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 1q0y_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LMKPGASVKI ScKATGYTFS SYWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGSGDTIFN EKFKGKATFT ADTSSNTAYM QLTSEDSAVY YcARWVLDYM DATA SEQUENCE DYWGQGTSLT VSSASTTPPS VYPLAPGGXX XXXXSAMVTL GcLVKGYFPE DATA SEQUENCE PVTVVXWNKX XXXGSLSTGT XHTFPAVLAA XXDLYTLSSS VTVSASSXWP DATA SEQUENCE GXQSVXTcNV AHPASSTKVD KKIAXXPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.497 176.600 -0.171 0.000 1.382 1 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 1 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 2 V N 1.685 121.376 119.914 -0.372 0.000 2.572 2 V HA 0.127 4.246 4.120 -0.001 0.000 0.291 2 V C 0.271 176.087 176.094 -0.463 0.000 1.039 2 V CA 0.649 62.625 62.300 -0.541 0.000 1.055 2 V CB 1.020 32.095 31.823 -1.246 0.000 0.969 2 V HN 0.388 nan 8.190 nan 0.000 0.482 3 Q N 4.165 123.854 119.800 -0.185 0.000 2.377 3 Q HA 0.629 4.969 4.340 -0.001 0.000 0.279 3 Q C -1.628 174.375 176.000 0.005 0.000 1.049 3 Q CA -0.746 55.017 55.803 -0.068 0.000 0.825 3 Q CB 2.934 31.649 28.738 -0.038 0.000 1.401 3 Q HN 0.589 nan 8.270 nan 0.000 0.404 4 L N 2.302 123.548 121.223 0.038 0.000 2.372 4 L HA 0.468 4.808 4.340 -0.001 0.000 0.274 4 L C -0.882 176.007 176.870 0.031 0.000 0.988 4 L CA -0.497 54.363 54.840 0.033 0.000 0.833 4 L CB 1.897 43.979 42.059 0.039 0.000 1.236 4 L HN 0.490 nan 8.230 nan 0.000 0.410 5 Q N 3.519 123.319 119.800 0.000 0.000 2.333 5 Q HA 0.427 4.766 4.340 -0.001 0.000 0.265 5 Q C -1.033 174.973 176.000 0.010 0.000 0.989 5 Q CA -0.536 55.273 55.803 0.011 0.000 0.842 5 Q CB 2.794 31.529 28.738 -0.005 0.000 1.262 5 Q HN 0.536 nan 8.270 nan 0.000 0.451 6 Q N 0.631 120.456 119.800 0.043 0.000 2.215 6 Q HA 0.404 4.744 4.340 -0.001 0.000 0.256 6 Q C -0.194 175.845 176.000 0.065 0.000 0.972 6 Q CA -0.697 55.146 55.803 0.066 0.000 0.889 6 Q CB 1.566 30.364 28.738 0.101 0.000 1.281 6 Q HN 0.674 nan 8.270 nan 0.000 0.456 7 S N -0.083 115.667 115.700 0.084 0.000 2.576 7 S HA 0.300 4.769 4.470 -0.001 0.000 0.272 7 S C 0.569 175.208 174.600 0.065 0.000 1.352 7 S CA -0.521 57.723 58.200 0.073 0.000 1.021 7 S CB 0.429 63.683 63.200 0.091 0.000 0.887 7 S HN 0.715 nan 8.310 nan 0.000 0.542 8 G N 0.038 108.868 108.800 0.051 0.000 2.653 8 G HA2 0.496 4.455 3.960 -0.001 0.000 0.265 8 G HA3 0.496 4.455 3.960 -0.001 0.000 0.265 8 G C 0.289 175.217 174.900 0.046 0.000 1.237 8 G CA -0.548 44.577 45.100 0.043 0.000 0.946 8 G HN 1.265 nan 8.290 nan 0.000 0.522 9 A N -0.424 122.419 122.820 0.040 0.000 2.555 9 A HA 0.415 4.735 4.320 -0.001 0.000 0.233 9 A C 0.363 177.973 177.584 0.044 0.000 1.060 9 A CA 0.444 52.507 52.037 0.044 0.000 0.759 9 A CB 0.129 19.148 19.000 0.032 0.000 0.995 9 A HN 0.554 nan 8.150 nan 0.000 0.506 10 E N 0.276 120.509 120.200 0.056 0.000 2.266 10 E HA 0.477 4.826 4.350 -0.001 0.000 0.268 10 E C -1.704 174.934 176.600 0.062 0.000 0.879 10 E CA -0.768 55.663 56.400 0.052 0.000 0.762 10 E CB 2.112 31.842 29.700 0.049 0.000 1.199 10 E HN 0.445 nan 8.360 nan 0.000 0.422 11 L N 3.827 125.084 121.223 0.057 0.000 2.345 11 L HA 0.409 4.749 4.340 -0.001 0.000 0.274 11 L C -1.272 175.641 176.870 0.072 0.000 0.999 11 L CA -0.230 54.655 54.840 0.076 0.000 0.849 11 L CB 0.825 42.925 42.059 0.069 0.000 1.220 11 L HN 0.435 nan 8.230 nan 0.000 0.422 12 M N 3.228 122.875 119.600 0.077 0.000 2.664 12 M HA 0.516 4.996 4.480 -0.001 0.000 0.314 12 M C -0.389 175.952 176.300 0.067 0.000 1.200 12 M CA -0.625 54.711 55.300 0.060 0.000 0.916 12 M CB 2.049 34.675 32.600 0.043 0.000 1.717 12 M HN 0.413 nan 8.290 nan 0.000 0.470 13 K N 1.070 121.500 120.400 0.051 0.000 2.098 13 K HA 0.527 4.846 4.320 -0.001 0.000 0.258 13 K C -2.421 174.200 176.600 0.034 0.000 0.973 13 K CA -1.570 54.745 56.287 0.046 0.000 0.898 13 K CB 0.563 33.086 32.500 0.038 0.000 1.057 13 K HN 0.265 nan 8.250 nan 0.000 0.447 14 P HA -0.085 nan 4.420 nan 0.000 0.264 14 P C 0.515 177.823 177.300 0.013 0.000 1.183 14 P CA 1.031 64.144 63.100 0.022 0.000 0.763 14 P CB 0.469 32.179 31.700 0.017 0.000 0.807 15 G N 1.283 110.088 108.800 0.008 0.000 2.241 15 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.244 15 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.244 15 G C 0.567 175.465 174.900 -0.003 0.000 0.998 15 G CA 0.105 45.205 45.100 0.000 0.000 0.621 15 G HN 0.840 nan 8.290 nan 0.000 0.519 16 A N -0.332 122.489 122.820 0.001 0.000 2.262 16 A HA 0.820 5.140 4.320 -0.001 0.000 0.273 16 A C 0.768 178.343 177.584 -0.014 0.000 1.202 16 A CA 1.077 53.112 52.037 -0.004 0.000 0.811 16 A CB 0.769 19.772 19.000 0.005 0.000 1.159 16 A HN 1.741 nan 8.150 nan 0.000 0.505 17 S N -1.836 113.851 115.700 -0.022 0.000 2.571 17 S HA 0.548 5.017 4.470 -0.001 0.000 0.284 17 S C -1.383 173.192 174.600 -0.041 0.000 1.128 17 S CA -0.422 57.755 58.200 -0.038 0.000 0.970 17 S CB 1.253 64.426 63.200 -0.044 0.000 1.039 17 S HN 1.497 nan 8.310 nan 0.000 0.485 18 V N 4.575 124.453 119.914 -0.060 0.000 2.769 18 V HA 0.707 4.826 4.120 -0.001 0.000 0.312 18 V C -0.935 175.109 176.094 -0.084 0.000 1.061 18 V CA -0.745 61.519 62.300 -0.060 0.000 0.931 18 V CB 1.965 33.755 31.823 -0.055 0.000 1.010 18 V HN 0.934 nan 8.190 nan 0.000 0.433 19 K N 6.120 126.488 120.400 -0.054 0.000 2.483 19 K HA 0.584 4.904 4.320 -0.001 0.000 0.256 19 K C -1.201 175.415 176.600 0.026 0.000 0.961 19 K CA -0.521 55.742 56.287 -0.039 0.000 0.873 19 K CB 1.155 33.629 32.500 -0.043 0.000 1.107 19 K HN 0.684 nan 8.250 nan 0.000 0.432 20 I N 3.523 124.091 120.570 -0.004 0.000 2.353 20 I HA 0.143 4.313 4.170 -0.001 0.000 0.293 20 I C 0.360 176.607 176.117 0.216 0.000 0.992 20 I CA -0.424 60.921 61.300 0.075 0.000 1.268 20 I CB 1.704 39.709 38.000 0.009 0.000 1.387 20 I HN 0.622 nan 8.210 nan 0.000 0.478 21 S N 4.916 120.759 115.700 0.239 0.000 2.651 21 S HA 0.598 5.068 4.470 -0.001 0.000 0.291 21 S C -0.623 174.053 174.600 0.126 0.000 1.141 21 S CA -0.735 57.532 58.200 0.112 0.000 1.027 21 S CB 1.982 65.198 63.200 0.026 0.000 1.043 21 S HN 0.767 nan 8.310 nan 0.000 0.530 22 c N 2.684 121.269 118.600 -0.025 0.000 2.919 22 c HA 0.556 5.126 4.570 -0.001 0.000 0.337 22 c C -0.532 173.463 174.090 -0.159 0.000 1.039 22 c CA -0.606 55.700 56.329 -0.039 0.000 1.373 22 c CB -0.457 42.011 42.510 -0.070 0.000 1.843 22 c HN 1.066 nan 8.230 nan 0.000 0.493 23 K N 4.237 124.543 120.400 -0.157 0.000 2.276 23 K HA 0.687 5.007 4.320 -0.001 0.000 0.285 23 K C 0.055 176.547 176.600 -0.179 0.000 1.062 23 K CA 0.008 56.161 56.287 -0.223 0.000 0.918 23 K CB 1.078 33.476 32.500 -0.169 0.000 1.055 23 K HN 0.835 nan 8.250 nan 0.000 0.477 24 A N 3.016 