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 2adj_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFTFS SYGMSWVRQT PDKGLEWVAT DATA SEQUENCE ISSGGSYTYY PDNVKGRFTI SRDNAKNTLY LLKSEDTAMY YcARHEDGNF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.583 176.600 -0.028 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.724 29.700 0.040 0.000 0.812 2 V N 0.571 120.400 119.914 -0.142 0.000 2.788 2 V HA 0.087 4.207 4.120 -0.001 0.000 0.307 2 V C -0.179 175.899 176.094 -0.028 0.000 1.069 2 V CA 0.726 62.921 62.300 -0.175 0.000 1.173 2 V CB 0.573 31.856 31.823 -0.901 0.000 0.925 2 V HN 0.604 nan 8.190 nan 0.000 0.492 3 Q N 3.280 123.121 119.800 0.068 0.000 2.268 3 Q HA 0.666 5.005 4.340 -0.001 0.000 0.266 3 Q C -1.629 174.420 176.000 0.083 0.000 1.006 3 Q CA -0.292 55.550 55.803 0.065 0.000 0.824 3 Q CB 1.907 30.658 28.738 0.022 0.000 1.306 3 Q HN 0.696 nan 8.270 nan 0.000 0.424 4 L N 2.974 124.246 121.223 0.081 0.000 2.386 4 L HA 0.799 5.139 4.340 -0.001 0.000 0.271 4 L C -1.041 175.847 176.870 0.031 0.000 0.993 4 L CA -1.180 53.689 54.840 0.049 0.000 0.819 4 L CB 2.178 44.268 42.059 0.053 0.000 1.294 4 L HN 0.350 nan 8.230 nan 0.000 0.414 5 V N 1.861 121.771 119.914 -0.005 0.000 2.398 5 V HA 0.276 4.396 4.120 -0.001 0.000 0.282 5 V C -0.317 175.787 176.094 0.018 0.000 1.014 5 V CA -0.772 61.534 62.300 0.010 0.000 0.838 5 V CB 1.406 33.225 31.823 -0.007 0.000 1.018 5 V HN 0.707 nan 8.190 nan 0.000 0.432 6 E N 2.452 122.687 120.200 0.058 0.000 2.369 6 E HA 0.784 5.134 4.350 -0.001 0.000 0.255 6 E C 0.093 176.745 176.600 0.086 0.000 1.172 6 E CA -0.241 56.235 56.400 0.127 0.000 0.932 6 E CB 1.012 30.845 29.700 0.221 0.000 1.040 6 E HN 0.859 nan 8.360 nan 0.000 0.454 7 S N -1.520 114.237 115.700 0.095 0.000 2.597 7 S HA 0.628 5.098 4.470 -0.001 0.000 0.274 7 S C 0.370 174.978 174.600 0.014 0.000 1.132 7 S CA -0.584 57.638 58.200 0.037 0.000 0.835 7 S CB 1.310 64.522 63.200 0.020 0.000 1.092 7 S HN 0.991 nan 8.310 nan 0.000 0.457 8 G N 0.065 108.855 108.800 -0.017 0.000 2.316 8 G HA2 0.102 4.061 3.960 -0.001 0.000 0.203 8 G HA3 0.102 4.061 3.960 -0.001 0.000 0.203 8 G C 0.678 175.530 174.900 -0.079 0.000 0.999 8 G CA 0.100 45.169 45.100 -0.052 0.000 0.649 8 G HN 1.787 nan 8.290 nan 0.000 0.489 9 G N 0.241 109.001 108.800 -0.067 0.000 2.321 9 G HA2 0.431 4.390 3.960 -0.001 0.000 0.237 9 G HA3 0.431 4.390 3.960 -0.001 0.000 0.237 9 G C -0.286 174.582 174.900 -0.053 0.000 1.282 9 G CA 1.310 46.369 45.100 -0.069 0.000 0.886 9 G HN 0.480 nan 8.290 nan 0.000 0.528 10 D N 0.167 120.538 120.400 -0.049 0.000 2.851 10 D HA 0.275 4.915 4.640 -0.001 0.000 0.339 10 D C -0.976 175.323 176.300 -0.001 0.000 1.347 10 D CA -0.654 53.330 54.000 -0.027 0.000 0.888 10 D CB 1.266 42.047 40.800 -0.031 0.000 1.431 10 D HN 0.296 nan 8.370 nan 0.000 0.509 11 L N 1.120 122.361 121.223 0.029 0.000 2.325 11 L HA 0.665 5.005 4.340 -0.001 0.000 0.279 11 L C -0.989 175.916 176.870 0.059 0.000 1.054 11 L CA -0.489 54.399 54.840 0.081 0.000 0.804 11 L CB 1.277 43.424 42.059 0.147 0.000 1.200 11 L HN 0.178 nan 8.230 nan 0.000 0.436 12 V N 2.852 122.807 119.914 0.068 0.000 2.851 12 V HA 0.268 4.388 4.120 -0.001 0.000 0.307 12 V C -1.008 175.116 176.094 0.050 0.000 1.129 12 V CA -1.105 61.218 62.300 0.037 0.000 0.932 12 V CB 2.235 34.060 31.823 0.003 0.000 1.024 12 V HN 0.784 nan 8.190 nan 0.000 0.426 13 K N 3.960 124.380 120.400 0.033 0.000 2.270 13 K HA 0.574 4.894 4.320 -0.001 0.000 0.276 13 K C -2.839 173.776 176.600 0.025 0.000 1.023 13 K CA -1.551 54.752 56.287 0.028 0.000 0.955 13 K CB -0.249 32.258 32.500 0.012 0.000 0.975 13 K HN 0.284 nan 8.250 nan 0.000 0.471 14 P HA -0.060 nan 4.420 nan 0.000 0.266 14 P C 0.658 177.970 177.300 0.020 0.000 1.180 14 P CA 1.395 64.513 63.100 0.029 0.000 0.765 14 P CB 0.323 32.038 31.700 0.024 0.000 0.806 15 G N 1.009 109.823 108.800 0.025 0.000 2.168 15 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.263 15 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.263 15 G C 0.683 175.588 174.900 0.009 0.000 0.977 15 G CA 0.091 45.202 45.100 0.018 0.000 0.659 15 G HN 0.903 nan 8.290 nan 0.000 0.533 16 G N -0.917 107.887 108.800 0.006 0.000 2.535 16 G HA2 0.632 4.591 3.960 -0.001 0.000 0.282 16 G HA3 0.632 4.591 3.960 -0.001 0.000 0.282 16 G C -0.039 174.846 174.900 -0.026 0.000 1.350 16 G CA 0.592 45.686 45.100 -0.009 0.000 1.039 16 G HN 0.899 nan 8.290 nan 0.000 0.509 17 S N -1.526 114.146 115.700 -0.046 0.000 2.570 17 S HA 0.731 5.200 4.470 -0.001 0.000 0.286 17 S C -1.012 173.524 174.600 -0.106 0.000 1.099 17 S CA -0.367 57.785 58.200 -0.079 0.000 0.913 17 S CB 1.831 64.989 63.200 -0.070 0.000 1.085 17 S HN 0.677 nan 8.310 nan 0.000 0.480 18 L N 1.335 122.461 121.223 -0.162 0.000 2.622 18 L HA 0.620 4.959 4.340 -0.001 0.000 0.258 18 L C -1.868 174.862 176.870 -0.234 0.000 0.996 18 L CA -0.436 54.297 54.840 -0.180 0.000 0.858 18 L CB 1.861 43.802 42.059 -0.196 0.000 1.449 18 L HN 0.549 nan 8.230 nan 0.000 0.411 19 K N 3.373 123.654 120.400 -0.198 0.000 2.463 19 K HA 0.557 4.876 4.320 -0.001 0.000 0.255 19 K C -1.775 174.708 176.600 -0.196 0.000 0.942 19 K CA -0.554 55.613 56.287 -0.201 0.000 0.814 19 K CB 1.398 33.831 32.500 -0.112 0.000 1.122 19 K HN 0.621 nan 8.250 nan 0.000 0.425 20 L N 2.310 123.337 121.223 -0.327 0.000 2.360 20 L HA 0.470 4.809 4.340 -0.001 0.000 0.271 20 L C 0.157 176.955 176.870 -0.120 0.000 1.057 20 L CA -0.552 54.081 54.840 -0.345 0.000 0.803 20 L CB 1.794 43.368 42.059 -0.808 0.000 1.207 20 L HN 0.771 nan 8.230 nan 0.000 0.445 21 S N 0.517 116.259 115.700 0.070 0.000 2.556 21 S HA 0.552 5.022 4.470 -0.001 0.000 0.271 21 S C -1.241 173.471 174.600 0.186 0.000 1.135 21 S CA -0.837 57.422 58.200 0.098 0.000 0.858 21 S CB 1.849 65.034 63.200 -0.026 0.000 1.114 21 S HN 0.683 nan 8.310 nan 0.000 0.468 22 c N 2.216 120.830 118.600 0.024 0.000 2.441 22 c HA 0.861 5.431 4.570 -0.001 0.000 0.318 22 c C 0.200 174.172 174.090 -0.197 0.000 1.222 22 c CA 0.021 56.318 56.329 -0.054 0.000 1.474 22 c CB 0.107 42.533 42.510 -0.139 0.000 2.125 22 c HN 1.245 nan 8.230 nan 0.000 0.479 23 A N 4.717 127.440 122.820 -0.162 0.000 2.294 23 A HA 0.710 5.030 4.320 -0.001 0.000 0.316 23 A C 0.280 177.724 177.584 -0.234 0.000 1.359 23 A CA -0.007 51.899 52.037 -0.218 0.000 0.956 23 A CB 0.174 19.087 19.000 -0.146 0.000 1.155 23 A HN 1.612 nan 8.150 nan 0.000 0.544 24 A N 2.521 125.098 122.820 -0.405 0.000 2.328 24 A HA 0.686 5.006 4.320 -0.001 0.000 0.284 24 A C 0.413 177.721 177.584 -0.460 0.000 1.160 24 A CA 0.131 51.933 52.037 -0.392 0.000 0.818 24 A CB 0.429 19.043 19.000 -0.642 0.000 1.087 24 A HN 1.414 nan 8.150 nan 0.000 0.504 25 S N 1.183 116.690 115.700 -0.322 0.000 2.588 25 S HA 0.648 5.118 4.470 -0.001 0.000 0.275 25 S C 0.606 175.084 174.600 -0.203 0.000 1.130 25 S CA 0.658 58.681 58.200 -0.295 0.000 0.855 25 S CB 1.206 64.311 63.200 -0.157 0.000 1.116 25 S HN 2.580 nan 8.310 nan 0.000 0.472 26 G N 1.169 109.864 108.800 -0.174 0.000 2.162 26 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.260 26 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.260 