614 nan 8.150 nan 0.000 0.443 120 I N -0.507 120.173 120.570 0.183 0.000 2.569 120 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 120 I C -0.304 175.877 176.117 0.106 0.000 1.028 120 I CA -0.997 60.390 61.300 0.145 0.000 1.082 120 I CB 2.154 40.231 38.000 0.127 0.000 1.264 120 I HN -0.031 nan 8.210 nan 0.000 0.429 121 K N 2.817 123.274 120.400 0.096 0.000 2.332 121 K HA 0.433 4.753 4.320 -0.000 0.000 0.246 121 K C 0.509 177.163 176.600 0.089 0.000 1.066 121 K CA -0.067 56.272 56.287 0.087 0.000 0.898 121 K CB 0.388 32.940 32.500 0.087 0.000 1.192 121 K HN 0.688 nan 8.250 nan 0.000 0.509 122 A N -0.249 122.623 122.820 0.088 0.000 2.500 122 A HA 0.391 4.711 4.320 -0.000 0.000 0.267 122 A C 0.567 178.221 177.584 0.116 0.000 1.290 122 A CA 0.531 52.623 52.037 0.091 0.000 0.928 122 A CB -0.310 18.733 19.000 0.072 0.000 1.066 122 A HN 0.570 nan 8.150 nan 0.000 0.516 123 G N -0.009 108.875 108.800 0.141 0.000 5.473 123 G HA2 0.366 4.326 3.960 -0.000 0.000 0.206 123 G HA3 0.366 4.326 3.960 -0.000 0.000 0.206 123 G C -0.047 175.005 174.900 0.252 0.000 0.904 123 G CA 0.518 45.734 45.100 0.193 0.000 0.697 123 G HN 0.706 nan 8.290 nan 0.000 0.279 124 S N -0.501 115.331 115.700 0.221 0.000 2.766 124 S HA 0.846 5.316 4.470 -0.000 0.000 0.307 124 S C -0.556 174.037 174.600 -0.011 0.000 1.121 124 S CA -0.936 57.360 58.200 0.160 0.000 0.980 124 S CB 2.175 65.428 63.200 0.088 0.000 1.159 124 S HN 0.666 nan 8.310 nan 0.000 0.546 125 L N 0.954 122.005 121.223 -0.286 0.000 2.292 125 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 125 L C 0.283 176.996 176.870 -0.261 0.000 1.065 125 L CA -0.287 54.129 54.840 -0.707 0.000 0.806 125 L CB 0.036 41.616 42.059 -0.797 0.000 1.175 125 L HN 0.877 nan 8.230 nan 0.000 0.431 126 I N 3.366 123.806 120.570 -0.217 0.000 2.522 126 I HA 0.280 4.450 4.170 -0.000 0.000 0.240 126 I C 0.899 177.120 176.117 0.175 0.000 1.078 126 I CA 0.755 62.054 61.300 -0.001 0.000 1.422 126 I CB -0.053 37.933 38.000 -0.023 0.000 1.188 126 I HN 0.747 nan 8.210 nan 0.000 0.442 127 A N -0.172 122.727 122.820 0.131 0.000 2.525 127 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 127 A C -1.293 176.408 177.584 0.195 0.000 1.268 127 A CA -0.303 51.944 52.037 0.351 0.000 0.712 127 A CB 1.880 21.105 19.000 0.375 0.000 1.320 127 A HN -0.121 nan 8.150 nan 0.000 0.456 128 V N 1.314 121.431 119.914 0.339 0.000 2.658 128 V HA 0.241 4.361 4.120 -0.000 0.000 0.259 128 V C -1.002 175.269 176.094 0.295 0.000 0.933 128 V CA 0.008 62.455 62.300 0.245 0.000 0.871 128 V CB 0.584 32.545 31.823 0.229 0.000 1.062 128 V HN 0.624 nan 8.190 nan 0.000 0.479 129 L N 4.442 125.843 121.223 0.296 0.000 2.361 129 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 129 L C -0.183 176.967 176.870 0.467 0.000 1.113 129 L CA 0.064 55.100 54.840 0.326 0.000 0.849 129 L CB 0.853 43.067 42.059 0.259 0.000 1.155 129 L HN 0.393 nan 8.230 nan 0.000 0.452 130 I N 4.880 125.682 120.570 0.386 0.000 2.321 130 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 130 I C -0.150 176.225 176.117 0.429 0.000 0.998 130 I CA -0.428 61.092 61.300 0.368 0.000 1.227 130 I CB 1.855 39.986 38.000 0.217 0.000 1.368 130 I HN 0.497 nan 8.210 nan 0.000 0.466 131 L N 7.205 128.687 121.223 0.432 0.000 2.276 131 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 131 L C -0.065 176.912 176.870 0.178 0.000 1.061 131 L CA -0.516 54.462 54.840 0.231 0.000 0.807 131 L CB 0.707 42.665 42.059 -0.169 0.000 1.177 131 L HN 0.590 nan 8.230 nan 0.000 0.429 132 R N 4.555 125.127 120.500 0.121 0.000 2.338 132 R HA 0.352 4.692 4.340 -0.000 0.000 0.317 132 R C -1.036 175.237 176.300 -0.045 0.000 0.968 132 R CA -0.353 55.789 56.100 0.070 0.000 0.849 132 R CB 1.080 31.410 30.300 0.050 0.000 1.128 132 R HN 0.654 nan 8.270 nan 0.000 0.448 133 Q N 3.360 123.128 119.800 -0.054 0.000 2.340 133 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 133 Q C -1.265 174.642 176.000 -0.155 0.000 1.031 133 Q CA -0.450 55.188 55.803 -0.274 0.000 0.804 133 Q CB 2.014 30.401 28.738 -0.585 0.000 1.286 133 Q HN 0.959 nan 8.270 nan 0.000 0.448 134 T N 0.546 114.995 114.554 -0.175 0.000 2.618 134 T HA 0.772 5.121 4.350 -0.000 0.000 0.286 134 T C -0.838 173.760 174.700 -0.171 0.000 1.027 134 T CA -0.633 61.397 62.100 -0.117 0.000 1.063 134 T CB 1.449 70.307 68.868 -0.017 0.000 1.440 134 T HN 0.794 nan 8.240 nan 0.000 0.505 135 N N -1.275 117.320 118.700 -0.175 0.000 3.348 135 N HA 0.190 4.930 4.740 -0.000 0.000 0.233 135 N C -1.192 174.173 175.510 -0.243 0.000 1.440 135 N CA -0.710 52.114 53.050 -0.375 0.000 0.887 135 N CB 0.096 38.472 38.487 -0.186 0.000 1.410 135 N HN 0.880 nan 8.380 nan 0.000 0.502 136 N N -1.535 116.990 118.700 -0.291 0.000 2.389 136 N HA 0.076 4.816 4.740 -0.000 0.000 0.237 136 N C -0.561 175.018 175.510 0.114 0.000 1.148 136 N CA -0.357 52.681 53.050 -0.021 0.000 0.854 136 N CB 0.036 38.545 38.487 0.036 0.000 1.115 136 N HN 0.472 nan 8.380 nan 0.000 0.492 137 Y N 1.312 121.581 120.300 -0.051 0.000 2.678 137 Y HA 0.246 4.796 4.550 -0.000 0.000 0.274 137 Y C 0.173 176.073 175.900 0.000 0.000 1.114 137 Y CA 0.252 58.346 58.100 -0.010 0.000 1.274 137 Y CB 0.439 38.906 38.460 0.012 0.000 1.438 137 Y HN 0.222 nan 8.280 nan 0.000 0.493 138 N N -1.556 117.129 118.700 -0.024 0.000 3.387 138 N HA 0.089 4.829 4.740 -0.000 0.000 0.322 138 N C 0.015 175.488 175.510 -0.063 0.000 1.588 138 N CA 0.253 53.235 53.050 -0.114 0.000 0.778 138 N CB 0.534 38.945 38.487 -0.127 0.000 1.883 138 N HN -0.015 nan 8.380 nan 0.000 0.628 139 S N -1.353 114.302 115.700 -0.075 0.000 2.803 139 S HA 0.022 4.492 4.470 -0.000 0.000 0.226 139 S C -0.274 174.233 174.600 -0.156 0.000 0.962 