125.668 122.820 -0.280 0.000 2.312 24 A HA 0.597 4.917 4.320 -0.001 0.000 0.326 24 A C -0.563 176.881 177.584 -0.234 0.000 1.172 24 A CA -0.494 51.445 52.037 -0.164 0.000 0.821 24 A CB 1.041 19.989 19.000 -0.087 0.000 1.166 24 A HN 0.826 nan 8.150 nan 0.000 0.493 25 T N -2.121 112.356 114.554 -0.128 0.000 2.889 25 T HA 0.637 4.987 4.350 -0.001 0.000 0.315 25 T C 0.481 175.153 174.700 -0.046 0.000 1.291 25 T CA 0.125 62.147 62.100 -0.131 0.000 1.028 25 T CB 1.175 69.986 68.868 -0.095 0.000 1.235 25 T HN 2.441 nan 8.240 nan 0.000 0.491 26 G N 0.488 109.255 108.800 -0.054 0.000 2.175 26 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.244 26 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.244 26 G C -0.206 174.748 174.900 0.091 0.000 0.982 26 G CA 0.875 45.973 45.100 -0.003 0.000 0.641 26 G HN 2.039 nan 8.290 nan 0.000 0.527 27 Y N -2.324 117.921 120.300 -0.092 0.000 2.788 27 Y HA 0.686 5.236 4.550 -0.001 0.000 0.335 27 Y C -0.139 175.790 175.900 0.048 0.000 1.287 27 Y CA -0.796 57.270 58.100 -0.056 0.000 1.068 27 Y CB 0.277 38.620 38.460 -0.194 0.000 1.340 27 Y HN 0.150 nan 8.280 nan 0.000 0.449 28 T N 3.605 118.267 114.554 0.179 0.000 2.855 28 T HA 0.082 4.432 4.350 -0.001 0.000 0.290 28 T C 0.559 175.338 174.700 0.133 0.000 0.941 28 T CA -0.063 62.111 62.100 0.124 0.000 1.030 28 T CB -0.548 68.447 68.868 0.211 0.000 0.935 28 T HN 0.608 nan 8.240 nan 0.000 0.564 29 F N 3.738 123.456 119.950 -0.387 0.000 2.115 29 F HA -0.236 4.290 4.527 -0.001 0.000 0.300 29 F C 2.424 178.235 175.800 0.019 0.000 1.092 29 F CA 2.069 59.878 58.000 -0.319 0.000 1.245 29 F CB -0.415 38.384 39.000 -0.335 0.000 0.995 29 F HN 0.566 nan 8.300 nan 0.000 0.481 30 S N -1.503 114.135 115.700 -0.103 0.000 2.474 30 S HA -0.102 4.368 4.470 -0.001 0.000 0.235 30 S C 1.812 176.293 174.600 -0.199 0.000 0.997 30 S CA 1.045 59.105 58.200 -0.233 0.000 0.949 30 S CB -0.713 62.436 63.200 -0.085 0.000 0.766 30 S HN 0.335 nan 8.310 nan 0.000 0.517 31 S N 0.119 115.787 115.700 -0.053 0.000 2.593 31 S HA 0.303 4.773 4.470 -0.001 0.000 0.217 31 S C -0.505 173.902 174.600 -0.322 0.000 0.966 31 S CA -0.251 57.837 58.200 -0.187 0.000 0.914 31 S CB -0.198 62.863 63.200 -0.232 0.000 0.776 31 S HN 0.659 nan 8.310 nan 0.000 0.523 32 Y N -0.795 119.485 120.300 -0.033 0.000 2.462 32 Y HA 0.435 4.985 4.550 -0.001 0.000 0.346 32 Y C -0.448 175.435 175.900 -0.029 0.000 0.976 32 Y CA -1.770 56.364 58.100 0.057 0.000 1.044 32 Y CB 0.762 39.307 38.460 0.142 0.000 1.230 32 Y HN 0.093 nan 8.280 nan 0.000 0.455 33 W N 3.763 125.171 121.300 0.180 0.000 2.158 33 W HA 0.335 4.994 4.660 -0.001 0.000 0.339 33 W C -0.559 175.996 176.519 0.061 0.000 1.294 33 W CA -0.064 57.321 57.345 0.067 0.000 1.231 33 W CB 0.385 29.865 29.460 0.033 0.000 1.143 33 W HN 0.139 nan 8.180 nan 0.000 0.571 34 I N 3.802 124.475 120.570 0.172 0.000 2.382 34 I HA 0.161 4.330 4.170 -0.001 0.000 0.286 34 I C -0.019 176.003 176.117 -0.158 0.000 1.002 34 I CA -1.184 60.092 61.300 -0.041 0.000 1.135 34 I CB 0.982 38.904 38.000 -0.130 0.000 1.288 34 I HN 0.358 nan 8.210 nan 0.000 0.448 35 E N 4.891 124.970 120.200 -0.201 0.000 2.283 35 E HA 0.330 4.679 4.350 -0.001 0.000 0.271 35 E C -1.321 174.991 176.600 -0.480 0.000 1.031 35 E CA -0.303 56.002 56.400 -0.158 0.000 0.868 35 E CB 1.573 31.311 29.700 0.064 0.000 1.094 35 E HN 0.360 nan 8.360 nan 0.000 0.401 36 W N 0.662 121.831 121.300 -0.217 0.000 2.656 36 W HA 0.446 5.105 4.660 -0.000 0.000 0.327 36 W C -0.798 175.692 176.519 -0.048 0.000 1.041 36 W CA -0.567 56.693 57.345 -0.142 0.000 1.229 36 W CB 1.582 30.934 29.460 -0.180 0.000 1.397 36 W HN 0.083 nan 8.180 nan 0.000 0.479 37 V N 3.017 123.118 119.914 0.313 0.000 2.735 37 V HA 0.476 4.596 4.120 -0.001 0.000 0.310 37 V C -0.572 175.728 176.094 0.342 0.000 1.061 37 V CA -1.602 60.889 62.300 0.318 0.000 0.913 37 V CB 1.939 33.973 31.823 0.351 0.000 1.005 37 V HN 0.400 nan 8.190 nan 0.000 0.428 38 K N 3.106 123.621 120.400 0.192 0.000 2.274 38 K HA 0.531 4.851 4.320 -0.001 0.000 0.262 38 K C -0.823 175.814 176.600 0.061 0.000 0.961 38 K CA -0.506 55.757 56.287 -0.041 0.000 0.833 38 K CB 1.515 33.979 32.500 -0.060 0.000 1.102 38 K HN 0.797 nan 8.250 nan 0.000 0.436 39 Q N 4.840 124.651 119.800 0.018 0.000 2.381 39 Q HA 0.242 4.582 4.340 -0.001 0.000 0.263 39 Q C -1.462 174.575 176.000 0.062 0.000 1.030 39 Q CA -0.709 55.176 55.803 0.136 0.000 0.772 39 Q CB 1.285 30.210 28.738 0.313 0.000 1.232 39 Q HN 0.566 nan 8.270 nan 0.000 0.476 40 R N 4.640 125.206 120.500 0.110 0.000 2.480 40 R HA 0.501 4.840 4.340 -0.001 0.000 0.306 40 R C -2.618 173.798 176.300 0.193 0.000 0.958 40 R CA -1.900 54.281 56.100 0.135 0.000 0.861 40 R CB 1.421 31.798 30.300 0.128 0.000 1.171 40 R HN 0.399 nan 8.270 nan 0.000 0.445 41 P HA -0.009 nan 4.420 nan 0.000 0.260 41 P C 0.248 177.602 177.300 0.091 0.000 1.172 41 P CA 1.417 64.585 63.100 0.113 0.000 0.760 41 P CB 0.712 32.471 31.700 0.099 0.000 0.773 42 G N 2.557 111.360 108.800 0.006 0.000 2.179 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 42 G C 0.595 175.293 174.900 -0.336 0.000 0.977 42 G CA -0.144 44.868 45.100 -0.147 0.000 0.641 42 G HN 0.714 nan 8.290 nan 0.000 0.533 43 H N -0.214 118.896 119.070 0.066 0.000 2.750 43 H HA 0.372 4.928 4.556 -0.001 0.000 0.252 43 H C 1.904 177.286 175.328 0.090 0.000 1.176 43 H CA 0.410 56.506 56.048 0.080 0.000 0.987 43 H CB 0.328 30.146 29.762 0.092 0.000 1.810 43 H HN 0.975 nan 8.280 nan 0.000 0.630 44 G N 1.927 110.811 108.800 0.141 0.000 2.698 44 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.337 44 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.337 44 G C 0.008 175.001 174.900 0.154 0.000 1.286 44 G CA 0.621 45.794 45.100 0.121 0.000 1.000 44 G HN 0.288 nan 8.290 nan 0.000 0.547 45 L N 0.495 121.817 121.223 0.165 0.000 2.410 45 L HA 0.571 4.911 4.340 -0.001 0.000 0.270 45 L C -0.331 176.683 176.870 0.240 0.000 0.983 45 L CA -0.552 54.409 54.840 0.201 0.000 0.822 45 L CB 2.197 44.373 42.059 0.196 0.000 1.285 45 L HN 0.592 nan 8.230 nan 0.000 0.409 46 E N 1.573 121.933 120.200 0.267 0.000 2.212 46 E HA 0.207 4.557 4.350 -0.001 0.000 0.268 46 E C -1.675 175.131 176.600 0.343 0.000 0.902 46 E CA -0.748 55.847 56.400 0.326 0.000 0.779 46 E CB 2.753 32.681 29.700 0.380 0.000 1.172 46 E HN 0.405 nan 8.360 nan 0.000 0.409 47 W N 4.989 126.399 121.300 0.183 0.000 2.332 47 W HA 0.301 4.961 4.660 -0.001 0.000 0.306 47 W C -0.040 176.546 176.519 0.112 0.000 1.149 47 W CA -0.327 57.100 57.345 0.137 0.000 1.271 47 W CB 0.288 29.825 29.460 0.128 0.000 1.243 47 W HN 0.622 nan 8.180 nan 0.000 0.459 48 I N 4.917 125.250 120.570 -0.395 0.000 