26 G C -0.124 174.793 174.900 0.029 0.000 0.976 26 G CA 0.893 45.963 45.100 -0.051 0.000 0.655 26 G HN 1.803 nan 8.290 nan 0.000 0.533 27 F N -2.631 117.255 119.950 -0.108 0.000 2.678 27 F HA 0.706 5.232 4.527 -0.001 0.000 0.308 27 F C -0.155 175.641 175.800 -0.007 0.000 1.118 27 F CA -0.871 57.067 58.000 -0.104 0.000 0.959 27 F CB 0.994 39.833 39.000 -0.268 0.000 1.305 27 F HN 0.196 nan 8.300 nan 0.000 0.443 28 T N 3.406 118.068 114.554 0.179 0.000 3.121 28 T HA 0.048 4.398 4.350 -0.001 0.000 0.256 28 T C 0.907 175.796 174.700 0.316 0.000 0.942 28 T CA 0.101 62.304 62.100 0.172 0.000 1.158 28 T CB -1.020 67.971 68.868 0.204 0.000 0.963 28 T HN 0.595 nan 8.240 nan 0.000 0.660 29 F N 4.346 124.218 119.950 -0.129 0.000 2.111 29 F HA -0.183 4.343 4.527 -0.001 0.000 0.300 29 F C 2.515 178.437 175.800 0.203 0.000 1.088 29 F CA 2.297 60.287 58.000 -0.017 0.000 1.243 29 F CB -0.636 38.221 39.000 -0.239 0.000 0.996 29 F HN 0.658 nan 8.300 nan 0.000 0.483 30 S N -1.540 114.233 115.700 0.121 0.000 2.547 30 S HA -0.094 4.376 4.470 -0.001 0.000 0.235 30 S C 1.778 176.400 174.600 0.036 0.000 0.980 30 S CA 1.220 59.431 58.200 0.018 0.000 0.941 30 S CB -0.591 62.652 63.200 0.071 0.000 0.763 30 S HN 0.347 nan 8.310 nan 0.000 0.532 31 S N -0.301 115.499 115.700 0.166 0.000 2.503 31 S HA 0.350 4.820 4.470 -0.001 0.000 0.215 31 S C -0.467 174.101 174.600 -0.053 0.000 1.003 31 S CA -0.273 57.971 58.200 0.073 0.000 0.910 31 S CB -0.025 63.221 63.200 0.076 0.000 0.790 31 S HN 0.633 nan 8.310 nan 0.000 0.514 32 Y N 0.987 121.282 120.300 -0.009 0.000 2.528 32 Y HA 0.663 5.213 4.550 -0.001 0.000 0.335 32 Y C 0.807 176.684 175.900 -0.038 0.000 1.093 32 Y CA -1.657 56.440 58.100 -0.005 0.000 1.134 32 Y CB 0.354 38.818 38.460 0.007 0.000 1.253 32 Y HN 0.020 nan 8.280 nan 0.000 0.478 33 G N 2.136 111.065 108.800 0.215 0.000 2.420 33 G HA2 0.527 4.487 3.960 -0.001 0.000 0.284 33 G HA3 0.527 4.487 3.960 -0.001 0.000 0.284 33 G C -0.608 174.440 174.900 0.246 0.000 1.177 33 G CA -0.610 44.628 45.100 0.230 0.000 0.841 33 G HN 0.300 nan 8.290 nan 0.000 0.527 34 M N 0.456 120.152 119.600 0.161 0.000 2.724 34 M HA 0.683 5.163 4.480 -0.001 0.000 0.310 34 M C 0.222 176.549 176.300 0.045 0.000 1.217 34 M CA -0.918 54.407 55.300 0.041 0.000 0.894 34 M CB 1.660 34.288 32.600 0.048 0.000 1.719 34 M HN 0.785 nan 8.290 nan 0.000 0.479 35 S N -0.453 115.162 115.700 -0.143 0.000 2.587 35 S HA 0.700 5.170 4.470 -0.001 0.000 0.269 35 S C -2.404 172.003 174.600 -0.321 0.000 1.154 35 S CA -0.948 57.225 58.200 -0.046 0.000 0.824 35 S CB 1.015 64.367 63.200 0.253 0.000 1.118 35 S HN 0.632 nan 8.310 nan 0.000 0.462 36 W N 0.824 122.136 121.300 0.020 0.000 2.573 36 W HA 0.729 5.388 4.660 -0.001 0.000 0.326 36 W C -0.862 175.651 176.519 -0.010 0.000 1.049 36 W CA -0.545 56.818 57.345 0.030 0.000 1.220 36 W CB 2.037 31.573 29.460 0.127 0.000 1.373 36 W HN 0.616 nan 8.180 nan 0.000 0.507 37 V N 3.753 123.779 119.914 0.188 0.000 2.638 37 V HA 0.577 4.697 4.120 -0.001 0.000 0.306 37 V C -0.189 176.034 176.094 0.214 0.000 1.052 37 V CA -1.371 61.001 62.300 0.119 0.000 0.885 37 V CB 1.587 33.337 31.823 -0.122 0.000 0.999 37 V HN 0.612 nan 8.190 nan 0.000 0.424 38 R N 3.056 123.579 120.500 0.038 0.000 2.828 38 R HA 0.862 5.201 4.340 -0.001 0.000 0.264 38 R C -0.872 175.429 176.300 0.001 0.000 1.022 38 R CA -0.899 55.057 56.100 -0.241 0.000 1.021 38 R CB 2.105 31.884 30.300 -0.868 0.000 1.163 38 R HN 0.672 nan 8.270 nan 0.000 0.494 39 Q N 1.328 121.123 119.800 -0.008 0.000 2.263 39 Q HA 0.264 4.604 4.340 -0.001 0.000 0.266 39 Q C -1.594 174.428 176.000 0.038 0.000 1.002 39 Q CA -0.616 55.239 55.803 0.086 0.000 0.790 39 Q CB 2.312 31.194 28.738 0.240 0.000 1.272 39 Q HN 0.884 nan 8.270 nan 0.000 0.435 40 T N 0.586 115.161 114.554 0.036 0.000 2.895 40 T HA 0.541 4.890 4.350 -0.001 0.000 0.283 40 T C -1.764 172.963 174.700 0.046 0.000 1.014 40 T CA -1.677 60.447 62.100 0.040 0.000 1.037 40 T CB 1.486 70.379 68.868 0.042 0.000 1.006 40 T HN 0.480 nan 8.240 nan 0.000 0.468 41 P HA -0.051 nan 4.420 nan 0.000 0.223 41 P C 0.712 178.036 177.300 0.041 0.000 1.151 41 P CA 1.033 64.158 63.100 0.043 0.000 0.787 41 P CB 0.162 31.889 31.700 0.045 0.000 0.788 42 D N -0.475 119.951 120.400 0.044 0.000 2.360 42 D HA 0.014 4.653 4.640 -0.001 0.000 0.210 42 D C 0.914 177.238 176.300 0.039 0.000 1.047 42 D CA 0.148 54.173 54.000 0.041 0.000 0.854 42 D CB 0.126 40.952 40.800 0.043 0.000 0.936 42 D HN 0.216 nan 8.370 nan 0.000 0.514 43 K N 0.658 121.083 120.400 0.042 0.000 2.761 43 K HA 0.305 4.624 4.320 -0.001 0.000 0.196 43 K C 0.721 177.350 176.600 0.049 0.000 1.134 43 K CA 0.068 56.381 56.287 0.044 0.000 1.082 43 K CB 1.850 34.379 32.500 0.047 0.000 0.768 43 K HN 0.139 nan 8.250 nan 0.000 0.475 44 G N 1.944 110.771 108.800 0.044 0.000 2.582 44 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.300 44 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.300 44 G C -0.049 174.889 174.900 0.064 0.000 1.300 44 G CA -0.188 44.939 45.100 0.046 0.000 0.959 44 G HN 0.171 nan 8.290 nan 0.000 0.548 45 L N 0.797 122.064 121.223 0.074 0.000 2.436 45 L HA 0.614 4.953 4.340 -0.001 0.000 0.265 45 L C 0.669 177.625 176.870 0.144 0.000 1.168 45 L CA 0.305 55.214 54.840 0.116 0.000 0.815 45 L CB 1.201 43.333 42.059 0.121 0.000 1.109 45 L HN 0.857 nan 8.230 nan 0.000 0.462 46 E N 1.634 121.938 120.200 0.174 0.000 2.428 46 E HA 0.056 4.405 4.350 -0.001 0.000 0.307 46 E C -1.613 175.146 176.600 0.265 0.000 0.902 46 E CA -0.737 55.785 56.400 0.204 0.000 0.799 46 E CB 0.681 30.460 29.700 0.131 0.000 1.351 46 E HN 0.483 nan 8.360 nan 0.000 0.392 47 W N 6.256 127.655 121.300 0.166 0.000 2.443 47 W HA 0.090 4.750 4.660 -0.001 0.000 0.335 47 W C -0.227 176.421 176.519 0.214 0.000 1.382 47 W CA 0.361 57.834 57.345 0.214 0.000 1.305 47 W CB 0.848 30.480 29.460 0.286 0.000 1.283 47 W HN 0.439 nan 8.180 nan 0.000 0.567 48 V N 5.503 125.283 119.914 -0.224 0.000 3.085 48 V HA 0.452 4.572 4.120 -0.001 0.000 0.245 48 V C 0.878 176.685 176.094 -0.478 0.000 1.114 48 V CA 0.907 63.092 62.300 -0.192 0.000 1.108 48 V CB -0.826 31.131 31.823 0.223 0.000 0.798 48 V HN 0.801 nan 8.190 nan 0.000 0.471 49 A N -1.310 121.052 122.820 -0.763 0.000 2.550 49 A HA 0.638 4.957 4.320 -0.001 0.000 0.295 49 A C -0.695 176.828 177.584 -0.102 0.000 1.001 49 A CA -0.216 51.464 52.037 -0.595 0.000 0.660 49 A CB 0.999 19.910 19.000 -0.149 0.000 1.308 49 A HN -0.011 nan 8.150 nan 0.000 0.426 50 T N 0.760 115.392 114.554 0.131 0.000 2.883 50 T HA 0.756 5.106 4.350 -0.001 0.000 0.301 50 T C -1.128 173.703 174.700 0.217 0.000 1.158 50 T CA -0.281 62.094 62.100 0.459 0.000 1.007 50 T CB 1.537 70.989 68.868 0.972 0.000 1.186 50 T HN 1.011 nan 8.240 nan 0.000 0.499 51 I N 1.799 122.509 120.570 0.234 0.000 2.722 51 I HA 0.493 4.663 4.170 -0.001 0.000 0.295 51 I C 0.028 176.234 176.117 0.150 0.000 1.161 51 I CA -0.600 60.762 61.300 0.103 0.000 1.032 51 I CB 2.083 40.136 38.000 0.089 0.000 1.244 51 I HN 0.829 nan 8.210 nan 0.000 0.421 52 S N 3.763 119.522 115.700 0.099 0.000 2.614 52 S