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 2p4m_1_H DATA FIRST_RESID 5 DATA SEQUENCE MSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.323 176.300 0.039 0.000 1.140 5 M CA 0.000 55.326 55.300 0.044 0.000 0.988 5 M CB 0.000 nan 32.600 nan 0.000 1.302 6 S N 0.434 116.157 115.700 0.038 0.000 2.528 6 S HA 0.422 4.892 4.470 0.000 0.000 0.219 6 S C 1.450 176.067 174.600 0.029 0.000 0.985 6 S CA 1.567 59.781 58.200 0.023 0.000 0.914 6 S CB 0.133 nan 63.200 nan 0.000 0.776 6 S HN 1.605 nan 8.310 nan 0.000 0.526 7 V N 0.666 120.609 119.914 0.048 0.000 2.788 7 V HA 0.326 4.446 4.120 0.000 0.000 0.241 7 V C 0.393 176.478 176.094 -0.014 0.000 1.083 7 V CA 0.306 62.626 62.300 0.033 0.000 1.103 7 V CB 0.116 31.987 31.823 0.081 0.000 0.800 7 V HN 0.472 nan 8.190 nan 0.000 0.476 8 I N 1.163 121.752 120.570 0.032 0.000 2.339 8 I HA 0.608 4.778 4.170 0.000 0.000 0.290 8 I C 0.302 176.495 176.117 0.126 0.000 0.994 8 I CA -0.369 60.922 61.300 -0.015 0.000 1.191 8 I CB 1.365 39.340 38.000 -0.042 0.000 1.343 8 I HN 0.146 nan 8.210 nan 0.000 0.458 9 A N 4.325 127.171 122.820 0.043 0.000 2.287 9 A HA 0.344 4.664 4.320 0.000 0.000 0.273 9 A C 1.258 178.965 177.584 0.204 0.000 1.091 9 A CA -0.258 51.838 52.037 0.099 0.000 0.817 9 A CB 0.329 19.344 19.000 0.025 0.000 1.069 9 A HN 0.778 nan 8.150 nan 0.000 0.492 10 T N -0.014 114.649 114.554 0.182 0.000 2.803 10 T HA -0.081 4.269 4.350 0.000 0.000 0.269 10 T C 0.771 175.585 174.700 0.190 0.000 1.052 10 T CA 2.143 64.374 62.100 0.218 0.000 1.136 10 T CB -0.134 68.797 68.868 0.105 0.000 0.864 10 T HN 0.628 nan 8.240 nan 0.000 0.467 11 Q N 0.471 120.354 119.800 0.138 0.000 2.325 11 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 11 Q C -1.166 174.917 176.000 0.137 0.000 1.020 11 Q CA -0.393 55.500 55.803 0.150 0.000 0.785 11 Q CB 0.785 29.590 28.738 0.110 0.000 1.259 11 Q HN 0.055 nan 8.270 nan 0.000 0.452 12 M N 1.815 121.558 119.600 0.238 0.000 2.644 12 M HA 0.559 5.039 4.480 0.000 0.000 0.304 12 M C -0.230 176.285 176.300 0.359 0.000 1.215 12 M CA -0.646 54.795 55.300 0.236 0.000 0.871 12 M CB 1.931 34.654 32.600 0.204 0.000 1.740 12 M HN 0.808 nan 8.290 nan 0.000 0.464 13 T N -0.863 113.835 114.554 0.241 0.000 2.949 13 T HA 0.881 5.231 4.350 0.000 0.000 0.287 13 T C -0.955 173.939 174.700 0.323 0.000 1.034 13 T CA -0.556 61.650 62.100 0.178 0.000 1.018 13 T CB 1.902 70.785 68.868 0.025 0.000 1.135 13 T HN 0.663 nan 8.240 nan 0.000 0.532 14 Y N -2.111 118.237 120.300 0.080 0.000 2.609 14 Y HA 0.778 5.328 4.550 0.000 0.000 0.336 14 Y C -1.269 174.576 175.900 -0.093 0.000 1.129 14 Y CA -1.428 56.667 58.100 -0.009 0.000 1.040 14 Y CB 1.556 39.998 38.460 -0.031 0.000 1.310 14 Y HN 0.638 nan 8.280 nan 0.000 0.460 15 K N 2.085 122.486 120.400 0.001 0.000 2.345 15 K HA 0.686 5.006 4.320 0.000 0.000 0.255 15 K C -1.639 174.880 176.600 -0.134 0.000 0.934 15 K CA -1.090 55.111 56.287 -0.143 0.000 0.801 15 K CB 2.891 35.267 32.500 -0.206 0.000 1.137 15 K HN 0.592 nan 8.250 nan 0.000 0.424 16 V N 3.543 123.370 119.914 -0.145 0.000 2.417 16 V HA 0.348 4.468 4.120 0.000 0.000 0.291 16 V C -1.133 174.787 176.094 -0.290 0.000 1.024 16 V CA -0.845 61.451 62.300 -0.006 0.000 0.861 16 V CB 0.686 32.659 31.823 0.249 0.000 0.985 16 V HN 0.623 nan 8.190 nan 0.000 0.436 17 Y N 4.784 125.108 120.300 0.040 0.000 2.376 17 Y HA 0.651 5.201 4.550 0.000 0.000 0.326 17 Y C 0.053 176.017 175.900 0.108 0.000 0.970 17 Y CA -0.429 57.700 58.100 0.048 0.000 1.248 17 Y CB 1.751 40.193 38.460 -0.030 0.000 1.117 17 Y HN 0.619 nan 8.280 nan 0.000 0.476 18 M N 4.180 123.934 119.600 0.256 0.000 2.321 18 M HA 0.665 5.145 4.480 0.000 0.000 0.315 18 M C -1.002 175.360 176.300 0.102 0.000 1.052 18 M CA -0.323 55.103 55.300 0.211 0.000 0.936 18 M CB 1.191 33.954 32.600 0.272 0.000 1.639 18 M HN 0.588 nan 8.290 nan 0.000 0.433 19 S N 3.073 118.750 115.700 -0.037 0.000 2.570 19 S HA 1.063 5.533 4.470 0.000 0.000 0.286 19 S C -0.539 173.751 174.600 -0.516 0.000 1.099 19 S CA -0.201 57.784 58.200 -0.358 0.000 0.913 19 S CB 2.152 65.280 63.200 -0.121 0.000 1.085 19 S HN 1.151 nan 8.310 nan 0.000 0.480 20 G N 0.439 108.587 108.800 -1.087 0.000 2.341 20 G HA2 0.614 4.574 3.960 0.000 0.000 0.299 20 G HA3 0.614 4.574 3.960 0.000 0.000 0.299 20 G C -1.154 173.466 174.900 -0.467 0.000 1.274 20 G CA -0.070 44.681 45.100 -0.582 0.000 0.853 20 G HN 1.558 nan 8.290 nan 0.000 0.493 21 T N -2.575 112.065 114.554 0.142 0.000 2.912 21 T HA 0.697 5.047 4.350 0.000 0.000 0.299 21 T C -1.262 173.689 174.700 0.418 0.000 1.052 21 T CA -0.745 61.546 62.100 0.319 0.000 0.996 21 T CB 1.968 70.983 68.868 0.246 0.000 1.070 21 T HN 1.081 nan 8.240 nan 0.000 0.465 22 V N 3.006 123.111 119.914 0.318 0.000 2.443 22 V HA 0.425 4.545 4.120 0.000 0.000 0.293 22 V C -0.105 176.080 176.094 0.151 0.000 1.021 22 V CA -1.017 61.327 62.300 0.073 0.000 0.848 22 V CB 0.982 32.330 31.823 -0.793 0.000 0.998 22 V HN 1.055 nan 8.190 nan 0.000 0.424 23 N N 3.989 122.812 118.700 0.206 0.000 2.710 23 N HA -0.228 4.512 4.740 0.000 0.000 0.249 23 N C 1.219 176.844 175.510 0.192 0.000 1.059 23 N CA 1.943 55.108 53.050 0.191 0.000 0.720 23 N CB -1.017 37.579 38.487 0.182 0.000 0.983 23 N HN 1.509 nan 8.380 nan 0.000 0.544 24 G N -1.668 107.254 108.800 0.202 0.000 2.225 24 G HA2 -0.373 3.587 3.960 0.000 0.000 0.254 24 G HA3 -0.373 3.587 3.960 0.000 0.000 0.254 24 G C -0.084 174.968 174.900 0.253 0.000 0.988 24 G CA 0.493 45.710 45.100 0.194 0.000 0.625 24 G HN 0.857 nan 8.290 nan 0.000 0.527 25 H N 0.020 119.230 119.070 0.233 0.000 2.864 25 H HA 0.523 5.079 4.556 0.000 0.000 0.281 25 H C 0.118 175.686 175.328 0.400 0.000 1.093 25 H CA -0.621 55.608 56.048 0.301 0.000 1.453 25 H CB -0.044 29.917 29.762 0.331 0.000 1.462 25 H HN 0.297 nan 8.280 nan 0.000 0.480 26 Y N 6.909 127.186 120.300 -0.038 0.000 2.346 26 Y HA 0.271 4.821 4.550 0.000 0.000 0.330 26 Y C -1.110 174.878 175.900 0.148 0.000 1.178 26 Y CA -0.398 57.719 58.100 0.027 0.000 1.331 26 Y CB 0.172 38.602 38.460 -0.050 0.000 1.253 26 Y HN 0.604 nan 8.280 nan 0.000 0.529 27 F N 1.764 121.363 119.950 -0.586 0.000 2.645 27 F HA 0.736 5.263 4.527 0.000 0.000 0.310 27 F C -1.676 173.821 175.800 -0.505 0.000 1.102 27 F CA -1.242 56.571 58.000 -0.312 0.000 0.952 27 F CB 1.523 40.577 39.000 0.090 0.000 1.326 27 F HN 0.406 nan 8.300 nan 0.000 0.456 28 E N 1.239 121.435 120.200 -0.007 0.000 2.293 28 E HA 0.701 5.051 4.350 0.000 0.000 0.270 28 E C -1.691 175.079 176.600 0.283 0.000 0.879 28 E CA -1.216 55.212 56.400 0.046 0.000 0.756 28 E CB 3.218 32.959 29.700 0.069 0.000 1.208 28 E HN 0.540 nan 8.360 nan 0.000 0.428 29 V N 2.241 122.334 119.914 0.299 0.000 2.709 29 V HA 0.334 4.454 4.120 0.000 0.000 0.308 29 V C -0.736 175.486 176.094 0.213 0.000 1.062 29 V CA -0.719 61.761 62.300 0.300 0.000 0.901 29 V CB 2.106 34.185 31.823 0.427 0.000 1.003 29 V HN 0.641 nan 8.190 nan 0.000 0.425 30 E N 1.801 122.085 120.200 0.141 0.000 2.238 30 E HA 0.737 5.087 4.350 0.000 0.000 0.267 30 E C -0.291 176.313 176.600 0.008 0.000 0.887 30 E CA -0.617 55.801 56.400 0.031 0.000 0.769 30 E CB 2.589 32.302 29.700 0.021 0.000 1.187 30 E HN 0.860 nan 8.360 nan 0.000 0.416 31 G N 1.729 110.490 108.800 -0.064 0.000 2.620 31 G HA2 0.384 4.344 3.960 0.000 0.000 0.301 31 G HA3 0.384 4.344 3.960 0.000 0.000 0.301 31 G C -1.262 173.566 174.900 -0.120 0.000 1.347 31 G CA -0.501 44.585 45.100 -0.023 0.000 0.971 31 G HN 0.385 nan 8.290 