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 2zkq_1_a DATA FIRST_RESID 4 DATA SEQUENCE QMTLRGTLKG HXGWVTQIAT TPQFPDMILS ASRDKTIIMW KLTRDETNYG DATA SEQUENCE IPQRALRGHS HFVSDVVISS DGQFALSGSW DGTLRLWDLT TGTTTRRFVG DATA SEQUENCE HTKDVLSVAF SSDNRQIVSG SRDKTIKLWN TLGVCKYTVQ DESXSEWVSC DATA SEQUENCE VRFSPNSSNP IIVSCGWDKL VKVWNLANCK LKTNHIGHTG YLNTVTVSPD DATA SEQUENCE GSLCASGGKD GQAMLWDLNE GKHLYTLDGG DIINALCFSP NRYWLCAATG DATA SEQUENCE PSIKIWDLEG KIIVDELKQE VISTSSKAEP PQCTSLAWSA DGQTLFAGYT DATA SEQUENCE DNLVRVWQ 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 4 Q CA 0.000 55.773 55.803 -0.049 0.000 1.022 4 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 5 M N 2.728 122.329 119.600 0.001 0.000 2.294 5 M HA 0.454 4.934 4.480 0.000 0.000 0.335 5 M C -0.176 176.309 176.300 0.309 0.000 1.079 5 M CA -0.760 54.613 55.300 0.122 0.000 0.982 5 M CB 1.971 34.595 32.600 0.040 0.000 1.651 5 M HN 0.713 nan 8.290 nan 0.000 0.437 6 T N 0.384 115.145 114.554 0.346 0.000 2.859 6 T HA 0.493 4.843 4.350 0.000 0.000 0.281 6 T C -0.426 174.369 174.700 0.159 0.000 1.005 6 T CA -0.956 61.321 62.100 0.294 0.000 1.025 6 T CB 1.324 70.252 68.868 0.101 0.000 0.977 6 T HN 0.540 nan 8.240 nan 0.000 0.458 7 L N 3.380 124.424 121.223 -0.297 0.000 2.536 7 L HA 0.338 4.678 4.340 0.000 0.000 0.282 7 L C 1.677 178.269 176.870 -0.464 0.000 1.174 7 L CA 0.046 54.324 54.840 -0.937 0.000 0.989 7 L CB -0.590 40.851 42.059 -1.030 0.000 1.311 7 L HN 0.876 nan 8.230 nan 0.000 0.455 8 R N 3.061 123.346 120.500 -0.358 0.000 2.073 8 R HA 0.097 4.437 4.340 0.000 0.000 0.234 8 R C 0.501 176.669 176.300 -0.221 0.000 1.134 8 R CA 1.059 57.029 56.100 -0.216 0.000 0.952 8 R CB 0.109 30.315 30.300 -0.157 0.000 0.850 8 R HN 0.761 nan 8.270 nan 0.000 0.433 9 G N -1.388 107.245 108.800 -0.278 0.000 2.733 9 G HA2 0.357 4.317 3.960 0.000 0.000 0.297 9 G HA3 0.357 4.317 3.960 0.000 0.000 0.297 9 G C -1.522 173.224 174.900 -0.256 0.000 1.422 9 G CA -0.523 44.442 45.100 -0.225 0.000 0.942 9 G HN 0.028 nan 8.290 nan 0.000 0.510 10 T N 2.392 116.811 114.554 -0.225 0.000 2.788 10 T HA 0.354 4.704 4.350 0.000 0.000 0.296 10 T C 0.377 174.937 174.700 -0.233 0.000 1.009 10 T CA -0.280 61.705 62.100 -0.191 0.000 0.949 10 T CB 0.644 69.417 68.868 -0.158 0.000 0.946 10 T HN 0.347 nan 8.240 nan 0.000 0.453 11 L N 4.652 125.757 121.223 -0.196 0.000 2.433 11 L HA 0.304 4.644 4.340 0.000 0.000 0.284 11 L C 0.854 177.591 176.870 -0.220 0.000 1.120 11 L CA -0.138 54.535 54.840 -0.278 0.000 0.879 11 L CB -0.240 41.753 42.059 -0.110 0.000 1.232 11 L HN 0.385 nan 8.230 nan 0.000 0.454 12 K N 1.525 121.737 120.400 -0.314 0.000 2.148 12 K HA 0.749 5.069 4.320 0.000 0.000 0.239 12 K C 0.829 177.490 176.600 0.102 0.000 1.018 12 K CA -0.011 56.202 56.287 -0.124 0.000 0.923 12 K CB 1.586 34.013 32.500 -0.122 0.000 1.117 12 K HN 0.615 nan 8.250 nan 0.000 0.477 13 G N -0.226 108.726 108.800 0.254 0.000 3.898 13 G HA2 -0.136 3.824 3.960 0.000 0.000 0.196 13 G HA3 -0.136 3.824 3.960 0.000 0.000 0.196 13 G C -0.284 174.815 174.900 0.331 0.000 1.322 13 G CA -0.497 44.851 45.100 0.413 0.000 0.942 13 G HN 0.592 nan 8.290 nan 0.000 0.400 17 W N 3.010 124.343 121.300 0.055 0.000 2.295 17 W HA 0.634 5.294 4.660 0.000 0.000 0.333 17 W C 0.205 176.727 176.519 0.005 0.000 0.990 17 W CA -1.434 55.924 57.345 0.021 0.000 1.453 17 W CB 0.585 30.079 29.460 0.056 0.000 1.263 17 W HN 0.198 nan 8.180 nan 0.000 0.380 18 V N 3.752 123.614 119.914 -0.087 0.000 2.479 18 V HA -0.086 4.034 4.120 0.000 0.000 0.284 18 V C 1.356 177.238 176.094 -0.353 0.000 0.981 18 V CA 1.573 63.521 62.300 -0.585 0.000 1.139 18 V CB -0.573 30.719 31.823 -0.885 0.000 0.947 18 V HN 0.677 nan 8.190 nan 0.000 0.468 19 T N 0.733 115.219 114.554 -0.114 0.000 2.990 19 T HA 0.251 4.601 4.350 0.000 0.000 0.249 19 T C 0.458 175.219 174.700 0.101 0.000 1.039 19 T CA 0.052 62.191 62.100 0.064 0.000 1.036 19 T CB 0.447 69.439 68.868 0.208 0.000 0.994 19 T HN 0.522 nan 8.240 nan 0.000 0.489 20 Q N 0.880 120.800 119.800 0.200 0.000 2.429 20 Q HA 0.521 4.861 4.340 0.000 0.000 0.247 20 Q C -1.549 174.672 176.000 0.368 0.000 0.915 20 Q CA -0.688 55.267 55.803 0.253 0.000 0.971 20 Q CB 1.346 30.211 28.738 0.212 0.000 1.468 20 Q HN 0.636 nan 8.270 nan 0.000 0.439 21 I N 0.097 120.796 120.570 0.214 0.000 2.676 21 I HA 1.033 5.203 4.170 0.000 0.000 0.309 21 I C -0.511 175.655 176.117 0.082 0.000 0.990 21 I CA -1.164 60.243 61.300 0.179 0.000 1.168 21 I CB 2.199 40.291 38.000 0.152 0.000 1.343 21 I HN 0.630 nan 8.210 nan 0.000 0.482 22 A N 3.396 126.240 122.820 0.041 0.000 2.258 22 A HA 0.530 4.851 4.320 0.000 0.000 0.316 22 A C 0.255 177.766 177.584 -0.121 0.000 1.279 22 A CA -0.514 51.519 52.037 -0.007 0.000 0.876 22 A CB 0.150 19.164 19.000 0.023 0.000 1.170 22 A HN 0.823 nan 8.150 nan 0.000 0.520 23 T N 2.216 116.606 114.554 -0.273 0.000 2.828 23 T HA -0.031 4.319 4.350 0.000 0.000 0.282 23 T C 1.014 175.531 174.700 -0.304 0.000 1.031 23 T CA 1.602 63.344 62.100 -0.595 0.000 1.136 23 T CB -0.160 68.453 68.868 -0.425 0.000 1.057 23 T HN 0.981 nan 8.240 nan 0.000 0.499 24 T N 5.363 119.749 114.554 -0.280 0.000 2.781 24 T HA 0.016 4.366 4.350 0.000 0.000 0.270 24 T C -1.951 172.755 174.700 0.010 0.000 1.022 24 T CA -1.010 61.081 62.100 -0.015 0.000 1.144 24 T CB 0.007 68.946 68.868 0.118 0.000 1.039 24 T HN 0.327 nan 8.240 nan 0.000 0.494 25 P HA 0.060 nan 4.420 nan 0.000 0.273 25 P C 0.798 178.122 177.300 0.040 0.000 1.252 25 P CA -0.313 62.820 63.100 0.054 0.000 0.809 25 P CB 0.366 32.123 31.700 0.094 0.000 1.017 26 Q N -0.064 119.729 119.800 -0.011 0.000 2.197 26 Q HA -0.161 4.179 4.340 0.000 0.000 0.211 26 Q C -0.079 175.739 176.000 -0.304 0.000 0.993 26 Q CA 1.659 57.369 55.803 -0.155 0.000 0.883 26 Q CB -0.925 27.680 28.738 -0.222 0.000 0.916 26 Q HN 0.395 nan 8.270 nan 0.000 0.418 27 F N 1.527 121.497 119.950 0.032 0.000 2.444 27 F HA 0.194 4.721 4.527 0.000 0.000 0.360 27 F C -1.329 174.497 175.800 0.043 0.000 1.106 27 F CA -2.033 55.988 58.000 0.034 0.000 1.170 27 F CB 0.921 39.937 39.000 0.028 0.000 1.113 27 F HN 0.125 nan 8.300 nan 0.000 0.521 28 P HA -0.075 nan 4.420 nan 0.000 0.251 28 P C 0.144 177.535 177.300 0.151 0.000 1.251 28 P CA 0.741 63.927 63.100 0.144 0.000 0.763 28 P CB 0.292 32.056 31.700 0.107 0.000 1.067 29 D N -0.264 120.232 120.400 0.161 0.000 2.146 29 D HA 0.049 4.689 4.640 0.000 0.000 0.209 29 D C 1.403 177.783 176.300 0.134 0.000 0.973 29 D CA 0.846 54.923 54.000 0.128 0.000 0.860 29 D CB -0.545 40.318 40.800 0.105 0.000 1.015 29 D HN 0.174 nan 8.370 nan 0.000 0.465 30 M N 0.374 120.057 119.600 0.137 0.000 2.113 30 M HA 0.273 4.753 4.480 0.000 0.000 0.288 30 M C 0.047 176.435 176.300 0.146 0.000 1.225 30 M CA 0.460 55.842 55.300 0.138 0.000 1.148 30 M CB 1.122 33.793 32.600 0.119 0.000 1.388 30 M HN -0.027 nan 8.290 nan 0.000 0.469 31 I N 0.249 120.919 120.570 0.167 0.000 2.793 31 I HA 0.296 4.466 4.170 0.000 0.000 0.295 31 I C -2.145 174.089 176.117 0.196 0.000 1.610 31 I CA -0.639 60.751 61.300 0.149 0.000 0.986 31 I CB 1.644 39.734 38.000 0.150 0.000 1.402 31 I HN 0.436 nan 8.210 nan 0.000 0.500 32 L N 4.744 126.049 121.223 0.137 0.000 2.362 32 L HA 0.658 4.998 4.340 0.000 0.000 0.271 32 L C -0.712 176.238 176.870 0.133 0.000 1.002 32 L CA -0.212 54.702 54.840 0.122 0.000 0.818 32 L CB 2.161 44.236 42.059 0.028 0.000 1.298 32 L HN 0.424 nan 8.230 nan 0.000 0.420 33 S N 1.864 117.634 115.700 0.115 0.000 2.789 33 S HA 0.818 5.288 4.470 0.000 0.000 0.286 33 S C -0.748 173.429 174.600 -0.704 0.000 1.153 33 S CA -0.603 57.645 58.200 0.080 0.000 1.084 33 S CB 1.578 65.053 63.200 0.459 0.000 1.036 33 S HN 0.667 nan 8.310 nan 0.000 0.484 34 A N 2.749 124.891 122.820 -1.130 0.000 2.319 34 A HA 0.880 5.200 4.320 0.000 0.000 0.310 34 A C -0.116 177.234 177.584 -0.391 0.000 1.152 34 A CA -0.582 51.043 52.037 -0.687 0.000 0.783 34 A CB 0.940 19.808 19.000 -0.220 0.000 1.184 34 A HN 0.616 nan 8.150 nan 0.000 0.474 35 S N 1.067 116.675 115.700 -0.154 0.000 2.704 35 S HA 0.468 4.938 4.470 0.000 0.000 0.296 35 S C 0.877 175.599 174.600 0.203 0.000 1.138 35 S CA -0.975 57.338 58.200 0.188 0.000 0.875 35 S CB 1.463 64.779 63.200 0.195 0.000 1.151 35 S HN 0.693 nan 8.310 nan 0.000 0.500 36 R N 1.308 121.990 120.500 0.304 0.000 2.152 36 R HA -0.099 4.241 4.340 0.000 0.000 0.232 36 R C 1.088 177.453 176.300 0.107 0.000 1.117 36 R CA 1.541 57.809 56.100 0.279 0.000 0.981 36 R CB -0.547 29.971 30.300 0.364 0.000 0.870 36 R HN 0.746 nan 8.270 nan 0.000 0.451 37 D N 1.362 121.821 120.400 0.099 0.000 2.403 37 D HA -0.160 4.480 4.640 0.000 0.000 0.227 37 D C -0.009 176.280 176.300 -0.018 0.000 0.995 37 D CA 0.483 54.509 54.000 0.043 0.000 0.928 37 D CB -0.217 40.626 40.800 0.071 0.000 0.887 37 D HN 0.135 nan 8.370 nan 0.000 0.529 38 K N -1.146 119.221 120.400 -0.055 0.000 3.069 38 K HA -0.134 4.186 4.320 0.000 0.000 0.267 38 K C -0.627 175.920 176.600 -0.088 0.000 1.082 38 K CA 1.033 57.264 56.287 -0.093 0.000 0.782 38 K CB -2.568 29.879 32.500 -0.088 0.000 1.230 38 K HN 0.272 nan 8.250 nan 0.000 0.488 39 T N 0.905 115.406 114.554 -0.089 0.000 2.829 39 T HA 0.613 4.963 4.350 0.000 0.000 0.280 39 T C 0.203 174.786 174.700 -0.195 0.000 0.999 39 T CA -0.707 61.315 62.100 -0.132 0.000 0.983 39 T CB 1.606 70.424 68.868 -0.082 0.000 0.968 39 T HN 0.128 nan 8.240 nan 0.000 0.446 40 I N 3.615 124.019 120.570 -0.277 0.000 2.328 40 I HA 0.402 4.572 4.170 0.000 0.000 0.287 40 I C -0.320 175.645 176.117 -0.254 0.000 1.012 40 I CA -0.611 60.507 61.300 -0.303 0.000 1.195 40 I CB 0.797 38.553 38.000 -0.407 0.000 1.350 40 I HN 0.443 nan 8.210 nan 0.000 0.464 41 I N 6.623 127.089 120.570 -0.174 0.000 2.336 41 I HA 0.342 4.512 4.170 0.000 0.000 0.292 41 I C 0.000 176.008 176.117 -0.182 0.000 0.991 41 I CA -0.419 60.742 61.300 -0.231 0.000 1.227 41 I CB 1.575 39.452 38.000 -0.204 0.000 1.366 41 I HN 0.578 nan 8.210 nan 0.000 0.466 42 M N 6.926 126.388 119.600 -0.230 0.000 2.069 42 M HA 0.325 4.805 4.480 0.000 0.000 0.349 42 M C -1.625 174.546 176.300 -0.215 0.000 1.194 42 M CA -0.269 54.983 55.300 -0.079 0.000 1.081 42 M CB 0.525 33.176 32.600 0.087 0.000 1.500 42 M HN 0.457 nan 8.290 nan 0.000 0.438 43 W N 4.317 125.633 121.300 0.027 0.000 2.512 43 W HA 0.450 5.110 4.660 0.000 0.000 0.335 43 W C -0.258 176.273 176.519 0.021 0.000 1.088 43 W CA -0.527 56.828 57.345 0.017 0.000 1.236 43 W CB 0.879 30.355 29.460 0.026 0.000 1.307 43 W HN 0.425 nan 8.180 nan 0.000 0.567 44 K N 3.021 123.554 120.400 0.222 0.000 2.316 44 K HA 0.307 4.627 4.320 0.000 0.000 0.267 44 K C -0.601 176.095 176.600 0.160 