139 S CA -0.097 58.048 58.200 -0.091 0.000 0.968 139 S CB -0.901 62.252 63.200 -0.078 0.000 0.786 139 S HN 0.410 nan 8.310 nan 0.000 0.527 140 D N 3.064 123.371 120.400 -0.155 0.000 2.401 140 D HA 0.272 4.912 4.640 -0.000 0.000 0.254 140 D C -0.624 175.393 176.300 -0.471 0.000 1.192 140 D CA 0.664 54.459 54.000 -0.343 0.000 0.885 140 D CB 0.544 41.304 40.800 -0.066 0.000 1.147 140 D HN 0.297 nan 8.370 nan 0.000 0.478 141 D N 3.859 123.757 120.400 -0.837 0.000 2.375 141 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 141 D C -1.232 174.679 176.300 -0.647 0.000 1.361 141 D CA -0.384 53.298 54.000 -0.529 0.000 0.995 141 D CB 0.082 40.712 40.800 -0.283 0.000 1.312 141 D HN 0.140 nan 8.370 nan 0.000 0.576 142 F N 0.537 120.514 119.950 0.044 0.000 2.594 142 F HA 0.449 4.976 4.527 -0.000 0.000 0.335 142 F C 0.773 176.639 175.800 0.112 0.000 1.058 142 F CA -0.849 57.190 58.000 0.064 0.000 0.981 142 F CB 1.733 40.790 39.000 0.094 0.000 1.289 142 F HN -0.028 nan 8.300 nan 0.000 0.490 143 Q N 1.690 121.655 119.800 0.275 0.000 2.700 143 Q HA 0.281 4.621 4.340 -0.000 0.000 0.249 143 Q C -1.486 174.590 176.000 0.127 0.000 1.033 143 Q CA -0.535 55.383 55.803 0.193 0.000 0.804 143 Q CB 0.732 29.530 28.738 0.101 0.000 1.164 143 Q HN 0.420 nan 8.270 nan 0.000 0.500 144 F N 1.607 121.532 119.950 -0.041 0.000 2.506 144 F HA 0.000 4.527 4.527 -0.000 0.000 0.353 144 F C 0.596 176.181 175.800 -0.359 0.000 1.194 144 F CA -0.123 57.749 58.000 -0.213 0.000 1.048 144 F CB -0.169 38.768 39.000 -0.105 0.000 1.160 144 F HN 0.111 nan 8.300 nan 0.000 0.598 145 V N 2.826 122.542 119.914 -0.330 0.000 2.953 145 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 145 V C -0.398 175.348 176.094 -0.579 0.000 1.073 145 V CA -0.764 61.383 62.300 -0.254 0.000 1.064 145 V CB 0.969 32.717 31.823 -0.125 0.000 1.047 145 V HN 0.659 nan 8.190 nan 0.000 0.478 146 W N 0.745 122.102 121.300 0.094 0.000 3.217 146 W HA 0.549 5.209 4.660 -0.000 0.000 0.323 146 W C -0.616 175.943 176.519 0.067 0.000 1.216 146 W CA -0.566 56.833 57.345 0.090 0.000 1.194 146 W CB 1.348 30.891 29.460 0.139 0.000 1.397 146 W HN 0.305 nan 8.180 nan 0.000 0.537 147 N N 2.728 121.596 118.700 0.279 0.000 2.491 147 N HA 0.363 5.103 4.740 -0.000 0.000 0.274 147 N C -1.234 174.357 175.510 0.134 0.000 1.023 147 N CA -0.483 52.655 53.050 0.148 0.000 0.902 147 N CB 1.772 40.377 38.487 0.197 0.000 1.267 147 N HN 0.214 nan 8.380 nan 0.000 0.503 148 I N 2.837 123.409 120.570 0.003 0.000 2.371 148 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 148 I C -0.256 175.766 176.117 -0.160 0.000 1.028 148 I CA -0.198 61.090 61.300 -0.020 0.000 1.345 148 I CB -0.345 37.639 38.000 -0.025 0.000 1.407 148 I HN 0.319 nan 8.210 nan 0.000 0.501 149 Y N 3.396 123.597 120.300 -0.164 0.000 2.536 149 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 149 Y C 0.219 176.108 175.900 -0.019 0.000 1.000 149 Y CA -1.123 56.915 58.100 -0.103 0.000 1.051 149 Y CB 2.024 40.386 38.460 -0.162 0.000 1.259 149 Y HN 0.600 nan 8.280 nan 0.000 0.468 150 A N 1.961 124.887 122.820 0.177 0.000 2.273 150 A HA 0.395 4.715 4.320 -0.000 0.000 0.315 150 A C 0.065 177.746 177.584 0.163 0.000 1.256 150 A CA -0.731 51.385 52.037 0.132 0.000 0.851 150 A CB 0.194 19.237 19.000 0.072 0.000 1.172 150 A HN 0.875 nan 8.150 nan 0.000 0.508 151 N N 1.850 120.648 118.700 0.164 0.000 2.521 151 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 151 N C -0.207 175.360 175.510 0.095 0.000 1.146 151 N CA 0.496 53.630 53.050 0.140 0.000 0.893 151 N CB 0.135 38.698 38.487 0.126 0.000 0.975 151 N HN 0.860 nan 8.380 nan 0.000 0.451 152 N N 0.126 118.876 118.700 0.084 0.000 2.229 152 N HA 0.145 4.885 4.740 -0.000 0.000 0.298 152 N C -1.446 174.104 175.510 0.067 0.000 1.114 152 N CA -0.492 52.598 53.050 0.066 0.000 0.776 152 N CB 1.553 40.072 38.487 0.053 0.000 1.501 152 N HN -0.242 nan 8.380 nan 0.000 0.474 153 D N 1.090 121.528 120.400 0.063 0.000 2.343 153 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 153 D C 0.429 176.771 176.300 0.069 0.000 1.187 153 D CA -0.039 54.001 54.000 0.068 0.000 0.875 153 D CB 1.629 42.465 40.800 0.061 0.000 1.136 153 D HN 0.225 nan 8.370 nan 0.000 0.469 154 V N 2.431 122.397 119.914 0.086 0.000 2.904 154 V HA 0.379 4.499 4.120 -0.000 0.000 0.305 154 V C 0.677 176.834 176.094 0.105 0.000 1.067 154 V CA -0.526 61.833 62.300 0.098 0.000 1.044 154 V CB 1.883 33.785 31.823 0.133 0.000 1.050 154 V HN 0.277 nan 8.190 nan 0.000 0.475 155 V N 2.102 122.075 119.914 0.098 0.000 3.049 155 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 155 V C -0.614 175.522 176.094 0.069 0.000 1.148 155 V CA -0.509 61.835 62.300 0.074 0.000 0.990 155 V CB 2.424 34.277 31.823 0.050 0.000 1.039 155 V HN 0.520 nan 8.190 nan 0.000 0.430 156 V N 3.129 123.065 119.914 0.036 0.000 2.502 156 V HA 0.282 4.402 4.120 -0.000 0.000 0.261 156 V C -2.538 173.552 176.094 -0.007 0.000 0.996 156 V CA -1.589 60.717 62.300 0.010 0.000 1.095 156 V CB 0.764 32.562 31.823 -0.041 0.000 1.325 156 V HN 0.744 nan 8.190 nan 0.000 0.574 157 P HA -0.168 nan 4.420 nan 0.000 0.267 157 P C 0.567 177.856 177.300 -0.019 0.000 1.145 157 P CA 1.129 64.226 63.100 -0.006 0.000 0.753 157 P CB 0.304 32.000 31.700 -0.008 0.000 0.748 158 T N 2.125 116.671 114.554 -0.013 0.000 2.913 158 T HA 0.539 4.889 4.350 -0.000 0.000 0.297 158 T C 0.450 175.123 174.700 -0.045 0.000 1.029 158 T CA 0.365 62.455 62.100 -0.016 0.000 1.104 158 T CB -0.036 68.840 68.868 0.013 0.000 0.964 158 T HN 0.479 nan 8.240 nan 0.000 0.532 159 G N 1.552 110.314 108.800 -0.064 0.000 2.866 159 G HA2 0.623 4.583 3.960 -0.000 0.000 0.289 159 G HA3 0.623 4.583 3.960 -0.000 