nan 0.000 0.488 32 D N 0.514 120.828 120.400 -0.143 0.000 2.425 32 D HA 0.526 5.166 4.640 0.000 0.000 0.240 32 D C 0.123 176.197 176.300 -0.378 0.000 1.080 32 D CA -0.017 53.845 54.000 -0.230 0.000 0.836 32 D CB 2.104 42.811 40.800 -0.155 0.000 1.125 32 D HN 0.567 nan 8.370 nan 0.000 0.525 33 G N 1.278 109.613 108.800 -0.774 0.000 2.511 33 G HA2 0.752 4.712 3.960 0.000 0.000 0.318 33 G HA3 0.752 4.712 3.960 0.000 0.000 0.318 33 G C -0.804 173.608 174.900 -0.813 0.000 1.210 33 G CA -0.710 43.636 45.100 -1.257 0.000 0.969 33 G HN 0.428 nan 8.290 nan 0.000 0.484 34 K N -1.157 118.958 120.400 -0.474 0.000 2.575 34 K HA 0.835 5.155 4.320 0.000 0.000 0.279 34 K C -0.463 176.124 176.600 -0.022 0.000 0.969 34 K CA -0.680 55.539 56.287 -0.114 0.000 0.868 34 K CB 1.901 34.372 32.500 -0.049 0.000 1.457 34 K HN 1.542 nan 8.250 nan 0.000 0.426 35 G N 0.778 109.704 108.800 0.210 0.000 2.321 35 G HA2 0.274 4.234 3.960 0.000 0.000 0.296 35 G HA3 0.274 4.234 3.960 0.000 0.000 0.296 35 G C -1.920 173.293 174.900 0.522 0.000 1.287 35 G CA -1.123 44.155 45.100 0.297 0.000 0.846 35 G HN 0.400 nan 8.290 nan 0.000 0.508 36 K N 1.816 122.486 120.400 0.449 0.000 2.473 36 K HA 0.334 4.654 4.320 0.000 0.000 0.246 36 K C -1.834 174.939 176.600 0.289 0.000 1.011 36 K CA -1.780 54.704 56.287 0.328 0.000 0.984 36 K CB 2.855 35.491 32.500 0.227 0.000 1.250 36 K HN 0.138 nan 8.250 nan 0.000 0.454 37 P HA -0.193 nan 4.420 nan 0.000 0.217 37 P C 0.419 177.560 177.300 -0.265 0.000 1.148 37 P CA 1.406 64.320 63.100 -0.311 0.000 0.828 37 P CB 0.058 31.311 31.700 -0.744 0.000 0.783 38 Y N -0.405 119.923 120.300 0.047 0.000 2.511 38 Y HA 0.071 4.621 4.550 0.000 0.000 0.279 38 Y C 2.136 178.079 175.900 0.072 0.000 1.157 38 Y CA 0.338 58.471 58.100 0.055 0.000 1.300 38 Y CB -0.198 38.284 38.460 0.037 0.000 1.052 38 Y HN -0.061 nan 8.280 nan 0.000 0.529 39 E N -0.722 119.597 120.200 0.199 0.000 2.489 39 E HA 0.170 4.520 4.350 0.000 0.000 0.204 39 E C 1.600 178.276 176.600 0.127 0.000 1.006 39 E CA 0.623 57.114 56.400 0.152 0.000 0.936 39 E CB 0.380 30.168 29.700 0.145 0.000 1.002 39 E HN 0.362 nan 8.360 nan 0.000 0.488 40 G N 2.338 111.222 108.800 0.140 0.000 2.221 40 G HA2 -0.300 3.660 3.960 0.000 0.000 0.265 40 G HA3 -0.300 3.660 3.960 0.000 0.000 0.265 40 G C -0.179 174.807 174.900 0.145 0.000 1.041 40 G CA 0.580 45.760 45.100 0.133 0.000 0.807 40 G HN 0.267 nan 8.290 nan 0.000 0.502 41 E N -0.518 119.793 120.200 0.184 0.000 2.199 41 E HA 0.681 5.031 4.350 0.000 0.000 0.269 41 E C -0.107 176.596 176.600 0.173 0.000 0.899 41 E CA -0.600 55.891 56.400 0.151 0.000 0.772 41 E CB 1.819 31.596 29.700 0.128 0.000 1.155 41 E HN 0.302 nan 8.360 nan 0.000 0.408 42 Q N 1.364 121.223 119.800 0.098 0.000 2.403 42 Q HA 0.316 4.656 4.340 0.000 0.000 0.267 42 Q C -1.829 174.194 176.000 0.038 0.000 0.991 42 Q CA -0.383 55.435 55.803 0.025 0.000 0.906 42 Q CB 2.647 31.370 28.738 -0.026 0.000 1.422 42 Q HN 0.535 nan 8.270 nan 0.000 0.400 43 T N 1.141 115.702 114.554 0.013 0.000 2.909 43 T HA 0.721 5.071 4.350 0.000 0.000 0.299 43 T C -2.025 172.658 174.700 -0.029 0.000 1.073 43 T CA -0.449 61.663 62.100 0.020 0.000 0.999 43 T CB 1.765 70.639 68.868 0.010 0.000 1.098 43 T HN 0.333 nan 8.240 nan 0.000 0.477 44 V N 4.406 124.332 119.914 0.020 0.000 2.888 44 V HA 0.667 4.787 4.120 0.000 0.000 0.309 44 V C -1.472 174.628 176.094 0.011 0.000 1.114 44 V CA -0.774 61.512 62.300 -0.024 0.000 0.940 44 V CB 2.180 34.078 31.823 0.124 0.000 1.021 44 V HN 0.933 nan 8.190 nan 0.000 0.426 45 K N 6.601 126.977 120.400 -0.039 0.000 2.265 45 K HA 0.631 4.951 4.320 0.000 0.000 0.267 45 K C -1.445 175.145 176.600 -0.017 0.000 0.994 45 K CA -0.702 55.567 56.287 -0.030 0.000 0.860 45 K CB 1.596 34.062 32.500 -0.057 0.000 1.099 45 K HN 0.354 nan 8.250 nan 0.000 0.448 46 L N 2.094 123.305 121.223 -0.019 0.000 2.334 46 L HA 0.511 4.851 4.340 0.000 0.000 0.273 46 L C 0.131 176.950 176.870 -0.085 0.000 1.013 46 L CA -0.478 54.360 54.840 -0.004 0.000 0.816 46 L CB 1.536 43.641 42.059 0.077 0.000 1.278 46 L HN 0.603 nan 8.230 nan 0.000 0.431 47 T N 1.310 115.848 114.554 -0.026 0.000 2.879 47 T HA 0.404 4.754 4.350 0.000 0.000 0.290 47 T C -0.149 174.568 174.700 0.028 0.000 0.993 47 T CA -0.421 61.659 62.100 -0.033 0.000 0.975 47 T CB 2.015 70.877 68.868 -0.010 0.000 0.981 47 T HN 0.195 nan 8.240 nan 0.000 0.439 48 V N 4.624 124.541 119.914 0.005 0.000 2.381 48 V HA 0.117 4.237 4.120 0.000 0.000 0.257 48 V C 1.767 177.914 176.094 0.088 0.000 1.057 48 V CA 0.284 62.634 62.300 0.083 0.000 1.013 48 V CB -0.103 31.748 31.823 0.047 0.000 1.069 48 V HN 1.163 nan 8.190 nan 0.000 0.484 49 T N 1.301 115.930 114.554 0.125 0.000 3.057 49 T HA 0.186 4.536 4.350 0.000 0.000 0.254 49 T C 0.519 175.293 174.700 0.123 0.000 1.094 49 T CA 0.136 62.302 62.100 0.111 0.000 1.088 49 T CB 0.393 69.334 68.868 0.121 0.000 0.934 49 T HN 0.483 nan 8.240 nan 0.000 0.497 50 K N -0.495 119.995 120.400 0.150 0.000 2.542 50 K HA 0.485 4.805 4.320 0.000 0.000 0.259 50 K C 0.259 176.975 176.600 0.193 0.000 0.932 50 K CA -0.075 56.309 56.287 0.162 0.000 0.820 50 K CB 1.428 34.040 32.500 0.188 0.000 1.345 50 K HN 0.148 nan 8.250 nan 0.000 0.432 51 G N 1.368 110.283 108.800 0.191 0.000 2.159 51 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 51 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 51 G C 0.263 175.350 174.900 0.313 0.000 0.977 51 G CA 0.003 45.249 45.100 0.244 0.000 0.652 51 G HN 0.852 nan 8.290 nan 0.000 0.531 52 G N 0.341 109.246 108.800 0.176 0.000 2.476 52 G HA2 0.687 4.647 3.960 0.000 0.000 0.286 52 G HA3 0.687 4.647 3.960 0.000 0.000 0.286 52 G C -1.189 173.751 174.900 0.067 0.000 1.177 52 G CA -0.387 44.766 45.100 0.089 0.000 0.870 52 G HN 0.328 nan 8.290 nan 0.000 0.528 53 P HA 0.237 nan 4.420 nan 0.000 0.275 53 P C -0.255 176.966 177.300 -0.131 0.000 1.228 53 P CA -0.375 62.696 63.100 -0.050 0.000 0.786 53 P CB 1.187 32.857 31.700 -0.050 0.000 0.927 54 L N 4.571 125.625 121.223 -0.282 0.000 2.367 54 L HA 0.163 4.503 4.340 0.000 0.000 0.275 54 L C -1.134 175.347 176.870 -0.648 0.000 1.129 54 L CA -1.495 52.958 54.840 -0.645 0.000 0.839 54 L CB 0.490 41.871 42.059 -1.131 0.000 1.133 54 L HN 0.305 nan 8.230 nan 0.000 0.453 55 P HA 0.029 nan 4.420 nan 0.000 0.255 55 P C -0.688 176.486 177.300 -0.211 0.000 1.357 55 P CA 0.333 63.239 63.100 -0.324 0.000 0.839 55 P CB -0.284 31.272 31.700 -0.240 0.000 1.356 56 F N -2.403 117.379 119.950 -0.281 0.000 2.629 56 F HA 0.806 5.333 4.527 0.000 0.000 0.316 56 F C -0.417 175.190 175.800 -0.322 0.000 1.081 56 F CA -2.436 55.368 58.000 -0.326 0.000 0.954 56 F CB 0.396 39.150 39.000 -0.411 0.000 1.337 56 F HN -0.217 nan 8.300 nan 0.000 0.474 57 A N 2.677 125.420 122.820 -0.128 0.000 2.546 57 A HA -0.002 4.318 4.320 0.000 0.000 0.243 57 A C 0.789 178.292 177.584 -0.134 0.000 1.063 57 A CA -0.121 51.788 52.037 -0.215 0.000 0.757 57 A CB -0.304 18.561 19.000 -0.226 0.000 0.991 57 A HN 1.111 nan 8.150 nan 0.000 0.503 58 W N 2.713 123.768 121.300 -0.408 0.000 2.374 58 W HA -0.168 4.492 4.660 0.000 0.000 0.288 58 W C 0.400 176.865 176.519 -0.089 0.000 1.218 58 W CA 1.818 58.996 57.345 -0.279 0.000 1.245 58 W CB -0.076 29.189 29.460 -0.324 0.000 1.126 58 W HN 0.846 nan 8.180 nan 0.000 0.545 59 D N 1.408 121.707 120.400 -0.168 0.000 2.203 59 D HA -0.260 4.380 4.640 0.000 0.000 0.199 59 D C 2.000 178.379 176.300 0.131 0.000 0.997 59 D CA 2.359 56.298 54.000 -0.101 