HA 0.244 4.714 4.470 -0.001 0.000 0.265 52 S C 1.036 175.659 174.600 0.039 0.000 1.303 52 S CA -0.273 57.997 58.200 0.118 0.000 1.000 52 S CB 1.559 64.853 63.200 0.156 0.000 0.935 52 S HN 0.690 nan 8.310 nan 0.000 0.551 53 S N 1.661 117.375 115.700 0.024 0.000 2.369 53 S HA -0.095 4.374 4.470 -0.001 0.000 0.225 53 S C 1.903 176.473 174.600 -0.051 0.000 1.043 53 S CA 1.687 59.867 58.200 -0.034 0.000 1.074 53 S CB -1.214 61.971 63.200 -0.024 0.000 0.962 53 S HN 1.012 nan 8.310 nan 0.000 0.433 54 G N -0.515 108.260 108.800 -0.041 0.000 2.920 54 G HA2 0.365 4.325 3.960 -0.001 0.000 0.208 54 G HA3 0.365 4.325 3.960 -0.001 0.000 0.208 54 G C 0.977 175.844 174.900 -0.055 0.000 1.159 54 G CA 0.429 45.499 45.100 -0.049 0.000 0.784 54 G HN 0.900 nan 8.290 nan 0.000 0.535 55 G N -0.099 108.674 108.800 -0.045 0.000 2.180 55 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.263 55 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.263 55 G C 1.406 176.258 174.900 -0.080 0.000 0.989 55 G CA 0.962 46.044 45.100 -0.030 0.000 0.692 55 G HN 0.479 nan 8.290 nan 0.000 0.526 56 S N -1.259 114.328 115.700 -0.189 0.000 2.436 56 S HA 0.195 4.664 4.470 -0.001 0.000 0.228 56 S C 0.699 175.100 174.600 -0.331 0.000 1.014 56 S CA 0.624 58.636 58.200 -0.314 0.000 0.950 56 S CB 0.045 62.940 63.200 -0.509 0.000 0.784 56 S HN 0.596 nan 8.310 nan 0.000 0.504 57 Y N 1.396 121.639 120.300 -0.094 0.000 2.393 57 Y HA 0.505 5.054 4.550 -0.001 0.000 0.341 57 Y C 0.417 176.041 175.900 -0.461 0.000 0.988 57 Y CA -1.055 56.905 58.100 -0.232 0.000 1.078 57 Y CB 1.723 40.075 38.460 -0.181 0.000 1.203 57 Y HN -0.075 nan 8.280 nan 0.000 0.453 58 T N -0.536 113.777 114.554 -0.401 0.000 2.900 58 T HA 0.700 5.050 4.350 -0.001 0.000 0.295 58 T C -1.495 172.850 174.700 -0.592 0.000 1.044 58 T CA -0.898 60.915 62.100 -0.478 0.000 0.995 58 T CB 1.107 69.894 68.868 -0.134 0.000 1.072 58 T HN 0.461 nan 8.240 nan 0.000 0.473 59 Y N 0.771 121.071 120.300 0.001 0.000 2.421 59 Y HA 0.677 5.227 4.550 -0.001 0.000 0.339 59 Y C -1.119 174.762 175.900 -0.032 0.000 0.996 59 Y CA -1.308 56.905 58.100 0.188 0.000 1.046 59 Y CB 1.564 40.265 38.460 0.401 0.000 1.226 59 Y HN 0.677 nan 8.280 nan 0.000 0.445 60 Y N 2.285 122.756 120.300 0.285 0.000 2.570 60 Y HA 0.666 5.216 4.550 -0.001 0.000 0.345 60 Y C -2.440 173.491 175.900 0.052 0.000 1.014 60 Y CA -2.983 55.075 58.100 -0.069 0.000 1.063 60 Y CB 1.374 39.820 38.460 -0.023 0.000 1.272 60 Y HN 0.339 nan 8.280 nan 0.000 0.477 61 P HA 0.161 nan 4.420 nan 0.000 0.282 61 P C -0.307 177.081 177.300 0.146 0.000 1.287 61 P CA -0.195 63.060 63.100 0.258 0.000 0.792 61 P CB 1.516 33.352 31.700 0.227 0.000 1.163 62 D N -0.272 120.205 120.400 0.127 0.000 2.123 62 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 62 D C 1.335 177.637 176.300 0.004 0.000 0.976 62 D CA 1.415 55.454 54.000 0.065 0.000 0.831 62 D CB -0.692 40.148 40.800 0.066 0.000 0.974 62 D HN 0.603 nan 8.370 nan 0.000 0.469 63 N N 0.069 118.766 118.700 -0.005 0.000 2.627 63 N HA -0.037 4.703 4.740 -0.001 0.000 0.196 63 N C 0.989 176.406 175.510 -0.156 0.000 1.268 63 N CA 0.163 53.182 53.050 -0.053 0.000 0.904 63 N CB 0.541 39.011 38.487 -0.028 0.000 1.016 63 N HN -0.044 nan 8.380 nan 0.000 0.448 64 V N -0.838 118.962 119.914 -0.189 0.000 3.193 64 V HA 0.067 4.186 4.120 -0.001 0.000 0.237 64 V C 0.493 176.423 176.094 -0.274 0.000 1.447 64 V CA -0.315 61.745 62.300 -0.399 0.000 1.227 64 V CB 0.151 31.651 31.823 -0.537 0.000 1.040 64 V HN 0.199 nan 8.190 nan 0.000 0.458 65 K N 0.681 120.987 120.400 -0.157 0.000 2.578 65 K HA 0.176 4.495 4.320 -0.001 0.000 0.279 65 K C 1.245 177.734 176.600 -0.186 0.000 0.983 65 K CA 1.596 57.762 56.287 -0.202 0.000 1.078 65 K CB 0.137 32.593 32.500 -0.074 0.000 0.852 65 K HN 0.529 nan 8.250 nan 0.000 0.490 66 G N 3.540 112.195 108.800 -0.242 0.000 3.079 66 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.214 66 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.214 66 G C 1.090 175.942 174.900 -0.081 0.000 1.335 66 G CA 0.346 45.364 45.100 -0.136 0.000 0.822 66 G HN 0.654 nan 8.290 nan 0.000 0.545 67 R N -0.381 120.101 120.500 -0.031 0.000 2.062 67 R HA 0.232 4.572 4.340 -0.001 0.000 0.229 67 R C 0.613 177.087 176.300 0.290 0.000 1.128 67 R CA 0.974 57.141 56.100 0.113 0.000 0.960 67 R CB -0.141 30.248 30.300 0.149 0.000 0.855 67 R HN 0.306 nan 8.270 nan 0.000 0.432 68 F N 0.781 120.660 119.950 -0.117 0.000 2.394 68 F HA 0.255 4.782 4.527 -0.001 0.000 0.340 68 F C 0.255 176.025 175.800 -0.050 0.000 1.105 68 F CA -0.659 57.310 58.000 -0.052 0.000 1.124 68 F CB 1.640 40.679 39.000 0.064 0.000 1.145 68 F HN -0.260 nan 8.300 nan 0.000 0.505 69 T N 5.309 119.986 114.554 0.206 0.000 2.864 69 T HA 0.434 4.783 4.350 -0.001 0.000 0.299 69 T C -0.235 174.628 174.700 0.271 0.000 1.011 69 T CA -0.392 61.856 62.100 0.246 0.000 0.975 69 T CB 0.903 69.822 68.868 0.084 0.000 0.962 69 T HN 0.480 nan 8.240 nan 0.000 0.448 70 I N 3.354 124.165 120.570 0.402 0.000 2.677 70 I HA 0.738 4.907 4.170 -0.001 0.000 0.305 70 I C -0.029 176.221 176.117 0.221 0.000 0.988 70 I CA 0.153 61.600 61.300 0.245 0.000 1.260 70 I CB 0.957 39.051 38.000 0.157 0.000 1.410 70 I HN 0.819 nan 8.210 nan 0.000 0.523 71 S N 5.498 121.353 115.700 0.258 0.000 2.643 71 S HA 0.653 5.123 4.470 -0.001 0.000 0.266 71 S C -1.055 173.749 174.600 0.340 0.000 1.130 71 S CA -1.131 57.213 58.200 0.240 0.000 0.817 71 S CB 1.780 65.092 63.200 0.187 0.000 1.107 71 S HN 0.978 nan 8.310 nan 0.000 0.471 72 R N -0.276 120.411 120.500 0.310 0.000 2.766 72 R HA 0.799 5.138 4.340 -0.001 0.000 0.270 72 R C -2.238 174.275 176.300 0.355 0.000 1.035 72 R CA -0.841 55.491 56.100 0.387 0.000 0.911 72 R CB 1.075 31.573 30.300 0.330 0.000 1.243 72 R HN 0.571 nan 8.270 nan 0.000 0.460 73 D N 0.124 120.760 120.400 0.393 0.000 2.358 73 D HA 0.235 4.874 4.640 -0.001 0.000 0.253 73 D C -0.554 175.933 176.300 0.312 0.000 1.288 73 D CA -0.484 53.689 54.000 0.289 0.000 0.950 73 D CB 1.144 42.110 40.800 0.276 0.000 1.197 73 D HN 0.572 nan 8.370 nan 0.000 0.550 74 N N 1.811 120.682 118.700 0.286 0.000 2.396 74 N HA -0.076 4.664 4.740 -0.001 0.000 0.180 74 N C 1.546 177.173 175.510 0.195 0.000 1.028 74 N CA 0.706 53.949 53.050 0.322 0.000 0.893 74 N CB 0.281 38.877 38.487 0.182 0.000 0.967 74 N HN 0.510 nan 8.380 nan 0.000 0.440 75 A N 0.797 123.691 122.820 0.123 0.000 1.930 75 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 75 A C 2.109 179.714 177.584 0.034 0.000 1.175 75 A CA 1.390 53.468 52.037 0.067 0.000 0.627 75 A CB -0.056 18.977 19.000 0.054 0.000 0.815 75 A HN 0.006 nan 8.150 nan 0.000 0.443 76 K N -0.907 119.511 120.400 0.030 0.000 2.367 76 K HA 0.152 4.472 4.320 -0.001 0.000 0.194 76 K C -0.139 176.359 176.600 -0.170 0.000 1.027 76 K CA 0.350 56.615 56.287 -0.037 0.000 1.075 76 K CB -0.271 32.234 32.500 0.008 0.000 0.845 76 K HN 0.652 nan 8.250 nan 0.000 0.529 77 N N -0.209 118.347 118.700 -0.240 0.000 2.780 77 N HA -0.145 4.595 4.740 -0.001 0.000 0.248 77 N C -1.191 173.656 175.510 -1.104 0.000 1.102 77 N CA 0.733 53.272 53.050 -0.852 0.000 0.697 