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 2vh6_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EXXGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.121 176.117 0.007 0.000 1.063 16 I CA 0.000 61.303 61.300 0.004 0.000 1.566 16 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 17 V N 4.841 124.770 119.914 0.024 0.000 2.370 17 V HA 0.867 4.984 4.120 -0.004 0.000 0.283 17 V C 0.862 176.979 176.094 0.039 0.000 1.023 17 V CA 0.642 62.967 62.300 0.041 0.000 0.857 17 V CB 0.721 32.576 31.823 0.053 0.000 0.985 17 V HN 1.223 nan 8.190 nan 0.000 0.443 18 G N 3.973 112.798 108.800 0.040 0.000 2.542 18 G HA2 0.333 4.290 3.960 -0.004 0.000 0.235 18 G HA3 0.333 4.290 3.960 -0.004 0.000 0.235 18 G C 0.574 175.484 174.900 0.018 0.000 1.286 18 G CA -0.282 44.837 45.100 0.031 0.000 0.904 18 G HN 2.289 nan 8.290 nan 0.000 0.577 19 G N -1.121 107.687 108.800 0.014 0.000 2.598 19 G HA2 0.366 4.323 3.960 -0.004 0.000 0.269 19 G HA3 0.366 4.323 3.960 -0.004 0.000 0.269 19 G C 0.162 175.060 174.900 -0.003 0.000 1.289 19 G CA 1.811 46.914 45.100 0.005 0.000 0.926 19 G HN 2.549 nan 8.290 nan 0.000 0.567 20 Q N -0.690 119.100 119.800 -0.016 0.000 2.687 20 Q HA 0.621 4.958 4.340 -0.004 0.000 0.305 20 Q C -0.599 175.374 176.000 -0.045 0.000 1.006 20 Q CA -0.817 54.972 55.803 -0.023 0.000 0.763 20 Q CB 0.987 29.715 28.738 -0.017 0.000 1.506 20 Q HN 0.754 nan 8.270 nan 0.000 0.459 21 E N 0.177 120.349 120.200 -0.047 0.000 2.373 21 E HA 0.204 4.552 4.350 -0.004 0.000 0.267 21 E C -0.583 175.966 176.600 -0.085 0.000 1.032 21 E CA -0.219 56.140 56.400 -0.069 0.000 0.889 21 E CB 0.781 30.451 29.700 -0.050 0.000 0.984 21 E HN 0.424 nan 8.360 nan 0.000 0.425 22 c N 5.011 123.536 118.600 -0.125 0.000 2.627 22 c HA 0.123 4.690 4.570 -0.004 0.000 0.404 22 c C 0.659 174.680 174.090 -0.115 0.000 1.340 22 c CA -0.762 55.482 56.329 -0.141 0.000 1.758 22 c CB -0.799 41.589 42.510 -0.205 0.000 2.501 22 c HN 0.495 nan 8.230 nan 0.000 0.588 23 K N 1.739 122.081 120.400 -0.097 0.000 2.117 23 K HA 0.176 4.493 4.320 -0.004 0.000 0.240 23 K C 0.039 176.583 176.600 -0.094 0.000 1.031 23 K CA -0.472 55.769 56.287 -0.077 0.000 0.909 23 K CB 0.339 32.805 32.500 -0.056 0.000 1.097 23 K HN 0.604 nan 8.250 nan 0.000 0.492 24 D N 0.121 120.478 120.400 -0.073 0.000 2.520 24 D HA 0.091 4.728 4.640 -0.004 0.000 0.243 24 D C 0.974 177.213 176.300 -0.102 0.000 1.160 24 D CA 1.790 55.744 54.000 -0.077 0.000 0.877 24 D CB 0.001 40.770 40.800 -0.051 0.000 1.150 24 D HN 0.654 nan 8.370 nan 0.000 0.494 25 G N 3.556 112.274 108.800 -0.138 0.000 2.184 25 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.264 25 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.264 25 G C 0.977 175.715 174.900 -0.271 0.000 0.975 25 G CA 0.558 