0.000 1.025 44 K CA -0.982 55.396 56.287 0.151 0.000 0.896 44 K CB 0.637 33.180 32.500 0.071 0.000 1.124 44 K HN 0.494 nan 8.250 nan 0.000 0.451 45 L N 5.849 127.156 121.223 0.138 0.000 2.774 45 L HA -0.025 4.315 4.340 0.000 0.000 0.284 45 L C 0.064 176.972 176.870 0.063 0.000 1.149 45 L CA 1.333 56.229 54.840 0.094 0.000 1.069 45 L CB -0.701 41.405 42.059 0.079 0.000 1.407 45 L HN 0.951 nan 8.230 nan 0.000 0.460 46 T N 1.451 116.041 114.554 0.060 0.000 2.616 46 T HA 0.412 4.762 4.350 0.000 0.000 0.208 46 T C -0.212 174.508 174.700 0.033 0.000 0.849 46 T CA -0.849 61.276 62.100 0.041 0.000 1.360 46 T CB 0.561 69.456 68.868 0.045 0.000 1.829 46 T HN 0.401 nan 8.240 nan 0.000 0.431 47 R N 0.966 121.489 120.500 0.039 0.000 2.502 47 R HA 0.451 4.791 4.340 0.000 0.000 0.300 47 R C -1.408 174.931 176.300 0.066 0.000 0.984 47 R CA 0.018 56.141 56.100 0.038 0.000 0.882 47 R CB 0.887 31.198 30.300 0.018 0.000 1.180 47 R HN 0.861 nan 8.270 nan 0.000 0.444 48 D N 2.499 122.963 120.400 0.106 0.000 2.699 48 D HA -0.208 4.432 4.640 0.000 0.000 0.239 48 D C -1.146 175.236 176.300 0.136 0.000 1.136 48 D CA 1.361 55.449 54.000 0.148 0.000 0.668 48 D CB -0.340 40.511 40.800 0.085 0.000 1.060 48 D HN 0.704 nan 8.370 nan 0.000 0.429 49 E N 0.400 120.715 120.200 0.192 0.000 2.207 49 E HA 0.367 4.717 4.350 0.000 0.000 0.250 49 E C -1.047 175.589 176.600 0.059 0.000 0.890 49 E CA -0.561 55.894 56.400 0.092 0.000 0.749 49 E CB 0.735 30.475 29.700 0.067 0.000 1.193 49 E HN 0.087 nan 8.360 nan 0.000 0.423 50 T N 4.348 118.789 114.554 -0.188 0.000 2.801 50 T HA 0.172 4.522 4.350 0.000 0.000 0.306 50 T C 0.848 175.310 174.700 -0.397 0.000 1.020 50 T CA -0.741 61.054 62.100 -0.507 0.000 0.948 50 T CB 0.711 69.074 68.868 -0.842 0.000 0.962 50 T HN 0.383 nan 8.240 nan 0.000 0.465 51 N N 2.119 120.603 118.700 -0.361 0.000 2.120 51 N HA -0.027 4.713 4.740 0.000 0.000 0.188 51 N C -0.340 174.628 175.510 -0.903 0.000 1.024 51 N CA 1.364 54.093 53.050 -0.535 0.000 0.852 51 N CB -0.033 38.247 38.487 -0.344 0.000 1.003 51 N HN 0.617 nan 8.380 nan 0.000 0.424 52 Y N -1.978 118.164 120.300 -0.264 0.000 2.534 52 Y HA 0.572 5.122 4.550 0.000 0.000 0.345 52 Y C 0.373 176.073 175.900 -0.334 0.000 1.031 52 Y CA -1.359 56.587 58.100 -0.257 0.000 1.022 52 Y CB 2.199 40.530 38.460 -0.216 0.000 1.292 52 Y HN -0.139 nan 8.280 nan 0.000 0.459 53 G N 2.884 111.607 108.800 -0.129 0.000 3.378 53 G HA2 0.486 4.446 3.960 0.000 0.000 0.332 53 G HA3 0.486 4.446 3.960 0.000 0.000 0.332 53 G C -0.854 173.945 174.900 -0.168 0.000 1.490 53 G CA -0.450 44.540 45.100 -0.183 0.000 1.068 53 G HN 0.573 nan 8.290 nan 0.000 0.492 54 I N 3.905 124.320 120.570 -0.258 0.000 2.406 54 I HA 0.145 4.315 4.170 0.000 0.000 0.293 54 I C -1.664 174.258 176.117 -0.325 0.000 1.101 54 I CA -1.666 59.402 61.300 -0.388 0.000 1.334 54 I CB 0.949 38.479 38.000 -0.783 0.000 1.421 54 I HN 0.221 nan 8.210 nan 0.000 0.513 55 P HA -0.077 nan 4.420 nan 0.000 0.266 55 P C -0.641 176.600 177.300 -0.097 0.000 1.195 55 P CA -0.194 62.843 63.100 -0.107 0.000 0.768 55 P CB 0.511 32.189 31.700 -0.036 0.000 0.838 56 Q N 2.985 122.764 119.800 -0.034 0.000 2.465 56 Q HA 0.038 4.378 4.340 0.000 0.000 0.237 56 Q C 0.262 176.432 176.000 0.284 0.000 1.288 56 Q CA 0.579 56.440 55.803 0.098 0.000 0.888 56 Q CB -0.311 28.451 28.738 0.040 0.000 1.570 56 Q HN 0.359 nan 8.270 nan 0.000 0.532 57 R N 0.920 121.736 120.500 0.526 0.000 2.202 57 R HA 0.566 4.906 4.340 0.000 0.000 0.334 57 R C -0.275 176.334 176.300 0.514 0.000 1.036 57 R CA -0.324 56.081 56.100 0.510 0.000 0.878 57 R CB 0.828 31.446 30.300 0.530 0.000 1.067 57 R HN 0.307 nan 8.270 nan 0.000 0.457 58 A N 3.650 126.613 122.820 0.238 0.000 2.330 58 A HA 0.488 4.808 4.320 0.000 0.000 0.327 58 A C -1.062 176.482 177.584 -0.067 0.000 1.155 58 A CA -0.742 51.274 52.037 -0.035 0.000 0.803 58 A CB 1.127 19.902 19.000 -0.375 0.000 1.208 58 A HN 0.567 nan 8.150 nan 0.000 0.477 59 L N 2.764 123.934 121.223 -0.088 0.000 2.324 59 L HA 0.518 4.858 4.340 0.000 0.000 0.274 59 L C 0.525 177.269 176.870 -0.210 0.000 1.012 59 L CA 0.114 54.902 54.840 -0.087 0.000 0.859 59 L CB 0.004 42.077 42.059 0.024 0.000 1.224 59 L HN 0.845 nan 8.230 nan 0.000 0.429 60 R N 3.204 123.546 120.500 -0.265 0.000 3.205 60 R HA -0.159 4.181 4.340 0.000 0.000 0.249 60 R C 0.239 176.263 176.300 -0.460 0.000 0.937 60 R CA 0.756 56.679 56.100 -0.296 0.000 0.641 60 R CB -1.957 28.244 30.300 -0.165 0.000 1.114 60 R HN 0.955 nan 8.270 nan 0.000 0.451 61 G N -0.902 107.438 108.800 -0.767 0.000 2.500 61 G HA2 0.386 4.346 3.960 0.000 0.000 0.299 61 G HA3 0.386 4.346 3.960 0.000 0.000 0.299 61 G C -1.737 172.593 174.900 -0.950 0.000 1.242 61 G CA -0.796 43.689 45.100 -1.025 0.000 0.859 61 G HN 0.249 nan 8.290 nan 0.000 0.481 62 H N 0.640 119.277 119.070 -0.721 0.000 3.172 62 H HA 0.433 4.989 4.556 0.000 0.000 0.322 62 H C 0.325 175.731 175.328 0.130 0.000 1.003 62 H CA 0.154 56.096 56.048 -0.176 0.000 1.466 62 H CB 1.803 31.565 29.762 -0.000 0.000 1.673 62 H HN 0.538 nan 8.280 nan 0.000 0.512 63 S N 0.798 116.695 115.700 0.329 0.000 2.511 63 S HA -0.028 4.442 4.470 0.000 0.000 0.214 63 S C 0.727 175.536 174.600 0.349 0.000 0.997 63 S CA -0.211 58.309 58.200 0.534 0.000 0.908 63 S CB 0.345 63.887 63.200 0.571 0.000 0.803 63 S HN 0.663 nan 8.310 nan 0.000 0.504 64 H N 0.938 120.143 119.070 0.225 0.000 2.546 64 H HA 0.363 4.919 4.556 0.000 0.000 0.365 64 H C -0.427 174.978 175.328 0.128 0.000 1.220 64 H CA -0.298 55.812 56.048 0.104 0.000 1.386 64 H CB 0.143 29.955 29.762 0.083 0.000 1.510 64 H HN 0.206 nan 8.280 nan 0.000 0.591 65 F N -0.065 119.057 119.950 -1.380 0.000 1.509 65 F HA -0.298 4.229 4.527 0.000 0.000 0.160 65 F C -0.554 175.183 175.800 -0.106 0.000 0.405 65 F CA 0.850 58.643 58.000 -0.345 0.000 0.467 65 F CB -0.052 39.105 39.000 0.262 0.000 0.806 65 F HN 0.313 nan 8.300 nan 0.000 0.656 66 V N 3.768 123.825 119.914 0.238 0.000 2.569 66 V HA 0.227 4.347 4.120 0.000 0.000 0.301 66 V C -0.001 176.196 176.094 0.172 0.000 1.044 66 V CA -0.260 62.125 62.300 0.140 0.000 0.874 66 V CB 1.761 33.618 31.823 0.056 0.000 1.002 66 V HN 0.824 nan 8.190 nan 0.000 0.424 67 S N 2.513 118.255 115.700 0.069 0.000 2.470 67 S HA 0.103 4.573 4.470 0.000 0.000 0.222 67 S C 0.296 174.941 174.600 0.076 0.000 1.024 67 S CA 0.662 58.885 58.200 0.039 0.000 0.931 67 S CB 0.045 63.182 63.200 -0.105 0.000 0.791 67 S HN 1.049 nan 8.310 nan 0.000 0.513 68 D N -1.035 119.408 120.400 0.071 0.000 2.570 68 D HA 0.652 5.292 4.640 0.000 0.000 0.244 68 D C -1.101 175.244 176.300 0.076 0.000 1.178 68 D CA -0.810 53.241 54.000 0.085 0.000 0.881 68 D CB 1.776 42.618 40.800 0.071 0.000 1.453 68 D HN -0.056 nan 8.370 nan 0.000 0.447 69 V N -0.046 119.916 119.914 0.080 0.000 3.147 69 V HA 0.823 4.943 4.120 0.000 0.000 0.306 69 V C -1.393 174.740 176.094 0.065 0.000 1.209 69 V CA -0.408 61.926 62.300 0.056 0.000 1.023 69 V CB 1.943 33.776 31.823 0.018 0.000 1.059 69 V HN 1.107 nan 8.190 nan 0.000 0.435 70 V N 2.836 122.777 119.914 0.045 0.000 3.159 70 V HA 0.719 4.839 4.120 0.000 0.000 0.308 70 V C -0.984 175.110 176.094 0.001 0.000 1.190 70 V CA -0.837 61.480 62.300 0.028 0.000 1.037 70 V CB 2.084 33.907 31.823 0.001 0.000 1.060 70 V HN 0.774 nan 8.190 nan 0.000 0.437 71 I N 1.940 122.496 120.570 -0.023 0.000 2.404 71 I HA 0.452 4.622 4.170 0.000 0.000 0.293 71 I C 0.555 176.623 176.117 -0.081 0.000 0.992 71 I CA -0.443 60.841 61.300 -0.025 0.000 1.149 71 I CB 1.947 39.944 38.000 -0.006 0.000 1.315 71 I HN 0.844 nan 8.210 nan 0.000 0.446 72 S N 3.295 118.971 115.700 -0.041 0.000 2.537 72 S HA -0.005 4.465 4.470 0.000 0.000 0.286 72 S C 1.512 176.087 174.600 -0.041 0.000 1.299 72 S CA 0.018 58.187 58.200 -0.052 0.000 1.067 72 S CB 0.684 63.934 63.200 0.084 0.000 0.864 72 S HN 0.806 nan 8.310 nan 0.000 0.494 73 S N 3.807 119.467 115.700 -0.067 0.000 2.380 73 S HA -0.200 4.270 4.470 0.000 0.000 0.229 73 S C 1.157 175.763 174.600 0.009 0.000 1.043 73 S CA 1.731 59.919 58.200 -0.020 0.000 1.038 73 S CB -0.730 62.464 63.200 -0.010 0.000 0.872 73 S HN 0.822 nan 8.310 nan 0.000 0.456 74 D N 1.804 122.219 120.400 0.024 0.000 2.265 74 D HA 0.090 4.730 4.640 0.000 0.000 0.208 74 D C 1.785 178.109 176.300 0.040 0.000 0.977 74 D CA 1.314 55.340 54.000 0.043 0.000 0.871 74 D CB -1.024 39.810 40.800 0.057 0.000 0.925 74 D HN 0.696 nan 8.370 nan 0.000 0.485 75 G N 0.275 109.089 108.800 0.023 0.000 2.189 75 G HA2 -0.432 3.528 3.960 0.000 0.000 0.267 75 G HA3 -0.432 3.528 3.960 0.000 0.000 0.267 75 G C 1.068 175.911 174.900 -0.095 0.000 0.975 75 G CA 0.789 45.891 45.100 0.003 0.000 0.644 75 G HN 0.396 nan 8.290 nan 0.000 0.537 76 Q N -1.259 118.438 119.800 -0.173 0.000 2.084 76 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 76 Q C 0.535 176.030 176.000 -0.841 0.000 0.978 76 Q CA 1.155 56.655 55.803 -0.505 0.000 0.844 76 Q CB 0.076 28.470 28.738 -0.574 0.000 0.898 76 Q HN 0.616 nan 8.270 nan 0.000 0.426 77 F N -1.107 118.815 119.950 -0.047 0.000 2.561 77 F HA 0.621 5.148 4.527 0.000 0.000 0.321 77 F C -0.192 175.585 175.800 -0.038 0.000 1.065 77 F CA -1.238 56.733 58.000 -0.047 0.000 0.934 77 F CB 1.411 40.372 39.000 -0.065 0.000 1.215 77 F HN -0.175 nan 8.300 nan 0.000 0.471 78 A N 2.396 125.311 122.820 0.159 0.000 2.356 78 A HA 0.957 5.277 4.320 0.000 0.000 0.323 78 A C -1.301 176.407 177.584 0.207 0.000 1.119 78 A CA -0.664 51.447 52.037 0.123 0.000 0.790 78 A CB 1.172 20.193 19.000 0.034 0.000 1.273 78 A HN 0.764 nan 8.150 nan 0.000 0.452 79 L N 0.861 122.161 121.223 0.129 0.000 2.333 79 L HA 0.825 5.165 4.340 0.000 0.000 0.263 79 L C 0.196 177.142 176.870 0.126 0.000 1.014 79 L CA -0.544 54.376 54.840 0.133 0.000 0.820 79 L CB 2.417 44.485 42.059 0.014 0.000 1.352 79 L HN 0.943 nan 8.230 nan 0.000 0.421 80 S N -0.105 115.684 115.700 0.149 0.000 2.588 80 S HA 0.983 5.453 4.470 0.000 0.000 0.269 80 S C -0.784 173.875 174.600 0.097 0.000 1.157 80 S CA -0.087 58.180 58.200 0.111 0.000 0.824 80 S CB 2.270 65.534 63.200 0.107 0.000 1.126 80 S HN 1.171 nan 8.310 nan 0.000 0.464 81 G N 0.024 108.864 108.800 0.068 0.000 2.322 81 G HA2 0.735 4.695 3.960 0.000 0.000 0.295 81 G HA3 0.735 4.695 3.960 0.000 0.000 0.295 81 G C -0.722 174.189 174.900 0.019 0.000 1.369 81 G CA 0.264 45.397 45.100 0.055 0.000 0.821 81 G HN 2.185 nan 8.290 nan 0.000 0.536 82 S N -2.305 113.396 115.700 0.002 0.000 2.680 82 S HA 0.346 4.816 4.470 0.000 0.000 0.276 82 S C 0.343 174.905 174.600 -0.064 0.000 1.189 82 S CA 0.227 58.402 58.200 -0.042 0.000 0.909 82 S CB -0.310 62.934 63.200 0.074 0.000 1.227 82 S HN 1.061 nan 