0.000 0.289 159 G C 0.191 174.993 174.900 -0.163 0.000 1.396 159 G CA -0.386 44.634 45.100 -0.134 0.000 0.848 159 G HN 0.997 nan 8.290 nan 0.000 0.515 160 G N -0.975 107.658 108.800 -0.277 0.000 2.134 160 G HA2 0.229 4.189 3.960 -0.000 0.000 0.246 160 G HA3 0.229 4.189 3.960 -0.000 0.000 0.246 160 G C 0.582 175.452 174.900 -0.050 0.000 1.024 160 G CA 0.483 45.441 45.100 -0.237 0.000 0.895 160 G HN 0.688 nan 8.290 nan 0.000 0.420 161 c N 1.985 120.660 118.600 0.126 0.000 2.580 161 c HA 0.205 4.775 4.570 -0.000 0.000 0.371 161 c C 1.005 175.020 174.090 -0.126 0.000 1.308 161 c CA -0.458 55.880 56.329 0.014 0.000 2.428 161 c CB 0.995 43.560 42.510 0.093 0.000 2.529 161 c HN 0.845 nan 8.230 nan 0.000 0.657 162 D N 0.701 120.946 120.400 -0.259 0.000 2.349 162 D HA 0.186 4.826 4.640 -0.000 0.000 0.266 162 D C -0.271 175.898 176.300 -0.219 0.000 1.293 162 D CA 0.124 53.933 54.000 -0.318 0.000 0.926 162 D CB 0.426 40.837 40.800 -0.648 0.000 1.090 162 D HN 0.282 nan 8.370 nan 0.000 0.502 163 V N 4.328 124.113 119.914 -0.215 0.000 2.276 163 V HA 0.126 4.246 4.120 -0.000 0.000 0.249 163 V C 0.306 176.324 176.094 -0.127 0.000 1.160 163 V CA -0.443 61.716 62.300 -0.234 0.000 1.042 163 V CB 0.229 31.841 31.823 -0.352 0.000 1.224 163 V HN 0.501 nan 8.190 nan 0.000 0.496 164 S N 3.878 119.547 115.700 -0.052 0.000 2.499 164 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 164 S C 0.349 174.943 174.600 -0.011 0.000 1.257 164 S CA -0.224 57.973 58.200 -0.005 0.000 1.050 164 S CB 1.191 64.430 63.200 0.066 0.000 0.937 164 S HN 0.988 nan 8.310 nan 0.000 0.490 165 A N 3.955 126.764 122.820 -0.018 0.000 2.604 165 A HA 0.422 4.742 4.320 -0.000 0.000 0.285 165 A C 0.767 178.342 177.584 -0.014 0.000 1.095 165 A CA -0.772 51.255 52.037 -0.016 0.000 0.842 165 A CB 0.587 19.570 19.000 -0.028 0.000 1.385 165 A HN 0.778 nan 8.150 nan 0.000 0.404 166 R N 1.051 121.547 120.500 -0.006 0.000 2.248 166 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 166 R C -0.020 176.274 176.300 -0.010 0.000 1.111 166 R CA 2.543 58.640 56.100 -0.005 0.000 0.894 166 R CB -0.319 29.980 30.300 -0.002 0.000 0.905 166 R HN 0.954 nan 8.270 nan 0.000 0.426 167 D N -3.818 116.576 120.400 -0.011 0.000 2.926 167 D HA -0.059 4.581 4.640 -0.000 0.000 0.272 167 D C -0.898 175.394 176.300 -0.012 0.000 1.172 167 D CA -0.595 53.397 54.000 -0.012 0.000 0.731 167 D CB 0.613 41.407 40.800 -0.009 0.000 1.282 167 D HN 0.011 nan 8.370 nan 0.000 0.430 168 V N 1.042 120.948 119.914 -0.014 0.000 2.725 168 V HA 0.074 4.194 4.120 -0.000 0.000 0.283 168 V C -0.092 175.995 176.094 -0.011 0.000 0.977 168 V CA 1.116 63.407 62.300 -0.016 0.000 1.184 168 V CB -1.115 30.699 31.823 -0.014 0.000 0.863 168 V HN 0.628 nan 8.190 nan 0.000 0.459 169 T N 6.654 121.201 114.554 -0.013 0.000 2.913 169 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 169 T C 0.018 174.715 174.700 -0.005 0.000 1.029 169 T CA -0.308 61.789 62.100 -0.006 0.000 1.104 169 T CB 1.421 70.286 68.868 -0.005 0.000 0.964 169 T HN 0.606 nan 8.240 nan 0.000 0.532 170 V N 2.391 122.309 119.914 0.006 0.000 2.713 170 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 170 V C 0.393 176.502 176.094 0.025 0.000 1.052 170 V CA -0.803 61.505 62.300 0.012 0.000 0.967 170 V CB 1.974 33.808 31.823 0.019 0.000 1.019 170 V HN 0.960 nan 8.190 nan 0.000 0.459 171 T N 4.419 118.993 114.554 0.033 0.000 2.779 171 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 171 T C -0.172 174.604 174.700 0.126 0.000 0.987 171 T CA -0.430 61.718 62.100 0.081 0.000 0.966 171 T CB 0.819 69.721 68.868 0.057 0.000 0.933 171 T HN 0.398 nan 8.240 nan 0.000 0.442 172 L N 6.201 127.502 121.223 0.129 0.000 2.601 172 L HA 0.120 4.460 4.340 -0.000 0.000 0.277 172 L C -1.150 175.814 176.870 0.157 0.000 1.219 172 L CA -1.297 53.606 54.840 0.105 0.000 0.915 172 L CB -0.203 41.893 42.059 0.062 0.000 1.160 172 L HN 0.403 nan 8.230 nan 0.000 0.494 173 P HA 0.022 nan 4.420 nan 0.000 0.310 173 P C -0.516 176.823 177.300 0.064 0.000 1.309 173 P CA -0.254 62.933 63.100 0.144 0.000 0.753 173 P CB 0.286 32.040 31.700 0.090 0.000 1.491 174 D N -4.215 116.221 120.400 0.060 0.000 9.143 174 D HA -0.226 4.414 4.640 -0.000 0.000 0.348 174 D C 0.671 176.909 176.300 -0.105 0.000 2.867 174 D CA 0.695 54.726 54.000 0.051 0.000 2.085 174 D CB -1.565 39.253 40.800 0.030 0.000 1.165 174 D HN 0.351 nan 8.370 nan 0.000 1.153 175 Y N -0.245 119.923 120.300 -0.222 0.000 2.184 175 Y HA 0.089 4.639 4.550 -0.000 0.000 0.290 175 Y C -0.871 174.738 175.900 -0.484 0.000 1.129 175 Y CA 1.233 59.142 58.100 -0.319 0.000 1.144 175 Y CB -1.239 37.133 38.460 -0.146 0.000 0.995 175 Y HN 0.287 nan 8.280 nan 0.000 0.513 176 P HA 0.130 nan 4.420 nan 0.000 0.241 176 P C -0.106 177.043 177.300 -0.251 0.000 1.760 176 P CA 0.687 63.691 63.100 -0.159 0.000 1.081 176 P CB -0.045 31.614 31.700 -0.068 0.000 1.975 177 G N -0.044 108.452 108.800 -0.507 0.000 2.530 177 G HA2 0.506 4.466 3.960 -0.000 0.000 0.316 177 G HA3 0.506 4.466 3.960 -0.000 0.000 0.316 177 G C -1.235 173.690 174.900 0.042 0.000 1.298 177 G CA -0.694 44.207 45.100 -0.330 0.000 0.948 177 G HN 0.284 nan 8.290 nan 0.000 0.486 178 S N 0.498 116.273 115.700 0.126 0.000 2.428 178 S HA 0.277 4.747 4.470 -0.000 0.000 0.269 178 S C -0.764 173.890 174.600 0.089 0.000 1.026 178 S CA -0.355 57.923 58.200 0.130 0.000 1.019 178 S CB 0.482 63.729 63.200 0.078 0.000 1.191 178 S HN 1.711 nan 8.310 nan 0.000 0.429 179 V N 3.206 123.172 119.914 0.087 0.000 2.260 179 V HA 0.634 4.754 4.120 -0.000 0.000 0.263 179 V C -2.451 173.666 176.094 0.037 0.000 1.036 179 V CA -2.131 60.202 62.300 0.055 0.000 0.874 179 V CB 0.448 32.303 31.823 