45.548 45.100 -0.182 0.000 0.642 25 G HN 0.610 nan 8.290 nan 0.000 0.536 26 E N -1.137 118.899 120.200 -0.273 0.000 2.299 26 E HA 0.103 4.450 4.350 -0.004 0.000 0.193 26 E C 0.830 177.098 176.600 -0.553 0.000 0.998 26 E CA 1.005 57.212 56.400 -0.321 0.000 0.851 26 E CB 0.107 29.688 29.700 -0.200 0.000 0.795 26 E HN 0.526 nan 8.360 nan 0.000 0.492 27 c N 1.335 119.547 118.600 -0.647 0.000 3.114 27 c HA 0.221 4.788 4.570 -0.004 0.000 0.215 27 c C -1.656 171.789 174.090 -1.074 0.000 1.759 27 c CA -0.986 54.795 56.329 -0.913 0.000 1.455 27 c CB 0.160 42.388 42.510 -0.470 0.000 2.528 27 c HN 0.275 nan 8.230 nan 0.000 0.511 28 P HA -0.048 nan 4.420 nan 0.000 0.233 28 P C 0.828 177.836 177.300 -0.487 0.000 1.167 28 P CA 0.975 63.659 63.100 -0.693 0.000 0.770 28 P CB -0.043 31.347 31.700 -0.517 0.000 0.837 29 W N -0.415 120.841 121.300 -0.074 0.000 3.180 29 W HA 0.347 5.004 4.660 -0.005 0.000 0.254 29 W C 0.645 177.167 176.519 0.005 0.000 1.318 29 W CA -0.630 56.693 57.345 -0.037 0.000 1.608 29 W CB -1.523 27.914 29.460 -0.039 0.000 1.124 29 W HN -0.111 nan 8.180 nan 0.000 0.694 30 Q N 2.479 122.242 119.800 -0.063 0.000 2.313 30 Q HA 0.456 4.793 4.340 -0.004 0.000 0.266 30 Q C -0.352 175.715 176.000 0.111 0.000 0.989 30 Q CA 0.310 56.151 55.803 0.063 0.000 0.890 30 Q CB 0.984 29.704 28.738 -0.030 0.000 1.200 30 Q HN 0.251 nan 8.270 nan 0.000 0.396 31 A N 3.787 126.690 122.820 0.139 0.000 2.384 31 A HA 0.796 5.113 4.320 -0.004 0.000 0.312 31 A C -1.814 175.836 177.584 0.110 0.000 1.113 31 A CA -0.747 51.361 52.037 0.119 0.000 0.779 31 A CB 1.375 20.438 19.000 0.106 0.000 1.307 31 A HN 0.692 nan 8.150 nan 0.000 0.436 32 L N 1.380 122.639 121.223 0.059 0.000 2.409 32 L HA 0.571 4.909 4.340 -0.004 0.000 0.272 32 L C -1.296 175.519 176.870 -0.090 0.000 0.980 32 L CA -0.264 54.561 54.840 -0.025 0.000 0.826 32 L CB 1.539 43.536 42.059 -0.104 0.000 1.268 32 L HN 0.629 nan 8.230 nan 0.000 0.407 33 L N 6.307 127.375 121.223 -0.258 0.000 2.290 33 L HA 0.478 4.816 4.340 -0.004 0.000 0.284 33 L C -0.149 176.525 176.870 -0.327 0.000 1.078 33 L CA -0.514 54.128 54.840 -0.329 0.000 0.815 33 L CB 0.851 42.419 42.059 -0.817 0.000 1.162 33 L HN 0.636 nan 8.230 nan 0.000 0.435 34 I N 0.261 120.895 120.570 0.107 0.000 2.474 34 I HA 0.473 4.640 4.170 -0.004 0.000 0.294 34 I C -0.158 176.231 176.117 0.453 0.000 1.005 34 I CA -0.950 60.485 61.300 0.225 0.000 1.113 34 I CB 1.678 39.734 38.000 0.094 0.000 1.289 34 I HN 0.544 nan 8.210 nan 0.000 0.436 35 N N 3.389 122.340 118.700 0.418 0.000 2.327 35 N HA 0.100 4.837 4.740 -0.004 0.000 0.257 35 N C 0.345 175.938 175.510 0.137 0.000 1.281 35 N CA -0.346 52.844 53.050 0.234 0.000 0.942 35 N CB 0.252 38.773 38.487 0.055 0.000 1.199 35 N HN 0.722 nan 8.380 nan 0.000 0.532 