2.339 48 I HA 0.224 4.394 4.170 -0.001 0.000 0.245 48 I C 1.516 177.304 176.117 -0.549 0.000 1.096 48 I CA 1.266 62.218 61.300 -0.580 0.000 1.408 48 I CB -0.535 37.218 38.000 -0.411 0.000 1.092 48 I HN 0.598 nan 8.210 nan 0.000 0.423 49 G N 0.566 108.766 108.800 -1.000 0.000 2.333 49 G HA2 0.303 4.262 3.960 -0.001 0.000 0.288 49 G HA3 0.303 4.262 3.960 -0.001 0.000 0.288 49 G C -1.769 172.704 174.900 -0.712 0.000 1.286 49 G CA -0.468 43.981 45.100 -1.085 0.000 0.865 49 G HN 0.279 nan 8.290 nan 0.000 0.506 50 E N -1.416 118.531 120.200 -0.422 0.000 2.430 50 E HA 0.799 5.148 4.350 -0.001 0.000 0.279 50 E C -0.896 175.669 176.600 -0.058 0.000 1.003 50 E CA -0.980 55.293 56.400 -0.211 0.000 0.801 50 E CB 2.479 32.277 29.700 0.164 0.000 1.313 50 E HN 0.927 nan 8.360 nan 0.000 0.459 51 I N -0.478 120.139 120.570 0.079 0.000 3.710 51 I HA 0.445 4.615 4.170 -0.001 0.000 0.293 51 I C -2.503 173.485 176.117 -0.215 0.000 1.170 51 I CA -2.028 59.294 61.300 0.037 0.000 1.186 51 I CB 2.482 40.471 38.000 -0.018 0.000 1.308 51 I HN 0.445 nan 8.210 nan 0.000 0.437 52 P HA 0.263 nan 4.420 nan 0.000 0.448 52 P C 0.804 177.945 177.300 -0.266 0.000 1.005 52 P CA 0.654 63.514 63.100 -0.400 0.000 1.923 52 P CB 0.744 31.909 31.700 -0.893 0.000 1.183 53 G N 0.783 109.403 108.800 -0.300 0.000 2.422 53 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 53 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 53 G C 1.486 176.298 174.900 -0.146 0.000 1.146 53 G CA 1.721 46.709 45.100 -0.188 0.000 0.769 53 G HN 0.409 nan 8.290 nan 0.000 0.547 54 S N -1.723 113.861 115.700 -0.193 0.000 2.506 54 S HA 0.396 4.866 4.470 -0.001 0.000 0.219 54 S C 1.881 176.426 174.600 -0.092 0.000 1.031 54 S CA 1.021 59.144 58.200 -0.128 0.000 0.911 54 S CB 0.359 63.476 63.200 -0.139 0.000 0.812 54 S HN 1.544 nan 8.310 nan 0.000 0.497 55 G N 1.344 110.068 108.800 -0.126 0.000 2.176 55 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.253 55 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.253 55 G C -0.421 174.470 174.900 -0.014 0.000 0.979 55 G CA 0.113 45.186 45.100 -0.046 0.000 0.641 55 G HN 0.528 nan 8.290 nan 0.000 0.530 56 D N 1.511 121.869 120.400 -0.070 0.000 2.414 56 D HA 0.511 5.151 4.640 -0.001 0.000 0.242 56 D C 1.054 177.433 176.300 0.132 0.000 1.129 56 D CA 1.443 55.469 54.000 0.045 0.000 0.885 56 D CB 1.181 42.023 40.800 0.069 0.000 1.198 56 D HN 0.568 nan 8.370 nan 0.000 0.437 57 T N -1.204 113.512 114.554 0.269 0.000 2.901 57 T HA 0.793 5.143 4.350 -0.001 0.000 0.293 57 T C -0.113 174.765 174.700 0.298 0.000 1.084 57 T CA -0.893 61.390 62.100 0.304 0.000 1.008 57 T CB 1.174 70.194 68.868 0.253 0.000 1.170 57 T HN 0.255 nan 8.240 nan 0.000 0.509 58 I N 1.293 121.962 120.570 0.165 0.000 2.548 58 I HA 0.461 4.630 4.170 -0.001 0.000 0.287 58 I C -1.446 174.663 176.117 -0.013 0.000 1.103 58 I CA -0.762 60.639 61.300 0.168 0.000 1.049 58 I CB 1.746 39.845 38.000 0.165 0.000 1.232 58 I HN 0.569 nan 8.210 nan 0.000 0.429 59 F N 3.719 123.734 119.950 0.108 0.000 2.492 59 F HA 0.391 4.917 4.527 -0.000 0.000 0.327 59 F C 0.660 176.470 175.800 0.017 0.000 1.079 59 F CA -0.737 57.263 58.000 0.000 0.000 0.967 59 F CB 1.154 40.150 39.000 -0.008 0.000 1.169 59 F HN 0.391 nan 8.300 nan 0.000 0.472 60 N N 2.606 121.409 118.700 0.171 0.000 2.420 60 N HA -0.046 4.694 4.740 -0.001 0.000 0.262 60 N C 1.233 176.928 175.510 0.308 0.000 1.144 60 N CA 0.100 53.346 53.050 0.327 0.000 0.952 60 N CB 0.671 39.435 38.487 0.461 0.000 1.081 60 N HN 0.764 nan 8.380 nan 0.000 0.480 61 E N 4.784 125.115 120.200 0.218 0.000 2.169 61 E HA -0.324 4.025 4.350 -0.001 0.000 0.202 61 E C 0.908 177.523 176.600 0.026 0.000 1.016 61 E CA 1.561 58.026 56.400 0.108 0.000 0.817 61 E CB -0.213 29.533 29.700 0.076 0.000 0.736 61 E HN 0.759 nan 8.360 nan 0.000 0.462 62 K N -0.469 119.926 120.400 -0.008 0.000 2.360 62 K HA -0.112 4.208 4.320 -0.001 0.000 0.201 62 K C 0.944 177.273 176.600 -0.453 0.000 1.046 62 K CA 1.201 57.339 56.287 -0.247 0.000 0.940 62 K CB -0.149 32.138 32.500 -0.355 0.000 0.748 62 K HN 0.149 nan 8.250 nan 0.000 0.465 63 F N 0.205 120.172 119.950 0.028 0.000 2.661 63 F HA 0.258 4.785 4.527 -0.000 0.000 0.306 63 F C 1.283 177.020 175.800 -0.105 0.000 1.094 63 F CA -0.352 57.649 58.000 0.001 0.000 1.254 63 F CB 0.543 39.581 39.000 0.064 0.000 1.040 63 F HN -0.166 nan 8.300 nan 0.000 0.562 64 K N 0.229 120.592 120.400 -0.062 0.000 2.152 64 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 64 K C 2.099 178.490 176.600 -0.350 0.000 1.048 64 K CA 1.412 57.485 56.287 -0.356 0.000 0.933 64 K CB -0.405 31.930 32.500 -0.274 0.000 0.721 64 K HN 0.369 nan 8.250 nan 0.000 0.447 65 G N 0.295 108.978 108.800 -0.195 0.000 3.126 65 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.224 65 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.224 65 G C 1.273 176.102 174.900 -0.118 0.000 1.142 65 G CA -0.093 44.909 45.100 -0.164 0.000 0.759 65 G HN 0.063 nan 8.290 nan 0.000 0.550 66 K N 0.495 120.849 120.400 -0.077 0.000 2.262 66 K HA 0.518 4.837 4.320 -0.001 0.000 0.200 66 K C 0.937 177.509 176.600 -0.047 0.000 1.058 66 K CA 0.780 57.058 56.287 -0.014 0.000 0.974 66 K CB 0.269 32.836 32.500 0.111 0.000 0.910 66 K HN 0.114 nan 8.250 nan 0.000 0.484 67 A N -0.132 122.647 122.820 -0.069 0.000 2.337 67 A HA 0.703 5.023 4.320 -0.001 0.000 0.331 67 A C -1.033 176.396 177.584 -0.259 0.000 1.137 67 A CA -0.550 51.381 52.037 -0.177 0.000 0.807 67 A CB 1.502 20.377 19.000 -0.209 0.000 1.250 67 A HN 0.166 nan 8.150 nan 0.000 0.468 68 T N 1.521 115.904 114.554 -0.285 0.000 2.928 68 T HA 0.529 4.879 4.350 -0.001 0.000 0.296 68 T C -1.009 173.602 174.700 -0.149 0.000 1.000 68 T CA 0.009 61.995 62.100 -0.190 0.000 0.989 68 T CB 0.388 69.193 68.868 -0.105 0.000 1.005 68 T HN 0.388 nan 8.240 nan 0.000 0.442 69 F N 2.622 122.635 119.950 0.105 0.000 2.421 69 F HA 0.624 5.150 4.527 -0.000 0.000 0.337 69 F C 1.184 177.033 175.800 0.082 0.000 1.105 69 F CA -0.840 57.158 58.000 -0.004 0.000 1.049 69 F CB 1.755 40.718 39.000 -0.062 0.000 1.139 69 F HN 0.513 nan 8.300 nan 0.000 0.479 70 T N 0.169 114.925 114.554 0.336 0.000 2.883 70 T HA 0.908 5.258 4.350 -0.001 0.000 0.296 70 T C -1.017 173.910 174.700 0.379 0.000 1.117 70 T CA -1.026 61.247 62.100 0.288 0.000 1.006 70 T CB 2.050 71.041 68.868 0.205 0.000 1.191 70 T HN 0.874 nan 8.240 nan 0.000 0.508 71 A N 0.610 123.632 122.820 0.336 0.000 2.604 71 A HA 0.717 5.037 4.320 -0.001 0.000 0.295 71 A C -1.932 175.856 177.584 0.339 0.000 1.067 71 A CA -0.711 51.560 52.037 0.390 0.000 0.683 71 A CB 1.906 21.101 19.000 0.325 0.000 1.281 71 A HN 0.844 nan 8.150 nan 0.000 0.407 