0.052 0.000 1.116 179 V HN 0.653 nan 8.190 nan 0.000 0.454 180 P HA 0.088 nan 4.420 nan 0.000 0.255 180 P C 0.112 177.422 177.300 0.017 0.000 1.173 180 P CA 0.591 63.707 63.100 0.026 0.000 0.780 180 P CB 0.628 32.344 31.700 0.026 0.000 0.758 181 I N 6.650 127.226 120.570 0.010 0.000 2.416 181 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 181 I C -1.800 174.319 176.117 0.003 0.000 1.051 181 I CA -2.302 59.000 61.300 0.003 0.000 1.375 181 I CB 0.357 38.353 38.000 -0.007 0.000 1.407 181 I HN 0.105 nan 8.210 nan 0.000 0.516 182 P HA 0.333 nan 4.420 nan 0.000 0.271 182 P C -0.975 176.326 177.300 0.001 0.000 1.226 182 P CA -0.015 63.087 63.100 0.003 0.000 0.765 182 P CB 0.561 32.263 31.700 0.004 0.000 0.835 183 L N 2.408 123.633 121.223 0.003 0.000 2.639 183 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 183 L C -0.497 176.379 176.870 0.011 0.000 0.948 183 L CA -0.058 54.785 54.840 0.003 0.000 0.912 183 L CB 2.278 44.334 42.059 -0.006 0.000 1.294 183 L HN 0.303 nan 8.230 nan 0.000 0.412 184 T N 2.711 117.283 114.554 0.030 0.000 2.906 184 T HA 0.879 5.229 4.350 -0.000 0.000 0.295 184 T C -1.663 173.094 174.700 0.095 0.000 1.075 184 T CA -0.450 61.684 62.100 0.057 0.000 1.005 184 T CB 1.876 70.780 68.868 0.060 0.000 1.136 184 T HN 0.234 nan 8.240 nan 0.000 0.498 185 V N 4.730 124.726 119.914 0.137 0.000 2.789 185 V HA 0.568 4.688 4.120 -0.000 0.000 0.300 185 V C -1.430 174.797 176.094 0.222 0.000 1.184 185 V CA -0.903 61.483 62.300 0.143 0.000 0.930 185 V CB 1.484 33.373 31.823 0.111 0.000 1.041 185 V HN 0.986 nan 8.190 nan 0.000 0.430 186 Y N 2.189 122.497 120.300 0.013 0.000 2.609 186 Y HA 0.921 5.471 4.550 -0.000 0.000 0.342 186 Y C -0.405 175.509 175.900 0.025 0.000 1.058 186 Y CA -1.041 57.071 58.100 0.020 0.000 1.055 186 Y CB 1.496 39.962 38.460 0.010 0.000 1.292 186 Y HN 0.533 nan 8.280 nan 0.000 0.476 187 c N 0.437 119.064 118.600 0.045 0.000 2.630 187 c HA 0.784 5.354 4.570 -0.000 0.000 0.346 187 c C 1.567 175.665 174.090 0.012 0.000 1.245 187 c CA -0.093 56.213 56.329 -0.038 0.000 1.804 187 c CB 1.301 43.838 42.510 0.044 0.000 2.279 187 c HN 1.115 nan 8.230 nan 0.000 0.498 188 A N 0.097 122.901 122.820 -0.026 0.000 2.015 188 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 188 A C 0.701 178.302 177.584 0.028 0.000 1.163 188 A CA 1.661 53.700 52.037 0.003 0.000 0.646 188 A CB -0.107 18.875 19.000 -0.030 0.000 0.806 188 A HN 0.744 nan 8.150 nan 0.000 0.448 189 K N 0.087 120.506 120.400 0.031 0.000 2.541 189 K HA 0.246 4.566 4.320 -0.000 0.000 0.250 189 K C -0.821 175.812 176.600 0.055 0.000 0.950 189 K CA -0.251 56.058 56.287 0.038 0.000 0.805 189 K CB 1.602 34.116 32.500 0.024 0.000 1.166 189 K HN 0.070 nan 8.250 nan 0.000 0.430 190 S N 3.651 119.386 115.700 0.058 0.000 2.780 190 S HA -0.100 4.370 4.470 -0.000 0.000 0.339 190 S C -0.142 174.494 174.600 0.060 0.000 1.183 190 S CA 0.265 58.503 58.200 0.062 0.000 1.358 190 S CB -0.463 62.769 63.200 0.052 0.000 1.167 190 S HN 0.418 nan 8.310 nan 0.000 0.556 191 Q N 3.567 123.411 119.800 0.072 0.000 2.340 191 Q HA 0.489 4.829 4.340 -0.000 0.000 0.268 191 Q C -0.931 175.110 176.000 0.068 0.000 1.031 191 Q CA -1.134 54.716 55.803 0.078 0.000 0.804 191 Q CB 0.620 29.425 28.738 0.112 0.000 1.286 191 Q HN 0.398 nan 8.270 nan 0.000 0.448 192 N N 2.357 121.089 118.700 0.053 0.000 2.411 192 N HA 0.129 4.869 4.740 -0.000 0.000 0.265 192 N C -1.071 174.443 175.510 0.006 0.000 1.266 192 N CA 0.454 53.523 53.050 0.032 0.000 0.889 192 N CB 0.376 38.881 38.487 0.030 0.000 1.069 192 N HN 0.534 nan 8.380 nan 0.000 0.476 193 L N 0.779 121.990 121.223 -0.021 0.000 2.304 193 L HA 0.836 5.176 4.340 -0.000 0.000 0.268 193 L C 0.881 177.711 176.870 -0.065 0.000 1.010 193 L CA -0.766 54.016 54.840 -0.097 0.000 0.813 193 L CB 1.757 43.768 42.059 -0.079 0.000 1.315 193 L HN 0.600 nan 8.230 nan 0.000 0.445 194 G N -0.064 108.672 108.800 -0.106 0.000 2.677 194 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 194 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 194 G C -2.283 172.564 174.900 -0.089 0.000 1.435 194 G CA -0.308 44.755 45.100 -0.061 0.000 0.826 194 G HN 0.581 nan 8.290 nan 0.000 0.491 195 Y N -1.303 118.810 120.300 -0.312 0.000 2.620 195 Y HA 0.718 5.268 4.550 -0.000 0.000 0.331 195 Y C -1.918 173.883 175.900 -0.164 0.000 1.173 195 Y CA -2.321 55.526 58.100 -0.422 0.000 1.076 195 Y CB 0.802 38.669 38.460 -0.988 0.000 1.336 195 Y HN 1.303 nan 8.280 nan 0.000 0.459 196 Y N 1.409 121.607 120.300 -0.169 0.000 2.524 196 Y HA 0.756 5.306 4.550 -0.000 0.000 0.347 196 Y C -1.653 174.271 175.900 0.040 0.000 1.005 196 Y CA -2.591 55.415 58.100 -0.156 0.000 1.025 196 Y CB 1.550 39.953 38.460 -0.094 0.000 1.275 196 Y HN 0.753 nan 8.280 nan 0.000 0.460 197 L N 4.308 125.734 121.223 0.338 0.000 2.399 197 L HA 0.291 4.631 4.340 -0.000 0.000 0.257 197 L C 0.127 177.280 176.870 0.470 0.000 1.236 197 L CA -0.505 54.542 54.840 0.344 0.000 1.144 197 L CB -0.477 41.792 42.059 0.351 0.000 1.379 197 L HN 0.750 nan 8.230 nan 0.000 0.414 198 S N 0.715 116.700 115.700 0.475 0.000 2.498 198 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 198 S C 0.477 175.282 174.600 0.342 0.000 1.265 198 S CA -0.145 58.337 58.200 0.469 0.000 1.071 198 S CB 1.464 64.977 63.200 0.522 0.000 0.894 198 S HN 0.693 nan 8.310 nan 0.000 0.491 199 G N 1.561 110.574 108.800 0.356 0.000 2.570 199 G HA2 0.614 4.574 3.960 -0.000 0.000 0.310 199 G HA3 0.614 4.574 3.960 -0.000 0.000 0.310 199 G C -1.444 173.602 174.900 0.244 0.000 1.266 199 G CA -0.748 44.574 45.100 0.371 0.000 0.825 199 G HN 0.663 nan 8.290 nan 0.000 0.483 200 T N 0.357 115.065 114.554 0.256 0.000 2.841 200 