36 E N -1.078 119.168 120.200 0.076 0.000 2.331 36 E HA -0.141 4.207 4.350 -0.004 0.000 0.199 36 E C 0.265 176.885 176.600 0.033 0.000 1.008 36 E CA 0.863 57.290 56.400 0.045 0.000 0.843 36 E CB 0.002 29.715 29.700 0.022 0.000 0.761 36 E HN 0.525 nan 8.360 nan 0.000 0.507 37 E N 0.329 120.551 120.200 0.036 0.000 2.465 37 E HA -0.019 4.328 4.350 -0.004 0.000 0.191 37 E C 0.306 176.924 176.600 0.030 0.000 1.053 37 E CA -0.068 56.348 56.400 0.027 0.000 0.869 37 E CB 0.170 29.883 29.700 0.021 0.000 0.977 37 E HN 0.135 nan 8.360 nan 0.000 0.483 38 N N 1.359 120.086 118.700 0.045 0.000 2.850 38 N HA -0.182 4.555 4.740 -0.004 0.000 0.249 38 N C -1.055 174.471 175.510 0.026 0.000 1.060 38 N CA 0.702 53.772 53.050 0.033 0.000 0.825 38 N CB -0.941 37.551 38.487 0.009 0.000 1.132 38 N HN 0.293 nan 8.380 nan 0.000 0.564 39 E N -0.430 119.805 120.200 0.060 0.000 2.179 39 E HA 0.584 4.931 4.350 -0.004 0.000 0.275 39 E C 0.638 177.304 176.600 0.110 0.000 0.945 39 E CA -0.364 56.070 56.400 0.056 0.000 0.792 39 E CB 0.995 30.732 29.700 0.062 0.000 1.125 39 E HN 0.320 nan 8.360 nan 0.000 0.397 40 G N 1.539 110.355 108.800 0.026 0.000 2.380 40 G HA2 0.266 4.224 3.960 -0.004 0.000 0.262 40 G HA3 0.266 4.224 3.960 -0.004 0.000 0.262 40 G C -0.044 174.912 174.900 0.094 0.000 1.243 40 G CA -0.241 44.849 45.100 -0.017 0.000 0.865 40 G HN 0.639 nan 8.290 nan 0.000 0.513 41 F N -0.757 119.183 119.950 -0.017 0.000 2.767 41 F HA 0.596 5.121 4.527 -0.004 0.000 0.323 41 F C 0.248 176.039 175.800 -0.015 0.000 1.091 41 F CA -1.307 56.685 58.000 -0.013 0.000 1.192 41 F CB 0.158 39.141 39.000 -0.029 0.000 1.056 41 F HN 0.490 nan 8.300 nan 0.000 0.571 42 c N 0.345 118.592 118.600 -0.588 0.000 3.312 42 c HA 0.751 5.318 4.570 -0.004 0.000 0.332 42 c C 0.546 174.449 174.090 -0.312 0.000 1.340 42 c CA -0.570 55.508 56.329 -0.417 0.000 1.265 42 c CB 1.183 43.355 42.510 -0.562 0.000 1.563 42 c HN 0.685 nan 8.230 nan 0.000 0.471 43 G N -0.146 108.568 108.800 -0.142 0.000 2.705 43 G HA2 0.851 4.808 3.960 -0.004 0.000 0.299 43 G HA3 0.851 4.808 3.960 -0.004 0.000 0.299 43 G C -0.395 174.482 174.900 -0.039 0.000 1.315 43 G CA 0.112 45.192 45.100 -0.032 0.000 1.045 43 G HN 1.436 nan 8.290 nan 0.000 0.517 44 G N -2.090 106.736 108.800 0.042 0.000 2.623 44 G HA2 0.545 4.502 3.960 -0.004 0.000 0.290 44 G HA3 0.545 4.502 3.960 -0.004 0.000 0.290 44 G C -1.347 173.634 174.900 0.136 0.000 1.437 44 G CA -0.387 44.756 45.100 0.073 0.000 0.798 44 G HN 0.664 nan 8.290 nan 0.000 0.488 45 T N 1.105 115.754 114.554 0.160 0.000 2.812 45 T HA 0.469 4.816 4.350 -0.004 0.000 0.282 45 T C 0.296 175.116 174.700 0.200 0.000 0.990 45 T CA -0.237 61.986 62.100 0.206 0.000 0.960 45 T CB 1.275 70.257 68.868 0.191 0.000 0.948 45 T HN 0.420 nan 8.240 nan 