72 D N 1.698 122.311 120.400 0.354 0.000 2.440 72 D HA 0.332 4.971 4.640 -0.001 0.000 0.252 72 D C 1.134 177.566 176.300 0.220 0.000 1.180 72 D CA 0.452 54.593 54.000 0.236 0.000 0.894 72 D CB 1.478 42.402 40.800 0.206 0.000 1.111 72 D HN 0.584 nan 8.370 nan 0.000 0.544 73 T N -0.268 114.430 114.554 0.240 0.000 3.113 73 T HA -0.096 4.253 4.350 -0.001 0.000 0.263 73 T C 1.604 176.364 174.700 0.100 0.000 1.143 73 T CA 0.852 63.100 62.100 0.247 0.000 1.090 73 T CB 0.279 69.245 68.868 0.165 0.000 0.922 73 T HN 0.161 nan 8.240 nan 0.000 0.521 74 S N 1.844 117.578 115.700 0.057 0.000 2.388 74 S HA -0.015 4.454 4.470 -0.001 0.000 0.223 74 S C 2.085 176.668 174.600 -0.028 0.000 1.034 74 S CA 0.923 59.133 58.200 0.016 0.000 0.963 74 S CB -0.390 62.824 63.200 0.023 0.000 0.827 74 S HN 0.732 nan 8.310 nan 0.000 0.481 75 S N 0.781 116.451 115.700 -0.050 0.000 2.540 75 S HA 0.279 4.748 4.470 -0.001 0.000 0.218 75 S C 0.259 174.699 174.600 -0.267 0.000 0.977 75 S CA -0.211 57.925 58.200 -0.107 0.000 0.918 75 S CB -0.319 62.854 63.200 -0.045 0.000 0.806 75 S HN 0.497 nan 8.310 nan 0.000 0.496 76 N N 1.574 120.041 118.700 -0.389 0.000 2.714 76 N HA -0.116 4.624 4.740 -0.001 0.000 0.252 76 N C -1.038 173.686 175.510 -1.309 0.000 1.014 76 N CA 1.406 53.866 53.050 -0.984 0.000 0.735 76 N CB -1.851 36.254 38.487 -0.636 0.000 0.924 76 N HN 0.572 nan 8.380 nan 0.000 0.540 77 T N -0.392 113.606 114.554 -0.927 0.000 2.861 77 T HA 0.749 5.098 4.350 -0.001 0.000 0.287 77 T C 0.015 174.490 174.700 -0.375 0.000 1.003 77 T CA -0.379 61.322 62.100 -0.666 0.000 0.977 77 T CB 2.351 70.904 68.868 -0.524 0.000 0.996 77 T HN 0.343 nan 8.240 nan 0.000 0.448 78 A N 2.582 125.276 122.820 -0.209 0.000 2.340 78 A HA 0.894 5.213 4.320 -0.001 0.000 0.331 78 A C -1.624 175.962 177.584 0.004 0.000 1.140 78 A CA -0.661 51.476 52.037 0.167 0.000 0.801 78 A CB 0.772 20.024 19.000 0.419 0.000 1.234 78 A HN 0.815 nan 8.150 nan 0.000 0.469 79 Y N -0.110 120.402 120.300 0.353 0.000 2.553 79 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 79 Y C -0.123 175.709 175.900 -0.113 0.000 1.019 79 Y CA -0.684 57.513 58.100 0.161 0.000 1.032 79 Y CB 2.451 40.954 38.460 0.072 0.000 1.284 79 Y HN 0.708 nan 8.280 nan 0.000 0.466 80 M N 3.036 122.443 119.600 -0.321 0.000 2.204 80 M HA 0.414 4.894 4.480 -0.001 0.000 0.293 80 M C -1.704 174.399 176.300 -0.329 0.000 0.994 80 M CA -0.374 54.590 55.300 -0.561 0.000 0.925 80 M CB 1.882 33.619 32.600 -1.438 0.000 1.577 80 M HN 0.892 nan 8.290 nan 0.000 0.439 81 Q N 3.903 123.574 119.800 -0.216 0.000 2.241 81 Q HA 0.882 5.222 4.340 -0.001 0.000 0.262 81 Q C -1.900 173.986 176.000 -0.190 0.000 1.014 81 Q CA -0.750 54.949 55.803 -0.174 0.000 0.885 81 Q CB 1.986 30.653 28.738 -0.118 0.000 1.311 81 Q HN 0.851 nan 8.270 nan 0.000 0.461 82 L N 1.187 122.411 121.223 0.001 0.000 2.643 82 L HA 0.459 4.799 4.340 -0.001 0.000 0.256 82 L C -0.924 175.962 176.870 0.027 0.000 0.931 82 L CA -0.686 54.165 54.840 0.020 0.000 0.895 82 L CB 2.449 44.521 42.059 0.022 0.000 1.430 82 L HN 0.885 nan 8.230 nan 0.000 0.419 83 T N -3.255 111.324 114.554 0.041 0.000 2.838 83 T HA 0.320 4.669 4.350 -0.001 0.000 0.292 83 T C 0.931 175.664 174.700 0.056 0.000 1.113 83 T CA 0.042 62.165 62.100 0.038 0.000 1.008 83 T CB 1.682 70.566 68.868 0.026 0.000 1.259 83 T HN 0.619 nan 8.240 nan 0.000 0.520 84 S N 0.077 115.806 115.700 0.049 0.000 2.400 84 S HA -0.148 4.321 4.470 -0.001 0.000 0.232 84 S C 1.406 176.048 174.600 0.070 0.000 1.025 84 S CA 1.336 59.572 58.200 0.060 0.000 0.993 84 S CB -0.824 62.403 63.200 0.045 0.000 0.808 84 S HN 0.770 nan 8.310 nan 0.000 0.478 85 E N 1.582 121.815 120.200 0.056 0.000 2.338 85 E HA -0.009 4.341 4.350 -0.001 0.000 0.197 85 E C 1.145 177.800 176.600 0.093 0.000 1.007 85 E CA 0.874 57.301 56.400 0.046 0.000 0.849 85 E CB -0.283 29.426 29.700 0.015 0.000 0.774 85 E HN 0.582 nan 8.360 nan 0.000 0.506 86 D N -0.255 120.223 120.400 0.131 0.000 2.349 86 D HA 0.038 4.678 4.640 -0.001 0.000 0.215 86 D C -0.113 176.345 176.300 0.264 0.000 1.016 86 D CA 0.261 54.394 54.000 0.222 0.000 0.870 86 D CB 0.140 41.048 40.800 0.179 0.000 0.917 86 D HN -0.057 nan 8.370 nan 0.000 0.524 87 S N 0.597 116.403 115.700 0.177 0.000 2.516 87 S HA 0.474 4.944 4.470 -0.001 0.000 0.282 87 S C 0.344 175.023 174.600 0.132 0.000 1.286 87 S CA -0.197 58.105 58.200 0.171 0.000 1.066 87 S CB 1.073 64.355 63.200 0.136 0.000 0.884 87 S HN 0.375 nan 8.310 nan 0.000 0.491 88 A N 3.148 126.038 122.820 0.117 0.000 2.351 88 A HA 0.535 4.855 4.320 -0.001 0.000 0.296 88 A C -1.655 175.876 177.584 -0.088 0.000 1.028 88 A CA -0.741 51.274 52.037 -0.037 0.000 0.575 88 A CB 0.402 19.275 19.000 -0.212 0.000 1.461 88 A HN 0.540 nan 8.150 nan 0.000 0.589 89 V N 0.889 120.689 119.914 -0.190 0.000 2.398 89 V HA 0.561 4.681 4.120 -0.001 0.000 0.286 89 V C -1.209 174.644 176.094 -0.402 0.000 1.026 89 V CA -0.203 61.980 62.300 -0.196 0.000 0.868 89 V CB 0.814 32.550 31.823 -0.144 0.000 0.982 89 V HN 0.656 nan 8.190 nan 0.000 0.443 90 Y N 4.053 124.266 120.300 -0.144 0.000 2.387 90 Y HA 0.680 5.230 4.550 -0.001 0.000 0.336 90 Y C -0.390 175.432 175.900 -0.131 0.000 1.067 90 Y CA -0.610 57.492 58.100 0.004 0.000 1.114 90 Y CB 1.511 40.058 38.460 0.146 0.000 1.208 90 Y HN 0.531 nan 8.280 nan 0.000 0.458 91 Y N 0.981 121.502 120.300 0.368 0.000 2.536 91 Y HA 0.606 5.156 4.550 -0.001 0.000 0.347 91 Y C -0.147 175.703 175.900 -0.084 0.000 1.000 91 Y CA -1.391 56.832 58.100 0.206 0.000 1.051 91 Y CB 1.587 40.234 38.460 0.313 0.000 1.259 91 Y HN 0.729 nan 8.280 nan 0.000 0.468 92 c N 0.512 118.972 118.600 -0.234 0.000 2.529 92 c HA 1.039 5.608 4.570 -0.001 0.000 0.329 92 c C -0.271 173.478 174.090 -0.569 0.000 1.194 92 c CA -0.832 54.999 56.329 -0.830 0.000 1.779 92 c CB 0.535 42.308 42.510 -1.229 0.000 2.322 92 c HN 1.057 nan 8.230 nan 0.000 0.500 93 A N 2.212 124.634 122.820 -0.664 0.000 2.574 93 A HA 0.804 5.124 4.320 -0.001 0.000 0.297 93 A C -0.795 176.580 177.584 -0.348 0.000 1.062 93 A CA -0.606 51.018 52.037 -0.689 0.000 0.686 93 A CB 1.132 19.200 19.000 -1.554 0.000 1.285 93 A HN 1.066 nan 8.150 nan 0.000 0.403 94 R N 2.021 122.406 120.500 -0.191 0.000 2.308 94 R HA 0.274 4.614 4.340 -0.001 0.000 0.305 94 R C -1.016 175.331 176.300 0.078 0.000 1.053 94 R CA -0.326 55.751 56.100 -0.039 0.000 0.957 94 R CB 0.644 30.857 30.300 -0.146 0.000 1.022 94 R HN 0.773 nan 8.270 nan 0.000 0.461 95 W N 6.355 127.696 121.300 0.068 0.000 2.433 95 W HA 0.391 5.051 4.660 -0.000 0.000 0.315 95 W C -1.690 174.988 176.519 0.265 0.000 1.087 95 W CA -0.600 56.831 57.345 0.143 0.000 1.205 95 W CB 1.445 30.983 29.460 0.130 