0.000 0.863 59 D CB -0.647 39.973 40.800 -0.299 0.000 0.928 59 D HN 0.522 nan 8.370 nan 0.000 0.458 60 I N -2.401 118.197 120.570 0.047 0.000 2.676 60 I HA -0.105 4.065 4.170 0.000 0.000 0.259 60 I C 1.857 178.028 176.117 0.090 0.000 1.194 60 I CA 0.929 62.415 61.300 0.310 0.000 1.473 60 I CB -0.207 37.910 38.000 0.195 0.000 1.096 60 I HN -0.099 nan 8.210 nan 0.000 0.443 61 L N 1.026 122.007 121.223 -0.403 0.000 2.513 61 L HA 0.076 4.416 4.340 0.000 0.000 0.222 61 L C 2.758 179.307 176.870 -0.534 0.000 1.096 61 L CA 0.747 55.192 54.840 -0.660 0.000 0.857 61 L CB -0.304 41.076 42.059 -1.131 0.000 1.026 61 L HN 0.380 nan 8.230 nan 0.000 0.469 62 S N 0.791 116.208 115.700 -0.472 0.000 2.370 62 S HA -0.061 4.409 4.470 0.000 0.000 0.226 62 S C -0.728 173.917 174.600 0.074 0.000 1.033 62 S CA 0.795 58.937 58.200 -0.097 0.000 1.011 62 S CB -1.699 61.601 63.200 0.166 0.000 0.852 62 S HN 0.239 nan 8.310 nan 0.000 0.457 63 P HA 0.159 nan 4.420 nan 0.000 0.245 63 P C 0.666 178.022 177.300 0.093 0.000 1.212 63 P CA 0.459 63.574 63.100 0.024 0.000 0.774 63 P CB 0.005 31.690 31.700 -0.025 0.000 0.999 64 Q N -1.722 118.180 119.800 0.171 0.000 2.384 64 Q HA 0.091 4.431 4.340 0.000 0.000 0.207 64 Q C 0.809 176.997 176.000 0.314 0.000 0.904 64 Q CA 0.280 56.286 55.803 0.339 0.000 0.933 64 Q CB -0.770 28.195 28.738 0.379 0.000 1.077 64 Q HN 0.257 nan 8.270 nan 0.000 0.522 70 I N 1.162 121.733 120.570 0.002 0.000 2.361 70 I HA 0.034 4.204 4.170 0.000 0.000 0.251 70 I C -0.998 175.090 176.117 -0.049 0.000 1.133 70 I CA 0.607 61.895 61.300 -0.020 0.000 1.413 70 I CB -2.639 35.319 38.000 -0.069 0.000 1.073 70 I HN 0.333 nan 8.210 nan 0.000 0.424 71 P HA -0.145 nan 4.420 nan 0.000 0.223 71 P C 0.795 177.897 177.300 -0.331 0.000 1.144 71 P CA 1.132 64.058 63.100 -0.290 0.000 0.783 71 P CB -0.258 30.986 31.700 -0.760 0.000 0.771 72 F N -0.412 119.470 119.950 -0.115 0.000 2.894 72 F HA 0.210 4.737 4.527 0.000 0.000 0.310 72 F C 0.530 176.317 175.800 -0.021 0.000 1.204 72 F CA 0.050 58.028 58.000 -0.037 0.000 1.290 72 F CB -0.712 38.307 39.000 0.032 0.000 1.317 72 F HN -0.313 nan 8.300 nan 0.000 0.545 73 T N 0.160 114.763 114.554 0.081 0.000 2.807 73 T HA 0.194 4.544 4.350 0.000 0.000 0.279 73 T C -0.229 174.538 174.700 0.113 0.000 0.993 73 T CA -0.932 61.223 62.100 0.091 0.000 0.970 73 T CB 1.672 70.606 68.868 0.111 0.000 0.950 73 T HN 0.121 nan 8.240 nan 0.000 0.441 74 K N 3.346 123.779 120.400 0.055 0.000 2.315 74 K HA 0.188 4.508 4.320 0.000 0.000 0.291 74 K C -1.190 175.408 176.600 -0.003 0.000 1.074 74 K CA -0.179 56.147 56.287 0.065 0.000 0.936 74 K CB 0.110 32.638 32.500 0.048 0.000 1.049 74 K HN 0.529 nan 8.250 nan 0.000 0.471 75 Y N 4.774 125.080 120.300 0.010 0.000 2.330 75 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 75 Y C -1.753 174.157 175.900 0.016 0.000 1.036 75 Y CA -2.192 55.904 58.100 -0.006 0.000 1.125 75 Y CB 1.088 39.524 38.460 -0.039 0.000 1.194 75 Y HN 0.628 nan 8.280 nan 0.000 0.469 76 P HA 0.091 nan 4.420 nan 0.000 0.272 76 P C 0.247 177.606 177.300 0.099 0.000 1.223 76 P CA -0.169 62.976 63.100 0.075 0.000 0.784 76 P CB 0.832 32.551 31.700 0.032 0.000 0.923 77 E N 0.803 121.045 120.200 0.070 0.000 2.204 77 E HA -0.191 4.159 4.350 0.000 0.000 0.195 77 E C 0.657 177.283 176.600 0.043 0.000 0.990 77 E CA 1.290 57.724 56.400 0.055 0.000 0.821 77 E CB -0.122 29.599 29.700 0.036 0.000 0.750 77 E HN 0.597 nan 8.360 nan 0.000 0.477 78 D N -0.089 120.335 120.400 0.040 0.000 2.339 78 D HA 0.012 4.652 4.640 0.000 0.000 0.217 78 D C 0.360 176.677 176.300 0.028 0.000 1.050 78 D CA 0.081 54.099 54.000 0.031 0.000 0.856 78 D CB -0.046 40.770 40.800 0.028 0.000 0.922 78 D HN 0.100 nan 8.370 nan 0.000 0.518 79 I N 1.033 121.628 120.570 0.042 0.000 2.382 79 I HA 0.277 4.447 4.170 0.000 0.000 0.286 79 I C -2.458 173.669 176.117 0.016 0.000 1.002 79 I CA -2.524 58.788 61.300 0.020 0.000 1.135 79 I CB 1.936 39.937 38.000 0.001 0.000 1.288 79 I HN -0.395 nan 8.210 nan 0.000 0.448 80 P HA -0.065 nan 4.420 nan 0.000 0.261 80 P C -0.622 176.498 177.300 -0.301 0.000 1.183 80 P CA 0.069 63.102 63.100 -0.112 0.000 0.761 80 P CB 0.391 32.053 31.700 -0.063 0.000 0.785 81 D N 2.817 122.970 120.400 -0.413 0.000 2.453 81 D HA 0.002 4.642 4.640 0.000 0.000 0.223 81 D C 0.877 176.894 176.300 -0.472 0.000 1.183 81 D CA -0.351 53.166 54.000 -0.805 0.000 0.933 81 D CB -0.138 40.304 40.800 -0.598 0.000 1.038 81 D HN 0.336 nan 8.370 nan 0.000 0.513 82 Y N 3.376 123.355 120.300 -0.534 0.000 2.081 82 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 82 Y C 1.819 177.487 175.900 -0.387 0.000 1.163 82 Y CA 1.811 59.697 58.100 -0.357 0.000 1.135 82 Y CB -0.041 38.243 38.460 -0.294 0.000 0.970 82 Y HN 0.262 nan 8.280 nan 0.000 0.498 83 V N 0.560 120.260 119.914 -0.356 0.000 2.307 83 V HA -0.284 3.836 4.120 0.000 0.000 0.245 83 V C 2.256 178.159 176.094 -0.318 0.000 1.045 83 V CA 2.264 64.227 62.300 -0.562 0.000 1.024 83 V CB -0.543 30.852 31.823 -0.713 0.000 0.651 83 V HN 0.342 nan 8.190 nan 0.000 0.449 84 K N -0.426 119.852 120.400 -0.203 0.000 2.147 84 K HA -0.204 4.116 4.320 0.000 0.000 0.205 84 K C 2.250 178.869 176.600 0.032 0.000 1.049 84 K CA 1.370 57.657 56.287 -0.000 0.000 0.936 84 K CB -0.184 32.255 32.500 -0.101 0.000 0.722 84 K HN 0.523 nan 8.250 nan 0.000 0.446 85 Q N 0.261 119.981 119.800 -0.134 0.000 2.170 85 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 85 Q C 2.170 178.074 176.000 -0.159 0.000 0.976 85 Q CA 1.736 57.455 55.803 -0.140 0.000 0.858 85 Q CB -0.051 28.554 28.738 -0.220 0.000 0.907 85 Q HN 0.354 nan 8.270 nan 0.000 0.433 86 S N -0.342 115.186 115.700 -0.286 0.000 2.419 86 S HA -0.089 4.381 4.470 0.000 0.000 0.233 86 S C 0.539 174.977 174.600 -0.269 0.000 1.016 86 S CA 0.232 58.218 58.200 -0.357 0.000 0.974 86 S CB -0.275 62.621 63.200 -0.508 0.000 0.786 86 S HN 0.121 nan 8.310 nan 0.000 0.492 87 F N 2.694 122.658 119.950 0.023 0.000 2.380 87 F HA 0.375 4.902 4.527 0.000 0.000 0.325 87 F C -0.976 174.853 175.800 0.047 0.000 1.136 87 F CA -2.199 55.856 58.000 0.091 0.000 1.171 87 F CB 0.533 39.633 39.000 0.167 0.000 1.230 87 F HN -0.052 nan 8.300 nan 0.000 0.554 88 P HA -0.072 nan 4.420 nan 0.000 0.233 88 P C 0.639 178.097 177.300 0.262 0.000 1.167 88 P CA 1.014 64.309 63.100 0.326 0.000 0.770 88 P CB 0.208 32.014 31.700 0.177 0.000 0.837 89 E N 0.390 120.653 120.200 0.104 0.000 2.085 89 E HA 0.108 4.458 4.350 0.000 0.000 0.194 89 E C 1.425 178.016 176.600 -0.015 0.000 0.994 89 E CA 1.433 57.854 56.400 0.034 0.000 0.801 89 E CB -0.807 28.885 29.700 -0.013 0.000 0.743 89 E HN 0.355 nan 8.360 nan 0.000 0.453 90 G N -0.626 108.033 108.800 -0.234 0.000 2.610 90 G HA2 0.051 4.011 3.960 0.000 0.000 0.304 90 G HA3 0.051 4.011 3.960 0.000 0.000 0.304 90 G C -0.687 174.097 174.900 -0.193 0.000 1.309 90 G CA -0.546 44.285 45.100 -0.449 0.000 0.906 90 G HN 0.427 nan 8.290 nan 0.000 0.521 91 F N -1.872 117.901 119.950 -0.294 0.000 2.741 91 F HA 0.900 5.427 4.527 0.000 0.000 0.313 91 F C -0.106 175.707 175.800 0.022 0.000 1.153 91 F CA -0.245 57.690 58.000 -0.108 0.000 0.931 91 F CB 1.321 40.271 39.000 -0.084 0.000 1.335 91 F HN 1.419 nan 8.300 nan 0.000 0.460 92 T N -0.599 113.906 114.554 -0.081 0.000 2.924 92 T HA 0.745 5.095 4.350 0.000 0.000 0.291 92 T C -1.398 173.336 174.700 0.058 0.000 1.045 92 T CA -0.578 61.386 62.100 -0.227 0.000 1.015 92 T CB 2.082 70.874 68.868 -0.127 0.000 1.103 92 T HN 1.234 