0.000 0.438 46 I N 4.009 124.714 120.570 0.224 0.000 2.517 46 I HA 0.083 4.250 4.170 -0.004 0.000 0.285 46 I C 1.048 177.284 176.117 0.197 0.000 1.106 46 I CA 0.068 61.492 61.300 0.207 0.000 1.402 46 I CB 0.616 38.741 38.000 0.208 0.000 1.399 46 I HN 0.604 nan 8.210 nan 0.000 0.535 47 L N 5.216 126.564 121.223 0.208 0.000 2.408 47 L HA 0.146 4.484 4.340 -0.004 0.000 0.215 47 L C 0.785 177.780 176.870 0.208 0.000 1.081 47 L CA 0.278 55.230 54.840 0.187 0.000 0.840 47 L CB -0.061 42.118 42.059 0.199 0.000 1.002 47 L HN 0.813 nan 8.230 nan 0.000 0.468 48 S N -1.982 113.893 115.700 0.291 0.000 2.669 48 S HA 0.067 4.535 4.470 -0.004 0.000 0.266 48 S C 0.325 175.154 174.600 0.382 0.000 1.149 48 S CA -0.326 58.096 58.200 0.370 0.000 0.842 48 S CB 0.977 64.389 63.200 0.353 0.000 1.160 48 S HN 0.247 nan 8.310 nan 0.000 0.487 49 E N 0.129 120.471 120.200 0.237 0.000 2.204 49 E HA -0.048 4.299 4.350 -0.004 0.000 0.194 49 E C 0.661 176.997 176.600 -0.441 0.000 0.989 49 E CA 1.150 57.380 56.400 -0.284 0.000 0.824 49 E CB -0.483 28.820 29.700 -0.662 0.000 0.756 49 E HN 0.567 nan 8.360 nan 0.000 0.477 50 F N -0.469 119.456 119.950 -0.042 0.000 2.731 50 F HA 0.273 4.797 4.527 -0.005 0.000 0.298 50 F C 0.060 175.607 175.800 -0.423 0.000 1.106 50 F CA -0.067 57.774 58.000 -0.265 0.000 1.329 50 F CB 0.448 39.211 39.000 -0.395 0.000 1.100 50 F HN -0.128 nan 8.300 nan 0.000 0.592 51 Y N 0.217 120.627 120.300 0.182 0.000 2.446 51 Y HA 0.565 5.112 4.550 -0.005 0.000 0.345 51 Y C -0.185 175.792 175.900 0.127 0.000 0.984 51 Y CA -1.492 56.696 58.100 0.148 0.000 1.058 51 Y CB 1.571 40.115 38.460 0.140 0.000 1.220 51 Y HN -0.366 nan 8.280 nan 0.000 0.455 52 I N 3.926 124.659 120.570 0.271 0.000 2.509 52 I HA 0.284 4.452 4.170 -0.004 0.000 0.293 52 I C -0.921 175.330 176.117 0.224 0.000 1.020 52 I CA -0.943 60.483 61.300 0.210 0.000 1.088 52 I CB 1.770 39.863 38.000 0.156 0.000 1.267 52 I HN 0.429 nan 8.210 nan 0.000 0.430 53 L N 5.247 126.588 121.223 0.197 0.000 2.289 53 L HA 0.659 4.996 4.340 -0.004 0.000 0.285 53 L C 0.073 177.020 176.870 0.130 0.000 1.049 53 L CA 0.743 55.693 54.840 0.182 0.000 0.804 53 L CB 1.429 43.599 42.059 0.185 0.000 1.195 53 L HN 0.797 nan 8.230 nan 0.000 0.428 54 T N 2.930 117.542 114.554 0.096 0.000 2.647 54 T HA 0.809 5.156 4.350 -0.004 0.000 0.295 54 T C -1.325 173.347 174.700 -0.046 0.000 1.126 54 T CA -0.085 62.024 62.100 0.015 0.000 1.040 54 T CB 1.221 70.072 68.868 -0.029 0.000 1.472 54 T HN 0.819 nan 8.240 nan 0.000 0.500 55 A N 0.616 123.350 122.820 -0.144 0.000 2.309 55 A HA 0.716 5.033 4.320 -0.004 0.000 0.298 55 A C 1.472 178.845 177.584 -0.352 0.000 1.165 55 A CA 0.245 52.141 52.037 -0.236 0.000 0.821 55 A CB 0.320 19.152 19.000 -0.280 0.000 1.102 55 A HN 1.157 nan 8.150 nan 