0.000 1.288 95 W HN 0.230 nan 8.180 nan 0.000 0.504 96 V N 8.298 128.213 119.914 0.002 0.000 2.378 96 V HA 0.098 4.218 4.120 -0.001 0.000 0.288 96 V C 1.237 177.437 176.094 0.177 0.000 1.016 96 V CA -0.443 62.009 62.300 0.254 0.000 0.840 96 V CB 1.381 33.311 31.823 0.179 0.000 0.994 96 V HN 0.655 nan 8.190 nan 0.000 0.431 97 L N 2.070 123.511 121.223 0.362 0.000 1.990 97 L HA -0.158 4.182 4.340 -0.001 0.000 0.213 97 L C 1.947 178.935 176.870 0.197 0.000 1.072 97 L CA 1.703 56.749 54.840 0.344 0.000 0.755 97 L CB -0.213 42.005 42.059 0.266 0.000 0.889 97 L HN 0.687 nan 8.230 nan 0.000 0.432 98 D N -1.752 118.738 120.400 0.149 0.000 2.310 98 D HA -0.148 4.492 4.640 -0.001 0.000 0.212 98 D C 1.265 177.631 176.300 0.111 0.000 0.965 98 D CA 0.884 54.949 54.000 0.110 0.000 0.879 98 D CB 0.169 41.026 40.800 0.095 0.000 0.921 98 D HN 0.329 nan 8.370 nan 0.000 0.510 99 Y N 0.886 121.153 120.300 -0.054 0.000 3.098 99 Y HA 0.212 4.762 4.550 -0.001 0.000 0.204 99 Y C 0.423 176.202 175.900 -0.203 0.000 0.896 99 Y CA -0.235 57.788 58.100 -0.129 0.000 1.051 99 Y CB -0.278 38.080 38.460 -0.170 0.000 1.077 99 Y HN -0.325 nan 8.280 nan 0.000 0.463 100 M N 2.587 121.990 119.600 -0.329 0.000 2.227 100 M HA 0.113 4.593 4.480 -0.001 0.000 0.349 100 M C -0.064 176.324 176.300 0.146 0.000 1.443 100 M CA 0.260 55.556 55.300 -0.007 0.000 1.110 100 M CB 0.587 33.261 32.600 0.124 0.000 1.773 100 M HN 0.586 nan 8.290 nan 0.000 0.463 101 D N 2.299 122.687 120.400 -0.019 0.000 2.584 101 D HA -0.020 4.620 4.640 -0.001 0.000 0.254 101 D C -0.219 175.965 176.300 -0.193 0.000 1.085 101 D CA 0.904 54.770 54.000 -0.222 0.000 0.971 101 D CB -0.296 40.170 40.800 -0.556 0.000 1.103 101 D HN 0.452 nan 8.370 nan 0.000 0.453 102 Y N -0.683 119.606 120.300 -0.017 0.000 2.308 102 Y HA 0.418 4.968 4.550 -0.001 0.000 0.329 102 Y C -0.293 175.681 175.900 0.123 0.000 1.111 102 Y CA -0.810 57.323 58.100 0.056 0.000 1.179 102 Y CB 0.854 39.267 38.460 -0.078 0.000 1.201 102 Y HN -0.019 nan 8.280 nan 0.000 0.483 103 W N 0.892 122.231 121.300 0.065 0.000 2.689 103 W HA 0.645 5.305 4.660 -0.000 0.000 0.340 103 W C 0.337 176.911 176.519 0.091 0.000 1.060 103 W CA -1.317 56.057 57.345 0.048 0.000 1.218 103 W CB 1.404 30.857 29.460 -0.011 0.000 1.410 103 W HN 0.679 nan 8.180 nan 0.000 0.528 104 G N 1.333 110.301 108.800 0.279 0.000 2.651 104 G HA2 0.192 4.152 3.960 -0.001 0.000 0.260 104 G HA3 0.192 4.152 3.960 -0.001 0.000 0.260 104 G C 0.669 175.773 174.900 0.339 0.000 1.216 104 G CA -0.352 44.880 45.100 0.220 0.000 0.913 104 G HN 0.525 nan 8.290 nan 0.000 0.535 105 Q N -0.142 119.799 119.800 0.235 0.000 2.435 105 Q HA 0.215 4.555 4.340 -0.001 0.000 0.207 105 Q C 0.825 176.974 176.000 0.248 0.000 0.956 105 Q CA 1.016 56.962 55.803 0.239 0.000 0.917 105 Q CB -0.329 28.493 28.738 0.140 0.000 0.997 105 Q HN 1.830 nan 8.270 nan 0.000 0.497 106 G N 0.209 109.090 108.800 0.135 0.000 2.712 106 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.686 106 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.686 106 G C -0.943 173.880 174.900 -0.128 0.000 1.181 106 G CA -0.254 44.660 45.100 -0.310 0.000 0.762 106 G HN 0.190 nan 8.290 nan 0.000 0.641 107 T N 1.871 116.359 114.554 -0.109 0.000 2.815 107 T HA 0.608 4.957 4.350 -0.001 0.000 0.289 107 T C 0.325 175.069 174.700 0.072 0.000 1.000 107 T CA -0.199 61.925 62.100 0.039 0.000 0.958 107 T CB 1.445 70.389 68.868 0.126 0.000 0.944 107 T HN 0.805 nan 8.240 nan 0.000 0.442 108 S N 3.278 119.014 115.700 0.061 0.000 2.422 108 S HA 0.366 4.836 4.470 -0.001 0.000 0.283 108 S C -0.225 174.452 174.600 0.128 0.000 1.163 108 S CA -0.644 57.606 58.200 0.084 0.000 1.054 108 S CB 0.013 63.249 63.200 0.059 0.000 0.967 108 S HN 0.528 nan 8.310 nan 0.000 0.499 109 L N 4.818 126.159 121.223 0.196 0.000 2.287 109 L HA 0.550 4.890 4.340 -0.001 0.000 0.287 109 L C -0.392 176.581 176.870 0.172 0.000 1.022 109 L CA 0.232 55.188 54.840 0.193 0.000 0.814 109 L CB 1.373 43.596 42.059 0.274 0.000 1.217 109 L HN 0.468 nan 8.230 nan 0.000 0.420 110 T N 4.933 119.571 114.554 0.139 0.000 2.809 110 T HA 0.466 4.815 4.350 -0.001 0.000 0.296 110 T C -0.624 174.159 174.700 0.138 0.000 1.015 110 T CA -0.350 61.839 62.100 0.147 0.000 0.954 110 T CB 1.134 70.095 68.868 0.155 0.000 0.950 110 T HN 0.326 nan 8.240 nan 0.000 0.450 111 V N 3.562 123.555 119.914 0.132 0.000 2.318 111 V HA 0.672 4.792 4.120 -0.001 0.000 0.271 111 V C 0.231 176.388 176.094 0.105 0.000 1.030 111 V CA -0.289 62.075 62.300 0.107 0.000 0.844 111 V CB 0.859 32.737 31.823 0.091 0.000 1.015 111 V HN 0.885 nan 8.190 nan 0.000 0.460 112 S N 2.867 118.635 115.700 0.113 0.000 2.607 112 S HA 0.584 5.053 4.470 -0.001 0.000 0.273 112 S C 0.504 175.145 174.600 0.069 0.000 1.148 112 S CA 0.158 58.415 58.200 0.095 0.000 0.833 112 S CB 2.322 65.624 63.200 0.169 0.000 1.130 112 S HN 0.832 nan 8.310 nan 0.000 0.470 113 S N 1.102 116.810 115.700 0.013 0.000 2.701 113 S HA 0.537 5.007 4.470 -0.001 0.000 0.242 113 S C 0.567 175.146 174.600 -0.036 0.000 1.025 113 S CA 0.147 58.350 58.200 0.005 0.000 1.016 113 S CB 0.144 63.339 63.200 -0.007 0.000 0.977 113 S HN 1.047 nan 8.310 nan 0.000 0.546 114 A N 2.424 125.167 122.820 -0.127 0.000 2.445 114 A HA 0.621 4.941 4.320 -0.001 0.000 0.242 114 A C 0.649 178.185 177.584 -0.080 0.000 1.075 114 A CA -0.050 51.801 52.037 -0.309 0.000 0.777 114 A CB 0.137 18.558 19.000 -0.965 0.000 1.013 114 A HN 0.787 nan 8.150 nan 0.000 0.493 115 S N 0.824 116.507 115.700 -0.029 0.000 2.651 115 S HA 0.589 5.059 4.470 -0.001 0.000 0.291 115 S C 0.070 174.857 174.600 0.311 0.000 1.141 115 S CA -0.503 57.783 58.200 0.144 0.000 1.027 115 S CB 0.917 64.167 63.200 0.082 0.000 1.043 115 S HN 0.707 nan 8.310 nan 0.000 0.530 116 T N 3.003 117.749 114.554 0.320 0.000 2.871 116 T HA 0.328 4.677 4.350 -0.001 0.000 0.296 116 T C -0.257 174.623 174.700 0.301 0.000 0.998 116 T CA 0.285 62.596 62.100 0.352 0.000 1.162 116 T CB -0.105 68.888 68.868 0.208 0.000 0.947 116 T HN 0.722 nan 8.240 nan 0.000 0.536 117 T N 6.522 121.300 114.554 0.372 0.000 2.928 117 T HA 0.451 4.801 4.350 -0.001 0.000 0.296 117 T C -2.562 172.286 174.700 0.245 0.000 1.000 117 T CA -1.245 61.007 62.100 0.255 0.000 0.989 117 T CB 2.021 71.009 68.868 0.200 0.000 1.005 117 T HN 0.332 nan 8.240 nan 0.000 0.442 118 P HA 0.339 nan 4.420 nan 0.000 0.274 118 P C -2.745 174.565 177.300 0.017 0.000 1.237 118 P CA -1.550 61.620 63.100 0.117 0.000 0.793 118 P CB 0.231 32.001 31.700 0.118 0.000 0.977 119 P HA 0.217 nan 4.420 nan 0.000 0.280 119 P C -0.651 176.599 177.300 -0.083 0.000 1.272 119 P CA -0.455 62.620 63.100 -0.041 0.000 0.819 119 P CB 0.890 