8.310 nan 0.000 0.501 83 W N 1.160 122.567 121.300 0.179 0.000 2.274 83 W HA -0.182 4.478 4.660 0.000 0.000 0.314 83 W C 2.062 178.680 176.519 0.164 0.000 1.254 83 W CA 1.961 59.413 57.345 0.177 0.000 1.265 83 W CB -0.654 28.946 29.460 0.234 0.000 1.141 83 W HN 0.963 nan 8.180 nan 0.000 0.505 84 D N -1.230 119.423 120.400 0.422 0.000 2.158 84 D HA -0.133 4.507 4.640 0.000 0.000 0.197 84 D C 2.014 178.326 176.300 0.020 0.000 0.995 84 D CA 2.479 56.592 54.000 0.188 0.000 0.846 84 D CB -0.548 40.417 40.800 0.276 0.000 0.941 84 D HN 0.142 nan 8.370 nan 0.000 0.456 85 G N -0.583 108.252 108.800 0.058 0.000 2.136 85 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 85 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 85 G C 0.374 175.300 174.900 0.044 0.000 0.989 85 G CA 0.837 45.961 45.100 0.039 0.000 0.682 85 G HN 0.715 nan 8.290 nan 0.000 0.522 86 T N -2.237 112.347 114.554 0.050 0.000 2.912 86 T HA 0.750 5.100 4.350 0.000 0.000 0.288 86 T C -0.457 174.247 174.700 0.006 0.000 1.030 86 T CA -0.909 61.216 62.100 0.041 0.000 1.020 86 T CB 2.668 71.622 68.868 0.143 0.000 1.056 86 T HN 1.042 nan 8.240 nan 0.000 0.480 87 L N 1.884 123.036 121.223 -0.118 0.000 2.296 87 L HA 0.721 5.061 4.340 0.000 0.000 0.286 87 L C -0.584 176.165 176.870 -0.200 0.000 1.023 87 L CA -0.553 54.198 54.840 -0.149 0.000 0.812 87 L CB 1.060 42.965 42.059 -0.256 0.000 1.223 87 L HN 0.675 nan 8.230 nan 0.000 0.421 88 R N 4.279 124.689 120.500 -0.150 0.000 2.393 88 R HA 0.615 4.955 4.340 0.000 0.000 0.310 88 R C -1.258 174.783 176.300 -0.432 0.000 0.968 88 R CA -0.540 55.333 56.100 -0.378 0.000 0.867 88 R CB 1.460 31.660 30.300 -0.167 0.000 1.124 88 R HN 0.554 nan 8.270 nan 0.000 0.450 89 L N 3.741 124.553 121.223 -0.684 0.000 2.262 89 L HA 0.476 4.816 4.340 0.000 0.000 0.288 89 L C -1.443 175.049 176.870 -0.630 0.000 1.035 89 L CA -0.256 54.288 54.840 -0.494 0.000 0.820 89 L CB 0.416 42.207 42.059 -0.447 0.000 1.204 89 L HN 0.576 nan 8.230 nan 0.000 0.424 90 W N 4.264 125.528 121.300 -0.061 0.000 2.314 90 W HA 0.302 4.962 4.660 0.000 0.000 0.310 90 W C -0.005 176.554 176.519 0.066 0.000 1.075 90 W CA -0.598 56.716 57.345 -0.051 0.000 1.253 90 W CB 0.996 30.390 29.460 -0.110 0.000 1.238 90 W HN 0.437 nan 8.180 nan 0.000 0.440 91 D N 3.619 124.146 120.400 0.212 0.000 2.344 91 D HA 0.076 4.716 4.640 0.000 0.000 0.253 91 D C 1.004 177.183 176.300 -0.202 0.000 1.255 91 D CA 0.271 54.232 54.000 -0.065 0.000 0.894 91 D CB 0.972 41.793 40.800 0.036 0.000 1.067 91 D HN 0.407 nan 8.370 nan 0.000 0.492 92 L N 2.584 123.593 121.223 -0.358 0.000 2.201 92 L HA -0.146 4.194 4.340 0.000 0.000 0.212 92 L C 2.268 178.944 176.870 -0.323 0.000 1.105 92 L CA 0.737 55.306 54.840 -0.451 0.000 0.775 92 L CB -0.454 41.365 42.059 -0.400 0.000 0.913 92 L HN 0.375 nan 8.230 nan 0.000 0.440 93 T N -1.067 113.302 114.554 -0.309 0.000 2.653 93 T HA -0.168 4.182 4.350 0.000 0.000 0.268 93 T C 0.955 175.597 174.700 -0.096 0.000 1.035 93 T CA 1.584 63.570 62.100 -0.189 0.000 1.154 93 T CB -0.265 68.476 68.868 -0.211 0.000 0.862 93 T HN 0.270 nan 8.240 nan 0.000 0.441 94 T N 1.384 115.884 114.554 -0.089 0.000 3.042 94 T HA 0.533 4.883 4.350 0.000 0.000 0.356 94 T C 1.110 175.802 174.700 -0.013 0.000 1.233 94 T CA -0.140 61.942 62.100 -0.029 0.000 1.038 94 T CB 0.790 69.650 68.868 -0.013 0.000 1.089 94 T HN 0.505 nan 8.240 nan 0.000 0.531 95 G N 3.970 112.792 108.800 0.037 0.000 2.665 95 G HA2 -0.297 3.663 3.960 0.000 0.000 0.326 95 G HA3 -0.297 3.663 3.960 0.000 0.000 0.326 95 G C 0.038 174.946 174.900 0.014 0.000 1.231 95 G CA 0.542 45.705 45.100 0.105 0.000 0.992 95 G HN 0.763 nan 8.290 nan 0.000 0.549 96 T N 1.334 115.911 114.554 0.039 0.000 2.985 96 T HA 0.646 4.996 4.350 0.000 0.000 0.315 96 T C -0.157 174.643 174.700 0.166 0.000 1.001 96 T CA 0.533 62.649 62.100 0.026 0.000 1.016 96 T CB 1.338 70.213 68.868 0.012 0.000 0.993 96 T HN 1.421 nan 8.240 nan 0.000 0.454 97 T N -0.411 114.288 114.554 0.242 0.000 2.923 97 T HA 0.552 4.902 4.350 0.000 0.000 0.311 97 T C -0.459 174.294 174.700 0.087 0.000 1.183 97 T CA -0.802 61.426 62.100 0.215 0.000 1.020 97 T CB 1.610 70.523 68.868 0.076 0.000 1.165 97 T HN 0.202 nan 8.240 nan 0.000 0.482 98 T N 2.704 117.079 114.554 -0.298 0.000 2.723 98 T HA 0.273 4.623 4.350 0.000 0.000 0.297 98 T C 1.446 175.846 174.700 -0.500 0.000 0.925 98 T CA -0.564 61.006 62.100 -0.884 0.000 1.030 98 T CB 1.024 69.121 68.868 -1.286 0.000 0.905 98 T HN 0.747 nan 8.240 nan 0.000 0.502 99 R N 3.006 123.262 120.500 -0.405 0.000 2.083 99 R HA -0.060 4.280 4.340 0.000 0.000 0.237 99 R C 0.892 176.978 176.300 -0.356 0.000 1.137 99 R CA 1.266 57.206 56.100 -0.266 0.000 0.951 99 R CB 0.224 30.428 30.300 -0.159 0.000 0.851 99 R HN 0.743 nan 8.270 nan 0.000 0.434 100 R N -1.927 118.232 120.500 -0.569 0.000 2.710 100 R HA 0.286 4.626 4.340 0.000 0.000 0.270 100 R C -1.665 174.113 176.300 -0.871 0.000 1.021 100 R CA -0.846 54.946 56.100 -0.513 0.000 0.889 100 R CB 0.764 30.866 30.300 -0.331 0.000 1.243 100 R HN -0.109 nan 8.270 nan 0.000 0.464 101 F N 0.752 120.557 119.950 -0.242 0.000 2.493 101 F HA 0.461 4.988 4.527 0.000 0.000 0.329 101 F C -0.327 175.339 175.800 -0.223 0.000 1.126 101 F CA -1.028 56.842 58.000 -0.218 0.000 0.937 101 F CB 2.505 41.419 39.000 -0.144 0.000 1.146 101 F HN 0.135 nan 8.300 nan 0.000 0.442 102 V N 2.932 122.719 119.914 -0.211 0.000 2.350 102 V HA 0.681 4.801 4.120 0.000 0.000 0.276 102 V C 0.312 176.226 176.094 -0.301 0.000 1.028 102 V CA -0.619 61.429 62.300 -0.419 0.000 0.860 102 V CB 1.189 32.435 31.823 -0.962 0.000 0.990 102 V HN 0.891 nan 8.190 nan 0.000 0.453 103 G N 2.223 110.979 108.800 -0.073 0.000 2.416 103 G HA2 0.584 4.544 3.960 0.000 0.000 0.324 103 G HA3 0.584 4.544 3.960 0.000 0.000 0.324 103 G C -0.060 175.034 174.900 0.323 0.000 1.194 103 G CA -0.001 45.159 45.100 0.100 0.000 0.922 103 G HN 0.812 nan 8.290 nan 0.000 0.467 104 H N 0.819 120.061 119.070 0.286 0.000 1.910 104 H HA -0.049 4.507 4.556 0.000 0.000 0.125 104 H C 0.156 175.617 175.328 0.221 0.000 0.921 104 H CA 0.410 56.647 56.048 0.315 0.000 0.489 104 H CB 0.333 30.388 29.762 0.489 0.000 0.398 104 H HN 0.505 nan 8.280 nan 0.000 0.281 105 T N 3.936 118.702 114.554 0.352 0.000 2.829 105 T HA 0.066 4.416 4.350 0.000 0.000 0.293 105 T C 1.316 176.078 174.700 0.104 0.000 0.970 105 T CA 0.273 62.508 62.100 0.225 0.000 1.168 105 T CB 1.158 70.153 68.868 0.211 0.000 0.911 105 T HN 0.261 nan 8.240 nan 0.000 0.535 106 K N 1.804 122.246 120.400 0.069 0.000 2.097 106 K HA -0.058 4.262 4.320 0.000 0.000 0.206 106 K C 0.676 177.308 176.600 0.054 0.000 1.049 106 K CA 0.964 57.276 56.287 0.043 0.000 0.933 106 K CB 0.178 32.699 32.500 0.035 0.000 0.717 106 K HN 0.551 nan 8.250 nan 0.000 0.442 107 D N -0.562 119.872 120.400 0.057 0.000 2.549 107 D HA 0.169 4.809 4.640 0.000 0.000 0.270 107 D C -0.488 175.824 176.300 0.019 0.000 1.181 107 D CA -0.652 53.375 54.000 0.046 0.000 1.070 107 D CB 1.301 42.122 40.800 0.035 0.000 1.154 107 D HN -0.341 nan 8.370 nan 0.000 0.602 108 V N 1.398 121.282 119.914 -0.049 0.000 2.673 108 V HA -0.054 4.066 4.120 0.000 0.000 0.303 108 V C 0.498 176.530 176.094 -0.103 0.000 1.046 108 V CA -0.194 62.008 62.300 -0.162 0.000 1.126 108 V CB 0.532 32.066 31.823 -0.482 0.000 0.934 108 V HN 0.286 nan 8.190 nan 0.000 0.487 109 L N 5.765 126.943 121.223 -0.074 0.000 2.407 109 L HA 0.189 4.529 4.340 0.000 0.000 0.282 109 L C 1.479 178.316 176.870 -0.055 0.000 1.110 109 L CA 0.933 55.756 54.840 -0.028 0.000 0.863 109 L CB 1.014 43.075 42.059 0.002 0.000 1.207 109 L HN 0.857 nan 8.230 nan 0.000 0.454 110 S N 3.410 119.091 115.700 -0.032 0.000 2.406 110 S HA 0.117 4.587 4.470 0.000 0.000 0.224 110 S C 0.600 175.215 174.600 0.025 0.000 1.030 110 S CA 0.615 58.803 58.200 -0.021 0.000 0.958 110 S CB 0.123 63.320 63.200 -0.005 0.000 0.811 110 S HN 0.454 nan 8.310 nan 0.000 0.489 111 V N -0.259 119.683 119.914 0.047 0.000 3.178 111 V HA 0.791 4.911 4.120 0.000 0.000 0.302 111 V C -1.253 174.897 176.094 0.093 0.000 1.262 111 V CA -0.284 62.062 62.300 0.077 0.000 1.030 111 V CB 1.716 33.589 31.823 0.084 0.000 1.074 111 V HN 0.713 nan 8.190 nan 0.000 0.438 112 A N 3.622 126.511 122.820 0.115 0.000 2.530 112 A HA 1.019 5.339 4.320 0.000 0.000 0.288 112 A C -1.669 176.051 177.584 0.227 0.000 1.172 112 A CA -0.573 51.545 52.037 0.135 0.000 0.733 112 A CB 1.955 20.999 19.000 0.074 0.000 1.320 112 A HN 1.661 nan 8.150 nan 0.000 0.419 113 F N 0.265 120.244 119.950 0.048 0.000 2.911 113 F HA 0.411 4.938 4.527 0.000 0.000 0.349 113 F C -0.490 175.335 175.800 0.041 0.000 1.222 113 F CA -0.118 57.906 58.000 0.040 0.000 1.164 113 F CB 1.417 40.439 39.000 0.037 0.000 1.454 113 F HN 0.409 nan 8.300 nan 0.000 0.616 114 S N 3.584 118.839 115.700 -0.743 0.000 2.481 114 S HA 0.116 4.586 4.470 0.000 0.000 0.282 114 S C 1.215 175.540 174.600 -0.459 0.000 1.243 114 S CA 0.307 58.233 58.200 -0.458 0.000 1.078 114 S CB 1.056 64.050 63.200 -0.344 0.000 0.916 114 S HN 0.762 nan 8.310 nan 0.000 0.495 115 S N 2.640 118.284 115.700 -0.093 0.000 2.368 115 S HA -0.070 4.400 4.470 0.000 0.000 0.224 115 S C 0.434 175.026 174.600 -0.013 0.000 1.029 115 S CA 1.100 59.323 58.200 0.039 0.000 0.988 115 S CB -0.403 62.846 63.200 0.082 0.000 0.838 115 S HN 0.849 nan 8.310 nan 0.000 0.462 116 D N -0.975 119.397 120.400 -0.046 0.000 2.921 116 D HA 0.339 4.979 4.640 0.000 0.000 0.329 116 D C 0.129 176.400 176.300 -0.049 0.000 1.293 116 D CA -0.803 53.176 54.000 -0.034 0.000 0.964 116 D CB -0.290 40.502 40.800 -0.013 0.000 1.435 116 D HN -0.154 nan 8.370 nan 0.000 0.548 117 N N -0.276 118.417 118.700 -0.012 0.000 2.104 117 N HA -0.109 4.631 4.740 0.000 0.000 0.190 117 N C 1.528 176.921 175.510 -0.195 0.000 1.024 117 N CA 1.154 54.170 53.050 -0.056 0.000 0.853 117 N CB -0.299 38.226 38.487 0.063 0.000 1.008 117 N HN 0.376 nan 8.380 nan 0.000 0.424 118 R N 0.207 120.635 120.500 -0.120 0.000 2.115 118 R HA 0.065 4.405 4.340 0.000 0.000 0.230 118 R C 0.413 176.657 176.300 -0.093 0.000 1.111 118 R CA 0.868 56.897 56.100 -0.118 0.000 0.976 118 R CB 0.099 30.351 30.300 -0.079 0.000 0.870 118 R HN 0.389 nan 8.270 nan 0.000 0.445 119 Q N -0.007 119.754 119.800 -0.066 0.000 2.375 119 Q HA 0.476 4.816 4.340 0.000 0.000 0.271 119 Q C -1.554 174.444 176.000 -0.003 0.000 1.074 119 Q CA -0.801 54.995 55.803 -0.012 0.000 0.808 119 Q CB 2.842 31.578 28.738 -0.003 0.000 1.327 119 Q HN -0.042 nan 8.270 nan 0.000 0.441 120 I N 1.131 121.743 120.570 0.071 0.000 2.619 120 I HA 0.366 4.536 4.170 0.000 0.000 0.292 120 I C -1.518 174.728 176.117 0.214 0.000 