0.000 0.500 56 A N 1.422 123.991 122.820 -0.418 0.000 1.940 56 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 56 A C 1.811 179.037 177.584 -0.596 0.000 1.176 56 A CA 1.922 53.639 52.037 -0.533 0.000 0.631 56 A CB -1.044 17.497 19.000 -0.765 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.945 116.670 119.070 -0.758 0.000 2.545 57 H HA -0.045 4.508 4.556 -0.005 0.000 0.282 57 H C 1.639 176.991 175.328 0.039 0.000 1.020 57 H CA 1.310 57.149 56.048 -0.348 0.000 1.243 57 H CB -0.706 28.859 29.762 -0.328 0.000 1.377 57 H HN 0.416 nan 8.280 nan 0.000 0.581 58 c N 1.084 119.390 118.600 -0.490 0.000 2.500 58 c HA 0.116 4.683 4.570 -0.004 0.000 0.273 58 c C 2.675 176.708 174.090 -0.094 0.000 1.428 58 c CA -0.033 56.147 56.329 -0.248 0.000 1.766 58 c CB -0.930 41.369 42.510 -0.353 0.000 1.817 58 c HN 0.508 nan 8.230 nan 0.000 0.543 59 L N -1.192 119.932 121.223 -0.166 0.000 2.554 59 L HA 0.013 4.350 4.340 -0.004 0.000 0.226 59 L C 0.191 176.823 176.870 -0.397 0.000 1.137 59 L CA 0.778 55.446 54.840 -0.288 0.000 0.863 59 L CB -0.369 41.486 42.059 -0.340 0.000 0.985 59 L HN 0.385 nan 8.230 nan 0.000 0.451 60 Y N 0.625 120.914 120.300 -0.018 0.000 2.793 60 Y HA 0.514 5.064 4.550 -0.000 0.000 0.374 60 Y C 1.121 177.002 175.900 -0.033 0.000 1.135 60 Y CA -1.127 56.978 58.100 0.009 0.000 1.451 60 Y CB -0.481 38.019 38.460 0.066 0.000 1.541 60 Y HN 0.015 nan 8.280 nan 0.000 0.546 61 A N 1.069 123.640 122.820 -0.415 0.000 2.655 61 A HA -0.141 4.177 4.320 -0.004 0.000 0.226 61 A C 1.159 178.673 177.584 -0.116 0.000 1.081 61 A CA 0.603 52.400 52.037 -0.400 0.000 0.802 61 A CB 0.437 18.937 19.000 -0.834 0.000 0.973 61 A HN 0.797 nan 8.150 nan 0.000 0.501 62 K N 0.765 121.142 120.400 -0.037 0.000 2.025 62 K HA 0.053 4.370 4.320 -0.004 0.000 0.211 62 K C 1.110 177.774 176.600 0.108 0.000 1.029 62 K CA 0.650 56.954 56.287 0.028 0.000 0.948 62 K CB 0.004 32.506 32.500 0.003 0.000 0.768 62 K HN 0.676 nan 8.250 nan 0.000 0.446 63 R N 0.981 121.524 120.500 0.071 0.000 2.368 63 R HA 0.267 4.604 4.340 -0.004 0.000 0.302 63 R C -1.249 175.150 176.300 0.165 0.000 1.002 63 R CA -0.284 55.841 56.100 0.041 0.000 0.929 63 R CB 0.574 30.868 30.300 -0.010 0.000 1.073 63 R HN 0.124 nan 8.270 nan 0.000 0.464 64 F N 0.265 120.250 119.950 0.058 0.000 2.668 64 F HA 0.583 5.107 4.527 -0.005 0.000 0.309 64 F C -1.459 174.409 175.800 0.112 0.000 1.117 64 F CA -1.192 56.893 58.000 0.142 0.000 0.951 64 F CB 1.269 40.471 39.000 0.336 0.000 1.323 64 F HN 0.265 nan 8.300 nan 0.000 0.451 65 K N 0.953 121.501 120.400 0.246 0.000 2.395 65 K HA 0.811 5.129 4.320 -0.004 0.000 0.245 65 K C -1.760 174.974 176.600 0.224 0.000 1.017 65 K CA -1.357 55.000 56.287 0.116 0.000 0.852 65 K CB 2.886 35.424 32.500 0.063 0.000 1.311 65 K HN 