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 200 T C -0.302 174.418 174.700 0.034 0.000 0.991 200 T CA -0.209 61.948 62.100 0.094 0.000 0.966 200 T CB 1.671 70.587 68.868 0.080 0.000 0.962 200 T HN 0.626 nan 8.240 nan 0.000 0.438 201 T N 1.043 115.538 114.554 -0.098 0.000 2.937 201 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 201 T C -0.037 174.622 174.700 -0.069 0.000 1.012 201 T CA -0.578 61.433 62.100 -0.149 0.000 0.997 201 T CB 0.865 69.575 68.868 -0.264 0.000 1.136 201 T HN 0.608 nan 8.240 nan 0.000 0.551 202 A N 2.759 125.542 122.820 -0.062 0.000 3.154 202 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 202 A C -0.480 177.079 177.584 -0.042 0.000 1.093 202 A CA -0.422 51.592 52.037 -0.037 0.000 1.006 202 A CB -0.576 18.411 19.000 -0.022 0.000 1.084 202 A HN 0.859 nan 8.150 nan 0.000 0.549 203 D N -2.421 117.946 120.400 -0.055 0.000 3.024 203 D HA 0.276 4.916 4.640 -0.000 0.000 0.354 203 D C 0.264 176.531 176.300 -0.056 0.000 1.431 203 D CA 0.259 54.230 54.000 -0.049 0.000 0.842 203 D CB 0.487 41.258 40.800 -0.049 0.000 1.437 203 D HN 0.200 nan 8.370 nan 0.000 0.507 204 A N -0.792 121.998 122.820 -0.050 0.000 2.348 204 A HA 0.524 4.844 4.320 -0.000 0.000 0.224 204 A C 1.543 179.092 177.584 -0.060 0.000 1.227 204 A CA 0.947 52.954 52.037 -0.050 0.000 0.885 204 A CB -0.449 18.529 19.000 -0.037 0.000 0.933 204 A HN 0.623 nan 8.150 nan 0.000 0.506 205 G N -0.253 108.507 108.800 -0.067 0.000 2.985 205 G HA2 0.014 3.974 3.960 -0.000 0.000 0.209 205 G HA3 0.014 3.974 3.960 -0.000 0.000 0.209 205 G C 0.423 175.259 174.900 -0.108 0.000 1.165 205 G CA -0.087 44.969 45.100 -0.073 0.000 0.776 205 G HN 0.424 nan 8.290 nan 0.000 0.541 206 N N 0.559 119.181 118.700 -0.130 0.000 2.730 206 N HA -0.199 4.541 4.740 -0.000 0.000 0.266 206 N C 1.054 176.401 175.510 -0.272 0.000 0.949 206 N CA 1.268 54.205 53.050 -0.190 0.000 0.829 206 N CB -0.647 37.750 38.487 -0.149 0.000 0.916 206 N HN 0.626 nan 8.380 nan 0.000 0.558 207 S N -2.112 113.405 115.700 -0.305 0.000 2.874 207 S HA 0.267 4.737 4.470 -0.000 0.000 0.257 207 S C 0.087 174.489 174.600 -0.331 0.000 0.975 207 S CA -0.493 57.503 58.200 -0.339 0.000 1.326 207 S CB 0.145 63.261 63.200 -0.141 0.000 1.215 207 S HN 0.231 nan 8.310 nan 0.000 0.679 208 I N 3.263 123.645 120.570 -0.314 0.000 2.697 208 I HA 0.431 4.601 4.170 -0.000 0.000 0.279 208 I C -0.769 175.272 176.117 -0.127 0.000 1.171 208 I CA -0.817 60.402 61.300 -0.135 0.000 1.135 208 I CB 0.098 38.059 38.000 -0.065 0.000 1.445 208 I HN 0.097 nan 8.210 nan 0.000 0.541 209 F N 2.389 122.328 119.950 -0.017 0.000 2.650 209 F HA -0.023 4.504 4.527 -0.000 0.000 0.355 209 F C 1.831 177.611 175.800 -0.033 0.000 1.163 209 F CA 0.152 58.141 58.000 -0.018 0.000 1.374 209 F CB 0.117 39.108 39.000 -0.014 0.000 1.065 209 F HN 0.376 nan 8.300 nan 0.000 0.616 210 T N -1.021 113.619 114.554 0.143 0.000 2.833 210 T HA 0.190 4.540 4.350 -0.000 0.000 0.312 210 T C -0.336 174.387 174.700 0.039 0.000 1.085 210 T CA -0.939 61.197 62.100 0.060 0.000 0.955 210 T CB 0.562 69.452 68.868 0.037 0.000 1.353 210 T HN 0.670 nan 8.240 nan 0.000 0.544 211 N N -0.614 118.090 118.700 0.007 0.000 2.399 211 N HA 0.270 5.010 4.740 -0.000 0.000 0.280 211 N C -1.264 174.246 175.510 -0.001 0.000 1.008 211 N CA -0.605 52.436 53.050 -0.015 0.000 0.894 211 N CB 1.279 39.739 38.487 -0.045 0.000 1.273 211 N HN 0.552 nan 8.380 nan 0.000 0.486 212 T N 2.241 116.797 114.554 0.004 0.000 3.579 212 T HA 0.531 4.881 4.350 -0.000 0.000 0.328 212 T C -0.394 174.319 174.700 0.020 0.000 1.481 212 T CA -0.339 61.770 62.100 0.014 0.000 1.144 212 T CB 0.033 68.911 68.868 0.017 0.000 1.205 212 T HN 0.608 nan 8.240 nan 0.000 0.812 213 A N 0.876 123.711 122.820 0.025 0.000 2.608 213 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 213 A C 0.553 178.174 177.584 0.061 0.000 1.066 213 A CA -0.672 51.395 52.037 0.051 0.000 0.676 213 A CB 1.056 20.091 19.000 0.057 0.000 1.277 213 A HN 0.290 nan 8.150 nan 0.000 0.413 214 S N -0.028 115.730 115.700 0.096 0.000 2.559 214 S HA 0.272 4.742 4.470 -0.000 0.000 0.226 214 S C 0.075 174.777 174.600 0.171 0.000 1.000 214 S CA -0.270 57.988 58.200 0.096 0.000 0.948 214 S CB -0.407 62.835 63.200 0.070 0.000 0.870 214 S HN 0.690 nan 8.310 nan 0.000 0.497 215 F N 2.888 122.839 119.950 0.002 0.000 2.438 215 F HA 0.354 4.881 4.527 -0.000 0.000 0.360 215 F C 0.670 176.473 175.800 0.004 0.000 1.118 215 F CA -0.455 57.547 58.000 0.004 0.000 1.164 215 F CB 0.325 39.327 39.000 0.003 0.000 1.131 215 F HN 0.175 nan 8.300 nan 0.000 0.527 216 S N 6.804 122.725 115.700 0.369 0.000 3.242 216 S HA -0.141 4.329 4.470 -0.000 0.000 0.357 216 S C -2.184 172.378 174.600 -0.063 0.000 0.897 216 S CA -0.355 57.894 58.200 0.081 0.000 1.349 216 S CB -0.798 62.392 63.200 -0.016 0.000 0.981 216 S HN 0.647 nan 8.310 nan 0.000 0.558 217 P HA 0.213 nan 4.420 nan 0.000 0.248 217 P C 0.287 177.563 177.300 -0.040 0.000 1.550 217 P CA 0.340 63.425 63.100 -0.026 0.000 1.252 217 P CB -0.492 31.211 31.700 0.005 0.000 1.869 218 A N 4.178 126.952 122.820 -0.076 0.000 2.483 218 A HA 0.046 4.366 4.320 -0.000 0.000 0.238 218 A C 0.540 178.097 177.584 -0.045 0.000 1.070 218 A CA -0.097 51.901 52.037 -0.065 0.000 0.770 218 A CB -0.052 18.890 19.000 -0.096 0.000 1.008 218 A HN 0.490 nan 8.150 nan 0.000 0.497 219 Q N 0.439 120.222 119.800 -0.028 0.000 2.288 219 Q HA 0.457 4.797 4.340 -0.000 0.000 0.258 219 Q C 0.783 176.768 176.000 -0.024 0.000 0.957 219 Q CA 0.609 56.401 55.803 -0.018 0.000 0.919 219 Q CB 1.183 29.919 28.738 -0.003 0.000 1.185 219 Q HN 1.550 nan 8.270 nan 0.000 0.408 220 G N 1.610 110.396 108.800 -0.023 0.000 2.353 220 