nan 8.240 nan 0.000 0.496 93 W N 0.347 121.574 121.300 -0.122 0.000 2.936 93 W HA 0.764 5.424 4.660 0.000 0.000 0.338 93 W C -1.432 174.988 176.519 -0.166 0.000 1.121 93 W CA -1.003 56.278 57.345 -0.107 0.000 1.209 93 W CB 1.025 30.436 29.460 -0.081 0.000 1.420 93 W HN 0.731 nan 8.180 nan 0.000 0.516 94 E N 2.331 122.606 120.200 0.126 0.000 2.234 94 E HA 0.465 4.815 4.350 0.000 0.000 0.266 94 E C -1.099 175.527 176.600 0.044 0.000 0.877 94 E CA -0.985 55.432 56.400 0.027 0.000 0.758 94 E CB 3.338 33.003 29.700 -0.059 0.000 1.170 94 E HN 0.366 nan 8.360 nan 0.000 0.415 95 R N 3.396 123.927 120.500 0.053 0.000 2.621 95 R HA 0.518 4.858 4.340 0.000 0.000 0.292 95 R C -1.325 174.871 176.300 -0.174 0.000 0.969 95 R CA -0.538 55.517 56.100 -0.075 0.000 0.887 95 R CB 1.025 31.306 30.300 -0.032 0.000 1.180 95 R HN 0.515 nan 8.270 nan 0.000 0.450 96 I N 4.952 125.388 120.570 -0.224 0.000 2.378 96 I HA 0.354 4.524 4.170 0.000 0.000 0.291 96 I C -0.319 175.605 176.117 -0.322 0.000 0.992 96 I CA -0.645 60.518 61.300 -0.230 0.000 1.154 96 I CB 1.980 39.882 38.000 -0.163 0.000 1.315 96 I HN 0.467 nan 8.210 nan 0.000 0.448 97 M N 6.102 125.497 119.600 -0.342 0.000 2.125 97 M HA 0.386 4.867 4.480 0.000 0.000 0.321 97 M C -0.867 175.267 176.300 -0.277 0.000 0.983 97 M CA -0.387 54.660 55.300 -0.422 0.000 0.934 97 M CB 1.257 33.555 32.600 -0.503 0.000 1.542 97 M HN 0.413 nan 8.290 nan 0.000 0.424 98 N N 3.714 122.262 118.700 -0.253 0.000 2.511 98 N HA 0.404 5.144 4.740 0.000 0.000 0.249 98 N C -1.391 174.013 175.510 -0.175 0.000 0.971 98 N CA -0.143 52.822 53.050 -0.141 0.000 0.938 98 N CB 1.059 39.504 38.487 -0.070 0.000 1.131 98 N HN 0.422 nan 8.380 nan 0.000 0.505 99 F N 0.912 120.847 119.950 -0.025 0.000 2.389 99 F HA 0.113 4.640 4.527 0.000 0.000 0.337 99 F C 2.133 177.920 175.800 -0.023 0.000 1.112 99 F CA -0.598 57.364 58.000 -0.063 0.000 1.192 99 F CB 1.103 40.086 39.000 -0.028 0.000 1.185 99 F HN 0.469 nan 8.300 nan 0.000 0.552 100 E N -0.220 120.073 120.200 0.155 0.000 2.338 100 E HA -0.192 4.158 4.350 0.000 0.000 0.197 100 E C 0.510 177.226 176.600 0.193 0.000 1.007 100 E CA 1.322 57.812 56.400 0.150 0.000 0.849 100 E CB -0.395 29.383 29.700 0.131 0.000 0.774 100 E HN 0.673 nan 8.360 nan 0.000 0.506 101 D N -0.312 120.262 120.400 0.290 0.000 2.325 101 D HA 0.121 4.761 4.640 0.000 0.000 0.225 101 D C 1.268 177.643 176.300 0.125 0.000 1.096 101 D CA 0.386 54.516 54.000 0.215 0.000 0.844 101 D CB 0.547 41.499 40.800 0.254 0.000 0.925 101 D HN 0.335 nan 8.370 nan 0.000 0.513 102 G N -0.501 108.363 108.800 0.106 0.000 2.213 102 G HA2 -0.140 3.820 3.960 0.000 0.000 0.226 102 G HA3 -0.140 3.820 3.960 0.000 0.000 0.226 102 G C 0.527 175.413 174.900 -0.024 0.000 0.992 102 G CA -0.037 45.085 45.100 0.037 0.000 0.632 102 G HN 0.787 nan 8.290 nan 0.000 0.511 103 A N -0.010 122.771 122.820 -0.064 0.000 2.477 103 A HA 0.640 4.960 4.320 0.000 0.000 0.246 103 A C 0.253 177.760 177.584 -0.127 0.000 1.078 103 A CA 0.804 52.633 52.037 -0.346 0.000 0.770 103 A CB 0.883 19.296 19.000 -0.978 0.000 1.011 103 A HN 1.243 nan 8.150 nan 0.000 0.494 104 V N 1.838 121.627 119.914 -0.208 0.000 2.638 104 V HA 0.414 4.534 4.120 0.000 0.000 0.306 104 V C -0.450 175.586 176.094 -0.097 0.000 1.052 104 V CA -0.565 61.682 62.300 -0.089 0.000 0.885 104 V CB 1.599 33.371 31.823 -0.086 0.000 0.999 104 V HN 1.056 nan 8.190 nan 0.000 0.424 105 C N 2.838 122.091 119.300 -0.079 0.000 2.455 105 C HA 0.821 5.281 4.460 0.000 0.000 0.320 105 C C 0.378 175.196 174.990 -0.286 0.000 1.226 105 C CA -0.673 58.221 59.018 -0.208 0.000 1.569 105 C CB 1.604 29.235 27.740 -0.181 0.000 2.200 105 C HN 0.965 nan 8.230 nan 0.000 0.491 106 T N 0.089 114.441 114.554 -0.337 0.000 2.792 106 T HA 0.761 5.111 4.350 0.000 0.000 0.280 106 T C -0.861 173.648 174.700 -0.320 0.000 0.990 106 T CA -0.487 61.452 62.100 -0.268 0.000 0.960 106 T CB 1.047 69.808 68.868 -0.177 0.000 0.939 106 T HN 0.464 nan 8.240 nan 0.000 0.439 107 V N 2.862 122.645 119.914 -0.218 0.000 2.577 107 V HA 0.776 4.896 4.120 0.000 0.000 0.303 107 V C -0.003 175.998 176.094 -0.156 0.000 1.042 107 V CA -0.909 61.306 62.300 -0.141 0.000 0.872 107 V CB 1.746 33.600 31.823 0.053 0.000 0.998 107 V HN 1.201 nan 8.190 nan 0.000 0.423 108 S N 3.174 118.720 115.700 -0.258 0.000 2.536 108 S HA 0.800 5.270 4.470 0.000 0.000 0.298 108 S C -0.864 173.369 174.600 -0.611 0.000 1.083 108 S CA -0.780 57.186 58.200 -0.390 0.000 0.995 108 S CB 2.004 65.064 63.200 -0.233 0.000 1.058 108 S HN 0.911 nan 8.310 nan 0.000 0.488 109 N N 0.619 118.789 118.700 -0.884 0.000 2.235 109 N HA 0.380 5.120 4.740 0.000 0.000 0.293 109 N C -2.267 172.898 175.510 -0.575 0.000 1.083 109 N CA -0.514 51.987 53.050 -0.916 0.000 0.801 109 N CB 2.193 39.544 38.487 -1.892 0.000 1.559 109 N HN 0.742 nan 8.380 nan 0.000 0.472 110 D N 1.825 122.049 120.400 -0.294 0.000 2.391 110 D HA 0.322 4.962 4.640 0.000 0.000 0.245 110 D C -1.218 175.057 176.300 -0.042 0.000 1.069 110 D CA -0.285 53.610 54.000 -0.176 0.000 0.831 110 D CB 1.527 42.297 40.800 -0.050 0.000 1.204 110 D HN 0.467 nan 8.370 nan 0.000 0.503 111 S N 1.588 117.205 115.700 -0.140 0.000 2.449 111 S HA 0.543 5.013 4.470 0.000 0.000 0.310 111 S C -0.341 174.467 174.600 0.347 0.000 1.096 111 S CA -0.710 57.597 58.200 0.179 0.000 1.095 111 S CB 1.525 64.743 63.200 0.031 0.000 1.007 111 S HN 0.555 nan 8.310 nan 0.000 0.474 112 S N 2.555 118.553 115.700 0.497 0.000 2.667 112 S HA 0.810 5.280 4.470 0.000 0.000 0.292 112 S C -0.817 174.127 174.600 0.574 0.000 1.126 112 S CA -0.842 57.667 58.200 0.515 0.000 0.881 112 S CB 1.317 64.699 63.200 0.303 0.000 1.132 112 S HN 0.679 nan 8.310 nan 0.000 0.492 113 I N 0.469 121.305 120.570 0.443 0.000 2.608 113 I HA 0.524 4.694 4.170 0.000 0.000 0.295 113 I C -1.371 174.786 176.117 0.067 0.000 1.049 113 I CA -0.608 60.777 61.300 0.143 0.000 1.063 113 I CB 1.976 39.960 38.000 -0.027 0.000 1.248 113 I HN 0.878 nan 8.210 nan 0.000 0.424 114 Q N 5.581 125.362 119.800 -0.032 0.000 2.444 114 Q HA 0.424 4.764 4.340 0.000 0.000 0.251 114 Q C 0.140 176.098 176.000 -0.070 0.000 0.939 114 Q CA 0.274 56.067 55.803 -0.016 0.000 0.740 114 Q CB 1.582 30.334 28.738 0.022 0.000 1.308 114 Q HN 1.042 nan 8.270 nan 0.000 0.461 115 G N 4.038 112.795 108.800 -0.071 0.000 2.602 115 G HA2 -0.425 3.535 3.960 0.000 0.000 0.310 115 G HA3 -0.425 3.535 3.960 0.000 0.000 0.310 115 G C 0.499 175.306 174.900 -0.155 0.000 1.183 115 G CA 0.527 45.577 45.100 -0.084 0.000 0.979 115 G HN 0.671 nan 8.290 nan 0.000 0.545 116 N N 0.518 119.139 118.700 -0.133 0.000 2.322 116 N HA 0.164 4.904 4.740 0.000 0.000 0.194 116 N C -0.280 175.109 175.510 -0.201 0.000 1.126 116 N CA 0.701 53.658 53.050 -0.155 0.000 0.845 116 N CB -0.019 38.425 38.487 -0.071 0.000 0.976 116 N HN 0.582 nan 8.380 nan 0.000 0.475 117 C N 0.897 120.061 119.300 -0.227 0.000 2.441 117 C HA 0.551 5.011 4.460 0.000 0.000 0.318 117 C C -0.670 174.173 174.990 -0.245 0.000 1.222 117 C CA -0.857 58.064 59.018 -0.162 0.000 1.474 117 C CB -0.520 27.190 27.740 -0.049 0.000 2.125 117 C HN 0.097 nan 8.230 nan 0.000 0.479 118 F N 3.185 123.130 119.950 -0.009 0.000 2.375 118 F HA 0.484 5.011 4.527 0.000 0.000 0.333 118 F C 1.057 176.724 175.800 -0.223 0.000 1.104 118 F CA 0.101 58.027 58.000 -0.123 0.000 1.149 118 F CB 1.412 40.291 39.000 -0.201 0.000 1.190 118 F HN 0.437 nan 8.300 nan 0.000 0.533 119 T N 2.798 117.383 114.554 0.052 0.000 2.792 119 