1.100 120 I CA -0.775 60.579 61.300 0.090 0.000 1.043 120 I CB 2.176 40.192 38.000 0.027 0.000 1.239 120 I HN 0.400 nan 8.210 nan 0.000 0.420 121 V N 6.284 126.316 119.914 0.196 0.000 2.481 121 V HA 0.673 4.793 4.120 0.000 0.000 0.286 121 V C -0.041 176.189 176.094 0.226 0.000 1.042 121 V CA -0.378 62.050 62.300 0.213 0.000 0.928 121 V CB 1.402 33.327 31.823 0.170 0.000 0.986 121 V HN 0.849 nan 8.190 nan 0.000 0.462 122 S N 2.935 118.792 115.700 0.262 0.000 2.503 122 S HA 0.861 5.331 4.470 0.000 0.000 0.301 122 S C -0.185 174.510 174.600 0.158 0.000 1.087 122 S CA -0.465 57.870 58.200 0.226 0.000 1.042 122 S CB 1.915 65.320 63.200 0.342 0.000 1.043 122 S HN 1.084 nan 8.310 nan 0.000 0.489 123 G N 0.892 109.758 108.800 0.110 0.000 2.461 123 G HA2 0.611 4.571 3.960 0.000 0.000 0.323 123 G HA3 0.611 4.571 3.960 0.000 0.000 0.323 123 G C -0.995 173.939 174.900 0.056 0.000 1.229 123 G CA -0.698 44.444 45.100 0.070 0.000 0.941 123 G HN 0.750 nan 8.290 nan 0.000 0.477 124 S N 0.373 116.098 115.700 0.041 0.000 2.548 124 S HA 0.337 4.807 4.470 0.000 0.000 0.286 124 S C 1.121 175.723 174.600 0.003 0.000 1.098 124 S CA -0.819 57.400 58.200 0.032 0.000 0.930 124 S CB 2.324 65.566 63.200 0.069 0.000 1.070 124 S HN 0.732 nan 8.310 nan 0.000 0.480 125 R N 1.449 121.941 120.500 -0.014 0.000 2.200 125 R HA -0.141 4.199 4.340 0.000 0.000 0.234 125 R C 0.665 176.966 176.300 0.002 0.000 1.127 125 R CA 1.796 57.890 56.100 -0.011 0.000 0.989 125 R CB -0.259 30.024 30.300 -0.029 0.000 0.869 125 R HN 0.732 nan 8.270 nan 0.000 0.459 126 D N 0.429 120.837 120.400 0.013 0.000 2.332 126 D HA -0.070 4.570 4.640 0.000 0.000 0.244 126 D C -0.350 175.945 176.300 -0.009 0.000 1.136 126 D CA 0.165 54.174 54.000 0.015 0.000 0.884 126 D CB -0.271 40.552 40.800 0.039 0.000 0.906 126 D HN 0.187 nan 8.370 nan 0.000 0.520 127 K N -0.937 119.441 120.400 -0.036 0.000 3.069 127 K HA -0.174 4.146 4.320 0.000 0.000 0.267 127 K C -0.237 176.342 176.600 -0.034 0.000 1.082 127 K CA 1.177 57.424 56.287 -0.068 0.000 0.782 127 K CB -2.729 29.706 32.500 -0.107 0.000 1.230 127 K HN 0.613 nan 8.250 nan 0.000 0.488 128 T N -1.786 112.759 114.554 -0.013 0.000 2.900 128 T HA 0.750 5.100 4.350 0.000 0.000 0.295 128 T C 0.027 174.723 174.700 -0.006 0.000 1.044 128 T CA -1.105 60.984 62.100 -0.019 0.000 0.995 128 T CB 2.215 71.074 68.868 -0.015 0.000 1.072 128 T HN 0.336 nan 8.240 nan 0.000 0.473 129 I N -0.880 119.667 120.570 -0.037 0.000 2.750 129 I HA 0.845 5.015 4.170 0.000 0.000 0.308 129 I C -1.056 175.023 176.117 -0.062 0.000 1.016 129 I CA -1.252 60.039 61.300 -0.016 0.000 1.098 129 I CB 2.031 40.014 38.000 -0.030 0.000 1.279 129 I HN 0.633 nan 8.210 nan 0.000 0.454 130 K N 4.198 124.579 120.400 -0.032 0.000 2.501 130 K HA 0.516 4.836 4.320 0.000 0.000 0.252 130 K C -1.694 174.769 176.600 -0.229 0.000 0.934 130 K CA -0.739 55.405 56.287 -0.239 0.000 0.797 130 K CB 2.846 35.140 32.500 -0.344 0.000 1.270 130 K HN 0.518 nan 8.250 nan 0.000 0.431 131 L N 2.634 123.664 121.223 -0.322 0.000 2.289 131 L HA 0.521 4.861 4.340 0.000 0.000 0.285 131 L C -1.712 175.016 176.870 -0.236 0.000 1.049 131 L CA 0.032 54.795 54.840 -0.128 0.000 0.804 131 L CB 0.410 42.467 42.059 -0.002 0.000 1.195 131 L HN 0.544 nan 8.230 nan 0.000 0.428 132 W N 3.819 125.132 121.300 0.023 0.000 2.632 132 W HA 0.408 5.068 4.660 -0.000 0.000 0.328 132 W C 0.021 176.536 176.519 -0.006 0.000 1.044 132 W CA -0.614 56.736 57.345 0.009 0.000 1.225 132 W CB 0.998 30.447 29.460 -0.018 0.000 1.396 132 W HN 0.438 nan 8.180 nan 0.000 0.499 133 N N 1.867 120.722 118.700 0.258 0.000 2.399 133 N HA 0.037 4.777 4.740 0.000 0.000 0.259 133 N C 0.970 176.528 175.510 0.081 0.000 1.160 133 N CA 0.541 53.663 53.050 0.119 0.000 0.946 133 N CB 1.016 39.562 38.487 0.098 0.000 1.156 133 N HN 0.443 nan 8.380 nan 0.000 0.489 134 T N 4.332 118.878 114.554 -0.013 0.000 2.580 134 T HA -0.158 4.192 4.350 0.000 0.000 0.265 134 T C 1.947 176.581 174.700 -0.110 0.000 1.063 134 T CA 1.350 63.380 62.100 -0.115 0.000 1.170 134 T CB -0.212 68.522 68.868 -0.224 0.000 0.863 134 T HN 0.475 nan 8.240 nan 0.000 0.418 135 L N 0.436 121.601 121.223 -0.096 0.000 1.990 135 L HA -0.101 4.239 4.340 0.000 0.000 0.213 135 L C 2.989 179.837 176.870 -0.036 0.000 1.072 135 L CA 1.651 56.446 54.840 -0.075 0.000 0.755 135 L CB -1.041 40.983 42.059 -0.058 0.000 0.889 135 L HN 0.406 nan 8.230 nan 0.000 0.432 136 G N -0.684 108.115 108.800 -0.002 0.000 2.509 136 G HA2 -0.061 3.899 3.960 0.000 0.000 0.218 136 G HA3 -0.061 3.899 3.960 0.000 0.000 0.218 136 G C 1.246 176.179 174.900 0.055 0.000 1.124 136 G CA 0.998 46.117 45.100 0.032 0.000 0.776 136 G HN 0.506 nan 8.290 nan 0.000 0.547 137 V N -3.212 116.727 119.914 0.042 0.000 1.999 137 V HA -0.302 3.818 4.120 0.000 0.000 0.091 137 V C 0.690 176.924 176.094 0.234 0.000 0.455 137 V CA 0.181 62.514 62.300 0.056 0.000 1.384 137 V CB -3.069 28.754 31.823 -0.000 0.000 1.636 137 V HN 0.354 nan 8.190 nan 0.000 0.895 138 C N 0.748 120.214 119.300 0.277 0.000 2.459 138 C HA 0.570 5.030 4.460 0.000 0.000 0.374 138 C C 0.765 175.997 174.990 0.402 0.000 1.241 138 C CA -0.258 58.946 59.018 0.311 0.000 2.352 138 C CB 1.119 28.953 27.740 0.157 0.000 2.490 138 C HN 0.714 nan 8.230 nan 0.000 0.583 139 K N 1.332 121.758 120.400 0.042 0.000 2.273 139 K HA 0.105 4.425 4.320 0.000 0.000 0.287 139 K C 0.409 176.820 176.600 -0.315 0.000 1.089 139 K CA -0.228 55.725 56.287 -0.556 0.000 0.909 139 K CB 0.134 31.875 32.500 -1.265 0.000 1.123 139 K HN 0.771 nan 8.250 nan 0.000 0.473 140 Y N 3.253 123.400 120.300 -0.256 0.000 2.145 140 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 140 Y C 0.891 176.653 175.900 -0.230 0.000 1.145 140 Y CA 1.723 59.714 58.100 -0.182 0.000 1.148 140 Y CB 0.263 38.658 38.460 -0.110 0.000 0.981 140 Y HN 0.587 nan 8.280 nan 0.000 0.507 141 T N -1.880 112.433 114.554 -0.402 0.000 2.906 141 T HA 0.662 5.012 4.350 0.000 0.000 0.295 141 T C -1.364 173.087 174.700 -0.416 0.000 1.061 141 T CA -0.797 61.060 62.100 -0.405 0.000 1.000 141 T CB 1.822 70.536 68.868 -0.256 0.000 1.103 141 T HN -0.154 nan 8.240 nan 0.000 0.486 142 V N 2.630 122.335 119.914 -0.348 0.000 2.540 142 V HA 0.517 4.637 4.120 0.000 0.000 0.302 142 V C -0.717 175.243 176.094 -0.222 0.000 1.035 142 V CA -0.862 61.262 62.300 -0.294 0.000 0.873 142 V CB 1.817 33.472 31.823 -0.279 0.000 0.992 142 V HN 0.896 nan 8.190 nan 0.000 0.428 143 Q N 2.989 122.671 119.800 -0.197 0.000 2.400 143 Q HA 0.462 4.802 4.340 0.000 0.000 0.255 143 Q C -1.351 174.544 176.000 -0.176 0.000 1.008 143 Q CA -0.444 55.236 55.803 -0.206 0.000 0.841 143 Q CB 1.862 30.468 28.738 -0.220 0.000 1.220 143 Q HN 0.655 nan 8.270 nan 0.000 0.474 144 D N 1.596 121.898 120.400 -0.164 0.000 2.217 144 D HA 0.349 4.989 4.640 0.000 0.000 0.243 144 D C 0.762 176.989 176.300 -0.122 0.000 1.054 144 D CA -0.247 53.686 54.000 -0.111 0.000 0.838 144 D CB 2.052 42.804 40.800 -0.080 0.000 1.162 144 D HN 0.510 nan 8.370 nan 0.000 0.472 145 E N 0.055 120.233 120.200 -0.036 0.000 1.338 145 E HA -0.029 4.321 4.350 0.000 0.000 0.206 145 E C 0.158 176.931 176.600 0.287 0.000 0.983 145 E CA 0.027 56.478 56.400 0.084 0.000 1.002 145 E CB -0.047 29.565 29.700 -0.147 0.000 4.624 145 E HN 0.224 nan 8.360 nan 0.000 0.692 149 E N 0.642 120.276 120.200 -0.943 0.000 2.694 149 E HA -0.076 4.274 4.350 0.000 0.000 0.250 149 E C -1.067 174.847 176.600 -1.143 0.000 0.963 149 E CA 0.439 56.036 56.400 -1.339 0.000 0.949 149 E CB 0.245 28.529 29.700 -2.359 0.000 0.911 149 E HN 0.552 nan 8.360 nan 0.000 0.500 150 W N 5.103 126.112 121.300 -0.485 0.000 2.724 150 W HA 0.043 4.703 4.660 0.000 0.000 0.347 150 W C 1.474 177.816 176.519 -0.294 0.000 1.338 150 W CA -0.991 56.173 57.345 -0.301 0.000 1.450 150 W CB 0.284 29.625 29.460 -0.199 0.000 1.534 150 W HN 0.334 nan 8.180 nan 0.000 0.508 151 V N 2.650 122.534 119.914 -0.049 0.000 2.358 151 V HA -0.155 3.965 4.120 0.000 0.000 0.246 151 V C 1.216 177.358 176.094 0.081 0.000 1.047 151 V CA 1.850 64.162 62.300 0.021 0.000 1.035 151 V CB -0.446 31.462 31.823 0.141 0.000 0.658 151 V HN 0.559 nan 8.190 nan 0.000 0.452 152 S N -1.090 114.682 115.700 0.120 0.000 2.618 152 S HA 0.683 5.153 4.470 0.000 0.000 0.277 152 S C -0.901 173.736 174.600 0.061 0.000 1.138 152 S CA -0.409 57.843 58.200 0.087 0.000 0.844 152 S CB 2.209 65.465 63.200 0.093 0.000 1.127 152 S HN 0.727 nan 8.310 nan 0.000 0.474 153 C N 0.002 119.303 119.300 0.002 0.000 3.090 153 C HA 0.885 5.345 4.460 0.000 0.000 0.347 153 C C -1.234 173.714 174.990 -0.070 0.000 1.147 153 C CA -0.618 58.366 59.018 -0.057 0.000 1.305 153 C CB 0.446 28.112 27.740 -0.123 0.000 1.692 153 C HN 0.898 nan 8.230 nan 0.000 0.506 154 V N 2.498 122.345 119.914 -0.111 0.000 2.709 154 V HA 0.660 4.780 4.120 0.000 0.000 0.308 154 V C -0.379 175.596 176.094 -0.199 0.000 1.062 154 V CA -0.416 61.794 62.300 -0.150 0.000 0.901 154 V CB 2.122 33.850 31.823 -0.158 0.000 1.003 154 V HN 0.913 nan 8.190 nan 0.000 0.425 155 R N 2.400 122.819 120.500 -0.136 0.000 2.357 155 R HA 0.550 4.890 4.340 0.000 0.000 0.296 155 R C -0.647 175.623 176.300 -0.049 0.000 1.052 155 R CA -0.244 55.828 56.100 -0.046 0.000 0.988 155 R CB 0.173 30.472 30.300 -0.003 0.000 1.025 155 R HN 0.494 nan 8.270 nan 0.000 0.469 156 F N 0.330 120.291 119.950 0.018 0.000 2.496 156 F HA -0.014 4.513 4.527 0.000 0.000 0.344 156 F C 1.872 177.681 175.800 0.015 0.000 1.155 156 F CA 0.474 58.486 58.000 0.020 0.000 1.302 156 F CB 0.511 39.526 39.000 0.026 0.000 1.159 156 F HN 0.583 nan 8.300 nan 0.000 0.595 157 S N 1.682 117.516 115.700 0.225 0.000 2.378 157 S HA -0.210 4.260 4.470 0.000 0.000 0.229 157 S C -0.086 174.575 174.600 0.102 0.000 1.052 157 S CA 1.895 60.171 58.200 0.127 0.000 1.084 157 S CB -1.358 61.907 63.200 0.107 0.000 0.950 157 S HN 0.677 nan 8.310 nan 0.000 0.440 158 P HA 0.027 nan 4.420 nan 0.000 0.221 158 P C 0.196 177.540 177.300 0.073 0.000 1.150 158 P CA 0.961 64.099 63.100 0.063 0.000 0.800 158 P CB -0.390 31.328 31.700 0.031 0.000 0.787 159 N N -0.076 118.691 118.700 0.112 0.000 2.721 159 N HA -0.178 4.562 4.740 0.000 0.000 0.249 159 N C 0.353 175.909 175.510 0.077 0.000 1.072 159 N CA 0.969 54.086 53.050 0.111 0.000 0.710 159 N CB -1.244 37.294 38.487 0.085 0.000 0.993 159 N HN 0.462 nan 8.380 nan 0.000 0.547 160 S N -3.637 112.098 115.700 0.058 0.000 5.026 160 S HA 0.437 4.907 4.470 0.000 0.000 0.144 160 S C 0.021 174.632 174.600 0.019 0.000 1.017 160 S CA 0.294 58.515 58.200 0.034 0.000 1.275 160 S CB 0.838 64.053 63.200 0.025 0.000 2.035 160 S HN 0.340 nan 8.310 nan 0.000 0.769 161 S N 0.955 