77 N CB -1.240 36.863 38.487 -0.640 0.000 1.028 77 N HN 0.030 nan 8.380 nan 0.000 0.554 78 T N 0.591 114.778 114.554 -0.611 0.000 2.863 78 T HA 0.637 4.987 4.350 -0.001 0.000 0.285 78 T C -0.500 174.036 174.700 -0.274 0.000 1.009 78 T CA -0.589 61.214 62.100 -0.494 0.000 0.989 78 T CB 2.425 71.046 68.868 -0.411 0.000 1.004 78 T HN 0.188 nan 8.240 nan 0.000 0.455 79 L N 2.828 123.887 121.223 -0.273 0.000 2.334 79 L HA 0.750 5.089 4.340 -0.001 0.000 0.273 79 L C -1.832 174.976 176.870 -0.104 0.000 1.013 79 L CA -0.558 54.313 54.840 0.052 0.000 0.816 79 L CB 1.018 43.189 42.059 0.187 0.000 1.278 79 L HN 0.644 nan 8.230 nan 0.000 0.431 80 Y N 4.235 124.764 120.300 0.381 0.000 2.545 80 Y HA 0.710 5.259 4.550 -0.001 0.000 0.348 80 Y C -0.470 175.488 175.900 0.096 0.000 1.002 80 Y CA -0.721 57.515 58.100 0.226 0.000 1.039 80 Y CB 1.998 40.512 38.460 0.090 0.000 1.271 80 Y HN 0.652 nan 8.280 nan 0.000 0.467 81 L N 1.244 122.389 121.223 -0.130 0.000 2.218 81 L HA 0.842 5.182 4.340 -0.001 0.000 0.243 81 L C -2.146 174.469 176.870 -0.425 0.000 1.132 81 L CA -0.961 53.590 54.840 -0.481 0.000 1.052 81 L CB 2.038 43.297 42.059 -1.334 0.000 1.599 81 L HN 0.503 nan 8.230 nan 0.000 0.468 82 L N 0.751 122.013 121.223 0.065 0.000 2.643 82 L HA 0.510 4.850 4.340 -0.001 0.000 0.256 82 L C -1.210 175.708 176.870 0.080 0.000 0.931 82 L CA -0.404 54.489 54.840 0.088 0.000 0.895 82 L CB 2.086 44.172 42.059 0.045 0.000 1.430 82 L HN 0.625 nan 8.230 nan 0.000 0.419 83 K N 0.446 120.907 120.400 0.101 0.000 2.350 83 K HA 0.596 4.916 4.320 -0.001 0.000 0.241 83 K C 0.646 177.301 176.600 0.091 0.000 0.994 83 K CA -0.647 55.688 56.287 0.080 0.000 0.839 83 K CB 1.959 34.498 32.500 0.066 0.000 1.244 83 K HN 0.477 nan 8.250 nan 0.000 0.443 84 S N 0.935 116.681 115.700 0.076 0.000 2.419 84 S HA -0.122 4.348 4.470 -0.001 0.000 0.233 84 S C 1.005 175.661 174.600 0.093 0.000 1.016 84 S CA 1.359 59.610 58.200 0.084 0.000 0.974 84 S CB -0.157 63.082 63.200 0.065 0.000 0.786 84 S HN 0.495 nan 8.310 nan 0.000 0.492 85 E N 1.160 121.410 120.200 0.084 0.000 2.482 85 E HA 0.031 4.381 4.350 -0.001 0.000 0.196 85 E C 0.849 177.517 176.600 0.113 0.000 1.047 85 E CA 0.346 56.796 56.400 0.083 0.000 0.869 85 E CB -0.122 29.614 29.700 0.059 0.000 0.836 85 E HN 0.341 nan 8.360 nan 0.000 0.520 86 D N -0.142 120.350 120.400 0.154 0.000 2.339 86 D HA 0.001 4.641 4.640 -0.001 0.000 0.217 86 D C -0.166 176.312 176.300 0.296 0.000 1.050 86 D CA 0.342 54.495 54.000 0.254 0.000 0.856 86 D CB 0.211 41.189 40.800 0.296 0.000 0.922 86 D HN 0.013 nan 8.370 nan 0.000 0.518 87 T N 1.571 116.246 114.554 0.202 0.000 2.784 87 T HA 0.458 4.807 4.350 -0.001 0.000 0.291 87 T C 0.242 175.042 174.700 0.166 0.000 0.942 87 T CA -0.018 62.197 62.100 0.191 0.000 1.161 87 T CB 0.889 69.846 68.868 0.148 0.000 0.885 87 T HN 0.127 nan 8.240 nan 0.000 0.534 88 A N 3.877 126.818 122.820 0.202 0.000 2.438 88 A HA 0.689 5.009 4.320 -0.001 0.000 0.301 88 A C -1.333 176.303 177.584 0.087 0.000 1.101 88 A CA -0.945 51.130 52.037 0.065 0.000 0.621 88 A CB 1.000 19.936 19.000 -0.107 0.000 1.350 88 A HN 0.702 nan 8.150 nan 0.000 0.496 89 M N 1.071 120.645 119.600 -0.043 0.000 2.129 89 M HA 0.614 5.093 4.480 -0.001 0.000 0.348 89 M C -1.879 174.294 176.300 -0.212 0.000 1.116 89 M CA -0.267 54.990 55.300 -0.071 0.000 1.022 89 M CB 0.545 33.060 32.600 -0.141 0.000 1.599 89 M HN 0.591 nan 8.290 nan 0.000 0.449 90 Y N 4.211 124.438 120.300 -0.123 0.000 2.326 90 Y HA 0.377 4.926 4.550 -0.001 0.000 0.337 90 Y C -1.149 174.730 175.900 -0.034 0.000 1.023 90 Y CA -0.187 57.935 58.100 0.037 0.000 1.143 90 Y CB 0.715 39.262 38.460 0.145 0.000 1.183 90 Y HN 0.484 nan 8.280 nan 0.000 0.485 91 Y N 1.478 121.986 120.300 0.346 0.000 2.360 91 Y HA 0.392 4.941 4.550 -0.001 0.000 0.337 91 Y C 0.077 175.922 175.900 -0.091 0.000 1.039 91 Y CA -0.913 57.297 58.100 0.185 0.000 1.109 91 Y CB 1.345 39.942 38.460 0.228 0.000 1.201 91 Y HN 0.621 nan 8.280 nan 0.000 0.458 92 c N 3.829 122.322 118.600 -0.179 0.000 2.415 92 c HA 0.876 5.446 4.570 -0.001 0.000 0.369 92 c C 0.051 173.857 174.090 -0.475 0.000 1.279 92 c CA -0.238 55.648 56.329 -0.738 0.000 1.886 92 c CB -1.732 40.412 42.510 -0.610 0.000 2.468 92 c HN 0.846 nan 8.230 nan 0.000 0.553 93 A N 6.376 128.830 122.820 -0.610 0.000 2.475 93 A HA 0.800 5.120 4.320 -0.001 0.000 0.301 93 A C -0.795 176.538 177.584 -0.418 0.000 1.059 93 A CA -0.666 50.981 52.037 -0.650 0.000 0.710 93 A CB 1.069 19.311 19.000 -1.263 0.000 1.288 93 A HN 0.945 nan 8.150 nan 0.000 0.408 94 R N 1.264 121.588 120.500 -0.293 0.000 2.474 94 R HA 0.463 4.803 4.340 -0.001 0.000 0.295 94 R C -1.023 175.228 176.300 -0.082 0.000 0.980 94 R CA -0.583 55.410 56.100 -0.178 0.000 0.934 94 R CB 0.616 30.770 30.300 -0.243 0.000 1.101 94 R HN 0.891 nan 8.270 nan 0.000 0.469 95 H N 2.167 121.287 119.070 0.082 0.000 2.487 95 H HA 0.027 4.582 4.556 -0.001 0.000 0.333 95 H C 0.347 175.765 175.328 0.149 0.000 1.114 95 H CA -0.301 55.775 56.048 0.047 0.000 1.310 95 H CB 1.952 31.724 29.762 0.017 0.000 1.462 95 H HN 0.648 nan 8.280 nan 0.000 0.516 96 E N 1.835 122.172 120.200 0.228 0.000 2.502 96 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 96 E C -0.294 176.349 176.600 0.071 0.000 1.062 96 E CA 0.214 56.751 56.400 0.228 0.000 0.867 96 E CB 0.360 30.139 29.700 0.131 0.000 0.888 96 E HN 0.609 nan 8.360 nan 0.000 0.510 97 D N -1.932 118.488 120.400 0.033 0.000 2.350 97 D HA 0.204 4.844 4.640 -0.001 0.000 0.238 97 D C 0.912 177.157 176.300 -0.091 0.000 0.989 97 D CA -0.192 53.758 54.000 -0.083 0.000 0.921 97 D CB 1.714 42.449 40.800 -0.108 0.000 1.297 97 D HN 0.031 nan 8.370 nan 0.000 0.490 98 G N 1.535 110.259 108.800 -0.127 0.000 2.470 98 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.220 98 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.220 98 G C 1.113 176.017 174.900 0.006 0.000 1.121 98 G CA 0.478 45.526 45.100 -0.088 0.000 0.766 98 G HN 0.501 nan 8.290 nan 0.000 0.553 99 N N -1.173 117.528 118.700 0.002 0.000 2.171 99 N HA 0.254 4.993 4.740 -0.001 0.000 0.212 99 N C -0.886 174.586 175.510 -0.063 0.000 1.184 99 N CA -0.241 52.846 53.050 0.063 0.000 0.888 99 N CB 0.595 39.127 38.487 0.075 0.000 1.038 99 N HN 0.203 nan 8.380 nan 0.000 0.517 100 F N -0.097 119.912 119.950 0.098 0.000 2.496 100 F HA 0.264 4.790 4.527 -0.001 0.000 0.341 100 F C 0.329 176.165 175.800 0.060 0.000 1.134 100 F CA -1.085 56.903 58.000 -0.020 0.000 0.968 100 F CB 1.646 40.534 39.000 -0.188 0.000 1.205 100 F HN -0.052 nan 8.300 nan 0.000 0.436 101 D N 0.503 120.979 120.400 0.127 0.000 2.262 101 D HA -0.003 4.637 4.640 -0.001 0.000 0.212 101 D C -0.382 175.734 176.300 -0.306 0.000 0.964 101 D CA 0.933 54.902 54.000 -0.051 0.000 0.875 101 D CB 0.003 40.780 40.800 -0.039 0.000 0.996 101 D HN 0.307 nan 8.370 nan 0.000 0.497 102 Y N -1.267 119.048 120.300 0.026 0.000 2.446 102 Y HA 0.498 5.048 4.550 -0.001 0.000 0.345 102 Y C -1.061 174.800 175.900 -0.066 0.000 0.984 102 Y CA -1.210 56.915 58.100 0.042 0.000 1.058 102 Y CB 1.580 39.970 38.460 -0.117 0.000 1.220 102 Y HN -0.174 nan 8.280 