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.294 220 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.294 220 G C -0.463 174.411 174.900 -0.042 0.000 1.077 220 G CA -0.227 44.859 45.100 -0.024 0.000 1.098 220 G HN 0.440 nan 8.290 nan 0.000 0.511 221 V N 0.591 120.472 119.914 -0.055 0.000 2.385 221 V HA 0.801 4.921 4.120 -0.000 0.000 0.277 221 V C 0.839 176.880 176.094 -0.088 0.000 1.012 221 V CA 0.197 62.444 62.300 -0.088 0.000 0.832 221 V CB 0.952 32.708 31.823 -0.112 0.000 1.028 221 V HN 1.030 nan 8.190 nan 0.000 0.436 222 G N 3.011 111.764 108.800 -0.078 0.000 3.243 222 G HA2 0.844 4.804 3.960 -0.000 0.000 0.248 222 G HA3 0.844 4.804 3.960 -0.000 0.000 0.248 222 G C -1.243 173.624 174.900 -0.055 0.000 1.267 222 G CA -0.635 44.444 45.100 -0.035 0.000 0.906 222 G HN 0.424 nan 8.290 nan 0.000 0.592 223 V N -0.789 119.172 119.914 0.079 0.000 3.159 223 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 223 V C -0.925 175.350 176.094 0.302 0.000 1.190 223 V CA -0.627 61.724 62.300 0.086 0.000 1.037 223 V CB 2.127 33.935 31.823 -0.024 0.000 1.060 223 V HN 0.800 nan 8.190 nan 0.000 0.437 224 Q N 1.921 121.852 119.800 0.218 0.000 3.088 224 Q HA 0.401 4.741 4.340 -0.000 0.000 0.205 224 Q C -1.371 174.733 176.000 0.174 0.000 0.782 224 Q CA -0.354 55.618 55.803 0.282 0.000 0.897 224 Q CB 1.045 29.884 28.738 0.170 0.000 1.495 224 Q HN 0.738 nan 8.270 nan 0.000 0.459 225 L N 0.975 122.295 121.223 0.161 0.000 2.453 225 L HA 0.325 4.665 4.340 -0.000 0.000 0.274 225 L C 0.489 177.419 176.870 0.101 0.000 1.270 225 L CA 0.394 55.289 54.840 0.093 0.000 0.822 225 L CB 0.166 42.265 42.059 0.068 0.000 1.091 225 L HN 0.590 nan 8.230 nan 0.000 0.546 226 T N 0.055 114.657 114.554 0.079 0.000 3.933 226 T HA 0.231 4.581 4.350 -0.000 0.000 0.357 226 T C -0.787 173.949 174.700 0.061 0.000 1.077 226 T CA -0.942 61.200 62.100 0.070 0.000 1.082 226 T CB 0.516 69.421 68.868 0.062 0.000 1.158 226 T HN 0.712 nan 8.240 nan 0.000 0.472 227 R N 4.269 124.808 120.500 0.064 0.000 2.429 227 R HA 0.387 4.727 4.340 -0.000 0.000 0.302 227 R C -0.040 176.285 176.300 0.043 0.000 1.268 227 R CA -0.326 55.808 56.100 0.058 0.000 1.090 227 R CB -0.936 29.409 30.300 0.074 0.000 1.102 227 R HN 0.818 nan 8.270 nan 0.000 0.522 228 N N 2.051 120.772 118.700 0.037 0.000 2.608 228 N HA -0.240 4.500 4.740 -0.000 0.000 0.273 228 N C 0.707 176.234 175.510 0.028 0.000 1.133 228 N CA 0.365 53.432 53.050 0.029 0.000 0.726 228 N CB -0.594 37.908 38.487 0.025 0.000 0.890 228 N HN 1.039 nan 8.380 nan 0.000 0.548 229 G N -0.221 108.597 108.800 0.030 0.000 2.990 229 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.225 229 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.225 229 G C 0.288 175.206 174.900 0.029 0.000 1.304 229 G CA 0.619 45.736 45.100 0.028 0.000 0.816 229 G HN 0.494 nan 8.290 nan 0.000 0.528 230 T N 3.188 117.758 114.554 0.028 0.000 2.775 230 T HA 0.505 4.855 4.350 -0.000 0.000 0.281 230 T C 0.982 175.702 174.700 0.035 0.000 0.908 230 T CA 0.095 62.211 62.100 0.025 0.000 1.123 230 T CB 0.424 69.304 68.868 0.020 0.000 0.879 230 T HN 0.420 nan 8.240 nan 0.000 0.547 231 I N 3.315 123.907 120.570 0.037 0.000 2.836 231 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 231 I C 0.437 176.583 176.117 0.048 0.000 1.174 231 I CA -0.161 61.170 61.300 0.052 0.000 1.405 231 I CB 0.628 38.660 38.000 0.053 0.000 1.385 231 I HN 0.475 nan 8.210 nan 0.000 0.594 232 I N 6.709 127.324 120.570 0.075 0.000 2.411 232 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 232 I C -2.234 173.943 176.117 0.100 0.000 1.012 232 I CA -1.852 59.487 61.300 0.065 0.000 1.119 232 I CB 1.507 39.550 38.000 0.072 0.000 1.261 232 I HN 0.303 nan 8.210 nan 0.000 0.448 233 P HA 0.265 nan 4.420 nan 0.000 0.276 233 P C -0.201 177.109 177.300 0.016 0.000 1.252 233 P CA -0.316 62.779 63.100 -0.008 0.000 0.802 233 P CB 1.105 32.770 31.700 -0.057 0.000 1.035 234 A N 1.649 124.437 122.820 -0.054 0.000 2.455 234 A HA -0.019 4.301 4.320 -0.000 0.000 0.244 234 A C 1.090 178.659 177.584 -0.026 0.000 1.099 234 A CA 0.197 52.255 52.037 0.035 0.000 0.786 234 A CB -1.120 17.834 19.000 -0.077 0.000 1.051 234 A HN 0.766 nan 8.150 nan 0.000 0.508 235 N N -0.836 117.838 118.700 -0.043 0.000 2.644 235 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 235 N C -0.154 175.220 175.510 -0.227 0.000 1.150 235 N CA 1.540 54.387 53.050 -0.338 0.000 0.727 235 N CB -0.923 37.370 38.487 -0.323 0.000 1.091 235 N HN 0.737 nan 8.380 nan 0.000 0.556 236 N N 0.717 119.366 118.700 -0.085 0.000 3.194 236 N HA 0.107 4.847 4.740 -0.000 0.000 0.271 236 N C -0.897 174.553 175.510 -0.100 0.000 1.308 236 N CA -0.151 52.846 53.050 -0.088 0.000 1.042 236 N CB 0.513 38.959 38.487 -0.069 0.000 1.310 236 N HN -0.032 nan 8.380 nan 0.000 0.502 237 T N 0.814 115.326 114.554 -0.069 0.000 2.923 237 T HA 0.016 4.366 4.350 -0.000 0.000 0.309 237 T C 0.064 174.615 174.700 -0.248 0.000 1.059 237 T CA 0.236 62.271 62.100 -0.107 0.000 1.133 237 T CB 0.381 69.243 68.868 -0.009 0.000 1.053 237 T HN 0.074 nan 8.240 nan 0.000 0.530 238 V N 2.496 122.121 119.914 -0.482 0.000 2.769 238 V HA 0.533 4.653 4.120 -0.000 0.000 0.312 238 V C 0.368 176.319 176.094 -0.239 0.000 1.061 238 V CA -1.025 61.035 62.300 -0.401 0.000 0.931 238 V CB 2.143 33.629 31.823 -0.562 0.000 1.010 238 V HN 0.934 nan 8.190 nan 0.000 0.433 239 S N 1.649 117.290 115.700 -0.098 0.000 2.603 239 S HA 0.602 5.072 4.470 -0.000 0.000 0.268 239 S C 0.389 175.009 174.600 0.033 0.000 1.317 239 S CA -0.094 58.090 58.200 -0.027 0.000 1.012 239 S CB 0.592 63.781 63.200 -0.018 0.000 0.926 239 S HN 0.616 nan 8.310 nan 0.000 0.539 240 L N 2.088 123.331 