116.653 115.700 -0.003 0.000 2.513 161 S HA 0.837 5.307 4.470 0.000 0.000 0.299 161 S C -0.719 173.846 174.600 -0.058 0.000 1.087 161 S CA -0.153 58.033 58.200 -0.023 0.000 1.012 161 S CB 0.472 63.661 63.200 -0.018 0.000 1.044 161 S HN 0.679 nan 8.310 nan 0.000 0.485 162 N N 0.874 119.520 118.700 -0.090 0.000 1.603 162 N HA -0.080 4.660 4.740 0.000 0.000 0.238 162 N C -3.048 172.310 175.510 -0.254 0.000 0.884 162 N CA -0.096 52.864 53.050 -0.149 0.000 1.355 162 N CB -1.673 36.730 38.487 -0.140 0.000 1.850 162 N HN 0.535 nan 8.380 nan 0.000 0.350 163 P HA 0.460 nan 4.420 nan 0.000 0.281 163 P C 0.249 177.129 177.300 -0.699 0.000 1.252 163 P CA 0.109 62.621 63.100 -0.980 0.000 0.778 163 P CB 0.683 31.221 31.700 -1.937 0.000 0.895 164 I N 2.969 123.457 120.570 -0.137 0.000 3.623 164 I HA 0.253 4.423 4.170 0.000 0.000 0.253 164 I C 0.931 177.341 176.117 0.488 0.000 1.144 164 I CA 0.001 61.428 61.300 0.212 0.000 1.461 164 I CB 0.190 38.257 38.000 0.112 0.000 1.575 164 I HN 0.267 nan 8.210 nan 0.000 0.445 165 I N 0.268 121.109 120.570 0.453 0.000 2.769 165 I HA 0.638 4.808 4.170 0.000 0.000 0.298 165 I C -0.806 175.490 176.117 0.299 0.000 1.128 165 I CA -0.990 60.486 61.300 0.294 0.000 1.031 165 I CB 2.360 40.422 38.000 0.103 0.000 1.235 165 I HN -0.151 nan 8.210 nan 0.000 0.423 166 V N 1.404 121.330 119.914 0.020 0.000 2.547 166 V HA 0.777 4.897 4.120 0.000 0.000 0.299 166 V C -0.123 175.959 176.094 -0.019 0.000 1.040 166 V CA -0.195 62.118 62.300 0.021 0.000 0.913 166 V CB 1.308 33.074 31.823 -0.096 0.000 0.992 166 V HN 0.849 nan 8.190 nan 0.000 0.449 167 S N 2.231 117.928 115.700 -0.006 0.000 2.526 167 S HA 0.655 5.125 4.470 0.000 0.000 0.293 167 S C -0.686 174.046 174.600 0.219 0.000 1.092 167 S CA -0.458 57.695 58.200 -0.077 0.000 0.980 167 S CB 1.577 64.391 63.200 -0.642 0.000 1.048 167 S HN 1.016 nan 8.310 nan 0.000 0.483 168 C N 2.284 121.787 119.300 0.338 0.000 2.382 168 C HA 0.941 5.401 4.460 0.000 0.000 0.327 168 C C 0.928 176.158 174.990 0.400 0.000 1.250 168 C CA -0.257 58.974 59.018 0.355 0.000 1.707 168 C CB 0.531 28.372 27.740 0.168 0.000 2.272 168 C HN 1.037 nan 8.230 nan 0.000 0.506 169 G N 1.312 110.173 108.800 0.102 0.000 2.733 169 G HA2 0.510 4.470 3.960 0.000 0.000 0.288 169 G HA3 0.510 4.470 3.960 0.000 0.000 0.288 169 G C -0.170 174.596 174.900 -0.223 0.000 1.373 169 G CA -0.300 44.624 45.100 -0.294 0.000 0.895 169 G HN 0.750 nan 8.290 nan 0.000 0.479 170 W N 0.552 121.460 121.300 -0.653 0.000 2.421 170 W HA 0.006 4.666 4.660 0.000 0.000 0.270 170 W C 2.080 178.071 176.519 -0.882 0.000 1.233 170 W CA 1.064 57.653 57.345 -1.260 0.000 1.226 170 W CB -0.264 28.248 29.460 -1.580 0.000 1.121 170 W HN 0.685 nan 8.180 nan 0.000 0.579 171 D N 0.127 120.314 120.400 -0.355 0.000 2.384 171 D HA -0.213 4.427 4.640 0.000 0.000 0.222 171 D C 0.646 176.916 176.300 -0.049 0.000 0.976 171 D CA 1.061 54.956 54.000 -0.175 0.000 0.915 171 D CB -0.690 39.986 40.800 -0.205 0.000 0.896 171 D HN 0.209 nan 8.370 nan 0.000 0.523 172 K N -1.279 119.105 120.400 -0.026 0.000 3.379 172 K HA -0.139 4.181 4.320 0.000 0.000 0.300 172 K C -0.569 176.045 176.600 0.024 0.000 1.302 172 K CA 0.348 56.667 56.287 0.053 0.000 0.877 172 K CB -1.990 30.584 32.500 0.124 0.000 1.343 172 K HN 0.305 nan 8.250 nan 0.000 0.488 173 L N 0.714 121.928 121.223 -0.015 0.000 2.381 173 L HA 0.579 4.919 4.340 0.000 0.000 0.268 173 L C 0.192 177.118 176.870 0.093 0.000 0.997 173 L CA -1.415 53.430 54.840 0.008 0.000 0.818 173 L CB 2.094 44.159 42.059 0.010 0.000 1.310 173 L HN -0.218 nan 8.230 nan 0.000 0.416 174 V N 1.904 121.847 119.914 0.047 0.000 2.612 174 V HA 0.459 4.579 4.120 0.000 0.000 0.301 174 V C -0.168 175.927 176.094 0.001 0.000 1.046 174 V CA -0.766 61.575 62.300 0.068 0.000 0.946 174 V CB 1.774 33.567 31.823 -0.050 0.000 1.003 174 V HN 0.645 nan 8.190 nan 0.000 0.459 175 K N 2.418 122.828 120.400 0.016 0.000 2.471 175 K HA 0.578 4.898 4.320 0.000 0.000 0.252 175 K C -1.459 174.971 176.600 -0.284 0.000 0.938 175 K CA -0.685 55.473 56.287 -0.216 0.000 0.796 175 K CB 2.423 34.800 32.500 -0.206 0.000 1.161 175 K HN 0.450 nan 8.250 nan 0.000 0.425 176 V N 3.543 123.273 119.914 -0.306 0.000 2.389 176 V HA 0.216 4.336 4.120 0.000 0.000 0.264 176 V C -0.660 175.261 176.094 -0.288 0.000 1.049 176 V CA -0.594 61.653 62.300 -0.089 0.000 0.932 176 V CB -0.378 31.507 31.823 0.103 0.000 1.011 176 V HN 0.607 nan 8.190 nan 0.000 0.475 177 W N 3.114 124.407 121.300 -0.013 0.000 2.448 177 W HA 0.516 5.176 4.660 0.000 0.000 0.339 177 W C 0.288 176.803 176.519 -0.006 0.000 1.124 177 W CA -0.655 56.663 57.345 -0.045 0.000 1.262 177 W CB 0.704 30.094 29.460 -0.116 0.000 1.251 177 W HN 0.362 nan 8.180 nan 0.000 0.597 178 N N 2.478 121.307 118.700 0.214 0.000 2.419 178 N HA 0.165 4.905 4.740 0.000 0.000 0.277 178 N C 0.496 176.085 175.510 0.132 0.000 1.006 178 N CA -0.494 52.635 53.050 0.132 0.000 0.923 178 N CB 1.671 40.196 38.487 0.063 0.000 1.140 178 N HN 0.354 nan 8.380 nan 0.000 0.488 179 L N 3.143 124.421 121.223 0.091 0.000 2.007 179 L HA 0.034 4.375 4.340 0.000 0.000 0.205 179 L C 1.919 178.811 176.870 0.038 0.000 1.073 179 L CA 1.744 56.618 54.840 0.055 0.000 0.744 179 L CB -0.773 41.315 42.059 0.049 0.000 0.898 179 L HN 0.647 nan 8.230 nan 0.000 0.435 180 A N -0.160 122.681 122.820 0.035 0.000 1.845 180 A HA -0.216 4.104 4.320 0.000 0.000 0.215 180 A C 2.054 179.654 177.584 0.027 0.000 1.195 180 A CA 1.955 54.008 52.037 0.026 0.000 0.616 180 A CB -0.955 18.057 19.000 0.020 0.000 0.832 180 A HN 0.617 nan 8.150 nan 0.000 0.443 181 N N -1.392 117.329 118.700 0.034 0.000 2.289 181 N HA -0.129 4.611 4.740 0.000 0.000 0.184 181 N C 0.982 176.525 175.510 0.055 0.000 1.016 181 N CA 1.112 54.184 53.050 0.036 0.000 0.872 181 N CB -0.796 37.710 38.487 0.031 0.000 0.973 181 N HN 0.640 nan 8.380 nan 0.000 0.433 182 C N 0.288 119.635 119.300 0.079 0.000 4.326 182 C HA -0.206 4.254 4.460 0.000 0.000 0.284 182 C C 0.092 175.206 174.990 0.205 0.000 1.419 182 C CA 0.408 59.490 59.018 0.106 0.000 1.920 182 C CB -2.240 25.525 27.740 0.041 0.000 1.306 182 C HN 0.375 nan 8.230 nan 0.000 0.786 183 K N -0.383 120.132 120.400 0.191 0.000 2.166 183 K HA 0.634 4.954 4.320 0.000 0.000 0.245 183 K C -0.305 176.322 176.600 0.044 0.000 0.967 183 K CA -0.835 55.538 56.287 0.144 0.000 0.863 183 K CB 1.074 33.600 32.500 0.044 0.000 1.107 183 K HN 0.127 nan 8.250 nan 0.000 0.436 184 L N 3.126 124.198 121.223 -0.251 0.000 2.407 184 L HA 0.070 4.410 4.340 0.000 0.000 0.282 184 L C 1.209 177.885 176.870 -0.324 0.000 1.110 184 L CA 0.653 55.098 54.840 -0.658 0.000 0.863 184 L CB 0.159 41.742 42.059 -0.793 0.000 1.207 184 L HN 0.626 nan 8.230 nan 0.000 0.454 185 K N 2.313 122.562 120.400 -0.251 0.000 2.001 185 K HA -0.010 4.310 4.320 0.000 0.000 0.208 185 K C 0.153 176.687 176.600 -0.110 0.000 1.048 185 K CA 1.453 57.663 56.287 -0.129 0.000 0.932 185 K CB 0.176 32.633 32.500 -0.072 0.000 0.715 185 K HN 0.796 nan 8.250 nan 0.000 0.437 186 T N -1.508 112.967 114.554 -0.131 0.000 2.909 186 T HA 0.302 4.652 4.350 0.000 0.000 0.299 186 T C -1.098 173.508 174.700 -0.157 0.000 1.073 186 T CA -1.146 60.919 62.100 -0.057 0.000 0.999 186 T CB 1.640 70.594 68.868 0.144 0.000 1.098 186 T HN 0.049 nan 8.240 nan 0.000 0.477 187 N N 0.819 119.460 118.700 -0.098 0.000 2.399 187 N HA 0.325 5.065 4.740 0.000 0.000 0.295 187 N C -1.687 173.792 175.510 -0.051 0.000 1.048 187 N CA -0.308 52.683 53.050 -0.099 0.000 0.886 187 N CB 1.561 40.013 38.487 -0.058 0.000 1.185 187 N HN 0.868 nan 8.380 nan 0.000 0.487 188 H N 3.237 122.122 119.070 -0.309 0.000 2.529 188 H HA 0.505 5.061 4.556 0.000 0.000 0.348 188 H C -0.264 174.946 175.328 -0.197 0.000 1.079 188 H CA -0.634 55.166 56.048 -0.413 0.000 1.198 188 H CB 0.767 29.876 29.762 -1.089 0.000 1.521 188 H HN 0.563 nan 8.280 nan 0.000 0.514 189 I N 0.806 121.041 120.570 -0.557 0.000 3.237 189 I HA 0.845 5.015 4.170 0.000 0.000 0.308 189 I C 0.597 176.564 176.117 -0.248 0.000 1.093 189 I CA -0.415 60.718 61.300 -0.278 0.000 1.001 189 I CB 2.160 40.114 38.000 -0.076 0.000 1.245 189 I HN 0.713 nan 8.210 nan 0.000 0.485 190 G N 0.450 109.237 108.800 -0.022 0.000 2.797 190 G HA2 -0.131 3.829 3.960 0.000 0.000 0.195 190 G HA3 -0.131 3.829 3.960 0.000 0.000 0.195 190 G C 0.111 175.004 174.900 -0.011 0.000 1.026 190 G CA -0.432 44.675 45.100 0.011 0.000 0.759 190 G HN 0.812 nan 8.290 nan 0.000 0.475 191 H N 1.524 120.599 119.070 0.008 0.000 2.764 191 H HA 0.316 4.872 4.556 0.000 0.000 0.341 191 H C 1.321 176.661 175.328 0.022 0.000 1.072 191 H CA 1.016 57.070 56.048 0.010 0.000 1.444 191 H CB 1.433 31.220 29.762 0.042 0.000 1.458 191 H HN 0.156 nan 8.280 nan 0.000 0.572 192 T N 2.137 116.775 114.554 0.141 0.000 2.951 192 T HA 0.038 4.388 4.350 0.000 0.000 0.268 192 T C 1.188 175.937 174.700 0.081 0.000 1.073 192 T CA 0.967 63.115 62.100 0.080 0.000 1.134 192 T CB 0.233 69.124 68.868 0.038 0.000 0.884 192 T HN 0.749 nan 8.240 nan 0.000 0.479 193 G N -0.836 108.026 108.800 0.104 0.000 2.733 193 G HA2 0.539 4.499 3.960 0.000 0.000 0.288 193 G HA3 0.539 4.499 3.960 0.000 0.000 0.288 193 G C -1.516 173.508 174.900 0.207 0.000 1.373 193 G CA -0.880 44.273 45.100 0.089 0.000 0.895 193 G HN 0.016 nan 8.290 nan 0.000 0.479 194 Y N 0.224 120.505 120.300 -0.032 0.000 2.717 194 Y HA 0.127 4.677 4.550 0.000 0.000 0.330 194 Y C 1.123 177.031 175.900 0.013 0.000 1.217 194 Y CA -0.665 57.444 58.100 0.015 0.000 1.506 194 Y CB 0.191 38.623 38.460 -0.047 0.000 1.268 194 Y HN 0.098 nan 8.280 nan 0.000 0.561 195 L N 5.104 126.395 121.223 0.114 0.000 2.363 195 L HA 0.129 4.469 4.340 0.000 0.000 0.286 195 L C 0.963 177.913 176.870 0.133 0.000 1.106 195 L CA -0.152 54.700 54.840 0.019 0.000 0.859 195 L CB 0.112 42.124 42.059 -0.078 0.000 1.223 195 L HN 0.591 nan 8.230 nan 0.000 0.446 196 N N 0.703 119.489 118.700 0.143 0.000 2.331 196 N HA -0.042 4.698 4.740 0.000 0.000 0.180 196 N C 0.703 176.296 175.510 0.138 0.000 1.019 196 N CA 0.569 53.722 53.050 0.172 0.000 0.881 196 N CB 0.328 38.907 38.487 0.153 0.000 0.972 196 N HN 0.531 nan 8.380 nan 0.000 0.435 197 T N -0.529 114.097 114.554 0.121 0.000 2.903 197 T HA 0.590 4.940 4.350 0.000 0.000 0.299 197 T C -1.512 173.276 174.700 0.146 0.000 1.093 197 T CA -0.614 61.565 62.100 0.132 0.000 1.002 197 T CB 1.636 70.590 68.868 0.142 0.000 1.127 197 T HN -0.233 nan 8.240 nan 0.000 0.488 198 V N 2.054 122.048 119.914 0.134 0.000 3.049 198 V HA 0.899 5.019 4.120 0.000 0.000 0.309 198 V C -1.026 175.120 176.094 0.087 0.000 1.148 198 V CA -0.224 62.146 62.300 0.117 0.000 0.990 198 V CB 