nan 0.000 0.455 103 W N 1.068 122.385 121.300 0.028 0.000 2.785 103 W HA 0.674 5.333 4.660 -0.001 0.000 0.333 103 W C 0.354 176.903 176.519 0.051 0.000 1.062 103 W CA -1.237 56.094 57.345 -0.024 0.000 1.233 103 W CB 1.443 30.813 29.460 -0.150 0.000 1.413 103 W HN 0.700 nan 8.180 nan 0.000 0.489 104 G N 0.935 109.892 108.800 0.261 0.000 2.525 104 G HA2 0.120 4.080 3.960 -0.001 0.000 0.276 104 G HA3 0.120 4.080 3.960 -0.001 0.000 0.276 104 G C 0.397 175.479 174.900 0.303 0.000 1.388 104 G CA -0.177 45.051 45.100 0.214 0.000 1.050 104 G HN 0.444 nan 8.290 nan 0.000 0.520 105 Q N -0.330 119.599 119.800 0.215 0.000 2.392 105 Q HA 0.235 4.574 4.340 -0.001 0.000 0.203 105 Q C 1.144 177.254 176.000 0.183 0.000 0.917 105 Q CA 0.706 56.632 55.803 0.204 0.000 0.939 105 Q CB 0.525 29.330 28.738 0.112 0.000 1.063 105 Q HN 1.126 nan 8.270 nan 0.000 0.516 106 G N 1.029 109.891 108.800 0.103 0.000 2.705 106 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.686 106 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.686 106 G C -0.744 174.113 174.900 -0.071 0.000 1.285 106 G CA -0.085 44.894 45.100 -0.201 0.000 0.800 106 G HN 0.124 nan 8.290 nan 0.000 0.611 107 T N 0.368 114.889 114.554 -0.055 0.000 2.952 107 T HA 0.712 5.062 4.350 -0.001 0.000 0.305 107 T C 0.151 174.868 174.700 0.029 0.000 1.064 107 T CA 0.474 62.581 62.100 0.011 0.000 1.008 107 T CB 1.508 70.411 68.868 0.058 0.000 1.078 107 T HN 1.035 nan 8.240 nan 0.000 0.459 108 T N 4.676 119.238 114.554 0.013 0.000 2.845 108 T HA 0.612 4.962 4.350 -0.001 0.000 0.288 108 T C -0.749 173.980 174.700 0.049 0.000 0.980 108 T CA -0.463 61.662 62.100 0.043 0.000 1.071 108 T CB 0.888 69.757 68.868 0.002 0.000 0.941 108 T HN 0.494 nan 8.240 nan 0.000 0.487 109 L N 3.547 124.841 121.223 0.118 0.000 2.356 109 L HA 0.638 4.978 4.340 -0.001 0.000 0.277 109 L C -0.532 176.400 176.870 0.104 0.000 0.996 109 L CA -0.060 54.821 54.840 0.067 0.000 0.822 109 L CB 1.772 43.843 42.059 0.020 0.000 1.256 109 L HN 0.627 nan 8.230 nan 0.000 0.413 110 T N 4.156 118.754 114.554 0.074 0.000 2.824 110 T HA 0.635 4.984 4.350 -0.001 0.000 0.282 110 T C -0.906 173.868 174.700 0.124 0.000 0.993 110 T CA -0.481 61.685 62.100 0.110 0.000 0.967 110 T CB 1.736 70.660 68.868 0.094 0.000 0.960 110 T HN 0.312 nan 8.240 nan 0.000 0.441 111 V N 2.794 122.793 119.914 0.141 0.000 2.350 111 V HA 0.781 4.901 4.120 -0.001 0.000 0.285 111 V C -0.093 176.084 176.094 0.138 0.000 1.014 111 V CA -0.268 62.104 62.300 0.121 0.000 0.831 111 V CB 1.176 33.060 31.823 0.102 0.000 1.000 111 V HN 0.976 nan 8.190 nan 0.000 0.433 112 S N 2.766 118.549 115.700 0.138 0.000 2.611 112 S HA 0.441 4.911 4.470 -0.001 0.000 0.268 112 S C 0.690 175.306 174.600 0.027 0.000 1.156 112 S CA -0.030 58.232 58.200 0.103 0.000 0.817 112 S CB 2.282 65.606 63.200 0.207 0.000 1.122 112 S HN 0.517 nan 8.310 nan 0.000 0.466 113 S N 0.963 116.633 115.700 -0.050 0.000 2.486 113 S HA 0.359 4.829 4.470 -0.001 0.000 0.220 113 S C 0.877 175.379 174.600 -0.162 0.000 1.011 113 S CA 0.367 58.519 58.200 -0.079 0.000 0.921 113 S CB -0.145 63.009 63.200 -0.076 0.000 0.785 113 S HN 0.984 nan 8.310 nan 0.000 0.517 114 A N 2.342 124.960 122.820 -0.337 0.000 2.555 114 A HA 0.184 4.504 4.320 -0.001 0.000 0.233 114 A C 0.305 177.657 177.584 -0.386 0.000 1.060 114 A CA 0.387 52.050 52.037 -0.622 0.000 0.759 114 A CB 0.149 18.168 19.000 -1.636 0.000 0.995 114 A HN 0.357 nan 8.150 nan 0.000 0.506 115 K N 0.974 121.217 120.400 -0.262 0.000 2.123 115 K HA 0.401 4.721 4.320 -0.001 0.000 0.259 115 K C -0.300 176.356 176.600 0.093 0.000 0.960 115 K CA -0.494 55.766 56.287 -0.044 0.000 0.872 115 K CB 1.353 33.835 32.500 -0.030 0.000 1.079 115 K HN 0.686 nan 8.250 nan 0.000 0.440 116 T N 2.385 117.059 114.554 0.199 0.000 2.871 116 T HA 0.063 4.413 4.350 -0.001 0.000 0.296 116 T C -0.220 174.611 174.700 0.217 0.000 0.998 116 T CA 0.246 62.525 62.100 0.298 0.000 1.162 116 T CB 0.082 69.091 68.868 0.237 0.000 0.947 116 T HN 0.502 nan 8.240 nan 0.000 0.536 117 T N 5.585 120.288 114.554 0.247 0.000 2.928 117 T HA 0.465 4.815 4.350 -0.001 0.000 0.296 117 T C -2.706 172.012 174.700 0.030 0.000 1.000 117 T CA -1.417 60.757 62.100 0.125 0.000 0.989 117 T CB 2.037 70.960 68.868 0.092 0.000 1.005 117 T HN 0.300 nan 8.240 nan 0.000 0.442 118 P HA 0.336 nan 4.420 nan 0.000 0.274 118 P C -2.704 174.527 177.300 -0.116 0.000 1.237 118 P CA -1.522 61.509 63.100 -0.116 0.000 0.793 118 P CB 0.053 31.752 31.700 -0.002 0.000 0.977 119 P HA 0.187 nan 4.420 nan 0.000 0.280 119 P C -0.626 176.613 177.300 -0.100 0.000 1.272 119 P CA -0.366 62.703 63.100 -0.053 0.000 0.819 119 P CB 0.819 32.443 31.700 -0.127 0.000 1.122 120 S N -0.245 115.387 115.700 -0.113 0.000 2.525 120 S HA 0.422 4.891 4.470 -0.001 0.000 0.290 120 S C -0.186 174.146 174.600 -0.447 0.000 1.152 120 S CA -0.596 57.427 58.200 -0.294 0.000 1.072 120 S CB 0.898 63.919 63.200 -0.297 0.000 1.027 120 S HN 0.217 nan 8.310 nan 0.000 0.500 121 V N 3.903 123.496 119.914 -0.536 0.000 2.349 121 V HA 0.333 4.453 4.120 -0.001 0.000 0.284 121 V C -1.454 174.381 176.094 -0.431 0.000 1.014 121 V CA -0.626 61.430 62.300 -0.406 0.000 0.826 121 V CB 0.105 31.790 31.823 -0.232 0.000 1.009 121 V HN 0.852 nan 8.190 nan 0.000 0.431 122 Y N 6.559 126.874 120.300 0.025 0.000 2.335 122 Y HA 0.440 4.989 4.550 -0.001 0.000 0.339 122 Y C -1.910 174.021 175.900 0.052 0.000 0.987 122 Y CA -2.869 55.254 58.100 0.038 0.000 1.140 122 Y CB 1.712 40.199 38.460 0.045 0.000 1.173 122 Y HN 0.422 nan 8.280 nan 0.000 0.486 123 P HA 0.066 nan 4.420 nan 0.000 0.271 123 P C -0.841 176.564 177.300 0.175 0.000 1.216 123 P CA 0.161 63.361 63.100 0.166 0.000 0.771 123 P CB 1.347 33.138 31.700 0.152 0.000 0.864 124 L N 2.735 124.060 121.223 0.170 0.000 2.324 124 L HA 0.583 4.923 4.340 -0.001 0.000 0.274 124 L C 0.506 177.425 176.870 0.081 0.000 1.012 124 L CA -0.634 54.284 54.840 0.130 0.000 0.859 124 L CB 1.387 43.526 42.059 0.134 0.000 1.224 124 L HN 0.403 nan 8.230 nan 0.000 0.429 125 A N 4.936 127.809 122.820 0.089 0.000 2.322 125 A HA 0.971 5.291 4.320 -0.001 0.000 0.327 125 A C -2.585 175.049 177.584 0.084 0.000 1.134 125 A CA -1.437 50.646 52.037 0.076 0.000 0.831 125 A CB 0.937 20.074 19.000 0.228 0.000 1.288 125 A HN 0.433 nan 8.150 nan 0.000 0.472 126 P HA 0.449 nan 4.420 nan 0.000 0.288 126 P C 0.287 177.679 177.300 0.153 0.000 1.267 126 P CA -0.005 63.160 63.100 0.109 0.000 0.815 126 P CB 1.364 33.127 31.700 0.105 0.000 0.989 135 M N 1.585 121.192 119.600 0.012 0.000 2.284 135 M HA 0.800 5.280 4.480 -0.001 0.000 0.281 135 M C -0.991 175.304 176.300 -0.008 0.000 1.083 135 M CA -0.758 54.544 55.300 0.004 0.000 0.965 135 M CB 2.165 34.756 32.600 -0.015 0.000 1.717 135 M HN 0.127 nan 8.290 nan 0.000 0.479 136 V N 2.413 122.325 119.914 -0.004 0.000 3.003 136 V HA 0.564 4.683 4.120 -0.001 0.000 0.305 136 V C -0.418 175.591 176.094 -0.142 0.000 1.078 136 V CA 0.741 63.015 62.300 -0.042 0.000 1.083 136 V CB 1.744 33.574 31.823 0.011 0.000 1.039 136 V HN 1.020 nan 8.190 nan 0.000 0.481 137 T N 7.369 121.825 114.554 -0.163 0.000 