0.508 nan 8.250 nan 0.000 0.452 66 V N 1.732 121.741 119.914 0.159 0.000 2.384 66 V HA 0.386 4.504 4.120 -0.004 0.000 0.287 66 V C -0.392 175.780 176.094 0.129 0.000 1.020 66 V CA -0.760 61.630 62.300 0.151 0.000 0.850 66 V CB 1.308 33.220 31.823 0.149 0.000 0.987 66 V HN 0.612 nan 8.190 nan 0.000 0.436 67 R N 3.765 124.312 120.500 0.078 0.000 2.532 67 R HA 0.833 5.170 4.340 -0.004 0.000 0.295 67 R C -0.942 175.403 176.300 0.075 0.000 0.968 67 R CA -0.400 55.737 56.100 0.063 0.000 0.916 67 R CB 1.885 32.179 30.300 -0.010 0.000 1.124 67 R HN 0.670 nan 8.270 nan 0.000 0.463 68 V N 0.527 120.499 119.914 0.098 0.000 3.040 68 V HA 0.800 4.917 4.120 -0.004 0.000 0.312 68 V C 0.512 176.653 176.094 0.078 0.000 1.115 68 V CA -0.043 62.315 62.300 0.097 0.000 0.998 68 V CB 1.549 33.436 31.823 0.106 0.000 1.042 68 V HN 0.953 nan 8.190 nan 0.000 0.433 69 G N 1.105 109.944 108.800 0.066 0.000 2.148 69 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.254 69 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.254 69 G C -0.161 174.769 174.900 0.051 0.000 0.981 69 G CA 0.579 45.704 45.100 0.042 0.000 0.670 69 G HN 1.216 nan 8.290 nan 0.000 0.528 70 D N -0.638 119.818 120.400 0.094 0.000 2.274 70 D HA 0.586 5.223 4.640 -0.004 0.000 0.239 70 D C 1.470 177.931 176.300 0.269 0.000 1.104 70 D CA -0.616 53.457 54.000 0.121 0.000 0.840 70 D CB 0.555 41.374 40.800 0.032 0.000 1.100 70 D HN 0.265 nan 8.370 nan 0.000 0.477 71 R N 2.236 122.840 120.500 0.174 0.000 2.221 71 R HA 0.128 4.465 4.340 -0.004 0.000 0.195 71 R C 0.093 176.526 176.300 0.222 0.000 0.956 71 R CA -0.087 56.107 56.100 0.157 0.000 1.064 71 R CB 0.346 30.657 30.300 0.018 0.000 1.049 71 R HN 0.241 nan 8.270 nan 0.000 0.534 72 N N 0.722 119.520 118.700 0.163 0.000 2.524 72 N HA 0.010 4.747 4.740 -0.004 0.000 0.261 72 N C 0.429 175.991 175.510 0.087 0.000 0.998 72 N CA -0.083 53.046 53.050 0.131 0.000 0.915 72 N CB 1.681 40.206 38.487 0.064 0.000 1.187 72 N HN 0.009 nan 8.380 nan 0.000 0.507 73 T N 0.207 114.804 114.554 0.072 0.000 2.915 73 T HA -0.047 4.301 4.350 -0.004 0.000 0.269 73 T C 0.997 175.683 174.700 -0.024 0.000 1.071 73 T CA 1.106 63.176 62.100 -0.050 0.000 1.132 73 T CB -0.055 68.722 68.868 -0.152 0.000 0.878 73 T HN 0.537 nan 8.240 nan 0.000 0.479 74 E N 0.707 120.911 120.200 0.007 0.000 2.285 74 E HA 0.069 4.416 4.350 -0.004 0.000 0.194 74 E C 1.296 177.898 176.600 0.003 0.000 0.997 74 E CA 0.445 56.847 56.400 0.004 0.000 0.845 74 E CB 0.185 29.893 29.700 0.014 0.000 0.782 74 E HN 0.691 nan 8.360 nan 0.000 0.491 75 Q N -0.508 119.297 119.800 0.007 0.000 3.184 75 Q HA 0.360 4.698 4.340 -0.004 0.000 0.236 75 Q C -0.313 175.688 176.000 0.001 0.000 1.038 75 Q CA -0.659 55.147 55.803 0.005 0.000 0.857 75 Q CB 1.426 30.169 28.738 