2.521 34.384 31.823 0.067 0.000 1.039 198 V HN 1.058 nan 8.190 nan 0.000 0.430 199 T N 3.602 118.187 114.554 0.051 0.000 3.172 199 T HA 0.513 4.863 4.350 0.000 0.000 0.320 199 T C -1.191 173.447 174.700 -0.104 0.000 1.085 199 T CA -0.259 61.837 62.100 -0.007 0.000 1.052 199 T CB 1.255 70.169 68.868 0.077 0.000 1.107 199 T HN 0.624 nan 8.240 nan 0.000 0.458 200 V N 4.474 124.280 119.914 -0.180 0.000 2.637 200 V HA 0.360 4.480 4.120 0.000 0.000 0.296 200 V C 1.096 177.138 176.094 -0.088 0.000 1.046 200 V CA -0.177 61.984 62.300 -0.231 0.000 1.066 200 V CB 1.468 33.043 31.823 -0.413 0.000 0.968 200 V HN 0.980 nan 8.190 nan 0.000 0.483 201 S N 5.629 121.304 115.700 -0.041 0.000 2.592 201 S HA 0.247 4.717 4.470 0.000 0.000 0.271 201 S C -1.234 173.389 174.600 0.039 0.000 1.326 201 S CA -1.018 57.170 58.200 -0.019 0.000 1.024 201 S CB 1.101 64.283 63.200 -0.030 0.000 0.921 201 S HN 0.621 nan 8.310 nan 0.000 0.527 202 P HA -0.133 nan 4.420 nan 0.000 0.216 202 P C 0.740 178.082 177.300 0.071 0.000 1.154 202 P CA 1.284 64.424 63.100 0.067 0.000 0.865 202 P CB -0.004 31.740 31.700 0.073 0.000 0.789 203 D N -1.608 118.825 120.400 0.055 0.000 2.221 203 D HA -0.109 4.531 4.640 0.000 0.000 0.204 203 D C 1.893 178.236 176.300 0.071 0.000 0.982 203 D CA 1.825 55.853 54.000 0.046 0.000 0.857 203 D CB -0.577 40.234 40.800 0.019 0.000 0.934 203 D HN 0.260 nan 8.370 nan 0.000 0.475 204 G N 0.391 109.278 108.800 0.145 0.000 2.284 204 G HA2 -0.395 3.565 3.960 0.000 0.000 0.261 204 G HA3 -0.395 3.565 3.960 0.000 0.000 0.261 204 G C 1.302 176.303 174.900 0.169 0.000 0.997 204 G CA 1.198 46.464 45.100 0.276 0.000 0.621 204 G HN 0.486 nan 8.290 nan 0.000 0.534 205 S N -0.470 115.257 115.700 0.044 0.000 2.474 205 S HA 0.413 4.883 4.470 0.000 0.000 0.235 205 S C 0.857 175.435 174.600 -0.037 0.000 0.997 205 S CA 1.490 59.660 58.200 -0.050 0.000 0.949 205 S CB -0.272 62.876 63.200 -0.086 0.000 0.766 205 S HN 1.930 nan 8.310 nan 0.000 0.517 206 L N -1.390 119.886 121.223 0.089 0.000 2.479 206 L HA 0.922 5.262 4.340 0.000 0.000 0.255 206 L C -0.813 176.163 176.870 0.176 0.000 1.026 206 L CA -1.184 53.699 54.840 0.070 0.000 0.842 206 L CB 1.544 43.571 42.059 -0.054 0.000 1.444 206 L HN 0.299 nan 8.230 nan 0.000 0.409 207 C N -0.470 118.941 119.300 0.184 0.000 3.173 207 C HA 1.029 5.489 4.460 0.000 0.000 0.310 207 C C -0.161 174.835 174.990 0.010 0.000 1.306 207 C CA -0.078 58.979 59.018 0.064 0.000 1.426 207 C CB 1.014 28.788 27.740 0.057 0.000 1.800 207 C HN 1.510 nan 8.230 nan 0.000 0.470 208 A N 1.749 124.473 122.820 -0.160 0.000 2.350 208 A HA 0.909 5.229 4.320 0.000 0.000 0.324 208 A C -0.279 177.381 177.584 0.127 0.000 1.118 208 A CA -0.226 51.608 52.037 -0.339 0.000 0.783 208 A CB 1.238 19.354 19.000 -1.473 0.000 1.236 208 A HN 1.188 nan 8.150 nan 0.000 0.457 209 S N 0.011 115.973 115.700 0.435 0.000 2.526 209 S HA 0.789 5.259 4.470 0.000 0.000 0.293 209 S C -0.034 174.859 174.600 0.489 0.000 1.092 209 S CA -0.315 58.144 58.200 0.433 0.000 0.980 209 S CB 1.974 65.373 63.200 0.333 0.000 1.048 209 S HN 1.298 nan 8.310 nan 0.000 0.483 210 G N 0.576 109.528 108.800 0.254 0.000 2.530 210 G HA2 0.683 4.643 3.960 0.000 0.000 0.316 210 G HA3 0.683 4.643 3.960 0.000 0.000 0.316 210 G C -0.373 174.543 174.900 0.026 0.000 1.298 210 G CA -0.737 44.421 45.100 0.097 0.000 0.948 210 G HN 0.859 nan 8.290 nan 0.000 0.486 211 G N 0.331 109.137 108.800 0.010 0.000 2.630 211 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 211 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 211 G C 0.548 175.469 174.900 0.035 0.000 1.285 211 G CA -0.713 44.392 45.100 0.007 0.000 0.958 211 G HN 0.520 nan 8.290 nan 0.000 0.479 212 K N 0.034 120.458 120.400 0.039 0.000 2.147 212 K HA -0.109 4.211 4.320 0.000 0.000 0.205 212 K C 1.945 178.541 176.600 -0.006 0.000 1.049 212 K CA 1.474 57.762 56.287 0.001 0.000 0.936 212 K CB 0.050 32.518 32.500 -0.054 0.000 0.722 212 K HN 0.679 nan 8.250 nan 0.000 0.446 213 D N 0.236 120.648 120.400 0.020 0.000 2.362 213 D HA -0.168 4.472 4.640 0.000 0.000 0.215 213 D C 1.218 177.530 176.300 0.019 0.000 0.978 213 D CA 1.400 55.416 54.000 0.027 0.000 0.921 213 D CB -0.350 40.497 40.800 0.078 0.000 0.895 213 D HN 0.372 nan 8.370 nan 0.000 0.494 214 G N 0.070 108.881 108.800 0.018 0.000 2.159 214 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 214 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 214 G C -0.061 174.834 174.900 -0.009 0.000 0.977 214 G CA 0.260 45.366 45.100 0.009 0.000 0.652 214 G HN 0.540 nan 8.290 nan 0.000 0.531 215 Q N -0.290 119.506 119.800 -0.007 0.000 2.309 215 Q HA 0.726 5.066 4.340 0.000 0.000 0.264 215 Q C -0.109 175.853 176.000 -0.063 0.000 1.008 215 Q CA -0.202 55.565 55.803 -0.061 0.000 0.853 215 Q CB 2.226 30.930 28.738 -0.055 0.000 1.314 215 Q HN 0.727 nan 8.270 nan 0.000 0.448 216 A N 3.271 125.928 122.820 -0.272 0.000 2.288 216 A HA 0.691 5.011 4.320 0.000 0.000 0.320 216 A C -0.585 177.081 177.584 0.136 0.000 1.217 216 A CA -0.521 51.349 52.037 -0.278 0.000 0.840 216 A CB 0.471 18.649 19.000 -1.370 0.000 1.179 216 A HN 0.739 nan 8.150 nan 0.000 0.504 217 M N 2.163 122.048 119.600 0.475 0.000 2.528 217 M HA 0.424 4.904 4.480 0.000 0.000 0.321 217 M C -1.006 175.513 176.300 0.364 0.000 1.153 217 M CA -0.848 54.574 55.300 0.202 0.000 0.951 217 M CB 1.983 34.196 32.600 -0.644 0.000 1.705 217 M HN 0.581 nan 8.290 nan 0.000 0.451 218 L N 2.594 123.979 121.223 0.270 0.000 2.257 218 L HA 0.469 4.809 4.340 0.000 0.000 0.290 218 L C -1.715 175.412 176.870 0.428 0.000 1.044 218 L CA 0.164 55.111 54.840 0.178 0.000 0.810 218 L CB 0.578 42.711 42.059 0.123 0.000 1.193 218 L HN 0.707 nan 8.230 nan 0.000 0.425 219 W N 5.772 127.154 121.300 0.137 0.000 2.529 219 W HA 0.404 5.064 4.660 0.000 0.000 0.321 219 W C -0.711 175.727 176.519 -0.135 0.000 1.047 219 W CA -0.570 56.727 57.345 -0.079 0.000 1.216 219 W CB 1.152 30.412 29.460 -0.333 0.000 1.357 219 W HN 0.558 nan 8.180 nan 0.000 0.489 220 D N 4.956 124.882 120.400 -0.789 0.000 2.232 220 D HA 0.031 4.671 4.640 0.000 0.000 0.242 220 D C 0.818 176.095 176.300 -1.704 0.000 1.093 220 D CA -0.273 53.203 54.000 -0.873 0.000 0.845 220 D CB 1.724 42.217 40.800 -0.512 0.000 1.124 220 D HN 0.471 nan 8.370 nan 0.000 0.467 221 L N 5.366 125.795 121.223 -1.322 0.000 1.989 221 L HA -0.196 4.144 4.340 0.000 0.000 0.211 221 L C 1.467 177.917 176.870 -0.701 0.000 1.071 221 L CA 1.838 55.979 54.840 -1.165 0.000 0.749 221 L CB -0.774 41.036 42.059 -0.416 0.000 0.890 221 L HN 0.416 nan 8.230 nan 0.000 0.431 222 N N 0.110 118.528 118.700 -0.469 0.000 2.043 222 N HA -0.201 4.539 4.740 0.000 0.000 0.193 222 N C 1.751 177.089 175.510 -0.287 0.000 1.037 222 N CA 1.883 54.752 53.050 -0.301 0.000 0.851 222 N CB -0.397 37.954 38.487 -0.227 0.000 1.027 222 N HN 0.534 nan 8.380 nan 0.000 0.422 223 E N -0.249 119.746 120.200 -0.343 0.000 2.153 223 E HA -0.063 4.287 4.350 0.000 0.000 0.194 223 E C 0.996 177.443 176.600 -0.256 0.000 0.988 223 E CA 0.760 56.994 56.400 -0.277 0.000 0.811 223 E CB -0.192 29.335 29.700 -0.288 0.000 0.746 223 E HN 0.496 nan 8.360 nan 0.000 0.466 224 G N 2.022 110.572 108.800 -0.416 0.000 2.153 224 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 224 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 224 G C 0.069 175.075 174.900 0.176 0.000 0.994 224 G CA 1.105 46.130 45.100 -0.125 0.000 0.698 224 G HN 0.391 nan 8.290 nan 0.000 0.521 225 K N -1.009 119.332 120.400 -0.098 0.000 2.512 225 K HA 0.613 4.933 4.320 0.000 0.000 0.263 225 K C -0.577 176.104 176.600 0.135 0.000 0.966 225 K CA -1.270 55.112 56.287 0.158 0.000 0.851 225 K CB 1.240 33.798 32.500 0.097 0.000 1.395 225 K HN 0.061 nan 8.250 nan 0.000 0.440 226 H N 2.228 121.553 119.070 0.425 0.000 2.929 226 H HA 0.046 4.602 4.556 0.000 0.000 0.317 226 H C 1.095 176.408 175.328 -0.024 0.000 1.031 226 H CA 0.265 56.485 56.048 0.287 0.000 1.466 226 H CB 0.785 30.720 29.762 0.289 0.000 1.482 226 H HN 0.542 nan 8.280 nan 0.000 0.561 227 L N 3.531 124.739 121.223 -0.025 0.000 1.994 227 L HA -0.145 4.195 4.340 0.000 0.000 0.208 227 L C 0.098 176.557 176.870 -0.685 0.000 1.071 227 L CA 1.636 56.209 54.840 -0.445 0.000 0.745 227 L CB -0.085 41.765 42.059 -0.348 0.000 0.892 227 L HN 0.537 nan 8.230 nan 0.000 0.431 228 Y N -2.296 118.057 120.300 0.090 0.000 2.705 228 Y HA 0.389 4.939 4.550 0.000 0.000 0.332 228 Y C -0.221 175.680 175.900 0.001 0.000 1.221 228 Y CA -1.253 56.871 58.100 0.040 0.000 1.059 228 Y CB 1.780 40.263 38.460 0.037 0.000 1.298 228 Y HN -0.204 nan 8.280 nan 0.000 0.459 229 T N -0.146 114.503 114.554 0.158 0.000 2.916 229 T HA 0.773 5.123 4.350 0.000 0.000 0.298 229 T C -1.642 173.041 174.700 -0.029 0.000 1.031 229 T CA -0.759 61.346 62.100 0.007 0.000 0.993 229 T CB 0.898 69.718 68.868 -0.081 0.000 1.045 229 T HN 0.555 nan 8.240 nan 0.000 0.454 230 L N 2.691 123.813 121.223 -0.167 0.000 2.333 230 L HA 0.622 4.962 4.340 0.000 0.000 0.280 230 L C -0.848 175.849 176.870 -0.288 0.000 1.004 230 L CA -1.003 53.628 54.840 -0.348 0.000 0.820 230 L CB 1.734 43.187 42.059 -1.009 0.000 1.247 230 L HN 0.652 nan 8.230 nan 0.000 0.416 231 D N 1.465 121.863 120.400 -0.004 0.000 2.228 231 D HA 0.787 5.427 4.640 0.000 0.000 0.247 231 D C 0.384 176.818 176.300 0.223 0.000 0.995 231 D CA -0.043 53.998 54.000 0.068 0.000 0.903 231 D CB 2.487 43.318 40.800 0.052 0.000 1.205 231 D HN 0.705 nan 8.370 nan 0.000 0.459 232 G N -0.200 108.692 108.800 0.153 0.000 2.687 232 G HA2 0.475 4.435 3.960 0.000 0.000 0.106 232 G HA3 0.475 4.435 3.960 0.000 0.000 0.106 232 G C -0.145 174.802 174.900 0.078 0.000 1.082 232 G CA 0.140 45.330 45.100 0.151 0.000 1.394 232 G HN 0.690 nan 8.290 nan 0.000 0.627 233 G N -0.486 108.360 108.800 0.077 0.000 3.013 233 G HA2 0.499 4.459 3.960 0.000 0.000 0.278 233 G HA3 0.499 4.459 3.960 0.000 0.000 0.278 233 G C -1.365 173.556 174.900 0.034 0.000 1.353 233 G CA -0.002 45.121 45.100 0.038 0.000 1.043 233 G HN 0.425 nan 8.290 nan 0.000 0.523 234 D N -0.173 120.237 120.400 0.017 0.000 2.533 234 D HA 0.009 4.649 4.640 0.000 0.000 0.236 234 D C -0.003 176.311 176.300 0.024 0.000 1.137 234 D CA 0.518 54.526 54.000 0.013 0.000 0.867 234 D CB 0.426 41.227 40.800 0.002 0.000 1.170 234 D HN 0.118 nan 8.370 nan 0.000 0.474 235 I N 5.251 125.834 120.570 0.021 0.000 2.377 235 I HA 0.074 4.244 4.170 0.000 0.000 0.293 235 I C 1.320 177.465 176.117 0.047 0.000 0.987 235 I CA -0.931 60.383 61.300 0.023 0.000 1.185 235 I CB 1.796 39.782 38.000 -0.024 0.000 1.341 235 I HN 0.335 nan 8.210 nan 0.000 0.455 236 I N 3.517 124.122 120.570 0.059 