2.815 137 T HA 0.552 4.902 4.350 -0.001 0.000 0.289 137 T C -0.496 174.050 174.700 -0.257 0.000 1.000 137 T CA -0.185 61.796 62.100 -0.198 0.000 0.958 137 T CB 0.683 69.492 68.868 -0.099 0.000 0.944 137 T HN 0.566 nan 8.240 nan 0.000 0.442 138 L N 2.141 123.137 121.223 -0.378 0.000 2.358 138 L HA 0.931 5.271 4.340 -0.001 0.000 0.268 138 L C 0.933 177.682 176.870 -0.202 0.000 1.032 138 L CA -0.765 53.857 54.840 -0.363 0.000 0.805 138 L CB 1.469 43.203 42.059 -0.543 0.000 1.253 138 L HN 0.709 nan 8.230 nan 0.000 0.452 139 G N -1.121 107.688 108.800 0.015 0.000 3.022 139 G HA2 0.601 4.560 3.960 -0.001 0.000 0.284 139 G HA3 0.601 4.560 3.960 -0.001 0.000 0.284 139 G C -2.024 173.137 174.900 0.436 0.000 1.375 139 G CA -0.446 44.797 45.100 0.238 0.000 0.902 139 G HN 0.721 nan 8.290 nan 0.000 0.538 140 c N -0.252 118.572 118.600 0.373 0.000 3.094 140 c HA 0.574 5.143 4.570 -0.001 0.000 0.414 140 c C -1.685 172.506 174.090 0.169 0.000 0.993 140 c CA -0.760 55.702 56.329 0.223 0.000 1.217 140 c CB 0.211 42.754 42.510 0.055 0.000 1.603 140 c HN 0.893 nan 8.230 nan 0.000 0.564 141 L N 6.857 128.172 121.223 0.152 0.000 2.280 141 L HA 0.758 5.098 4.340 -0.001 0.000 0.287 141 L C -0.541 176.389 176.870 0.101 0.000 1.023 141 L CA 0.020 54.960 54.840 0.166 0.000 0.819 141 L CB 1.576 43.777 42.059 0.237 0.000 1.212 141 L HN 0.581 nan 8.230 nan 0.000 0.420 142 V N 5.620 125.592 119.914 0.096 0.000 2.304 142 V HA 0.432 4.551 4.120 -0.001 0.000 0.269 142 V C 0.001 176.219 176.094 0.207 0.000 1.036 142 V CA -0.626 61.706 62.300 0.055 0.000 0.840 142 V CB 0.651 32.454 31.823 -0.033 0.000 1.036 142 V HN 0.768 nan 8.190 nan 0.000 0.466 143 K N 3.437 123.940 120.400 0.171 0.000 2.316 143 K HA 0.685 5.004 4.320 -0.001 0.000 0.251 143 K C 0.573 177.286 176.600 0.189 0.000 0.934 143 K CA 0.088 56.504 56.287 0.215 0.000 0.802 143 K CB 1.834 34.471 32.500 0.229 0.000 1.171 143 K HN 0.891 nan 8.250 nan 0.000 0.426 144 G N 3.170 112.052 108.800 0.137 0.000 2.324 144 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.292 144 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.292 144 G C -0.803 174.157 174.900 0.099 0.000 1.079 144 G CA 0.934 46.076 45.100 0.070 0.000 1.026 144 G HN 0.679 nan 8.290 nan 0.000 0.506 145 Y N -2.159 118.173 120.300 0.053 0.000 2.686 145 Y HA 0.915 5.465 4.550 -0.001 0.000 0.330 145 Y C -0.454 175.587 175.900 0.235 0.000 1.082 145 Y CA -3.119 54.984 58.100 0.005 0.000 1.158 145 Y CB 1.441 39.788 38.460 -0.188 0.000 1.333 145 Y HN 0.713 nan 8.280 nan 0.000 0.519 146 F N 1.596 121.653 119.950 0.178 0.000 2.654 146 F HA 0.496 5.022 4.527 -0.001 0.000 0.315 146 F C -3.294 172.737 175.800 0.385 0.000 1.042 146 F CA -1.546 56.607 58.000 0.256 0.000 1.048 146 F CB 1.730 40.746 39.000 0.028 0.000 1.287 146 F HN 0.500 nan 8.300 nan 0.000 0.501 147 P HA 0.306 nan 4.420 nan 0.000 0.307 147 P C -0.941 176.386 177.300 0.045 0.000 1.307 147 P CA -0.320 62.453 63.100 -0.545 0.000 0.814 147 P CB 1.493 32.720 31.700 -0.789 0.000 1.311 148 E N 0.446 120.529 120.200 -0.194 0.000 2.422 148 E HA 0.140 4.490 4.350 -0.001 0.000 0.260 148 E C -1.629 174.918 176.600 -0.087 0.000 1.108 148 E CA -0.597 55.717 56.400 -0.145 0.000 0.943 148 E CB -0.349 29.107 29.700 -0.408 0.000 0.961 148 E HN 0.447 nan 8.360 nan 0.000 0.443 149 P HA 0.404 nan 4.420 nan 0.000 0.307 149 P C -0.934 176.342 177.300 -0.039 0.000 1.307 149 P CA -0.610 62.458 63.100 -0.053 0.000 0.814 149 P CB 1.286 32.938 31.700 -0.079 0.000 1.311 150 V N -0.567 119.284 119.914 -0.106 0.000 2.760 150 V HA 0.336 4.456 4.120 -0.001 0.000 0.309 150 V C -0.309 175.695 176.094 -0.150 0.000 1.077 150 V CA -0.308 61.874 62.300 -0.198 0.000 0.910 150 V CB 2.191 33.708 31.823 -0.510 0.000 1.008 150 V HN 0.568 nan 8.190 nan 0.000 0.424 151 T N 4.381 118.853 114.554 -0.137 0.000 2.743 151 T HA 0.523 4.873 4.350 -0.001 0.000 0.292 151 T C -0.482 174.129 174.700 -0.148 0.000 0.972 151 T CA -0.221 61.808 62.100 -0.118 0.000 0.967 151 T CB 1.209 70.019 68.868 -0.097 0.000 0.926 151 T HN 0.329 nan 8.240 nan 0.000 0.459 152 V N 4.935 124.759 119.914 -0.150 0.000 2.357 152 V HA 0.622 4.741 4.120 -0.001 0.000 0.284 152 V C 0.508 176.472 176.094 -0.217 0.000 1.018 152 V CA -0.625 61.543 62.300 -0.221 0.000 0.841 152 V CB 1.502 33.190 31.823 -0.224 0.000 0.991 152 V HN 1.071 nan 8.190 nan 0.000 0.437 153 T N 1.235 115.627 114.554 -0.271 0.000 2.930 153 T HA 0.696 5.046 4.350 -0.001 0.000 0.290 153 T C -1.332 173.190 174.700 -0.297 0.000 1.052 153 T CA -0.696 61.303 62.100 -0.170 0.000 1.017 153 T CB 1.778 70.598 68.868 -0.080 0.000 1.137 153 T HN 0.409 nan 8.240 nan 0.000 0.511 154 W N 1.285 122.560 121.300 -0.043 0.000 2.471 154 W HA 0.548 5.208 4.660 -0.001 0.000 0.318 154 W C 0.080 176.582 176.519 -0.027 0.000 1.034 154 W CA -0.413 56.910 57.345 -0.037 0.000 1.224 154 W CB 0.828 30.259 29.460 -0.048 0.000 1.335 154 W HN 0.828 nan 8.180 nan 0.000 0.452 155 N N 1.988 120.796 118.700 0.180 0.000 2.738 155 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 155 N C 0.372 175.920 175.510 0.064 0.000 1.047 155 N CA 1.545 54.663 53.050 0.114 0.000 0.707 155 N CB -1.634 36.929 38.487 0.127 0.000 0.937 155 N HN 0.532 nan 8.380 nan 0.000 0.545 156 S N -3.209 112.508 115.700 0.027 0.000 3.257 156 S HA -0.204 4.266 4.470 -0.001 0.000 0.300 156 S C 1.386 175.995 174.600 0.015 0.000 1.275 156 S CA 2.030 60.234 58.200 0.005 0.000 1.023 156 S CB -1.439 61.764 63.200 0.006 0.000 1.180 156 S HN 1.703 nan 8.310 nan 0.000 0.660 157 G N -0.959 107.865 108.800 0.040 0.000 2.231 157 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.206 157 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.206 157 G C 0.803 175.729 174.900 0.043 0.000 0.996 157 G CA 0.621 45.745 45.100 0.039 0.000 0.645 157 G HN 0.743 nan 8.290 nan 0.000 0.498 158 S N -0.302 115.426 115.700 0.048 0.000 2.374 158 S HA 0.022 4.492 4.470 -0.001 0.000 0.227 158 S C 0.931 175.552 174.600 0.035 0.000 1.037 158 S CA 1.056 59.279 58.200 0.038 0.000 1.024 158 S CB -0.070 63.156 63.200 0.043 0.000 0.861 158 S HN 0.370 nan 8.310 nan 0.000 0.456 159 L N 1.337 122.595 121.223 0.058 0.000 2.265 159 L HA 0.344 4.684 4.340 -0.001 0.000 0.288 159 L C 0.814 177.696 176.870 0.020 0.000 1.058 159 L CA 0.271 55.125 54.840 0.023 0.000 0.809 159 L CB 1.441 43.506 42.059 0.010 0.000 1.179 159 L HN -0.018 nan 8.230 nan 0.000 0.429 160 S N -0.631 115.057 115.700 -0.020 0.000 2.891 160 S HA 0.143 4.612 4.470 -0.001 0.000 0.247 160 S C 0.527 175.082 174.600 -0.076 0.000 1.063 160 S CA -0.216 57.967 58.200 -0.028 0.000 0.857 160 S CB 0.256 63.443 63.200 -0.022 0.000 0.800 160 S HN 0.577 nan 8.310 nan 0.000 0.540 161 S N 1.475 117.125 115.700 -0.083 0.000 2.552 161 S HA 0.422 4.891 4.470 -0.001 0.000 0.289 161 S C 1.142 175.639 174.600 -0.171 0.000 1.304 161 S CA 0.445 58.581 58.200 -0.108 0.000 1.063 161 S CB 0.161 63.313 63.200 -0.081 0.000 0.848 161 S HN 0.908 nan 8.310 nan 0.000 0.499 162 G N 1.502 110.173 108.800 -0.214 0.000 2.295 162 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.287 162 