T HA 0.437 4.787 4.350 0.000 0.000 0.280 119 T C -1.417 173.303 174.700 0.035 0.000 0.990 119 T CA -0.504 61.592 62.100 -0.006 0.000 0.960 119 T CB 0.377 69.333 68.868 0.147 0.000 0.939 119 T HN 0.142 nan 8.240 nan 0.000 0.439 120 Y N 1.921 122.300 120.300 0.132 0.000 2.334 120 Y HA 0.422 4.972 4.550 0.000 0.000 0.336 120 Y C 0.323 176.210 175.900 -0.023 0.000 0.960 120 Y CA -1.399 56.746 58.100 0.075 0.000 1.164 120 Y CB 0.558 39.082 38.460 0.107 0.000 1.155 120 Y HN 0.663 nan 8.280 nan 0.000 0.478 121 H N 1.558 120.772 119.070 0.240 0.000 2.519 121 H HA 0.675 5.231 4.556 0.000 0.000 0.316 121 H C -0.869 174.475 175.328 0.027 0.000 1.065 121 H CA -0.616 55.529 56.048 0.162 0.000 1.264 121 H CB 1.151 30.967 29.762 0.091 0.000 1.413 121 H HN 0.393 nan 8.280 nan 0.000 0.465 122 V N 4.478 124.482 119.914 0.149 0.000 2.588 122 V HA 0.346 4.466 4.120 0.000 0.000 0.304 122 V C -0.376 175.755 176.094 0.061 0.000 1.042 122 V CA -1.008 61.310 62.300 0.031 0.000 0.877 122 V CB 1.745 33.627 31.823 0.097 0.000 0.996 122 V HN 0.640 nan 8.190 nan 0.000 0.425 123 K N 3.845 124.243 120.400 -0.003 0.000 2.323 123 K HA 0.565 4.886 4.320 0.000 0.000 0.259 123 K C -1.445 175.202 176.600 0.078 0.000 0.947 123 K CA -0.377 55.925 56.287 0.025 0.000 0.819 123 K CB 2.639 35.124 32.500 -0.024 0.000 1.109 123 K HN 0.602 nan 8.250 nan 0.000 0.429 124 F N 1.110 121.046 119.950 -0.023 0.000 2.507 124 F HA 0.334 4.861 4.527 0.000 0.000 0.325 124 F C -0.408 175.421 175.800 0.050 0.000 1.116 124 F CA -0.471 57.562 58.000 0.056 0.000 0.930 124 F CB 1.834 40.962 39.000 0.213 0.000 1.146 124 F HN 0.350 nan 8.300 nan 0.000 0.447 125 S N 4.246 119.752 115.700 -0.322 0.000 2.789 125 S HA 0.740 5.210 4.470 0.000 0.000 0.286 125 S C -0.727 173.727 174.600 -0.245 0.000 1.153 125 S CA -0.232 57.897 58.200 -0.119 0.000 1.084 125 S CB 0.496 63.648 63.200 -0.080 0.000 1.036 125 S HN 1.115 nan 8.310 nan 0.000 0.484 126 G N 3.468 112.306 108.800 0.063 0.000 2.542 126 G HA2 0.760 4.720 3.960 0.000 0.000 0.311 126 G HA3 0.760 4.720 3.960 0.000 0.000 0.311 126 G C -1.290 173.762 174.900 0.253 0.000 1.298 126 G CA -0.737 44.487 45.100 0.207 0.000 0.973 126 G HN 1.027 nan 8.290 nan 0.000 0.487 127 L N -1.066 120.201 121.223 0.074 0.000 2.765 127 L HA 0.731 5.071 4.340 0.000 0.000 0.263 127 L C 0.052 176.826 176.870 -0.161 0.000 1.068 127 L CA -1.322 53.547 54.840 0.049 0.000 0.903 127 L CB 0.977 43.063 42.059 0.046 0.000 1.512 127 L HN 0.394 nan 8.230 nan 0.000 0.404 128 N N -1.126 117.539 118.700 -0.058 0.000 2.741 128 N HA -0.213 4.527 4.740 0.000 0.000 0.250 128 N C -0.961 174.457 175.510 -0.153 0.000 1.115 128 N CA 0.948 53.945 53.050 -0.088 0.000 0.724 128 N CB -1.603 36.826 38.487 -0.097 0.000 1.090 128 N HN 0.595 nan 8.380 nan 0.000 0.558 129 F N 1.119 121.067 119.950 -0.002 0.000 2.471 129 F HA 0.267 4.794 4.527 0.000 0.000 0.365 129 F C -1.392 174.391 175.800 -0.027 0.000 1.095 129 F CA -1.825 56.152 58.000 -0.039 0.000 1.174 129 F CB 0.394 39.341 39.000 -0.089 0.000 1.105 129 F HN -0.131 nan 8.300 nan 0.000 0.535 130 P HA 0.003 nan 4.420 nan 0.000 0.264 130 P C -1.819 175.513 177.300 0.053 0.000 1.193 130 P CA -0.975 62.165 63.100 0.066 0.000 0.763 130 P CB 0.271 31.993 31.700 0.037 0.000 0.810 131 P HA -0.198 nan 4.420 nan 0.000 0.217 131 P C 0.408 177.708 177.300 0.000 0.000 1.148 131 P CA 1.658 64.774 63.100 0.027 0.000 0.828 131 P CB 0.060 31.776 31.700 0.026 0.000 0.783 132 N N -0.769 117.926 118.700 -0.008 0.000 2.235 132 N HA 0.119 4.859 4.740 0.000 0.000 0.209 132 N C 1.078 176.555 175.510 -0.055 0.000 1.122 132 N CA 0.163 53.196 53.050 -0.028 0.000 0.845 132 N CB 0.325 38.801 38.487 -0.019 0.000 1.004 132 N HN 0.117 nan 8.380 nan 0.000 0.499 133 G N 1.255 110.016 108.800 -0.064 0.000 2.580 133 G HA2 0.248 4.208 3.960 0.000 0.000 0.278 133 G HA3 0.248 4.208 3.960 0.000 0.000 0.278 133 G C -1.492 173.285 174.900 -0.206 0.000 1.212 133 G CA -0.866 44.155 45.100 -0.133 0.000 0.939 133 G HN -0.071 nan 8.290 nan 0.000 0.513 134 P HA -0.044 nan 4.420 nan 0.000 0.221 134 P C 1.909 179.023 177.300 -0.310 0.000 1.150 134 P CA 0.283 63.165 63.100 -0.363 0.000 0.800 134 P CB 0.145 31.503 31.700 -0.571 0.000 0.787 135 V N -0.662 119.053 119.914 -0.330 0.000 2.283 135 V HA -0.184 3.936 4.120 0.000 0.000 0.243 135 V C 2.328 178.280 176.094 -0.236 0.000 1.039 135 V CA 1.682 63.793 62.300 -0.315 0.000 1.016 135 V CB -1.030 30.487 31.823 -0.509 0.000 0.650 135 V HN 0.051 nan 8.190 nan 0.000 0.449 136 M N -0.576 118.919 119.600 -0.176 0.000 2.319 136 M HA -0.028 4.452 4.480 0.000 0.000 0.265 136 M C 1.875 178.118 176.300 -0.096 0.000 1.068 136 M CA 1.230 56.470 55.300 -0.100 0.000 1.118 136 M CB -0.954 31.622 32.600 -0.040 0.000 1.395 136 M HN 0.332 nan 8.290 nan 0.000 0.435 137 Q N 0.666 120.398 119.800 -0.114 0.000 2.360 137 Q HA 0.110 4.450 4.340 0.000 0.000 0.202 137 Q C -0.096 175.832 176.000 -0.120 0.000 0.915 137 Q CA 0.052 55.793 55.803 -0.102 0.000 0.943 137 Q CB 0.192 28.874 28.738 -0.094 0.000 1.064 137 Q HN 0.474 nan 8.270 nan 0.000 0.511 138 K N 0.981 121.288 120.400 -0.154 0.000 3.419 138 K HA -0.158 4.162 4.320 0.000 0.000 0.272 138 K C 0.169 176.675 176.600 -0.157 0.000 0.973 138 K CA 0.283 56.463 56.287 -0.179 0.000 0.749 138 K CB -0.583 31.809 32.500 -0.180 0.000 1.403 138 K HN -0.004 nan 8.250 nan 0.000 0.456 139 K N 0.108 120.411 120.400 -0.162 0.000 2.399 139 K HA 0.028 4.348 4.320 0.000 0.000 0.204 139 K C 0.713 177.228 176.600 -0.141 0.000 1.023 139 K CA 0.437 56.642 56.287 -0.136 0.000 1.127 139 K CB 0.789 33.210 32.500 -0.131 0.000 0.856 139 K HN 0.561 nan 8.250 nan 0.000 0.514 140 T N -1.378 113.076 114.554 -0.167 0.000 2.922 140 T HA 0.342 4.692 4.350 0.000 0.000 0.285 140 T C 0.370 174.982 174.700 -0.147 0.000 1.005 140 T CA -0.560 61.442 62.100 -0.163 0.000 1.061 140 T CB 1.568 70.316 68.868 -0.200 0.000 1.007 140 T HN 0.037 nan 8.240 nan 0.000 0.502 141 Q N 0.890 120.616 119.800 -0.124 0.000 2.227 141 Q HA 0.469 4.809 4.340 0.000 0.000 0.332 141 Q C 0.333 176.304 176.000 -0.050 0.000 0.878 141 Q CA -0.597 55.164 55.803 -0.071 0.000 1.120 141 Q CB 0.886 29.597 28.738 -0.045 0.000 1.315 141 Q HN 1.335 nan 8.270 nan 0.000 0.414 142 G N 0.435 109.174 108.800 -0.101 0.000 2.690 142 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 142 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 142 G C -1.187 173.664 174.900 -0.080 0.000 1.277 142 G CA -1.122 43.951 45.100 -0.046 0.000 0.799 142 G HN 0.243 nan 8.290 nan 0.000 0.613 143 W N 1.060 122.410 121.300 0.083 0.000 2.261 143 W HA 0.548 5.208 4.660 0.000 0.000 0.323 143 W C 0.978 177.534 176.519 0.060 0.000 1.243 143 W CA -0.508 56.877 57.345 0.067 0.000 1.210 143 W CB 0.715 30.188 29.460 0.022 0.000 1.149 143 W HN 0.493 nan 8.180 nan 0.000 0.562 144 E N 3.601 123.991 120.200 0.317 0.000 2.404 144 E HA 0.058 4.408 4.350 0.000 0.000 0.261 144 E C -1.848 174.845 176.600 0.155 0.000 1.074 144 E CA -1.364 55.162 56.400 0.209 0.000 0.917 144 E CB -0.217 29.593 29.700 0.183 0.000 0.965 144 E HN 0.048 nan 8.360 nan 0.000 0.433 145 P HA -0.050 nan 4.420 nan 0.000 0.267 145 P C -0.483 176.822 177.300 0.008 0.000 1.200 145 P CA 0.224 63.351 63.100 0.045 0.000 0.772 145 P CB 0.555 32.277 31.700 0.036 0.000 0.855 146 S N 0.300 115.978 115.700 -0.038 0.000 2.671 146 S HA 0.690 5.160 4.470 0.000 0.000 0.299 146 S C -0.689 173.874 174.600 -0.061 0.000 1.116 146 S CA -0.830 57.326 58.200 -0.073 0.000 0.912 146 S CB 1.712 64.806 63.200 -0.176 0.000 1.130 146 S HN 0.342 nan 8.310 nan 0.000 0.501 147 S N 0.297 115.969 115.700 -0.046 0.000 2.775 147 S HA 0.332 4.802 4.470 0.000 0.000 0.277 147 S C -1.209 173.406 174.600 0.025 0.000 1.156 147 S CA -0.472 57.729 58.200 0.002 0.000 1.081 147 S CB 0.599 63.805 63.200 0.010 0.000 1.054 147 S HN 0.740 nan 8.310 nan 0.000 0.482 148 E N 3.438 123.627 120.200 -0.019 0.000 2.194 148 E HA 0.197 4.547 4.350 0.000 0.000 0.284 148 E C -0.021 176.494 176.600 -0.141 0.000 1.035 148 E CA -0.666 55.680 56.400 -0.091 0.000 0.836 148 E CB 0.576 30.198 29.700 -0.130 0.000 1.070 148 E HN 0.431 nan 8.360 nan 0.000 0.401 149 R N 5.317 125.684 120.500 -0.223 0.000 2.316 149 R HA 0.231 4.571 4.340 0.000 0.000 0.314 149 R C -1.227 174.742 176.300 -0.553 0.000 1.069 149 R CA -0.093 55.654 56.100 -0.589 0.000 0.959 149 R CB -0.114 29.952 30.300 -0.390 0.000 0.987 149 R HN 0.559 nan 8.270 nan 0.000 0.446 150 L N 6.620 127.355 121.223 -0.814 0.000 2.386 150 L HA 0.609 4.949 4.340 0.000 0.000 0.271 150 L C -0.570 175.980 176.870 -0.532 0.000 0.993 150 L CA -0.840 53.611 54.840 -0.648 0.000 0.819 150 L CB 1.603 43.153 42.059 -0.849 0.000 1.294 150 L HN 0.627 nan 8.230 nan 0.000 0.414 151 F N 1.083 120.779 119.950 -0.424 0.000 2.686 151 F HA 0.921 5.448 4.527 0.000 0.000 0.311 151 F C -0.934 174.796 175.800 -0.117 0.000 1.128 151 F CA -1.177 56.696 58.000 -0.212 0.000 0.946 151 F CB 1.336 40.269 39.000 -0.112 0.000 1.336 151 F HN 0.429 nan 8.300 nan 0.000 0.457 152 A N 2.284 125.078 122.820 -0.043 0.000 2.309 152 A HA 0.842 5.162 4.320 0.000 0.000 0.298 152 A C -0.634 176.912 177.584 -0.064 0.000 1.165 152 A CA -0.759 51.197 52.037 -0.135 0.000 0.821 152 A CB 0.935 19.942 19.000 0.010 0.000 1.102 152 A HN 0.952 nan 8.150 nan 0.000 0.500 153 R N 1.751 122.156 120.500 -0.158 0.000 2.522 153 R HA 0.464 4.804 4.340 0.000 0.000 0.273 153 R C 0.339 176.616 176.300 -0.038 0.000 1.133 153 R CA 0.365 56.446 56.100 -0.032 0.000 0.969 153 R CB 1.105 31.411 30.300 0.010 0.000 1.235 153 R HN 1.995 nan 8.270 nan 0.000 0.433 154 G N 2.252 111.058 108.800 0.010 0.000 2.341 154 G HA2 -0.216 3.744 3.960 0.000 0.000 0.292 154 G HA3 -0.216 3.744 3.960 0.000 0.000 0.292 154 G C 0.816 175.729 174.900 0.021 0.000 1.021 154 G CA 0.810 45.918 45.100 0.014 0.000 0.905 154 G HN 1.655 nan 8.290 nan 0.000 0.508 155 G N -2.119 106.703 108.800 0.037 0.000 2.162 155 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 155 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 155 G C 0.321 175.304 174.900 0.138 0.000 0.976 155 G CA 1.180 46.334 45.100 0.090 0.000 0.655 155 G HN 1.121 nan 8.290 nan 0.000 0.533 156 M N -0.601 118.997 119.600 -0.004 0.000 2.598 156 M HA 0.714 5.194 4.480 0.000 0.000 0.317 156 M C -0.421 175.627 176.300 -0.419 0.000 1.179 156 M CA -1.108 54.118 55.300 -0.123 0.000 0.936 156 M CB 2.106 34.648 32.600 -0.095 0.000 1.713 156 M HN 0.064 nan 8.290 nan 0.000 0.460 157 L N 2.663 123.466 121.223 -0.700 0.000 2.282 157 L HA 0.569 4.909 4.340 0.000 0.000 0.288 157 L C -1.395 175.268 176.870 -0.345 0.000 1.033 157 L CA -0.154 54.303 54.840 -0.639 0.000 0.807 157 L CB 0.816 42.343 42.059 -0.886 0.000 1.209 157 L HN 0.508 nan 8.230 nan 0.000 0.423 158 I N 4.775 125.022 120.570 -0.538 0.000 2.362 158 I HA 0.594 4.764 4.170 0.000 0.000 0.289 158 I C 0.537 176.449 176.117 -0.343 0.000 0.994 158 I CA -0.030 60.975 61.300 -0.492 0.000 1.158 158 I CB 1.657 39.221 38.000 -0.727 0.000 1.315 158 I HN 0.684 nan 8.210 nan 0.000 0.451 159 G N 5.173 113.879 108.800 -0.157 0.000 2.388 159 G HA2 0.550 4.510 3.960 0.000 0.000 0.330 159 G HA3 0.550 4.510 3.960 0.000 0.000 0.330 159 G C -0.779 174.043 174.900 -0.130 0.000 1.142 159 G CA -0.512 44.525 45.100 -0.104 0.000 0.908 159 G HN 0.511 nan 8.290 nan 0.000 0.473 160 N N 1.257 119.867 118.700 -0.150 0.000 2.295 160 N HA 0.339 5.079 4.740 0.000 0.000 0.293 160 N C -1.540 173.817 175.510 -0.256 0.000 1.040 160 N CA -0.646 52.285 53.050 -0.197 0.000 0.840 160 N CB 2.507 40.877 38.487 -0.195 0.000 1.468 160 N HN 0.444 nan 8.380 nan 0.000 0.478 161 N N 1.545 120.061 118.700 -0.307 0.000 2.397 161 N HA 0.345 5.085 4.740 0.000 0.000 0.291 161 N C -1.591 173.688 175.510 -0.384 0.000 1.065 161 N CA -0.396 52.468 53.050 -0.311 0.000 0.884 161 N CB 1.139 39.453 38.487 -0.288 0.000 1.551 161 N HN 0.328 nan 8.380 nan 0.000 0.487 162 F N 3.518 123.405 119.950 -0.104 0.000 2.423 162 F HA 0.345 4.872 4.527 0.000 0.000 0.356 162 F C 0.969 176.685 175.800 -0.141 0.000 1.170 162 F CA -0.434 57.508 58.000 -0.097 0.000 1.163 162 F CB 0.475 39.441 39.000 -0.058 0.000 1.318 162 F HN 0.140 nan 8.300 nan 0.000 0.569 163 M N 2.540 122.111 119.600 -0.047 0.000 2.368 163 M HA 0.696 5.176 4.480 0.000 0.000 0.311 163 M C -0.171 176.226 176.300 0.161 0.000 1.168 163 M CA -0.516 54.732 55.300 -0.087 0.000 1.044 163 M CB 1.692 33.977 32.600 -0.524 0.000 1.506 163 M HN 0.485 nan 8.290 nan 0.000 0.475 164 A N 2.371 125.377 122.820 0.310 0.000 2.465 164 A HA 0.698 5.018 4.320 0.000 0.000 0.292 164 A C -1.362 176.415 177.584 0.321 0.000 1.041 164 A CA -0.680 51.529 52.037 0.286 0.000 0.718 164 A CB 1.187 20.282 19.000 0.159 0.000 1.266 164 A HN 0.785 nan 8.150 nan 0.000 0.403 165 L N 2.384 123.684 121.223 0.128 0.000 2.292 165 L HA 0.375 4.715 4.340 0.000 0.000 0.284 165 L C 0.339 177.244 176.870 0.059 0.000 1.065 165 L CA -0.482 54.307 54.840 -0.085 0.000 0.806 165 L CB 1.489 43.394 42.059 -0.256 0.000 1.175 165 L HN 0.699 nan 8.230 nan 0.000 0.431 166 K N 3.888 124.276 120.400 -0.021 0.000 2.270 166 K HA 0.458 4.778 4.320 0.000 0.000 0.276 166 K C -0.835 175.695 176.600 -0.116 0.000 1.023 166 K CA -0.234 55.977 56.287 -0.126 0.000 0.955 166 K CB 0.842 33.285 32.500 -0.095 0.000 0.975 166 K HN 0.405 nan 8.250 nan 0.000 0.471 167 L N 1.768 122.905 121.223 -0.143 0.000 2.331 167 L HA 0.277 4.617 4.340 0.000 0.000 0.275 167 L C 0.375 177.189 176.870 -0.093 0.000 1.022 167 L CA -0.792 53.988 54.840 -0.101 0.000 0.812 167 L CB 1.573 43.586 42.059 -0.077 0.000 1.257 167 L HN 0.654 nan 8.230 nan 0.000 0.435 168 E N 1.283 121.436 120.200 -0.079 0.000 2.417 168 E HA 0.172 4.522 4.350 0.000 0.000 0.261 168 E C 0.892 177.459 176.600 -0.054 0.000 1.000 168 E CA 0.982 57.346 56.400 -0.060 0.000 0.919 168 E CB 0.410 30.076 29.700 -0.056 0.000 0.955 168 E HN 0.802 nan 8.360 nan 0.000 0.455 169 G N 2.734 111.508 108.800 -0.044 0.000 2.195 169 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 169 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 169 G C 0.525 175.401 174.900 -0.040 0.000 0.984 169 G CA -0.128 44.950 45.100 -0.036 0.000 0.633 169 G HN 1.456 nan 8.290 nan 0.000 0.525 170 G N -1.567 107.197 108.800 -0.060 0.000 2.619 170 G HA2 0.557 4.517 3.960 0.000 0.000 0.686 170 G HA3 0.557 4.517 3.960 0.000 0.000 0.686 170 G C 0.936 175.782 174.900 -0.090 0.000 1.256 170 G CA 0.962 46.017 45.100 -0.076 0.000 0.826 170 G HN 2.665 nan 8.290 nan 0.000 0.619 171 G N -0.653 108.072 108.800 -0.126 0.000 2.655 171 G HA2 0.433 4.393 3.960 0.000 0.000 0.680 171 G HA3 0.433 4.393 3.960 0.000 0.000 0.680 171 G C -0.651 174.102 174.900 -0.245 0.000 1.302 171 G CA 0.545 45.595 45.100 -0.083 0.000 0.872 171 G HN 2.032 nan 8.290 nan 0.000 0.540 172 H N -1.581 117.531 119.070 0.070 0.000 2.747 172 H HA 0.637 5.193 4.556 0.000 0.000 0.371 172 H C -1.110 174.328 175.328 0.183 0.000 1.161 172 H CA -0.436 