0.000 2.556 236 I HA 0.108 4.278 4.170 0.000 0.000 0.251 236 I C 0.741 176.913 176.117 0.092 0.000 1.105 236 I CA 1.099 62.448 61.300 0.081 0.000 1.436 236 I CB -0.679 37.371 38.000 0.083 0.000 1.139 236 I HN 0.584 nan 8.210 nan 0.000 0.438 237 N N 0.366 119.117 118.700 0.086 0.000 2.357 237 N HA 0.667 5.407 4.740 0.000 0.000 0.284 237 N C -1.620 173.953 175.510 0.105 0.000 1.236 237 N CA -0.290 52.824 53.050 0.106 0.000 0.774 237 N CB 2.912 41.468 38.487 0.114 0.000 1.534 237 N HN 0.120 nan 8.380 nan 0.000 0.478 238 A N 1.325 124.247 122.820 0.170 0.000 2.520 238 A HA 0.793 5.113 4.320 0.000 0.000 0.298 238 A C -1.803 176.007 177.584 0.377 0.000 1.051 238 A CA -0.528 51.672 52.037 0.272 0.000 0.690 238 A CB 1.105 20.369 19.000 0.439 0.000 1.281 238 A HN 0.603 nan 8.150 nan 0.000 0.402 239 L N 1.356 122.863 121.223 0.474 0.000 2.611 239 L HA 0.492 4.832 4.340 0.000 0.000 0.260 239 L C -1.333 175.751 176.870 0.356 0.000 0.924 239 L CA -0.532 54.502 54.840 0.324 0.000 0.901 239 L CB 1.473 43.643 42.059 0.186 0.000 1.369 239 L HN 0.860 nan 8.230 nan 0.000 0.415 240 C N 3.360 122.764 119.300 0.174 0.000 2.452 240 C HA 0.461 4.921 4.460 0.000 0.000 0.379 240 C C 0.392 175.316 174.990 -0.111 0.000 1.275 240 C CA -0.666 58.424 59.018 0.120 0.000 2.056 240 C CB -0.163 27.577 27.740 0.001 0.000 2.506 240 C HN 0.496 nan 8.230 nan 0.000 0.560 241 F N 1.729 121.426 119.950 -0.421 0.000 2.586 241 F HA 0.036 4.563 4.527 0.000 0.000 0.335 241 F C 1.947 177.579 175.800 -0.280 0.000 1.210 241 F CA 0.519 58.004 58.000 -0.860 0.000 1.359 241 F CB 0.073 38.741 39.000 -0.554 0.000 1.142 241 F HN 0.715 nan 8.300 nan 0.000 0.606 242 S N 1.544 117.425 115.700 0.302 0.000 2.372 242 S HA -0.166 4.304 4.470 0.000 0.000 0.227 242 S C -0.367 174.374 174.600 0.236 0.000 1.044 242 S CA 1.724 60.166 58.200 0.404 0.000 1.050 242 S CB -1.225 62.297 63.200 0.537 0.000 0.901 242 S HN 0.634 nan 8.310 nan 0.000 0.447 243 P HA 0.114 nan 4.420 nan 0.000 0.242 243 P C 0.129 177.475 177.300 0.075 0.000 1.197 243 P CA 0.729 63.907 63.100 0.131 0.000 0.765 243 P CB -0.279 31.496 31.700 0.125 0.000 0.936 244 N N -0.460 118.290 118.700 0.085 0.000 2.863 244 N HA -0.191 4.549 4.740 0.000 0.000 0.245 244 N C 1.084 176.585 175.510 -0.015 0.000 1.001 244 N CA 1.026 54.099 53.050 0.039 0.000 0.901 244 N CB -1.549 36.942 38.487 0.008 0.000 1.124 244 N HN 0.149 nan 8.380 nan 0.000 0.582 245 R N -1.180 119.280 120.500 -0.067 0.000 2.094 245 R HA -0.116 4.224 4.340 0.000 0.000 0.239 245 R C 0.192 176.244 176.300 -0.413 0.000 1.137 245 R CA 1.856 57.772 56.100 -0.307 0.000 0.943 245 R CB -0.222 29.791 30.300 -0.479 0.000 0.850 245 R HN 0.372 nan 8.270 nan 0.000 0.433 246 Y N -1.785 118.367 120.300 -0.245 0.000 2.419 246 Y HA 0.218 4.768 4.550 0.000 0.000 0.328 246 Y C -0.152 175.882 175.900 0.224 0.000 1.162 246 Y CA -1.145 56.803 58.100 -0.253 0.000 1.174 246 Y CB 0.884 38.654 38.460 -1.150 0.000 1.228 246 Y HN 0.062 nan 8.280 nan 0.000 0.473 247 W N 4.542 126.039 121.300 0.329 0.000 2.587 247 W HA 0.600 5.260 4.660 0.000 0.000 0.324 247 W C -2.022 174.817 176.519 0.534 0.000 1.040 247 W CA -1.948 55.616 57.345 0.365 0.000 1.222 247 W CB 1.301 30.888 29.460 0.211 0.000 1.381 247 W HN 0.420 nan 8.180 nan 0.000 0.483 248 L N 6.709 128.293 121.223 0.601 0.000 2.329 248 L HA 0.697 5.037 4.340 0.000 0.000 0.279 248 L C -1.119 175.813 176.870 0.102 0.000 1.014 248 L CA -0.013 55.016 54.840 0.314 0.000 0.814 248 L CB 1.181 43.305 42.059 0.108 0.000 1.257 248 L HN 0.450 nan 8.230 nan 0.000 0.424 249 C N 3.906 123.319 119.300 0.187 0.000 2.609 249 C HA 0.816 5.276 4.460 0.000 0.000 0.313 249 C C 0.268 175.319 174.990 0.103 0.000 1.175 249 C CA -1.188 57.874 59.018 0.074 0.000 1.434 249 C CB 1.005 28.644 27.740 -0.169 0.000 2.005 249 C HN 0.974 nan 8.230 nan 0.000 0.471 250 A N 2.076 124.930 122.820 0.057 0.000 2.362 250 A HA 0.726 5.046 4.320 0.000 0.000 0.276 250 A C 0.226 177.836 177.584 0.044 0.000 1.153 250 A CA 0.085 52.146 52.037 0.041 0.000 0.813 250 A CB 0.194 19.231 19.000 0.061 0.000 1.081 250 A HN 1.391 nan 8.150 nan 0.000 0.507 251 A N 2.311 125.145 122.820 0.024 0.000 2.330 251 A HA 0.797 5.117 4.320 0.000 0.000 0.329 251 A C 0.660 178.252 177.584 0.013 0.000 1.135 251 A CA 0.086 52.139 52.037 0.026 0.000 0.817 251 A CB 0.379 19.398 19.000 0.032 0.000 1.269 251 A HN 1.582 nan 8.150 nan 0.000 0.469 252 T N -1.152 113.413 114.554 0.017 0.000 2.795 252 T HA 0.441 4.791 4.350 0.000 0.000 0.314 252 T C 0.937 175.634 174.700 -0.005 0.000 1.069 252 T CA 0.676 62.780 62.100 0.008 0.000 1.071 252 T CB 0.329 69.203 68.868 0.010 0.000 0.988 252 T HN 2.541 nan 8.240 nan 0.000 0.543 253 G N 2.637 111.430 108.800 -0.012 0.000 2.392 253 G HA2 -0.105 3.855 3.960 0.000 0.000 0.290 253 G HA3 -0.105 3.855 3.960 0.000 0.000 0.290 253 G C -2.165 172.710 174.900 -0.042 0.000 1.032 253 G CA -0.549 44.538 45.100 -0.023 0.000 1.269 253 G HN 0.859 nan 8.290 nan 0.000 0.511 254 P HA 0.247 nan 4.420 nan 0.000 0.247 254 P C 0.353 177.587 177.300 -0.110 0.000 1.147 254 P CA 1.386 64.438 63.100 -0.081 0.000 0.964 254 P CB 0.141 31.777 31.700 -0.105 0.000 0.944 255 S N 2.714 118.348 115.700 -0.110 0.000 2.607 255 S HA 0.683 5.153 4.470 0.000 0.000 0.273 255 S C -0.885 173.623 174.600 -0.153 0.000 1.148 255 S CA -0.960 57.148 58.200 -0.153 0.000 0.833 255 S CB 1.241 64.343 63.200 -0.164 0.000 1.130 255 S HN 0.083 nan 8.310 nan 0.000 0.470 256 I N 1.497 121.934 120.570 -0.223 0.000 2.355 256 I HA 0.415 4.585 4.170 0.000 0.000 0.288 256 I C -0.206 175.715 176.117 -0.326 0.000 0.999 256 I CA -0.651 60.520 61.300 -0.216 0.000 1.163 256 I CB 1.628 39.504 38.000 -0.207 0.000 1.316 256 I HN 0.517 nan 8.210 nan 0.000 0.454 257 K N 6.665 126.816 120.400 -0.414 0.000 2.172 257 K HA 0.610 4.930 4.320 0.000 0.000 0.276 257 K C -0.700 175.437 176.600 -0.772 0.000 1.013 257 K CA -0.511 55.298 56.287 -0.797 0.000 0.913 257 K CB 1.883 33.602 32.500 -1.301 0.000 1.055 257 K HN 0.495 nan 8.250 nan 0.000 0.461 258 I N 2.802 123.021 120.570 -0.585 0.000 2.339 258 I HA 0.274 4.444 4.170 0.000 0.000 0.290 258 I C -0.243 175.740 176.117 -0.224 0.000 0.994 258 I CA -0.688 60.493 61.300 -0.198 0.000 1.191 258 I CB 0.724 38.662 38.000 -0.105 0.000 1.343 258 I HN 0.349 nan 8.210 nan 0.000 0.458 259 W N 3.771 125.124 121.300 0.088 0.000 2.570 259 W HA 0.201 4.861 4.660 0.000 0.000 0.337 259 W C -0.054 176.547 176.519 0.137 0.000 1.067 259 W CA -0.565 56.835 57.345 0.092 0.000 1.229 259 W CB 1.407 30.915 29.460 0.081 0.000 1.355 259 W HN 0.383 nan 8.180 nan 0.000 0.555 260 D N 2.430 122.984 120.400 0.257 0.000 2.455 260 D HA 0.056 4.696 4.640 0.000 0.000 0.234 260 D C 0.871 177.183 176.300 0.019 0.000 1.224 260 D CA 0.089 54.092 54.000 0.004 0.000 0.999 260 D CB 0.372 41.120 40.800 -0.087 0.000 1.072 260 D HN 0.108 nan 8.370 nan 0.000 0.514 261 L N 3.519 124.784 121.223 0.069 0.000 1.988 261 L HA 0.151 4.491 4.340 0.000 0.000 0.207 261 L C 0.534 177.379 176.870 -0.041 0.000 1.071 261 L CA 1.724 56.619 54.840 0.091 0.000 0.744 261 L CB -0.070 42.081 42.059 0.154 0.000 0.893 261 L HN 0.395 nan 8.230 nan 0.000 0.433 262 E N -3.142 117.002 120.200 -0.093 0.000 2.394 262 E HA 0.578 4.928 4.350 0.000 0.000 0.266 262 E C -1.213 175.317 176.600 -0.117 0.000 1.065 262 E CA -0.358 55.989 56.400 -0.088 0.000 0.885 262 E CB 1.342 31.015 29.700 -0.046 0.000 1.659 262 E HN 0.050 nan 8.360 nan 0.000 0.462 263 G N 1.312 110.066 108.800 -0.077 0.000 3.748 263 G HA2 0.120 4.080 3.960 0.000 0.000 0.292 263 G HA3 0.120 4.080 3.960 0.000 0.000 0.292 263 G C -0.155 174.723 174.900 -0.036 0.000 3.340 263 G CA -0.408 44.653 45.100 -0.065 0.000 0.603 263 G HN 0.270 nan 8.290 nan 0.000 0.290 264 K N 1.721 122.107 120.400 -0.024 0.000 2.026 264 K HA 0.090 4.410 4.320 0.000 0.000 0.208 264 K C 2.111 178.703 176.600 -0.013 0.000 1.048 264 K CA 1.480 57.757 56.287 -0.016 0.000 0.929 264 K CB -0.230 32.262 32.500 -0.013 0.000 0.713 264 K HN 0.538 nan 8.250 nan 0.000 0.439 265 I N 0.937 121.502 120.570 -0.008 0.000 2.141 265 I HA -0.104 4.066 4.170 0.000 0.000 0.236 265 I C 1.167 177.279 176.117 -0.008 0.000 1.071 265 I CA 0.790 62.088 61.300 -0.003 0.000 1.345 265 I CB -0.244 37.760 38.000 0.007 0.000 1.066 265 I HN 0.162 nan 8.210 nan 0.000 0.406 266 I N -1.075 119.488 120.570 -0.012 0.000 2.428 266 I HA 0.263 4.433 4.170 0.000 0.000 0.296 266 I C -0.062 176.039 176.117 -0.027 0.000 0.985 266 I CA -0.706 60.584 61.300 -0.017 0.000 1.260 266 I CB 1.521 39.512 38.000 -0.015 0.000 1.389 266 I HN -0.301 nan 8.210 nan 0.000 0.484 267 V N 6.169 126.068 119.914 -0.025 0.000 2.070 267 V HA -0.029 4.091 4.120 0.000 0.000 0.239 267 V C 0.399 176.467 176.094 -0.042 0.000 1.472 267 V CA 0.021 62.303 62.300 -0.030 0.000 1.453 267 V CB -1.905 29.905 31.823 -0.022 0.000 1.503 267 V HN 0.956 nan 8.190 nan 0.000 0.501 268 D N 2.888 123.252 120.400 -0.060 0.000 2.301 268 D HA 0.150 4.790 4.640 0.000 0.000 0.287 268 D C 0.149 176.393 176.300 -0.093 0.000 1.179 268 D CA -0.456 53.493 54.000 -0.085 0.000 1.060 268 D CB 0.486 41.215 40.800 -0.119 0.000 1.135 268 D HN 0.471 nan 8.370 nan 0.000 0.531 269 E N -0.846 119.277 120.200 -0.128 0.000 2.165 269 E HA 0.279 4.629 4.350 0.000 0.000 0.266 269 E C 0.195 176.694 176.600 -0.169 0.000 0.889 269 E CA -0.428 55.891 56.400 -0.134 0.000 0.756 269 E CB 1.835 31.463 29.700 -0.120 0.000 1.131 269 E HN 0.295 nan 8.360 nan 0.000 0.411 270 L N 2.797 123.915 121.223 -0.174 0.000 2.757 270 L HA -0.180 4.160 4.340 0.000 0.000 0.243 270 L C 2.269 178.949 176.870 -0.318 0.000 1.182 270 L CA 0.359 55.045 54.840 -0.257 0.000 0.851 270 L CB -0.557 41.292 42.059 -0.348 0.000 0.989 270 L HN 0.449 nan 8.230 nan 0.000 0.457 271 K N 1.314 121.589 120.400 -0.208 0.000 2.144 271 K HA -0.258 4.062 4.320 0.000 0.000 0.209 271 K C 1.181 177.697 176.600 -0.141 0.000 1.047 271 K CA 1.724 57.914 56.287 -0.162 0.000 0.927 271 K CB -0.068 32.376 32.500 -0.093 0.000 0.716 271 K HN 0.570 nan 8.250 nan 0.000 0.454 272 Q N -0.972 118.782 119.800 -0.076 0.000 2.385 272 Q HA -0.196 4.144 4.340 0.000 0.000 0.215 272 Q C -0.342 175.751 176.000 0.154 0.000 0.671 272 Q CA 1.077 56.902 55.803 0.036 0.000 1.335 272 Q CB -1.496 27.222 28.738 -0.033 0.000 1.425 272 Q HN 0.503 nan 8.270 nan 0.000 0.781 273 E N 1.177 121.436 120.200 0.099 0.000 2.344 273 E HA 0.249 4.599 4.350 0.000 0.000 0.270 273 E C -0.273 176.406 176.600 0.132 0.000 1.021 273 E CA -0.238 56.221 56.400 0.097 0.000 0.887 273 E CB 0.820 30.535 29.700 0.026 0.000 0.997 273 E HN 0.071 nan 8.360 nan 0.000 0.429 274 V N 7.396 127.341 119.914 