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.287 162 G C -0.141 174.494 174.900 -0.443 0.000 1.055 162 G CA 0.044 44.957 45.100 -0.313 0.000 0.922 162 G HN 0.739 nan 8.290 nan 0.000 0.503 163 V N 1.583 121.227 119.914 -0.450 0.000 2.435 163 V HA 0.568 4.687 4.120 -0.001 0.000 0.290 163 V C -0.112 175.708 176.094 -0.456 0.000 1.030 163 V CA -1.023 61.058 62.300 -0.366 0.000 0.881 163 V CB 1.738 33.481 31.823 -0.133 0.000 0.983 163 V HN 0.396 nan 8.190 nan 0.000 0.445 164 H N 2.201 121.179 119.070 -0.153 0.000 2.800 164 H HA 0.445 5.001 4.556 -0.001 0.000 0.322 164 H C -0.491 174.486 175.328 -0.586 0.000 0.979 164 H CA -0.394 55.429 56.048 -0.375 0.000 1.277 164 H CB 1.952 31.475 29.762 -0.398 0.000 1.484 164 H HN 0.551 nan 8.280 nan 0.000 0.512 165 T N 5.250 119.575 114.554 -0.382 0.000 2.772 165 T HA 0.348 4.697 4.350 -0.001 0.000 0.288 165 T C 0.090 174.532 174.700 -0.430 0.000 0.994 165 T CA -0.538 61.376 62.100 -0.310 0.000 0.951 165 T CB 0.052 68.873 68.868 -0.079 0.000 0.933 165 T HN 0.175 nan 8.240 nan 0.000 0.447 166 F N 3.314 123.327 119.950 0.106 0.000 2.385 166 F HA 0.453 4.979 4.527 -0.001 0.000 0.336 166 F C -1.799 174.043 175.800 0.070 0.000 1.100 166 F CA -2.805 55.240 58.000 0.076 0.000 1.116 166 F CB -0.104 38.937 39.000 0.067 0.000 1.166 166 F HN 0.321 nan 8.300 nan 0.000 0.511 167 P HA 0.039 nan 4.420 nan 0.000 0.269 167 P C -0.547 176.848 177.300 0.157 0.000 1.205 167 P CA -0.064 63.116 63.100 0.134 0.000 0.780 167 P CB 0.423 32.186 31.700 0.106 0.000 0.858 168 A N 1.605 124.495 122.820 0.117 0.000 2.327 168 A HA 0.491 4.810 4.320 -0.001 0.000 0.255 168 A C -0.532 177.160 177.584 0.180 0.000 1.099 168 A CA -0.050 52.081 52.037 0.157 0.000 0.801 168 A CB 0.278 19.307 19.000 0.048 0.000 1.062 168 A HN 0.357 nan 8.150 nan 0.000 0.496 169 V N 1.054 121.110 119.914 0.236 0.000 2.655 169 V HA 0.224 4.344 4.120 -0.001 0.000 0.301 169 V C -0.521 175.673 176.094 0.167 0.000 1.082 169 V CA -0.305 62.110 62.300 0.191 0.000 0.899 169 V CB 1.577 33.470 31.823 0.116 0.000 1.014 169 V HN 0.775 nan 8.190 nan 0.000 0.429 170 L N 3.976 125.273 121.223 0.123 0.000 2.418 170 L HA 0.279 4.619 4.340 -0.001 0.000 0.274 170 L C 1.136 177.984 176.870 -0.038 0.000 1.135 170 L CA 0.625 55.421 54.840 -0.073 0.000 0.870 170 L CB 1.157 43.161 42.059 -0.091 0.000 1.154 170 L HN 0.915 nan 8.230 nan 0.000 0.462 171 Q N 1.193 120.954 119.800 -0.064 0.000 2.580 171 Q HA 0.078 4.418 4.340 -0.001 0.000 0.239 171 Q C 0.738 176.709 176.000 -0.048 0.000 0.873 171 Q CA 0.195 55.978 55.803 -0.034 0.000 0.951 171 Q CB 0.644 29.375 28.738 -0.012 0.000 1.172 171 Q HN 0.641 nan 8.270 nan 0.000 0.616 172 S N 0.593 116.251 115.700 -0.070 0.000 2.730 172 S HA 0.184 4.654 4.470 -0.001 0.000 0.244 172 S C -0.795 173.742 174.600 -0.106 0.000 1.022 172 S CA 0.377 58.535 58.200 -0.070 0.000 1.014 172 S CB 0.872 64.040 63.200 -0.053 0.000 0.963 172 S HN 0.574 nan 8.310 nan 0.000 0.540 173 D N 0.518 120.834 120.400 -0.141 0.000 3.134 173 D HA -0.114 4.525 4.640 -0.001 0.000 0.210 173 D C -1.088 175.053 176.300 -0.265 0.000 1.050 173 D CA 0.361 54.240 54.000 -0.200 0.000 0.954 173 D CB -1.247 39.436 40.800 -0.195 0.000 1.069 173 D HN 0.210 nan 8.370 nan 0.000 0.442 174 L N 0.892 121.976 121.223 -0.232 0.000 2.445 174 L HA 0.473 4.813 4.340 -0.001 0.000 0.262 174 L C 0.308 176.980 176.870 -0.329 0.000 0.974 174 L CA -0.833 53.880 54.840 -0.211 0.000 0.822 174 L CB 0.833 42.822 42.059 -0.117 0.000 1.339 174 L HN -0.056 nan 8.230 nan 0.000 0.409 175 Y N 0.466 120.578 120.300 -0.312 0.000 2.299 175 Y HA 0.548 5.097 4.550 -0.001 0.000 0.335 175 Y C 0.787 176.414 175.900 -0.455 0.000 1.287 175 Y CA 0.184 57.985 58.100 -0.498 0.000 1.424 175 Y CB 1.188 39.136 38.460 -0.852 0.000 1.326 175 Y HN 0.482 nan 8.280 nan 0.000 0.567 176 T N 2.839 117.429 114.554 0.059 0.000 3.041 176 T HA 0.544 4.894 4.350 -0.001 0.000 0.321 176 T C -1.770 173.096 174.700 0.276 0.000 1.184 176 T CA -0.734 61.489 62.100 0.204 0.000 1.050 176 T CB 1.142 70.090 68.868 0.134 0.000 1.159 176 T HN 0.490 nan 8.240 nan 0.000 0.469 177 L N 0.592 122.010 121.223 0.325 0.000 2.479 177 L HA 1.048 5.388 4.340 -0.001 0.000 0.255 177 L C -0.575 176.439 176.870 0.241 0.000 1.026 177 L CA -0.914 54.089 54.840 0.271 0.000 0.842 177 L CB 1.577 43.793 42.059 0.262 0.000 1.444 177 L HN 0.675 nan 8.230 nan 0.000 0.409 178 S N -0.346 115.532 115.700 0.297 0.000 2.661 178 S HA 0.940 5.409 4.470 -0.001 0.000 0.285 178 S C -0.743 174.108 174.600 0.418 0.000 1.138 178 S CA -0.401 57.986 58.200 0.311 0.000 0.855 178 S CB 1.518 64.885 63.200 0.278 0.000 1.136 178 S HN 1.182 nan 8.310 nan 0.000 0.484 179 S N 0.342 116.282 115.700 0.399 0.000 2.536 179 S HA 0.780 5.250 4.470 -0.001 0.000 0.271 179 S C -0.966 173.958 174.600 0.539 0.000 1.134 179 S CA -0.398 58.053 58.200 0.418 0.000 0.897 179 S CB 1.424 64.841 63.200 0.363 0.000 1.094 179 S HN 1.394 nan 8.310 nan 0.000 0.473 180 S N 2.172 118.097 115.700 0.375 0.000 2.607 180 S HA 0.913 5.383 4.470 -0.001 0.000 0.303 180 S C -0.913 173.572 174.600 -0.192 0.000 1.086 180 S CA -0.732 57.564 58.200 0.159 0.000 0.995 180 S CB 1.668 65.016 63.200 0.247 0.000 1.084 180 S HN 1.050 nan 8.310 nan 0.000 0.507 181 V N 0.893 120.514 119.914 -0.488 0.000 2.932 181 V HA 0.696 4.815 4.120 -0.001 0.000 0.307 181 V C -1.242 174.579 176.094 -0.455 0.000 1.147 181 V CA -0.195 61.701 62.300 -0.673 0.000 0.951 181 V CB 2.342 33.343 31.823 -1.371 0.000 1.031 181 V HN 1.155 nan 8.190 nan 0.000 0.426 182 T N 5.514 119.868 114.554 -0.334 0.000 2.797 182 T HA 0.739 5.088 4.350 -0.001 0.000 0.279 182 T C -0.566 174.009 174.700 -0.210 0.000 0.991 182 T CA -0.285 61.678 62.100 -0.228 0.000 0.979 182 T CB 1.352 70.138 68.868 -0.138 0.000 0.943 182 T HN 1.174 nan 8.240 nan 0.000 0.444 183 V N 1.339 121.147 119.914 -0.177 0.000 3.078 183 V HA 0.780 4.899 4.120 -0.001 0.000 0.311 183 V C -3.153 172.911 176.094 -0.050 0.000 1.138 183 V CA -3.423 58.807 62.300 -0.116 0.000 1.007 183 V CB 1.748 33.497 31.823 -0.125 0.000 1.045 183 V HN 0.467 nan 8.190 nan 0.000 0.432 184 P HA 0.214 nan 4.420 nan 0.000 0.268 184 P C 0.833 178.166 177.300 0.054 0.000 1.205 184 P CA 0.346 63.454 63.100 0.014 0.000 0.771 184 P CB 0.943 32.652 31.700 0.015 0.000 0.858 185 S N 1.158 116.893 115.700 0.059 0.000 2.440 185 S HA -0.130 4.340 4.470 -0.001 0.000 0.238 185 S C 1.672 176.336 174.600 0.106 0.000 1.010 185 S CA 1.829 60.088 58.200 0.099 0.000 0.972 185 S CB -0.564 62.679 63.200 0.072 0.000 0.774 185 S HN 0.599 nan 8.310 nan 0.000 0.501 186 S N 0.469 116.213 115.700 0.072 0.000 2.377 186 S HA -0.075 4.395 4.470 -0.001 0.000 0.223 186 S C 1.935 176.579 174.600 0.074 0.000 1.030 186 S CA 1.205 59.438 58.200 0.056 0.000 0.970 186 S CB -1.110 62.110 63.200 0.034 0.000 0.830 186 S HN 0.653 nan 8.310 nan 0.000 0.473 187 T N -2.014 112.597 114.554 0.094 0.000 3.320 187 T HA 0.063 4.413 4.350 -0.001 0.000 0.258 187 T C -0.304 174.530 174.700 0.223 0.000 1.176 187 T CA -0.127 62.042 62.100 0.115 0.000 1.037 187 T CB -0.748 68.172 68.868 0.086 0.000 0.958 187 T HN 0.594 nan 8.240 nan 