32.498 31.700 -0.154 0.000 1.122 120 S N -0.201 115.432 115.700 -0.111 0.000 2.454 120 S HA 0.424 4.894 4.470 -0.001 0.000 0.306 120 S C -0.256 174.044 174.600 -0.500 0.000 1.100 120 S CA -0.578 57.435 58.200 -0.311 0.000 1.087 120 S CB 0.834 63.877 63.200 -0.261 0.000 1.019 120 S HN 0.181 nan 8.310 nan 0.000 0.480 121 V N 4.453 124.014 119.914 -0.587 0.000 2.417 121 V HA 0.497 4.616 4.120 -0.001 0.000 0.291 121 V C -1.404 174.360 176.094 -0.550 0.000 1.024 121 V CA -0.597 61.438 62.300 -0.442 0.000 0.861 121 V CB 0.596 32.273 31.823 -0.244 0.000 0.985 121 V HN 0.802 nan 8.190 nan 0.000 0.436 122 Y N 5.585 125.895 120.300 0.017 0.000 2.425 122 Y HA 0.562 5.112 4.550 -0.001 0.000 0.344 122 Y C -2.270 173.654 175.900 0.040 0.000 0.969 122 Y CA -3.038 55.079 58.100 0.028 0.000 1.052 122 Y CB 2.180 40.660 38.460 0.034 0.000 1.215 122 Y HN 0.421 nan 8.280 nan 0.000 0.451 123 P HA 0.235 nan 4.420 nan 0.000 0.275 123 P C -0.987 176.406 177.300 0.154 0.000 1.228 123 P CA -0.084 63.114 63.100 0.162 0.000 0.786 123 P CB 1.504 33.294 31.700 0.151 0.000 0.927 124 L N 1.981 123.288 121.223 0.139 0.000 2.345 124 L HA 0.617 4.957 4.340 -0.001 0.000 0.274 124 L C 0.300 177.191 176.870 0.035 0.000 0.999 124 L CA -0.687 54.208 54.840 0.091 0.000 0.849 124 L CB 1.548 43.663 42.059 0.093 0.000 1.220 124 L HN 0.401 nan 8.230 nan 0.000 0.422 125 A N 4.347 127.191 122.820 0.039 0.000 2.330 125 A HA 0.956 5.276 4.320 -0.001 0.000 0.329 125 A C -2.430 175.164 177.584 0.017 0.000 1.135 125 A CA -1.383 50.658 52.037 0.007 0.000 0.817 125 A CB 0.686 19.772 19.000 0.144 0.000 1.269 125 A HN 0.476 nan 8.150 nan 0.000 0.469 126 P HA 0.304 nan 4.420 nan 0.000 0.271 126 P C 0.347 177.690 177.300 0.073 0.000 1.238 126 P CA 0.043 63.165 63.100 0.036 0.000 0.794 126 P CB 0.390 32.127 31.700 0.060 0.000 0.959 127 G N 0.558 109.391 108.800 0.054 0.000 2.428 127 G HA2 0.445 4.405 3.960 -0.001 0.000 0.293 127 G HA3 0.445 4.405 3.960 -0.001 0.000 0.293 127 G C 0.407 175.346 174.900 0.064 0.000 1.059 127 G CA -0.126 45.004 45.100 0.051 0.000 1.194 127 G HN 0.612 nan 8.290 nan 0.000 0.435 136 A N 0.562 123.394 122.820 0.020 0.000 2.016 136 A HA 0.287 4.606 4.320 -0.001 0.000 0.217 136 A C 0.651 178.248 177.584 0.022 0.000 1.162 136 A CA 1.104 53.153 52.037 0.020 0.000 0.662 136 A CB -0.213 18.795 19.000 0.014 0.000 0.812 136 A HN 0.542 nan 8.150 nan 0.000 0.450 137 M N -1.278 118.332 119.600 0.017 0.000 2.705 137 M HA 0.590 5.070 4.480 -0.001 0.000 0.311 137 M C -0.897 175.409 176.300 0.011 0.000 1.214 137 M CA -0.761 54.544 55.300 0.008 0.000 0.920 137 M CB 1.404 34.001 32.600 -0.006 0.000 1.687 137 M HN -0.027 nan 8.290 nan 0.000 0.481 138 V N 0.731 120.639 119.914 -0.010 0.000 2.733 138 V HA 0.590 4.710 4.120 -0.001 0.000 0.306 138 V C -1.086 174.935 176.094 -0.122 0.000 1.084 138 V CA -0.186 62.095 62.300 -0.030 0.000 0.905 138 V CB 2.418 34.264 31.823 0.038 0.000 1.010 138 V HN 0.943 nan 8.190 nan 0.000 0.424 139 T N 8.081 122.553 114.554 -0.136 0.000 2.771 139 T HA 0.672 5.021 4.350 -0.001 0.000 0.281 139 T C -0.420 174.123 174.700 -0.262 0.000 0.982 139 T CA -0.190 61.804 62.100 -0.178 0.000 0.978 139 T CB 0.894 69.712 68.868 -0.083 0.000 0.930 139 T HN 0.543 nan 8.240 nan 0.000 0.447 140 L N 1.886 122.886 121.223 -0.371 0.000 2.303 140 L HA 0.965 5.305 4.340 -0.001 0.000 0.266 140 L C 0.651 177.379 176.870 -0.238 0.000 1.011 140 L CA -0.965 53.641 54.840 -0.389 0.000 0.818 140 L CB 2.026 43.732 42.059 -0.588 0.000 1.326 140 L HN 0.794 nan 8.230 nan 0.000 0.435 141 G N -0.608 108.204 108.800 0.020 0.000 2.645 141 G HA2 0.601 4.561 3.960 -0.001 0.000 0.292 141 G HA3 0.601 4.561 3.960 -0.001 0.000 0.292 141 G C -2.193 172.961 174.900 0.423 0.000 1.415 141 G CA -0.340 44.927 45.100 0.278 0.000 0.785 141 G HN 0.598 nan 8.290 nan 0.000 0.483 142 c N -0.372 118.465 118.600 0.395 0.000 2.686 142 c HA 0.666 5.235 4.570 -0.001 0.000 0.318 142 c C -0.681 173.507 174.090 0.164 0.000 1.160 142 c CA -0.611 55.840 56.329 0.204 0.000 1.396 142 c CB 0.909 43.428 42.510 0.017 0.000 1.924 142 c HN 0.796 nan 8.230 nan 0.000 0.471 143 L N 4.613 125.923 121.223 0.145 0.000 2.282 143 L HA 0.757 5.097 4.340 -0.001 0.000 0.288 143 L C -0.656 176.275 176.870 0.102 0.000 1.033 143 L CA 0.166 55.099 54.840 0.154 0.000 0.807 143 L CB 1.288 43.475 42.059 0.214 0.000 1.209 143 L HN 0.496 nan 8.230 nan 0.000 0.423 144 V N 5.898 125.874 119.914 0.102 0.000 2.304 144 V HA 0.452 4.571 4.120 -0.001 0.000 0.278 144 V C -0.033 176.178 176.094 0.196 0.000 1.018 144 V CA -0.685 61.645 62.300 0.049 0.000 0.814 144 V CB 0.807 32.606 31.823 -0.041 0.000 1.021 144 V HN 0.766 nan 8.190 nan 0.000 0.440 145 K N 2.947 123.448 120.400 0.167 0.000 2.203 145 K HA 0.649 4.969 4.320 -0.001 0.000 0.251 145 K C 0.734 177.454 176.600 0.201 0.000 0.944 145 K CA 0.117 56.534 56.287 0.216 0.000 0.829 145 K CB 1.740 34.372 32.500 0.220 0.000 1.125 145 K HN 0.907 nan 8.250 nan 0.000 0.430 146 G N 3.266 112.162 108.800 0.159 0.000 2.333 146 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.296 146 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.296 146 G C -0.793 174.193 174.900 0.144 0.000 1.059 146 G CA 0.973 46.134 45.100 0.101 0.000 1.050 146 G HN 0.634 nan 8.290 nan 0.000 0.508 147 Y N -2.084 118.245 120.300 0.048 0.000 2.587 147 Y HA 0.895 5.445 4.550 -0.001 0.000 0.337 147 Y C -0.490 175.562 175.900 0.253 0.000 1.065 147 Y CA -3.316 54.766 58.100 -0.031 0.000 1.126 147 Y CB 1.545 39.767 38.460 -0.397 0.000 1.279 147 Y HN 0.537 nan 8.280 nan 0.000 0.489 148 F N 2.925 123.008 119.950 0.223 0.000 2.652 148 F HA 0.585 5.112 4.527 -0.000 0.000 0.320 148 F C -3.143 172.903 175.800 0.410 0.000 1.115 148 F CA -1.827 56.357 58.000 0.308 0.000 1.053 148 F CB 2.189 41.303 39.000 0.190 0.000 1.297 148 F HN 0.475 nan 8.300 nan 0.000 0.471 149 P HA 0.303 nan 4.420 nan 0.000 0.314 149 P C -1.073 176.148 177.300 -0.130 0.000 1.306 149 P CA -0.319 62.265 63.100 -0.860 0.000 0.782 149 P CB 1.420 32.459 31.700 -1.102 0.000 1.337 150 E N 0.188 120.171 120.200 -0.362 0.000 2.408 150 E HA 0.200 4.550 4.350 -0.001 0.000 0.259 150 E C -1.690 174.870 176.600 -0.067 0.000 1.110 150 E CA -1.026 55.277 56.400 -0.162 0.000 0.929 150 E CB -0.217 29.233 29.700 -0.416 0.000 0.971 150 E HN 0.470 nan 8.360 nan 0.000 0.438 151 P HA 0.374 nan 4.420 nan 0.000 0.321 151 P C -1.220 176.109 177.300 0.048 0.000 1.277 151 P CA -0.527 62.602 63.100 0.048 0.000 0.839 151 P CB 1.268 32.961 31.700 -0.012 0.000 1.352 152 V N -4.136 115.735 119.914 -0.071 0.000 3.078 152 V HA 0.860 4.979 4.120 -0.001 0.000 0.311 152 V C -0.476 175.552 176.094 -0.109 0.000 