0.051 0.000 2.434 274 V HA -0.127 3.993 4.120 0.000 0.000 0.281 274 V C 1.708 177.719 176.094 -0.138 0.000 1.005 274 V CA 0.005 62.168 62.300 -0.228 0.000 1.089 274 V CB -0.043 31.547 31.823 -0.388 0.000 0.978 274 V HN 0.791 nan 8.190 nan 0.000 0.474 275 I N 3.535 124.046 120.570 -0.098 0.000 2.151 275 I HA -0.113 4.057 4.170 0.000 0.000 0.243 275 I C 1.141 177.187 176.117 -0.118 0.000 1.080 275 I CA 1.878 63.145 61.300 -0.055 0.000 1.339 275 I CB -0.660 37.342 38.000 0.003 0.000 1.039 275 I HN 0.898 nan 8.210 nan 0.000 0.409 276 S N -1.178 114.402 115.700 -0.199 0.000 2.567 276 S HA 0.196 4.666 4.470 0.000 0.000 0.270 276 S C 0.104 174.516 174.600 -0.313 0.000 1.152 276 S CA -0.386 57.685 58.200 -0.214 0.000 0.835 276 S CB 1.302 64.401 63.200 -0.169 0.000 1.115 276 S HN 0.225 nan 8.310 nan 0.000 0.459 277 T N -0.264 114.121 114.554 -0.283 0.000 4.612 277 T HA 0.191 4.541 4.350 0.000 0.000 0.226 277 T C 1.309 175.833 174.700 -0.294 0.000 0.789 277 T CA 0.404 62.319 62.100 -0.308 0.000 0.896 277 T CB -0.736 67.992 68.868 -0.233 0.000 1.419 277 T HN 0.742 nan 8.240 nan 0.000 0.898 278 S N 1.692 117.191 115.700 -0.335 0.000 2.354 278 S HA -0.117 4.353 4.470 0.000 0.000 0.219 278 S C 1.418 175.733 174.600 -0.474 0.000 1.035 278 S CA 1.256 59.253 58.200 -0.338 0.000 1.037 278 S CB -0.556 62.447 63.200 -0.328 0.000 0.956 278 S HN 0.726 nan 8.310 nan 0.000 0.428 279 S N 1.405 116.716 115.700 -0.649 0.000 2.681 279 S HA 0.332 4.802 4.470 0.000 0.000 0.313 279 S C -0.543 173.754 174.600 -0.506 0.000 1.137 279 S CA -0.574 57.000 58.200 -1.044 0.000 1.045 279 S CB -0.254 62.182 63.200 -1.274 0.000 1.208 279 S HN 0.444 nan 8.310 nan 0.000 0.523 280 K N 3.793 124.024 120.400 -0.281 0.000 2.527 280 K HA 0.646 4.966 4.320 0.000 0.000 0.240 280 K C -0.078 176.576 176.600 0.091 0.000 0.989 280 K CA -0.307 55.928 56.287 -0.087 0.000 0.985 280 K CB 0.357 32.800 32.500 -0.094 0.000 1.221 280 K HN 0.595 nan 8.250 nan 0.000 0.458 281 A N 3.762 126.646 122.820 0.107 0.000 2.709 281 A HA 0.118 4.438 4.320 0.000 0.000 0.212 281 A C -0.646 176.877 177.584 -0.101 0.000 1.280 281 A CA -0.380 51.709 52.037 0.087 0.000 1.034 281 A CB 0.272 19.400 19.000 0.214 0.000 1.255 281 A HN 0.641 nan 8.150 nan 0.000 0.547 282 E N 1.054 121.080 120.200 -0.290 0.000 2.229 282 E HA 0.299 4.649 4.350 0.000 0.000 0.283 282 E C -1.798 174.674 176.600 -0.214 0.000 1.030 282 E CA -1.898 54.135 56.400 -0.612 0.000 0.836 282 E CB 1.413 30.592 29.700 -0.867 0.000 1.068 282 E HN 0.112 nan 8.360 nan 0.000 0.401 283 P HA -0.017 nan 4.420 nan 0.000 0.216 283 P C -2.249 175.051 177.300 -0.001 0.000 1.153 283 P CA 1.061 64.162 63.100 0.001 0.000 0.844 283 P CB -0.430 31.296 31.700 0.043 0.000 0.787 284 P HA 0.197 nan 4.420 nan 0.000 0.295 284 P C -1.118 176.217 177.300 0.058 0.000 1.311 284 P CA -0.858 62.259 63.100 0.029 0.000 1.050 284 P CB 1.246 32.944 31.700 -0.003 0.000 1.488 285 Q N -0.359 119.464 119.800 0.037 0.000 2.310 285 Q HA 0.008 4.348 4.340 0.000 0.000 0.315 285 Q C -0.235 175.811 176.000 0.076 0.000 1.081 285 Q CA -0.081 55.744 55.803 0.036 0.000 0.981 285 Q CB -0.299 28.461 28.738 0.036 0.000 1.184 285 Q HN 0.370 nan 8.270 nan 0.000 0.389 286 C N 5.245 124.568 119.300 0.038 0.000 2.667 286 C HA 0.062 4.522 4.460 0.000 0.000 0.385 286 C C 1.879 176.928 174.990 0.097 0.000 1.299 286 C CA 0.300 59.360 59.018 0.070 0.000 1.554 286 C CB -1.332 26.416 27.740 0.013 0.000 2.275 286 C HN 0.990 nan 8.230 nan 0.000 0.588 287 T N 1.487 116.119 114.554 0.130 0.000 2.985 287 T HA 0.109 4.459 4.350 0.000 0.000 0.266 287 T C 0.562 175.332 174.700 0.117 0.000 1.076 287 T CA 0.881 63.049 62.100 0.114 0.000 1.135 287 T CB -0.122 68.812 68.868 0.110 0.000 0.890 287 T HN 0.943 nan 8.240 nan 0.000 0.480 288 S N 0.486 116.265 115.700 0.132 0.000 2.567 288 S HA 0.677 5.147 4.470 0.000 0.000 0.270 288 S C -1.596 173.098 174.600 0.157 0.000 1.152 288 S CA -1.162 57.119 58.200 0.135 0.000 0.835 288 S CB 1.831 65.109 63.200 0.131 0.000 1.115 288 S HN 0.804 nan 8.310 nan 0.000 0.459 289 L N -1.577 119.743 121.223 0.161 0.000 2.479 289 L HA 1.133 5.473 4.340 0.000 0.000 0.255 289 L C -0.717 176.284 176.870 0.217 0.000 1.026 289 L CA -0.937 54.021 54.840 0.196 0.000 0.842 289 L CB 1.295 43.446 42.059 0.153 0.000 1.444 289 L HN 1.449 nan 8.230 nan 0.000 0.409 290 A N 0.419 123.419 122.820 0.301 0.000 2.574 290 A HA 0.660 4.980 4.320 0.000 0.000 0.297 290 A C -2.224 175.647 177.584 0.478 0.000 1.062 290 A CA -0.429 51.805 52.037 0.328 0.000 0.686 290 A CB 1.529 20.677 19.000 0.246 0.000 1.285 290 A HN 0.974 nan 8.150 nan 0.000 0.403 291 W N 2.699 124.093 121.300 0.157 0.000 2.573 291 W HA 0.542 5.202 4.660 0.000 0.000 0.326 291 W C -0.459 176.171 176.519 0.184 0.000 1.049 291 W CA -0.314 57.090 57.345 0.098 0.000 1.220 291 W CB 2.059 31.485 29.460 -0.057 0.000 1.373 291 W HN 0.745 nan 8.180 nan 0.000 0.507 292 S N 2.818 118.427 115.700 -0.153 0.000 2.566 292 S HA 0.114 4.584 4.470 0.000 0.000 0.280 292 S C 1.272 175.834 174.600 -0.064 0.000 1.343 292 S CA 0.353 58.519 58.200 -0.057 0.000 1.036 292 S CB 1.534 64.663 63.200 -0.119 0.000 0.866 292 S HN 0.616 nan 8.310 nan 0.000 0.526 293 A N 2.272 125.112 122.820 0.035 0.000 1.873 293 A HA -0.115 4.205 4.320 0.000 0.000 0.218 293 A C 0.642 178.259 177.584 0.055 0.000 1.193 293 A CA 1.289 53.368 52.037 0.070 0.000 0.629 293 A CB -0.633 18.400 19.000 0.056 0.000 0.826 293 A HN 0.769 nan 8.150 nan 0.000 0.447 294 D N -0.415 119.980 120.400 -0.007 0.000 2.389 294 D HA 0.368 5.008 4.640 0.000 0.000 0.247 294 D C 1.059 177.272 176.300 -0.145 0.000 1.128 294 D CA 0.718 54.705 54.000 -0.023 0.000 0.884 294 D CB 0.927 41.706 40.800 -0.033 0.000 1.194 294 D HN 0.199 nan 8.370 nan 0.000 0.441 295 G N 1.704 110.496 108.800 -0.014 0.000 3.186 295 G HA2 -0.189 3.771 3.960 0.000 0.000 0.214 295 G HA3 -0.189 3.771 3.960 0.000 0.000 0.214 295 G C 1.053 175.713 174.900 -0.401 0.000 1.222 295 G CA 0.009 45.085 45.100 -0.040 0.000 0.921 295 G HN 0.482 nan 8.290 nan 0.000 0.504 296 Q N 0.230 119.781 119.800 -0.414 0.000 2.016 296 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 296 Q C 1.165 176.863 176.000 -0.503 0.000 0.978 296 Q CA 1.511 57.126 55.803 -0.312 0.000 0.833 296 Q CB 0.043 28.672 28.738 -0.182 0.000 0.895 296 Q HN 0.485 nan 8.270 nan 0.000 0.427 297 T N -1.821 112.255 114.554 -0.797 0.000 2.906 297 T HA 0.529 4.879 4.350 0.000 0.000 0.295 297 T C -0.995 173.213 174.700 -0.820 0.000 1.061 297 T CA -1.033 60.645 62.100 -0.702 0.000 1.000 297 T CB 1.703 70.187 68.868 -0.640 0.000 1.103 297 T HN 0.137 nan 8.240 nan 0.000 0.486 298 L N 2.103 123.109 121.223 -0.361 0.000 2.322 298 L HA 0.778 5.118 4.340 0.000 0.000 0.279 298 L C -1.575 175.106 176.870 -0.315 0.000 1.036 298 L CA -0.859 53.939 54.840 -0.070 0.000 0.807 298 L CB 0.564 42.728 42.059 0.174 0.000 1.226 298 L HN 0.746 nan 8.230 nan 0.000 0.433 299 F N 3.791 123.854 119.950 0.188 0.000 2.469 299 F HA 0.746 5.273 4.527 0.000 0.000 0.332 299 F C 0.255 176.184 175.800 0.215 0.000 1.103 299 F CA -0.514 57.599 58.000 0.188 0.000 0.979 299 F CB 1.968 41.044 39.000 0.127 0.000 1.137 299 F HN 0.572 nan 8.300 nan 0.000 0.463 300 A N 2.369 125.429 122.820 0.399 0.000 2.605 300 A HA 0.678 4.998 4.320 0.000 0.000 0.293 300 A C -0.198 177.586 177.584 0.333 0.000 1.216 300 A CA -0.533 51.698 52.037 0.323 0.000 0.742 300 A CB 0.144 19.355 19.000 0.351 0.000 1.170 300 A HN 0.908 nan 8.150 nan 0.000 0.443 301 G N 1.009 109.979 108.800 0.283 0.000 2.400 301 G HA2 0.643 4.603 3.960 0.000 0.000 0.301 301 G HA3 0.643 4.603 3.960 0.000 0.000 0.301 301 G C -0.634 174.451 174.900 0.309 0.000 1.154 301 G CA -0.427 44.833 45.100 0.267 0.000 0.852 301 G HN 1.456 nan 8.290 nan 0.000 0.511 302 Y N -2.269 118.029 120.300 -0.003 0.000 2.656 302 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 302 Y C 0.988 176.831 175.900 -0.094 0.000 1.179 302 Y CA -0.798 57.285 58.100 -0.029 0.000 1.050 302 Y CB 0.685 39.134 38.460 -0.017 0.000 1.308 302 Y HN 0.373 nan 8.280 nan 0.000 0.456 303 T N -0.347 114.251 114.554 0.073 0.000 2.833 303 T HA -0.141 4.209 4.350 0.000 0.000 0.269 303 T C 0.615 175.023 174.700 -0.487 0.000 1.054 303 T CA 2.182 64.182 62.100 -0.166 0.000 1.135 303 T CB -0.312 68.496 68.868 -0.099 0.000 0.869 303 T HN 0.725 nan 8.240 nan 0.000 0.466 304 D N 0.958 121.126 120.400 -0.387 0.000 2.352 304 D HA 0.087 4.727 4.640 0.000 0.000 0.236 304 D C 0.047 175.856 176.300 -0.818 0.000 1.148 304 D CA -0.072 53.603 54.000 -0.541 0.000 0.844 304 D CB -0.331 40.419 40.800 -0.083 0.000 0.933 304 D HN 0.101 nan 8.370 nan 0.000 0.507 305 N N -0.355 117.750 118.700 -0.992 0.000 2.862 305 N HA -0.159 4.581 4.740 0.000 0.000 0.248 305 N C -1.178 173.971 175.510 -0.601 0.000 1.116 305 N CA 0.443 53.108 53.050 -0.642 0.000 0.727 305 N CB -1.270 36.980 38.487 -0.394 0.000 1.083 305 N HN 0.213 nan 8.380 nan 0.000 0.555 306 L N -0.665 119.985 121.223 -0.955 0.000 2.327 306 L HA 0.756 5.096 4.340 0.000 0.000 0.258 306 L C 0.308 176.982 176.870 -0.326 0.000 1.024 306 L CA -0.949 53.595 54.840 -0.493 0.000 0.825 306 L CB 1.993 43.922 42.059 -0.216 0.000 1.386 306 L HN -0.132 nan 8.230 nan 0.000 0.417 307 V N 0.295 120.179 119.914 -0.051 0.000 2.919 307 V HA 0.656 4.776 4.120 0.000 0.000 0.316 307 V C -0.437 175.739 176.094 0.136 0.000 1.077 307 V CA -0.900 61.492 62.300 0.153 0.000 0.977 307 V CB 2.188 34.097 31.823 0.143 0.000 1.039 307 V HN 0.607 nan 8.190 nan 0.000 0.441 308 R N 0.961 121.562 120.500 0.169 0.000 2.670 308 R HA 0.727 5.067 4.340 0.000 0.000 0.289 308 R C -1.577 174.693 176.300 -0.051 0.000 0.965 308 R CA -0.726 55.335 56.100 -0.064 0.000 0.899 308 R CB 2.370 32.541 30.300 -0.216 0.000 1.173 308 R HN 0.504 nan 8.270 nan 0.000 0.456 309 V N 2.594 122.374 119.914 -0.223 0.000 2.407 309 V HA 0.342 4.462 4.120 0.000 0.000 0.278 309 V C -0.808 175.076 176.094 -0.351 0.000 1.037 309 V CA -0.583 61.545 62.300 -0.286 0.000 0.900 309 V CB 0.769 32.441 31.823 -0.252 0.000 0.983 309 V HN 0.634 nan 8.190 nan 0.000 0.459 310 W N 2.574 123.739 121.300 -0.224 0.000 2.632 310 W HA 0.596 5.256 4.660 0.000 0.000 0.328 310 W C 0.343 176.787 176.519 -0.126 0.000 1.044 310 W CA -0.551 56.716 57.345 -0.130 0.000 1.225 310 W CB 1.148 30.562 29.460 -0.076 0.000 1.396 310 W HN 0.499 nan 8.180 nan 0.000 0.499 311 Q N 0.000 119.900 119.800 0.167 0.000 2.315 311 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 311 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 311 Q CB 0.000 28.779 28.738 0.067 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481