55.673 56.048 0.101 0.000 1.167 172 H CB 1.979 31.788 29.762 0.079 0.000 1.732 172 H HN 0.741 nan 8.280 nan 0.000 0.544 173 Y N 2.923 123.327 120.300 0.173 0.000 2.376 173 Y HA 0.379 4.929 4.550 0.000 0.000 0.326 173 Y C -1.572 174.471 175.900 0.238 0.000 0.970 173 Y CA -1.027 57.170 58.100 0.163 0.000 1.248 173 Y CB 0.338 38.857 38.460 0.098 0.000 1.117 173 Y HN 0.479 nan 8.280 nan 0.000 0.476 174 L N 6.012 127.230 121.223 -0.009 0.000 2.371 174 L HA 0.496 4.836 4.340 0.000 0.000 0.272 174 L C -0.254 176.549 176.870 -0.113 0.000 1.124 174 L CA -0.635 54.200 54.840 -0.009 0.000 0.816 174 L CB 1.079 43.166 42.059 0.045 0.000 1.129 174 L HN 0.748 nan 8.230 nan 0.000 0.448 175 C N 2.880 122.166 119.300 -0.024 0.000 2.701 175 C HA 0.308 4.768 4.460 0.000 0.000 0.336 175 C C -0.353 174.642 174.990 0.008 0.000 1.123 175 C CA -0.580 58.343 59.018 -0.158 0.000 1.326 175 C CB 1.601 29.138 27.740 -0.339 0.000 1.833 175 C HN 0.922 nan 8.230 nan 0.000 0.473 176 E N 3.750 123.947 120.200 -0.005 0.000 2.174 176 E HA 0.503 4.853 4.350 0.000 0.000 0.282 176 E C -1.411 175.245 176.600 0.092 0.000 0.992 176 E CA -0.361 56.053 56.400 0.022 0.000 0.803 176 E CB 0.702 30.398 29.700 -0.005 0.000 1.090 176 E HN 0.546 nan 8.360 nan 0.000 0.396 177 F N 3.416 123.194 119.950 -0.287 0.000 2.420 177 F HA 0.363 4.890 4.527 0.000 0.000 0.342 177 F C 0.463 176.101 175.800 -0.270 0.000 1.113 177 F CA -0.789 57.041 58.000 -0.284 0.000 1.059 177 F CB 1.361 40.176 39.000 -0.309 0.000 1.128 177 F HN 0.268 nan 8.300 nan 0.000 0.475 178 K N 2.551 122.875 120.400 -0.128 0.000 2.450 178 K HA 0.522 4.842 4.320 0.000 0.000 0.257 178 K C -1.360 175.115 176.600 -0.209 0.000 0.953 178 K CA -0.310 55.884 56.287 -0.154 0.000 0.844 178 K CB 1.156 33.573 32.500 -0.139 0.000 1.103 178 K HN 0.691 nan 8.250 nan 0.000 0.429 179 T N 2.301 116.701 114.554 -0.258 0.000 2.812 179 T HA 0.294 4.644 4.350 0.000 0.000 0.282 179 T C -0.714 173.658 174.700 -0.547 0.000 0.990 179 T CA -0.577 61.265 62.100 -0.431 0.000 0.960 179 T CB 1.646 70.141 68.868 -0.621 0.000 0.948 179 T HN 0.401 nan 8.240 nan 0.000 0.438 180 T N 3.482 117.761 114.554 -0.460 0.000 2.770 180 T HA 0.457 4.807 4.350 0.000 0.000 0.283 180 T C -0.895 173.604 174.700 -0.334 0.000 0.988 180 T CA -0.515 61.369 62.100 -0.360 0.000 0.957 180 T CB 0.163 68.920 68.868 -0.185 0.000 0.930 180 T HN 0.422 nan 8.240 nan 0.000 0.443 181 Y N 2.159 122.452 120.300 -0.011 0.000 2.328 181 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 181 Y C 0.745 176.758 175.900 0.188 0.000 1.008 181 Y CA -0.987 57.216 58.100 0.171 0.000 1.129 181 Y CB 1.049 39.551 38.460 0.071 0.000 1.185 181 Y HN 0.346 nan 8.280 nan 0.000 0.476 182 K N 2.800 123.480 120.400 0.467 0.000 2.507 182 K HA 0.679 4.999 4.320 0.000 0.000 0.253 182 K C -0.625 176.191 176.600 0.359 0.000 0.969 182 K CA -0.672 55.822 56.287 0.346 0.000 0.908 182 K CB 1.652 34.251 32.500 0.166 0.000 1.127 182 K HN 0.749 nan 8.250 nan 0.000 0.437 183 A N 2.455 125.462 122.820 0.312 0.000 2.407 183 A HA 0.120 4.440 4.320 0.000 0.000 0.248 183 A C 0.429 178.022 177.584 0.015 0.000 1.082 183 A CA -0.162 51.888 52.037 0.023 0.000 0.785 183 A CB 0.288 19.058 19.000 -0.383 0.000 1.020 183 A HN 0.777 nan 8.150 nan 0.000 0.489 184 K N 0.236 120.620 120.400 -0.027 0.000 2.458 184 K HA 0.056 4.376 4.320 0.000 0.000 0.194 184 K C -0.046 176.533 176.600 -0.035 0.000 1.024 184 K CA 0.630 56.905 56.287 -0.020 0.000 1.108 184 K CB -0.159 32.329 32.500 -0.021 0.000 0.846 184 K HN 0.741 nan 8.250 nan 0.000 0.518 185 K N -0.172 120.190 120.400 -0.063 0.000 2.556 185 K HA 0.360 4.680 4.320 0.000 0.000 0.274 185 K C -3.169 173.383 176.600 -0.080 0.000 0.966 185 K CA -1.900 54.352 56.287 -0.059 0.000 0.865 185 K CB 1.198 33.662 32.500 -0.059 0.000 1.444 185 K HN -0.314 nan 8.250 nan 0.000 0.433 186 P HA 0.045 nan 4.420 nan 0.000 0.268 186 P C -0.371 176.876 177.300 -0.089 0.000 1.204 186 P CA -0.404 62.666 63.100 -0.050 0.000 0.768 186 P CB 0.947 32.635 31.700 -0.021 0.000 0.842 187 V N -0.343 119.503 119.914 -0.114 0.000 3.158 187 V HA 0.532 4.652 4.120 0.000 0.000 0.311 187 V C -0.130 175.926 176.094 -0.065 0.000 1.181 187 V CA -1.458 60.757 62.300 -0.141 0.000 1.054 187 V CB 1.839 33.477 31.823 -0.308 0.000 1.085 187 V HN 0.394 nan 8.190 nan 0.000 0.446 188 K N 2.106 122.472 120.400 -0.058 0.000 2.383 188 K HA 0.313 4.633 4.320 0.000 0.000 0.286 188 K C -0.354 176.260 176.600 0.024 0.000 1.051 188 K CA -0.480 55.798 56.287 -0.014 0.000 0.974 188 K CB 0.466 32.953 32.500 -0.022 0.000 0.968 188 K HN 0.664 nan 8.250 nan 0.000 0.475 189 M N 6.309 125.946 119.600 0.062 0.000 2.217 189 M HA 0.225 4.705 4.480 0.000 0.000 0.354 189 M C -1.906 174.438 176.300 0.072 0.000 1.225 189 M CA -2.615 52.748 55.300 0.105 0.000 1.137 189 M CB 0.209 32.868 32.600 0.097 0.000 1.576 189 M HN 0.512 nan 8.290 nan 0.000 0.461 190 P HA 0.352 nan 4.420 nan 0.000 0.278 190 P C 0.064 177.440 177.300 0.127 0.000 1.266 190 P CA -0.328 62.804 63.100 0.054 0.000 0.807 190 P CB 0.667 32.366 31.700 -0.001 0.000 1.094 191 G N -0.555 108.329 108.800 0.141 0.000 2.563 191 G HA2 0.173 4.133 3.960 0.000 0.000 0.283 191 G HA3 0.173 4.133 3.960 0.000 0.000 0.283 191 G C -1.041 174.063 174.900 0.341 0.000 1.309 191 G CA -0.577 44.649 45.100 0.210 0.000 1.022 191 G HN 0.452 nan 8.290 nan 0.000 0.501 192 Y N 2.321 122.719 120.300 0.164 0.000 2.729 192 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 192 Y C 1.061 177.042 175.900 0.134 0.000 1.208 192 Y CA 0.813 58.974 58.100 0.101 0.000 1.521 192 Y CB -0.194 38.285 38.460 0.033 0.000 1.233 192 Y HN 0.680 nan 8.280 nan 0.000 0.539 193 H N 3.118 122.015 119.070 -0.288 0.000 2.905 193 H HA 0.412 4.968 4.556 0.000 0.000 0.280 193 H C -2.066 172.967 175.328 -0.492 0.000 1.445 193 H CA -1.116 54.828 56.048 -0.174 0.000 1.165 193 H CB 0.882 30.637 29.762 -0.011 0.000 1.857 193 H HN 0.498 nan 8.280 nan 0.000 0.567 194 Y N -0.693 119.547 120.300 -0.099 0.000 2.545 194 Y HA 0.513 5.063 4.550 0.000 0.000 0.348 194 Y C -0.467 175.360 175.900 -0.121 0.000 1.002 194 Y CA -0.965 57.032 58.100 -0.172 0.000 1.039 194 Y CB 2.685 41.086 38.460 -0.098 0.000 1.271 194 Y HN 0.421 nan 8.280 nan 0.000 0.467 195 V N 3.085 122.990 119.914 -0.015 0.000 2.407 195 V HA 0.309 4.429 4.120 0.000 0.000 0.291 195 V C -0.915 175.155 176.094 -0.040 0.000 1.018 195 V CA -0.967 61.293 62.300 -0.066 0.000 0.842 195 V CB 1.423 33.175 31.823 -0.119 0.000 0.996 195 V HN 0.683 nan 8.190 nan 0.000 0.426 196 D N 4.970 125.346 120.400 -0.039 0.000 2.225 196 D HA 0.530 5.170 4.640 0.000 0.000 0.248 196 D C -0.078 176.195 176.300 -0.044 0.000 1.096 196 D CA -0.246 53.732 54.000 -0.037 0.000 0.863 196 D CB 1.862 42.643 40.800 -0.032 0.000 1.156 196 D HN 0.405 nan 8.370 nan 0.000 0.450 197 R N 1.219 121.690 120.500 -0.048 0.000 2.807 197 R HA 0.467 4.807 4.340 0.000 0.000 0.276 197 R C -0.280 176.008 176.300 -0.021 0.000 0.979 197 R CA -0.922 55.152 56.100 -0.044 0.000 0.928 197 R CB 2.755 33.008 30.300 -0.080 0.000 1.191 197 R HN 0.211 nan 8.270 nan 0.000 0.471 198 K N 3.223 123.625 120.400 0.004 0.000 2.545 198 K HA 0.353 4.673 4.320 0.000 0.000 0.252 198 K C -1.552 175.079 176.600 0.052 0.000 0.948 198 K CA -0.463 55.844 56.287 0.034 0.000 0.827 198 K CB 1.319 33.844 32.500 0.042 0.000 1.128 198 K HN 0.491 nan 8.250 nan 0.000 0.429 199 L N 4.505 125.776 121.223 0.079 0.000 2.325 199 L HA 0.489 4.829 4.340 0.000 