1.138 152 V CA -0.729 61.468 62.300 -0.171 0.000 1.007 152 V CB 1.137 32.657 31.823 -0.504 0.000 1.045 152 V HN 0.851 nan 8.190 nan 0.000 0.432 153 T N -0.467 114.024 114.554 -0.105 0.000 2.887 153 T HA 0.870 5.220 4.350 -0.001 0.000 0.288 153 T C -0.860 173.775 174.700 -0.107 0.000 1.021 153 T CA -0.773 61.279 62.100 -0.079 0.000 1.000 153 T CB 1.724 70.553 68.868 -0.066 0.000 1.034 153 T HN 1.127 nan 8.240 nan 0.000 0.467 154 V N 2.522 122.380 119.914 -0.092 0.000 2.623 154 V HA 0.735 4.855 4.120 -0.001 0.000 0.304 154 V C 0.028 176.032 176.094 -0.151 0.000 1.054 154 V CA -0.708 61.494 62.300 -0.163 0.000 0.882 154 V CB 1.429 33.173 31.823 -0.131 0.000 1.002 154 V HN 1.161 nan 8.190 nan 0.000 0.424 158 N N 2.531 121.342 118.700 0.185 0.000 2.714 158 N HA -0.249 4.491 4.740 -0.001 0.000 0.252 158 N C 0.014 175.565 175.510 0.068 0.000 1.014 158 N CA 1.711 54.834 53.050 0.121 0.000 0.735 158 N CB -0.934 37.639 38.487 0.143 0.000 0.924 158 N HN 0.663 nan 8.380 nan 0.000 0.540 165 S N -0.320 115.416 115.700 0.060 0.000 2.469 165 S HA 0.139 4.609 4.470 -0.001 0.000 0.238 165 S C 0.665 175.301 174.600 0.060 0.000 0.998 165 S CA 0.584 58.816 58.200 0.054 0.000 0.957 165 S CB -0.123 63.109 63.200 0.054 0.000 0.764 165 S HN 0.157 nan 8.310 nan 0.000 0.514 166 L N 1.878 123.158 121.223 0.094 0.000 2.318 166 L HA 0.472 4.811 4.340 -0.001 0.000 0.277 166 L C 0.716 177.630 176.870 0.073 0.000 1.008 166 L CA 0.027 54.913 54.840 0.076 0.000 0.846 166 L CB 1.473 43.602 42.059 0.117 0.000 1.220 166 L HN 0.200 nan 8.230 nan 0.000 0.423 167 S N 0.016 115.726 115.700 0.016 0.000 2.665 167 S HA 0.154 4.624 4.470 -0.001 0.000 0.240 167 S C 0.880 175.447 174.600 -0.056 0.000 1.081 167 S CA 0.154 58.355 58.200 0.002 0.000 0.887 167 S CB 0.073 63.276 63.200 0.005 0.000 0.805 167 S HN 0.490 nan 8.310 nan 0.000 0.486 168 T N 1.245 115.757 114.554 -0.070 0.000 2.907 168 T HA 0.477 4.827 4.350 -0.001 0.000 0.298 168 T C 1.215 175.818 174.700 -0.162 0.000 1.017 168 T CA 0.991 63.029 62.100 -0.103 0.000 1.118 168 T CB 0.240 69.064 68.868 -0.073 0.000 0.948 168 T HN 1.349 nan 8.240 nan 0.000 0.531 169 G N 3.146 111.810 108.800 -0.226 0.000 2.159 169 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.256 169 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.256 169 G C 0.389 175.025 174.900 -0.440 0.000 0.977 169 G CA 0.437 45.356 45.100 -0.301 0.000 0.652 169 G HN 0.948 nan 8.290 nan 0.000 0.531 173 T N 4.328 118.789 114.554 -0.156 0.000 2.770 173 T HA 0.325 4.675 4.350 -0.001 0.000 0.297 173 T C -0.073 174.554 174.700 -0.121 0.000 0.997 173 T CA -0.520 61.579 62.100 -0.002 0.000 0.949 173 T CB 0.097 69.009 68.868 0.074 0.000 0.941 173 T HN 0.174 nan 8.240 nan 0.000 0.457 174 F N 3.424 123.445 119.950 0.120 0.000 2.380 174 F HA 0.416 4.943 4.527 -0.000 0.000 0.325 174 F C -1.621 174.235 175.800 0.093 0.000 1.136 174 F CA -2.400 55.656 58.000 0.092 0.000 1.171 174 F CB -0.079 38.969 39.000 0.080 0.000 1.230 174 F HN 0.330 nan 8.300 nan 0.000 0.554 175 P HA 0.211 nan 4.420 nan 0.000 0.272 175 P C -0.964 176.465 177.300 0.214 0.000 1.223 175 P CA -0.344 62.867 63.100 0.185 0.000 0.784 175 P CB 0.538 32.327 31.700 0.149 0.000 0.923 176 A N 1.836 124.778 122.820 0.203 0.000 2.287 176 A HA 0.564 4.884 4.320 -0.001 0.000 0.273 176 A C -0.351 177.376 177.584 0.240 0.000 1.091 176 A CA -0.300 51.885 52.037 0.248 0.000 0.817 176 A CB 0.499 19.666 19.000 0.278 0.000 1.069 176 A HN 0.449 nan 8.150 nan 0.000 0.492 177 V N 1.305 121.352 119.914 0.222 0.000 3.078 177 V HA 0.526 4.646 4.120 -0.001 0.000 0.311 177 V C -0.876 175.244 176.094 0.044 0.000 1.138 177 V CA -0.834 61.551 62.300 0.141 0.000 1.007 177 V CB 1.988 33.860 31.823 0.081 0.000 1.045 177 V HN 0.815 nan 8.190 nan 0.000 0.432 178 L N 4.476 125.658 121.223 -0.068 0.000 2.326 178 L HA 0.753 5.093 4.340 -0.001 0.000 0.278 178 L C 0.196 176.987 176.870 -0.132 0.000 1.092 178 L CA -0.085 54.613 54.840 -0.238 0.000 0.810 178 L CB 1.537 43.433 42.059 -0.271 0.000 1.153 178 L HN 0.825 nan 8.230 nan 0.000 0.439 179 A N 4.002 126.735 122.820 -0.144 0.000 2.605 179 A HA 0.742 5.062 4.320 -0.001 0.000 0.293 179 A C 0.106 177.635 177.584 -0.090 0.000 1.216 179 A CA 0.168 52.156 52.037 -0.082 0.000 0.742 179 A CB 0.870 19.845 19.000 -0.043 0.000 1.170 179 A HN 1.178 nan 8.150 nan 0.000 0.443 184 L N 0.576 121.651 121.223 -0.247 0.000 2.323 184 L HA 0.486 4.825 4.340 -0.001 0.000 0.265 184 L C -0.714 175.938 176.870 -0.363 0.000 1.012 184 L CA -1.023 53.685 54.840 -0.218 0.000 0.820 184 L CB 1.570 43.577 42.059 -0.086 0.000 1.334 184 L HN -0.215 nan 8.230 nan 0.000 0.427 185 Y N -0.133 119.984 120.300 -0.305 0.000 2.299 185 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 185 Y C 0.326 175.969 175.900 -0.428 0.000 1.164 185 Y CA -0.118 57.677 58.100 -0.508 0.000 1.234 185 Y CB 1.584 39.444 38.460 -0.999 0.000 1.219 185 Y HN 0.347 nan 8.280 nan 0.000 0.497 186 T N 5.034 119.607 114.554 0.032 0.000 2.879 186 T HA 0.580 4.929 4.350 -0.001 0.000 0.290 186 T C -1.322 173.534 174.700 0.261 0.000 0.993 186 T CA -0.659 61.545 62.100 0.174 0.000 0.975 186 T CB 0.816 69.746 68.868 0.103 0.000 0.981 186 T HN 0.557 nan 8.240 nan 0.000 0.439 187 L N 2.715 124.145 121.223 0.345 0.000 2.376 187 L HA 0.925 5.265 4.340 -0.001 0.000 0.258 187 L C -0.943 176.061 176.870 0.223 0.000 1.013 187 L CA -0.491 54.524 54.840 0.293 0.000 0.822 187 L CB 2.123 44.387 42.059 0.342 0.000 1.388 187 L HN 0.767 nan 8.230 nan 0.000 0.413 188 S N 1.206 117.050 115.700 0.240 0.000 2.564 188 S HA 0.766 5.236 4.470 -0.001 0.000 0.274 188 S C -1.066 173.789 174.600 0.425 0.000 1.124 188 S CA -0.618 57.726 58.200 0.239 0.000 0.869 188 S CB 1.786 65.053 63.200 0.112 0.000 1.105 188 S HN 0.753 nan 8.310 nan 0.000 0.472 189 S N 0.850 116.800 115.700 0.418 0.000 2.548 189 S HA 0.859 5.329 4.470 -0.001 0.000 0.286 189 S C -0.846 174.097 174.600 0.573 0.000 1.098 189 S CA -0.269 58.245 58.200 0.523 0.000 0.930 189 S CB 1.366 64.841 63.200 0.457 0.000 1.070 189 S HN 1.601 nan 8.310 nan 0.000 0.480 190 S N 1.985 117.950 115.700 0.443 0.000 2.599 190 S HA 0.847 5.316 4.470 -0.001 0.000 0.287 190 S C -1.180 173.250 174.600 -0.282 0.000 1.105 190 S CA -0.756 57.524 58.200 0.133 0.000 0.899 190 S CB 1.494 64.835 63.200 0.235 0.000 1.100 190 S HN 1.141 nan 8.310 nan 0.000 0.482 191 V N 1.393 120.899 119.914 -0.679 0.000 2.686 191 V HA 0.718 4.837 4.120 -0.001 0.000 0.306 191 V C -1.111 174.690 176.094 -0.489 0.000 1.065 191 V CA -0.096 61.730 62.300 -0.790 0.000 0.894 191 V CB 2.115 33.064 31.823 -1.457 0.000 1.004 191 V HN 1.127 nan 8.190 nan 0.000 0.424 192 T N 6.565 