121.223 0.034 0.000 2.718 240 L HA 0.348 4.688 4.340 -0.000 0.000 0.247 240 L C 1.654 178.542 176.870 0.031 0.000 1.028 240 L CA 0.185 55.054 54.840 0.047 0.000 1.031 240 L CB -1.158 40.930 42.059 0.048 0.000 1.910 240 L HN 0.951 nan 8.230 nan 0.000 0.526 241 G N 1.678 110.492 108.800 0.022 0.000 2.634 241 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.318 241 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.318 241 G C 0.531 175.449 174.900 0.030 0.000 1.207 241 G CA 0.369 45.482 45.100 0.023 0.000 0.987 241 G HN 0.661 nan 8.290 nan 0.000 0.547 242 A N -0.176 122.662 122.820 0.030 0.000 2.517 242 A HA 0.461 4.781 4.320 -0.000 0.000 0.284 242 A C 0.279 177.889 177.584 0.045 0.000 1.195 242 A CA 1.064 53.122 52.037 0.035 0.000 0.873 242 A CB -0.403 18.614 19.000 0.029 0.000 1.055 242 A HN 1.678 nan 8.150 nan 0.000 0.538 243 V N 4.065 124.013 119.914 0.056 0.000 2.380 243 V HA 0.470 4.590 4.120 -0.000 0.000 0.268 243 V C 1.001 177.154 176.094 0.098 0.000 1.008 243 V CA 0.139 62.486 62.300 0.078 0.000 0.823 243 V CB 0.544 32.414 31.823 0.078 0.000 1.053 243 V HN 0.967 nan 8.190 nan 0.000 0.446 244 G N 2.478 111.338 108.800 0.101 0.000 3.387 244 G HA2 0.209 4.169 3.960 -0.000 0.000 0.195 244 G HA3 0.209 4.169 3.960 -0.000 0.000 0.195 244 G C 1.276 176.294 174.900 0.197 0.000 1.853 244 G CA 0.859 46.027 45.100 0.114 0.000 0.879 244 G HN 0.550 nan 8.290 nan 0.000 0.651 245 T N -1.520 113.123 114.554 0.149 0.000 3.054 245 T HA 0.110 4.460 4.350 -0.000 0.000 0.259 245 T C 1.162 175.795 174.700 -0.112 0.000 1.092 245 T CA 0.786 62.987 62.100 0.168 0.000 1.121 245 T CB -0.087 68.826 68.868 0.076 0.000 0.912 245 T HN 0.102 nan 8.240 nan 0.000 0.489 246 S N 2.691 118.348 115.700 -0.072 0.000 2.700 246 S HA 0.572 5.042 4.470 -0.000 0.000 0.321 246 S C 0.661 175.176 174.600 -0.142 0.000 1.161 246 S CA -0.543 57.570 58.200 -0.144 0.000 1.078 246 S CB -0.197 62.967 63.200 -0.060 0.000 1.302 246 S HN 0.730 nan 8.310 nan 0.000 0.540 247 A N 4.186 126.780 122.820 -0.377 0.000 2.522 247 A HA 0.130 4.450 4.320 -0.000 0.000 0.285 247 A C 0.476 178.053 177.584 -0.012 0.000 1.222 247 A CA -0.163 51.777 52.037 -0.161 0.000 0.931 247 A CB -0.699 18.136 19.000 -0.275 0.000 1.003 247 A HN 0.595 nan 8.150 nan 0.000 0.560 248 V N 3.287 123.236 119.914 0.058 0.000 2.614 248 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 248 V C 1.026 177.143 176.094 0.039 0.000 1.049 248 V CA 0.089 62.411 62.300 0.038 0.000 1.038 248 V CB 1.303 33.155 31.823 0.047 0.000 0.980 248 V HN 0.869 nan 8.190 nan 0.000 0.481 249 S N 2.999 118.710 115.700 0.018 0.000 2.654 249 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 249 S C 0.822 175.422 174.600 0.001 0.000 1.180 249 S CA -0.721 57.486 58.200 0.011 0.000 1.021 249 S CB 1.120 64.324 63.200 0.007 0.000 1.018 249 S HN 0.588 nan 8.310 nan 0.000 0.532 250 L N 2.365 123.579 121.223 -0.016 0.000 2.249 250 L HA 0.288 4.628 4.340 -0.000 0.000 0.207 250 L C 1.770 178.649 176.870 0.016 0.000 1.090 250 L CA 0.511 55.335 54.840 -0.026 0.000 0.802 250 L CB -0.631 41.371 42.059 -0.094 0.000 0.947 250 L HN 1.008 nan 8.230 nan 0.000 0.453 251 G N 1.147 109.955 108.800 0.014 0.000 2.160 251 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 251 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 251 G C 0.143 175.062 174.900 0.031 0.000 1.022 251 G CA -0.257 44.857 45.100 0.023 0.000 0.741 251 G HN 0.198 nan 8.290 nan 0.000 0.508 252 L N 0.739 121.978 121.223 0.026 0.000 2.462 252 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 252 L C 0.497 177.384 176.870 0.029 0.000 1.166 252 L CA 0.371 55.231 54.840 0.033 0.000 0.880 252 L CB 0.765 42.836 42.059 0.020 0.000 1.142 252 L HN 0.140 nan 8.230 nan 0.000 0.473 253 T N 2.442 117.019 114.554 0.038 0.000 3.331 253 T HA 0.361 4.711 4.350 -0.000 0.000 0.381 253 T C 0.428 175.154 174.700 0.045 0.000 1.656 253 T CA -0.533 61.590 62.100 0.039 0.000 1.453 253 T CB 0.895 69.789 68.868 0.043 0.000 1.066 253 T HN 0.676 nan 8.240 nan 0.000 0.655 254 A N 3.680 126.518 122.820 0.029 0.000 2.524 254 A HA 0.181 4.501 4.320 -0.000 0.000 0.271 254 A C 0.464 178.082 177.584 0.057 0.000 1.097 254 A CA 0.225 52.273 52.037 0.019 0.000 0.791 254 A CB -0.442 18.547 19.000 -0.018 0.000 1.028 254 A HN 0.808 nan 8.150 nan 0.000 0.518 255 N N 0.550 119.298 118.700 0.080 0.000 2.525 255 N HA 0.466 5.206 4.740 -0.000 0.000 0.288 255 N C -1.241 174.365 175.510 0.159 0.000 1.242 255 N CA -0.711 52.429 53.050 0.149 0.000 0.905 255 N CB 0.637 39.201 38.487 0.129 0.000 1.258 255 N HN 0.562 nan 8.380 nan 0.000 0.551 256 Y N 0.778 121.085 120.300 0.012 0.000 2.425 256 Y HA 0.279 4.829 4.550 -0.000 0.000 0.331 256 Y C 0.304 176.209 175.900 0.008 0.000 1.157 256 Y CA -0.513 57.585 58.100 -0.004 0.000 1.372 256 Y CB 0.712 39.154 38.460 -0.031 0.000 1.253 256 Y HN 0.431 nan 8.280 nan 0.000 0.536 257 A N 5.768 128.628 122.820 0.066 0.000 2.399 257 A HA 0.467 4.787 4.320 -0.000 0.000 0.327 257 A C -0.044 177.560 177.584 0.034 0.000 1.367 257 A CA -0.852 51.219 52.037 0.057 0.000 0.842 257 A CB 0.120 19.152 19.000 0.054 0.000 1.142 257 A HN 0.813 nan 8.150 nan 0.000 0.495 258 R N 1.938 122.467 120.500 0.049 0.000 2.340 258 R HA 0.404 4.744 4.340 -0.000 0.000 0.300 258 R C 1.072 177.383 176.300 0.018 0.000 1.069 258 R CA 0.675 56.792 56.100 0.029 0.000 0.984 258 R CB 0.750 31.079 30.300 0.047 0.000 1.003 258 R HN 0.798 nan 8.270 nan 0.000 0.459 259 T N 0.784 115.342 114.554 0.006 0.000 2.757 259 T HA 0.212 4.562 4.350 -0.000 0.000 0.179 259 T C 1.636 176.340 174.700 0.006 0.000 0.705 259 T CA 0.265 62.365 62.100 0.001 0.000 1.952 259 T CB -0.840 68.023 68.868 -0.008 