0.000 0.281 199 L C -1.407 175.570 176.870 0.179 0.000 1.004 199 L CA -0.489 54.422 54.840 0.119 0.000 0.823 199 L CB 1.353 43.473 42.059 0.102 0.000 1.236 199 L HN 0.751 nan 8.230 nan 0.000 0.415 200 D N 3.789 124.289 120.400 0.168 0.000 2.780 200 D HA 0.260 4.900 4.640 0.000 0.000 0.242 200 D C -0.654 175.763 176.300 0.195 0.000 1.135 200 D CA -0.245 53.860 54.000 0.175 0.000 0.859 200 D CB 3.191 44.069 40.800 0.130 0.000 1.530 200 D HN 0.114 nan 8.370 nan 0.000 0.493 201 V N 2.200 122.248 119.914 0.224 0.000 2.439 201 V HA 0.098 4.218 4.120 0.000 0.000 0.271 201 V C 1.616 177.821 176.094 0.185 0.000 1.040 201 V CA 0.328 62.770 62.300 0.237 0.000 1.002 201 V CB 0.841 32.841 31.823 0.295 0.000 1.000 201 V HN 0.732 nan 8.190 nan 0.000 0.477 202 T N 0.879 115.516 114.554 0.138 0.000 3.014 202 T HA 0.196 4.546 4.350 0.000 0.000 0.250 202 T C 0.650 175.375 174.700 0.043 0.000 1.060 202 T CA -0.016 62.135 62.100 0.085 0.000 1.040 202 T CB 0.170 69.075 68.868 0.061 0.000 0.971 202 T HN 0.490 nan 8.240 nan 0.000 0.497 203 N N 0.888 119.615 118.700 0.045 0.000 2.710 203 N HA 0.446 5.186 4.740 0.000 0.000 0.257 203 N C -1.922 173.573 175.510 -0.024 0.000 1.327 203 N CA -0.557 52.456 53.050 -0.062 0.000 0.861 203 N CB 2.267 40.706 38.487 -0.080 0.000 1.532 203 N HN 0.705 nan 8.380 nan 0.000 0.499 204 H N -1.940 117.032 119.070 -0.163 0.000 3.005 204 H HA 0.405 4.961 4.556 0.000 0.000 0.311 204 H C -1.030 174.104 175.328 -0.324 0.000 1.366 204 H CA -1.036 54.844 56.048 -0.280 0.000 1.210 204 H CB 0.070 29.605 29.762 -0.379 0.000 1.894 204 H HN 0.512 nan 8.280 nan 0.000 0.520 205 N N 0.421 118.990 118.700 -0.218 0.000 2.405 205 N HA 0.192 4.932 4.740 0.000 0.000 0.269 205 N C 0.388 175.755 175.510 -0.239 0.000 1.249 205 N CA -0.730 52.188 53.050 -0.221 0.000 0.974 205 N CB 0.847 39.236 38.487 -0.164 0.000 1.204 205 N HN 0.783 nan 8.380 nan 0.000 0.565 206 K N -1.279 119.010 120.400 -0.185 0.000 2.097 206 K HA -0.137 4.183 4.320 0.000 0.000 0.206 206 K C 0.093 176.596 176.600 -0.162 0.000 1.049 206 K CA 1.805 57.998 56.287 -0.157 0.000 0.933 206 K CB -0.214 32.230 32.500 -0.093 0.000 0.717 206 K HN 0.739 nan 8.250 nan 0.000 0.442 207 D N -1.575 118.747 120.400 -0.129 0.000 2.402 207 D HA -0.048 4.592 4.640 0.000 0.000 0.216 207 D C -0.524 175.803 176.300 0.045 0.000 1.128 207 D CA -0.503 53.483 54.000 -0.022 0.000 0.833 207 D CB -0.311 40.472 40.800 -0.029 0.000 0.971 207 D HN 0.196 nan 8.370 nan 0.000 0.503 208 Y N 0.152 120.368 120.300 -0.141 0.000 4.079 208 Y HA -0.307 4.243 4.550 0.000 0.000 0.223 208 Y C 1.689 177.402 175.900 -0.311 0.000 1.155 208 Y CA 0.949 58.895 58.100 -0.257 0.000 1.805 208 Y CB -2.729 35.553 38.460 -0.296 0.000 1.571 208 Y HN 0.293 nan 8.280 nan 0.000 0.654 209 T N -5.454 109.023 114.554 -0.128 0.000 3.067 209 T HA 0.230 4.580 4.350 0.000 0.000 0.261 209 T C 0.628 175.225 174.700 -0.172 0.000 1.110 209 T CA 0.815 62.838 62.100 -0.129 0.000 1.113 209 T CB 0.302 69.127 68.868 -0.071 0.000 0.917 209 T HN 0.214 nan 8.240 nan 0.000 0.499 210 S N 0.476 116.054 115.700 -0.204 0.000 2.532 210 S HA 0.709 5.179 4.470 0.000 0.000 0.299 210 S C -1.001 173.441 174.600 -0.265 0.000 1.105 210 S CA -0.714 57.360 58.200 -0.209 0.000 1.018 210 S CB 2.238 65.353 63.200 -0.142 0.000 1.021 210 S HN 0.229 nan 8.310 nan 0.000 0.483 211 V N 2.435 122.162 119.914 -0.313 0.000 2.888 211 V HA 0.518 4.638 4.120 0.000 0.000 0.309 211 V C -0.569 175.449 176.094 -0.126 0.000 1.114 211 V CA -0.737 61.386 62.300 -0.296 0.000 0.940 211 V CB 2.122 33.489 31.823 -0.761 0.000 1.021 211 V HN 0.872 nan 8.190 nan 0.000 0.426 212 E N 2.620 122.804 120.200 -0.027 0.000 2.187 212 E HA 0.615 4.965 4.350 0.000 0.000 0.268 212 E C -1.264 175.396 176.600 0.100 0.000 0.896 212 E CA -0.539 55.876 56.400 0.024 0.000 0.766 212 E CB 1.953 31.653 29.700 0.001 0.000 1.142 212 E HN 0.718 nan 8.360 nan 0.000 0.408 213 Q N 1.894 121.771 119.800 0.128 0.000 2.394 213 Q HA 0.477 4.817 4.340 0.000 0.000 0.273 213 Q C -1.514 174.564 176.000 0.131 0.000 1.089 213 Q CA -0.805 55.103 55.803 0.176 0.000 0.812 213 Q CB 2.627 31.520 28.738 0.259 0.000 1.353 213 Q HN 0.560 nan 8.270 nan 0.000 0.438 214 C N 1.697 121.075 119.300 0.129 0.000 2.498 214 C HA 0.646 5.106 4.460 0.000 0.000 0.316 214 C C -1.044 174.007 174.990 0.102 0.000 1.209 214 C CA -0.069 59.009 59.018 0.100 0.000 1.518 214 C CB 1.150 28.941 27.740 0.084 0.000 2.147 214 C HN 0.987 nan 8.230 nan 0.000 0.483 215 E N 4.757 125.008 120.200 0.085 0.000 2.292 215 E HA 0.599 4.949 4.350 0.000 0.000 0.272 215 E C -1.414 175.224 176.600 0.064 0.000 0.881 215 E CA -0.561 55.881 56.400 0.071 0.000 0.754 215 E CB 1.398 31.135 29.700 0.061 0.000 1.201 215 E HN 0.671 nan 8.360 nan 0.000 0.425 216 I N 2.618 123.219 120.570 0.052 0.000 2.406 216 I HA 0.352 4.522 4.170 0.000 0.000 0.290 216 I C -0.563 175.570 176.117 0.026 0.000 0.999 216 I CA -0.715 60.614 61.300 0.048 0.000 1.124 216 I CB 1.341 39.367 38.000 0.044 0.000 1.289 216 I HN 0.350 nan 8.210 nan 0.000 0.441 217 S N 7.296 123.013 115.700 0.028 0.000 2.647 217 S HA 0.711 5.181 4.470 0.000 0.000 0.300 217 S C -0.400 174.187 174.600 -0.021 0.000 1.129 217 S CA -0.471 57.727 58.200 -0.004 0.000 1.029 217 S CB 1.785 64.984 63.200 -0.001 0.000 1.007 217 S HN 0.390 nan 8.310 nan 0.000 0.484 218 I N 2.364 122.901 120.570 -0.056 0.000 2.478 218 I HA 0.545 4.715 4.170 0.000 0.000 0.287 218 I C 0.084 176.108 176.117 -0.154 0.000 1.042 218 I CA -0.868 60.380 61.300 -0.087 0.000 1.067 218 I CB 1.756 39.731 38.000 -0.043 0.000 1.233 218 I HN 0.665 nan 8.210 nan 0.000 0.431 219 A N 6.725 129.358 122.820 -0.312 0.000 2.340 219 A HA 0.873 5.193 4.320 0.000 0.000 0.268 219 A C -0.094 177.371 177.584 -0.198 0.000 1.100 219 A CA -0.242 51.549 52.037 -0.410 0.000 0.803 219 A CB 0.561 18.833 19.000 -1.214 0.000 1.043 219 A HN 0.905 nan 8.150 nan 0.000 0.488 220 R N 0.865 121.335 120.500 -0.049 0.000 2.710 220 R HA 0.563 4.903 4.340 0.000 0.000 0.270 220 R C -1.167 175.216 176.300 0.138 0.000 1.021 220 R CA -0.983 55.131 56.100 0.024 0.000 0.889 220 R CB 1.172 31.482 30.300 0.018 0.000 1.243 220 R HN 0.515 nan 8.270 nan 0.000 0.464 221 K N 1.118 121.591 120.400 0.120 0.000 2.138 221 K HA 0.290 4.610 4.320 0.000 0.000 0.251 221 K C -2.201 174.511 176.600 0.187 0.000 1.015 221 K CA -1.708 54.688 56.287 0.181 0.000 0.917 221 K CB 0.435 33.008 32.500 0.122 0.000 1.021 221 K HN 0.416 nan 8.250 nan 0.000 0.485 222 P HA -0.123 nan 4.420 nan 0.000 0.263 222 P C 0.589 177.909 177.300 0.033 0.000 1.175 222 P CA 0.105 63.295 63.100 0.150 0.000 0.761 222 P CB 0.466 32.302 31.700 0.225 0.000 0.794 223 V N 3.386 123.267 119.914 -0.056 0.000 2.261 223 V HA -0.139 3.981 4.120 0.000 0.000 0.246 223 V C 1.097 177.179 176.094 -0.020 0.000 1.047 223 V CA 1.599 63.871 62.300 -0.046 0.000 1.015 223 V CB -0.295 31.478 31.823 -0.083 0.000 0.642 223 V HN 0.311 nan 8.190 nan 0.000 0.446 224 V N 0.689 120.590 119.914 -0.022 0.000 2.333 224 V HA 0.783 4.903 4.120 0.000 0.000 0.274 224 V C 0.074 176.175 176.094 0.012 0.000 1.028 224 V CA 0.268 62.565 62.300 -0.006 0.000 0.851 224 V CB 0.419 32.233 31.823 -0.014 0.000 1.000 224 V HN 0.440 nan 8.190 nan 0.000 0.456 225 A N 0.000 122.831 122.820 0.018 0.000 2.254 225 A HA 0.000 4.320 4.320 0.000 0.000 0.244 225 A CA 0.000 52.054 52.037 0.028 0.000 0.836 225 A CB 0.000 19.029 19.000 0.048 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486