120.926 114.554 -0.321 0.000 2.770 192 T HA 0.675 5.025 4.350 -0.001 0.000 0.283 192 T C -0.385 174.210 174.700 -0.176 0.000 0.988 192 T CA -0.219 61.759 62.100 -0.203 0.000 0.957 192 T CB 1.183 69.987 68.868 -0.107 0.000 0.930 192 T HN 1.104 nan 8.240 nan 0.000 0.443 193 V N 0.567 120.396 119.914 -0.142 0.000 3.141 193 V HA 0.755 4.875 4.120 -0.001 0.000 0.312 193 V C 0.087 176.168 176.094 -0.022 0.000 1.157 193 V CA -1.213 61.040 62.300 -0.079 0.000 1.041 193 V CB 1.808 33.592 31.823 -0.066 0.000 1.071 193 V HN 0.727 nan 8.190 nan 0.000 0.441 194 S N 1.320 117.023 115.700 0.004 0.000 2.546 194 S HA 0.340 4.810 4.470 -0.001 0.000 0.290 194 S C 1.492 176.130 174.600 0.062 0.000 1.290 194 S CA 0.199 58.414 58.200 0.026 0.000 1.069 194 S CB 1.094 64.309 63.200 0.025 0.000 0.846 194 S HN 1.556 nan 8.310 nan 0.000 0.495 195 A N 3.052 125.910 122.820 0.064 0.000 2.131 195 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 195 A C 2.203 179.848 177.584 0.103 0.000 1.158 195 A CA 1.655 53.752 52.037 0.101 0.000 0.665 195 A CB -0.741 18.305 19.000 0.076 0.000 0.795 195 A HN 0.886 nan 8.150 nan 0.000 0.460 196 S N -0.220 115.523 115.700 0.071 0.000 2.496 196 S HA 0.064 4.533 4.470 -0.001 0.000 0.224 196 S C 1.197 175.834 174.600 0.062 0.000 0.996 196 S CA 0.465 58.696 58.200 0.052 0.000 0.927 196 S CB -0.639 62.581 63.200 0.033 0.000 0.774 196 S HN 0.767 nan 8.310 nan 0.000 0.524 200 P HA 0.106 nan 4.420 nan 0.000 0.237 200 P C 1.120 178.180 177.300 -0.401 0.000 1.178 200 P CA 1.028 63.456 63.100 -1.119 0.000 0.766 200 P CB 0.094 31.165 31.700 -1.047 0.000 0.876 204 S N 0.161 115.945 115.700 0.140 0.000 2.578 204 S HA 0.802 5.272 4.470 -0.001 0.000 0.283 204 S C -0.075 174.678 174.600 0.256 0.000 1.195 204 S CA -0.472 57.847 58.200 0.199 0.000 1.050 204 S CB 1.229 64.508 63.200 0.133 0.000 1.012 204 S HN 0.326 nan 8.310 nan 0.000 0.511 208 c N 2.232 120.592 118.600 -0.400 0.000 2.358 208 c HA 0.861 5.431 4.570 -0.001 0.000 0.342 208 c C -0.099 173.695 174.090 -0.492 0.000 1.234 208 c CA -0.842 54.918 56.329 -0.948 0.000 1.969 208 c CB -0.507 41.140 42.510 -1.438 0.000 2.346 208 c HN 0.901 nan 8.230 nan 0.000 0.525 209 N N 1.788 120.215 118.700 -0.456 0.000 2.479 209 N HA 0.569 5.309 4.740 -0.001 0.000 0.261 209 N C -1.022 174.334 175.510 -0.257 0.000 0.979 209 N CA -0.453 52.438 53.050 -0.265 0.000 0.930 209 N CB 1.798 40.176 38.487 -0.181 0.000 1.172 209 N HN 0.646 nan 8.380 nan 0.000 0.499 210 V N 1.084 120.870 119.914 -0.214 0.000 2.483 210 V HA 0.865 4.984 4.120 -0.001 0.000 0.295 210 V C -0.062 175.950 176.094 -0.137 0.000 1.035 210 V CA -0.710 61.477 62.300 -0.189 0.000 0.896 210 V CB 1.266 32.972 31.823 -0.196 0.000 0.986 210 V HN 0.772 nan 8.190 nan 0.000 0.447 211 A N 2.814 125.562 122.820 -0.121 0.000 2.393 211 A HA 0.696 5.015 4.320 -0.001 0.000 0.306 211 A C -0.827 176.730 177.584 -0.047 0.000 1.050 211 A CA -0.505 51.485 52.037 -0.078 0.000 0.724 211 A CB 1.219 20.175 19.000 -0.074 0.000 1.248 211 A HN 0.991 nan 8.150 nan 0.000 0.424 212 H N 4.049 123.035 119.070 -0.140 0.000 2.716 212 H HA 0.277 4.833 4.556 -0.001 0.000 0.260 212 H C -2.291 172.989 175.328 -0.079 0.000 1.280 212 H CA -1.871 54.093 56.048 -0.141 0.000 1.506 212 H CB 1.417 31.094 29.762 -0.141 0.000 1.514 212 H HN 0.368 nan 8.280 nan 0.000 0.502 213 P HA -0.254 nan 4.420 nan 0.000 0.217 213 P C 1.503 178.622 177.300 -0.301 0.000 1.162 213 P CA 2.454 65.425 63.100 -0.215 0.000 0.901 213 P CB 0.183 31.788 31.700 -0.158 0.000 0.793 214 A N -0.258 122.261 122.820 -0.501 0.000 1.927 214 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 214 A C 2.252 179.670 177.584 -0.277 0.000 1.185 214 A CA 2.816 54.613 52.037 -0.400 0.000 0.639 214 A CB -1.582 17.155 19.000 -0.438 0.000 0.820 214 A HN 0.397 nan 8.150 nan 0.000 0.451 215 S N -2.512 112.983 115.700 -0.341 0.000 2.556 215 S HA 0.285 4.755 4.470 -0.001 0.000 0.216 215 S C 0.718 175.307 174.600 -0.019 0.000 0.970 215 S CA 0.953 59.142 58.200 -0.018 0.000 0.912 215 S CB -0.164 63.183 63.200 0.245 0.000 0.790 215 S HN 1.263 nan 8.310 nan 0.000 0.504 216 S N 0.796 116.445 115.700 -0.085 0.000 3.682 216 S HA -0.140 4.329 4.470 -0.001 0.000 0.354 216 S C -0.040 174.551 174.600 -0.014 0.000 1.034 216 S CA 0.876 59.046 58.200 -0.051 0.000 1.084 216 S CB -2.006 61.172 63.200 -0.037 0.000 0.903 216 S HN 0.788 nan 8.310 nan 0.000 0.470 217 T N 2.701 117.262 114.554 0.011 0.000 2.859 217 T HA 0.605 4.954 4.350 -0.001 0.000 0.281 217 T C -0.427 174.268 174.700 -0.009 0.000 1.005 217 T CA -0.601 61.510 62.100 0.019 0.000 1.025 217 T CB 1.481 70.383 68.868 0.057 0.000 0.977 217 T HN 0.312 nan 8.240 nan 0.000 0.458 218 K N 1.824 122.207 120.400 -0.028 0.000 2.501 218 K HA 0.700 5.019 4.320 -0.001 0.000 0.252 218 K C -1.660 174.905 176.600 -0.059 0.000 0.934 218 K CA -0.847 55.410 56.287 -0.050 0.000 0.797 218 K CB 2.685 35.157 32.500 -0.047 0.000 1.270 218 K HN 0.287 nan 8.250 nan 0.000 0.431 219 V N 1.987 121.851 119.914 -0.084 0.000 2.686 219 V HA 0.263 4.383 4.120 -0.001 0.000 0.306 219 V C -1.231 174.800 176.094 -0.106 0.000 1.065 219 V CA -0.977 61.269 62.300 -0.089 0.000 0.894 219 V CB 2.202 33.960 31.823 -0.108 0.000 1.004 219 V HN 0.699 nan 8.190 nan 0.000 0.424 220 D N 3.429 123.779 120.400 -0.083 0.000 2.344 220 D HA 0.556 5.195 4.640 -0.001 0.000 0.239 220 D C -0.477 175.784 176.300 -0.065 0.000 1.064 220 D CA -0.521 53.427 54.000 -0.087 0.000 0.829 220 D CB 2.382 43.146 40.800 -0.059 0.000 1.129 220 D HN 0.287 nan 8.370 nan 0.000 0.506 221 K N 1.489 121.842 120.400 -0.079 0.000 2.413 221 K HA 0.244 4.564 4.320 -0.001 0.000 0.257 221 K C -0.538 176.069 176.600 0.012 0.000 0.946 221 K CA -0.681 55.588 56.287 -0.029 0.000 0.823 221 K CB 1.691 34.168 32.500 -0.038 0.000 1.109 221 K HN 0.105 nan 8.250 nan 0.000 0.427 222 K N 4.401 124.838 120.400 0.061 0.000 2.249 222 K HA 0.281 4.600 4.320 -0.001 0.000 0.280 222 K C -0.367 176.338 176.600 0.174 0.000 1.033 222 K CA -0.565 55.794 56.287 0.121 0.000 0.946 222 K CB 0.567 33.137 32.500 0.116 0.000 1.005 222 K HN 0.470 nan 8.250 nan 0.000 0.469 223 I N 4.027 124.748 120.570 0.252 0.000 2.301 223 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 223 I C 0.492 176.891 176.117 0.471 0.000 1.046 223 I CA -0.134 61.340 61.300 0.291 0.000 1.282 223 I CB -0.029 38.085 38.000 0.190 0.000 1.409 223 I HN 0.676 nan 8.210 nan 0.000 0.484 228 S N 0.000 115.803 115.700 0.172 0.000 2.498 228 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 228 S CA 0.000 58.266 58.200 0.110 0.000 1.107 228 S CB 0.000 63.260 63.200 0.100 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517