0.000 0.545 188 W N 1.375 122.672 121.300 -0.006 0.000 3.479 188 W HA 0.455 5.116 4.660 0.002 0.000 0.304 188 W C -2.732 173.788 176.519 0.002 0.000 1.243 188 W CA -2.026 55.318 57.345 -0.001 0.000 1.202 188 W CB 1.568 31.023 29.460 -0.007 0.000 1.346 188 W HN -0.219 nan 8.180 nan 0.000 0.539 189 P HA 0.065 nan 4.420 nan 0.000 0.236 189 P C 0.666 177.734 177.300 -0.386 0.000 1.709 189 P CA 0.460 62.865 63.100 -1.160 0.000 0.942 189 P CB 0.154 30.983 31.700 -1.451 0.000 1.615 190 S N -0.991 114.611 115.700 -0.163 0.000 2.335 190 S HA -0.047 4.423 4.470 -0.001 0.000 0.217 190 S C 0.909 175.505 174.600 -0.006 0.000 1.032 190 S CA 0.531 58.691 58.200 -0.067 0.000 0.985 190 S CB -0.616 62.568 63.200 -0.026 0.000 0.896 190 S HN 0.109 nan 8.310 nan 0.000 0.445 191 E N 2.213 122.448 120.200 0.058 0.000 2.301 191 E HA 0.429 4.779 4.350 -0.001 0.000 0.275 191 E C 0.098 176.792 176.600 0.158 0.000 1.030 191 E CA -0.079 56.376 56.400 0.092 0.000 0.852 191 E CB 1.297 31.057 29.700 0.099 0.000 1.060 191 E HN 0.538 nan 8.360 nan 0.000 0.401 192 T N -0.598 114.039 114.554 0.139 0.000 2.882 192 T HA 0.561 4.910 4.350 -0.001 0.000 0.287 192 T C -0.245 174.585 174.700 0.217 0.000 1.014 192 T CA -0.763 61.451 62.100 0.190 0.000 1.049 192 T CB 0.815 69.761 68.868 0.132 0.000 1.001 192 T HN 0.122 nan 8.240 nan 0.000 0.525 193 V N 2.015 122.085 119.914 0.260 0.000 2.686 193 V HA 0.643 4.762 4.120 -0.001 0.000 0.306 193 V C -0.284 175.963 176.094 0.255 0.000 1.065 193 V CA -0.708 61.726 62.300 0.223 0.000 0.894 193 V CB 2.291 34.186 31.823 0.119 0.000 1.004 193 V HN 1.232 nan 8.190 nan 0.000 0.424 194 T N 2.855 117.572 114.554 0.272 0.000 2.952 194 T HA 0.412 4.762 4.350 -0.001 0.000 0.305 194 T C -0.500 174.255 174.700 0.091 0.000 1.064 194 T CA -0.521 61.688 62.100 0.180 0.000 1.008 194 T CB 1.393 70.311 68.868 0.084 0.000 1.078 194 T HN 0.945 nan 8.240 nan 0.000 0.459 195 c N 2.595 121.056 118.600 -0.232 0.000 2.319 195 c HA 0.821 5.391 4.570 -0.001 0.000 0.335 195 c C -0.141 173.693 174.090 -0.427 0.000 1.274 195 c CA -1.327 54.523 56.329 -0.799 0.000 1.806 195 c CB -0.944 40.696 42.510 -1.452 0.000 2.329 195 c HN 0.894 nan 8.230 nan 0.000 0.524 196 N N 1.624 120.097 118.700 -0.377 0.000 2.408 196 N HA 0.621 5.361 4.740 -0.001 0.000 0.280 196 N C -1.166 174.189 175.510 -0.258 0.000 1.002 196 N CA -0.617 52.292 53.050 -0.235 0.000 0.907 196 N CB 1.674 40.069 38.487 -0.153 0.000 1.161 196 N HN 0.593 nan 8.380 nan 0.000 0.488 197 V N 0.785 120.572 119.914 -0.212 0.000 2.378 197 V HA 0.759 4.879 4.120 -0.001 0.000 0.288 197 V C -0.296 175.713 176.094 -0.143 0.000 1.016 197 V CA -0.870 61.309 62.300 -0.202 0.000 0.840 197 V CB 1.011 32.701 31.823 -0.221 0.000 0.994 197 V HN 0.880 nan 8.190 nan 0.000 0.431 198 A N 3.310 126.055 122.820 -0.125 0.000 2.304 198 A HA 0.740 5.059 4.320 -0.001 0.000 0.323 198 A C -0.755 176.798 177.584 -0.051 0.000 1.195 198 A CA -0.424 51.566 52.037 -0.079 0.000 0.826 198 A CB 0.481 19.433 19.000 -0.079 0.000 1.184 198 A HN 1.015 nan 8.150 nan 0.000 0.496 199 H N 4.611 123.604 119.070 -0.128 0.000 2.791 199 H HA 0.401 4.957 4.556 -0.001 0.000 0.272 199 H C -2.026 173.263 175.328 -0.064 0.000 1.188 199 H CA -1.752 54.224 56.048 -0.120 0.000 1.436 199 H CB 1.491 31.183 29.762 -0.117 0.000 1.467 199 H HN 0.373 nan 8.280 nan 0.000 0.500 200 P HA -0.190 nan 4.420 nan 0.000 0.218 200 P C 1.227 178.359 177.300 -0.279 0.000 1.148 200 P CA 1.499 64.466 63.100 -0.223 0.000 0.822 200 P CB 0.237 31.834 31.700 -0.171 0.000 0.784 201 A N 0.888 123.379 122.820 -0.548 0.000 2.032 201 A HA -0.144 4.176 4.320 -0.001 0.000 0.221 201 A C 2.098 179.627 177.584 -0.093 0.000 1.165 201 A CA 2.277 54.110 52.037 -0.339 0.000 0.645 201 A CB -1.201 17.576 19.000 -0.372 0.000 0.807 201 A HN 0.452 nan 8.150 nan 0.000 0.453 202 S N -2.475 113.224 115.700 -0.001 0.000 2.749 202 S HA 0.324 4.794 4.470 -0.001 0.000 0.246 202 S C 0.467 175.116 174.600 0.082 0.000 1.023 202 S CA 0.710 59.003 58.200 0.155 0.000 1.012 202 S CB -0.320 63.075 63.200 0.325 0.000 0.942 202 S HN 0.784 nan 8.310 nan 0.000 0.531 203 S N 0.780 116.486 115.700 0.011 0.000 3.419 203 S HA -0.158 4.311 4.470 -0.001 0.000 0.350 203 S C 0.363 174.972 174.600 0.016 0.000 1.128 203 S CA 1.309 59.508 58.200 -0.002 0.000 0.999 203 S CB -2.387 60.813 63.200 -0.001 0.000 0.923 203 S HN 0.787 nan 8.310 nan 0.000 0.522 204 T N 2.007 116.591 114.554 0.048 0.000 2.928 204 T HA 0.597 4.947 4.350 -0.001 0.000 0.284 204 T C -0.028 174.680 174.700 0.014 0.000 1.008 204 T CA -0.500 61.624 62.100 0.040 0.000 1.057 204 T CB 1.361 70.269 68.868 0.066 0.000 1.018 204 T HN 0.114 nan 8.240 nan 0.000 0.493 205 K N 2.601 122.992 120.400 -0.015 0.000 2.651 205 K HA 0.379 4.698 4.320 -0.001 0.000 0.259 205 K C -1.286 175.284 176.600 -0.051 0.000 1.017 205 K CA -0.519 55.745 56.287 -0.039 0.000 0.897 205 K CB 1.180 33.656 32.500 -0.040 0.000 1.262 205 K HN 0.549 nan 8.250 nan 0.000 0.460 206 V N -0.025 119.844 119.914 -0.074 0.000 2.881 206 V HA 0.738 4.858 4.120 -0.001 0.000 0.316 206 V C -0.666 175.373 176.094 -0.092 0.000 1.070 206 V CA -0.534 61.719 62.300 -0.078 0.000 0.976 206 V CB 2.013 33.779 31.823 -0.094 0.000 1.038 206 V HN 0.612 nan 8.190 nan 0.000 0.446 207 D N 2.121 122.477 120.400 -0.072 0.000 2.421 207 D HA 0.401 5.041 4.640 -0.001 0.000 0.254 207 D C -0.989 175.281 176.300 -0.051 0.000 1.238 207 D CA -0.331 53.626 54.000 -0.071 0.000 0.919 207 D CB 2.042 42.816 40.800 -0.044 0.000 1.152 207 D HN 0.641 nan 8.370 nan 0.000 0.552 208 K N 1.698 122.057 120.400 -0.068 0.000 2.240 208 K HA 0.240 4.559 4.320 -0.001 0.000 0.271 208 K C -0.390 176.224 176.600 0.024 0.000 1.018 208 K CA -0.628 55.645 56.287 -0.023 0.000 0.874 208 K CB 1.156 33.633 32.500 -0.039 0.000 1.098 208 K HN 0.075 nan 8.250 nan 0.000 0.458 209 K N 5.276 125.716 120.400 0.067 0.000 2.205 209 K HA 0.254 4.574 4.320 -0.001 0.000 0.279 209 K C -0.420 176.281 176.600 0.168 0.000 1.027 209 K CA -0.660 55.700 56.287 0.121 0.000 0.932 209 K CB 0.575 33.141 32.500 0.111 0.000 1.032 209 K HN 0.511 nan 8.250 nan 0.000 0.466 210 I N 5.617 126.326 120.570 0.232 0.000 2.342 210 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 210 I C 0.203 176.565 176.117 0.409 0.000 1.010 210 I CA -0.488 60.973 61.300 0.269 0.000 1.308 210 I CB 0.718 38.836 38.000 0.197 0.000 1.400 210 I HN 0.384 nan 8.210 nan 0.000 0.488 211 V N 4.737 124.876 119.914 0.376 0.000 3.007 211 V HA 0.673 4.792 4.120 -0.001 0.000 0.311 211 V C -2.793 173.525 176.094 0.375 0.000 1.120 211 V CA -2.440 60.073 62.300 0.355 0.000 0.980 211 V CB 1.728 33.654 31.823 0.171 0.000 1.033 211 V HN 0.476 nan 8.190 nan 0.000 0.429 212 P HA 0.289 nan 4.420 nan 0.000 0.267 212 P C -0.154 177.217 177.300 0.118 0.000 1.209 212 P CA -0.114 63.075 63.100 0.149 0.000 0.763 212 P CB 0.312 31.919 31.700 -0.155 0.000 0.816 213 R N 0.000 120.585 120.500 0.142 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 R CA 0.000 56.157 56.100 0.095 0.000 0.921 213 R CB 0.000 30.357 30.300 0.094 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535