0.000 2.670 259 T HN 0.518 nan 8.240 nan 0.000 0.404 260 G N 0.607 109.409 108.800 0.003 0.000 2.587 260 G HA2 0.265 4.225 3.960 -0.000 0.000 0.217 260 G HA3 0.265 4.225 3.960 -0.000 0.000 0.217 260 G C 1.222 176.131 174.900 0.016 0.000 1.240 260 G CA 1.406 46.510 45.100 0.007 0.000 0.794 260 G HN 1.189 nan 8.290 nan 0.000 0.580 261 G N -1.394 107.419 108.800 0.022 0.000 4.213 261 G HA2 0.183 4.143 3.960 -0.000 0.000 0.206 261 G HA3 0.183 4.143 3.960 -0.000 0.000 0.206 261 G C 0.372 175.302 174.900 0.049 0.000 1.421 261 G CA 0.709 45.830 45.100 0.035 0.000 0.997 261 G HN 0.600 nan 8.290 nan 0.000 0.456 262 Q N 0.868 120.691 119.800 0.039 0.000 2.428 262 Q HA 0.434 4.774 4.340 -0.000 0.000 0.276 262 Q C -0.254 175.768 176.000 0.037 0.000 1.059 262 Q CA 0.704 56.535 55.803 0.047 0.000 0.923 262 Q CB 1.212 29.968 28.738 0.030 0.000 1.283 262 Q HN 0.313 nan 8.270 nan 0.000 0.447 263 V N 3.466 123.412 119.914 0.054 0.000 2.637 263 V HA 0.162 4.282 4.120 -0.000 0.000 0.296 263 V C -0.193 175.894 176.094 -0.012 0.000 1.118 263 V CA -0.314 61.967 62.300 -0.033 0.000 1.230 263 V CB 0.313 32.034 31.823 -0.171 0.000 1.360 263 V HN 0.922 nan 8.190 nan 0.000 0.620 264 T N 1.727 116.281 114.554 0.000 0.000 2.560 264 T HA 0.385 4.735 4.350 -0.000 0.000 0.354 264 T C 0.707 175.392 174.700 -0.025 0.000 1.051 264 T CA 0.630 62.733 62.100 0.006 0.000 1.032 264 T CB 0.594 69.459 68.868 -0.005 0.000 1.057 264 T HN 0.769 nan 8.240 nan 0.000 0.529 265 A N -0.705 122.099 122.820 -0.027 0.000 2.303 265 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 265 A C 0.697 178.178 177.584 -0.173 0.000 1.149 265 A CA 0.212 52.211 52.037 -0.063 0.000 0.822 265 A CB 0.758 19.749 19.000 -0.015 0.000 1.131 265 A HN 1.199 nan 8.150 nan 0.000 0.493 266 G N 0.809 109.433 108.800 -0.292 0.000 2.600 266 G HA2 0.236 4.196 3.960 -0.000 0.000 0.103 266 G HA3 0.236 4.196 3.960 -0.000 0.000 0.103 266 G C -1.097 173.446 174.900 -0.595 0.000 1.090 266 G CA -0.575 44.162 45.100 -0.606 0.000 1.090 266 G HN 0.793 nan 8.290 nan 0.000 0.500 267 N N -0.728 117.698 118.700 -0.457 0.000 2.269 267 N HA 0.521 5.261 4.740 -0.000 0.000 0.304 267 N C -0.972 174.437 175.510 -0.167 0.000 1.072 267 N CA -0.613 52.284 53.050 -0.254 0.000 0.802 267 N CB 3.163 41.556 38.487 -0.157 0.000 1.348 267 N HN 0.192 nan 8.380 nan 0.000 0.484 268 V N 2.403 122.234 119.914 -0.137 0.000 2.370 268 V HA 0.164 4.284 4.120 -0.000 0.000 0.279 268 V C -0.552 175.463 176.094 -0.132 0.000 1.280 268 V CA -0.187 62.003 62.300 -0.182 0.000 1.392 268 V CB -0.473 31.187 31.823 -0.272 0.000 1.464 268 V HN 0.612 nan 8.190 nan 0.000 0.525 269 Q N 1.338 121.083 119.800 -0.092 0.000 2.333 269 Q HA 0.694 5.034 4.340 -0.000 0.000 0.265 269 Q C -0.323 175.646 176.000 -0.051 0.000 0.989 269 Q CA -0.079 55.689 55.803 -0.059 0.000 0.842 269 Q CB 2.557 31.281 28.738 -0.023 0.000 1.262 269 Q HN 0.507 nan 8.270 nan 0.000 0.451 270 S N 2.250 117.914 115.700 -0.060 0.000 2.627 270 S HA 0.742 5.212 4.470 -0.000 0.000 0.283 270 S C -1.466 173.097 174.600 -0.062 0.000 1.127 270 S CA -0.545 57.624 58.200 -0.051 0.000 0.863 270 S CB 0.990 64.149 63.200 -0.068 0.000 1.121 270 S HN 0.476 nan 8.310 nan 0.000 0.479 271 I N 2.935 123.476 120.570 -0.047 0.000 2.698 271 I HA 0.407 4.577 4.170 -0.000 0.000 0.276 271 I C -0.790 175.291 176.117 -0.060 0.000 1.166 271 I CA 0.082 61.354 61.300 -0.047 0.000 1.101 271 I CB 1.079 39.074 38.000 -0.009 0.000 1.305 271 I HN 0.513 nan 8.210 nan 0.000 0.526 272 I N 4.293 124.764 120.570 -0.166 0.000 2.278 272 I HA 0.236 4.406 4.170 -0.000 0.000 0.296 272 I C 1.228 177.301 176.117 -0.073 0.000 1.121 272 I CA -0.218 60.946 61.300 -0.227 0.000 1.267 272 I CB 0.460 38.091 38.000 -0.614 0.000 1.447 272 I HN 0.683 nan 8.210 nan 0.000 0.509 273 G N 6.491 115.303 108.800 0.020 0.000 2.687 273 G HA2 0.173 4.132 3.960 -0.000 0.000 0.288 273 G HA3 0.173 4.132 3.960 -0.000 0.000 0.288 273 G C 0.368 175.306 174.900 0.063 0.000 0.713 273 G CA -0.378 44.748 45.100 0.043 0.000 2.023 273 G HN 0.460 nan 8.290 nan 0.000 0.529 274 V N 3.566 123.521 119.914 0.068 0.000 2.399 274 V HA -0.007 4.113 4.120 -0.000 0.000 0.245 274 V C 1.110 177.319 176.094 0.191 0.000 1.089 274 V CA 0.264 62.643 62.300 0.132 0.000 1.196 274 V CB -0.982 30.937 31.823 0.160 0.000 1.221 274 V HN 0.559 nan 8.190 nan 0.000 0.482 275 T N 5.750 120.305 114.554 0.003 0.000 2.907 275 T HA 0.476 4.826 4.350 -0.000 0.000 0.298 275 T C -0.307 174.419 174.700 0.042 0.000 1.017 275 T CA 0.143 62.207 62.100 -0.060 0.000 1.118 275 T CB 0.442 69.020 68.868 -0.483 0.000 0.948 275 T HN 0.273 nan 8.240 nan 0.000 0.531 276 F N 1.419 121.297 119.950 -0.120 0.000 2.480 276 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 276 F C 0.007 175.768 175.800 -0.064 0.000 1.091 276 F CA -1.219 56.736 58.000 -0.075 0.000 0.972 276 F CB 1.488 40.430 39.000 -0.097 0.000 1.150 276 F HN 0.159 nan 8.300 nan 0.000 0.467 277 V N 3.721 123.649 119.914 0.024 0.000 2.495 277 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 277 V C -1.013 175.055 176.094 -0.044 0.000 1.031 277 V CA -1.010 61.331 62.300 0.069 0.000 0.871 277 V CB 1.379 33.249 31.823 0.079 0.000 0.988 277 V HN 0.498 nan 8.190 nan 0.000 0.432 278 Y N 2.831 123.187 120.300 0.093 0.000 2.342 278 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 278 Y C 0.514 176.450 175.900 0.060 0.000 1.067 278 Y CA -0.101 58.046 58.100 0.078 0.000 1.128 278 Y CB 1.371 39.869 38.460 0.062 0.000 1.200 278 Y HN 0.616 nan 8.280 nan 0.000 0.464 279 Q N 0.000 119.901 119.800 0.168 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 279 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481