0.009 0.000 1.957 75 Q HN -0.076 nan 8.270 nan 0.000 0.453 80 E N 0.991 121.198 120.200 0.013 0.000 2.384 80 E HA 0.581 4.928 4.350 -0.004 0.000 0.266 80 E C 0.140 176.744 176.600 0.007 0.000 1.012 80 E CA 0.897 57.305 56.400 0.014 0.000 0.901 80 E CB 1.437 31.137 29.700 -0.001 0.000 0.967 80 E HN 0.719 nan 8.360 nan 0.000 0.435 81 A N 2.417 125.251 122.820 0.024 0.000 2.465 81 A HA 0.480 4.797 4.320 -0.004 0.000 0.292 81 A C -1.130 176.458 177.584 0.008 0.000 1.041 81 A CA -0.787 51.243 52.037 -0.012 0.000 0.718 81 A CB 1.175 20.181 19.000 0.011 0.000 1.266 81 A HN 0.347 nan 8.150 nan 0.000 0.403 82 V N 4.051 123.912 119.914 -0.088 0.000 2.465 82 V HA 0.411 4.528 4.120 -0.004 0.000 0.279 82 V C -0.171 175.811 176.094 -0.187 0.000 1.045 82 V CA -0.250 62.019 62.300 -0.052 0.000 0.938 82 V CB 1.103 32.898 31.823 -0.045 0.000 0.986 82 V HN 0.869 nan 8.190 nan 0.000 0.467 83 H N 2.941 122.005 119.070 -0.010 0.000 2.538 83 H HA 0.438 4.991 4.556 -0.005 0.000 0.353 83 H C -0.561 174.753 175.328 -0.024 0.000 1.109 83 H CA -0.640 55.397 56.048 -0.019 0.000 1.192 83 H CB 2.223 31.973 29.762 -0.019 0.000 1.555 83 H HN 0.673 nan 8.280 nan 0.000 0.518 84 E N 1.657 121.891 120.200 0.057 0.000 2.343 84 E HA 0.219 4.566 4.350 -0.004 0.000 0.269 84 E C -0.344 176.249 176.600 -0.012 0.000 1.047 84 E CA -0.650 55.745 56.400 -0.009 0.000 0.874 84 E CB 1.779 31.459 29.700 -0.034 0.000 1.033 84 E HN 0.167 nan 8.360 nan 0.000 0.409 85 V N 2.700 122.554 119.914 -0.100 0.000 2.465 85 V HA 0.004 4.122 4.120 -0.004 0.000 0.279 85 V C 1.158 177.195 176.094 -0.095 0.000 1.045 85 V CA 0.144 62.380 62.300 -0.107 0.000 0.938 85 V CB 1.241 32.924 31.823 -0.234 0.000 0.986 85 V HN 0.824 nan 8.190 nan 0.000 0.467 86 E N 3.838 124.002 120.200 -0.060 0.000 2.127 86 E HA 0.093 4.440 4.350 -0.004 0.000 0.191 86 E C -0.154 176.414 176.600 -0.052 0.000 0.964 86 E CA 0.624 56.990 56.400 -0.058 0.000 0.832 86 E CB 0.789 30.453 29.700 -0.059 0.000 0.790 86 E HN 0.529 nan 8.360 nan 0.000 0.465 87 V N 1.701 121.592 119.914 -0.038 0.000 2.686 87 V HA 0.299 4.416 4.120 -0.004 0.000 0.306 87 V C -0.709 175.406 176.094 0.034 0.000 1.065 87 V CA -0.943 61.353 62.300 -0.006 0.000 0.894 87 V CB 1.936 33.762 31.823 0.005 0.000 1.004 87 V HN -0.065 nan 8.190 nan 0.000 0.424 88 V N 5.865 125.807 119.914 0.048 0.000 2.347 88 V HA 0.508 4.625 4.120 -0.004 0.000 0.280 88 V C -0.212 175.948 176.094 0.109 0.000 1.021 88 V CA -0.273 62.087 62.300 0.100 0.000 0.847 88 V CB 1.451 33.339 31.823 0.108 0.000 0.990 88 V HN 0.716 nan 8.190 nan 0.000 0.444 89 I N 5.253 125.914 120.570 0.152 0.000 2.371 89 I HA 0.424 4.591 4.170 -0.004 0.000 0.282 89 I C 0.121 176.426 176.117 0.314 0.000 1.031 89 I CA -0.286 61.117 61.300 0.171 0.000 1.180 89 I CB 0.928 38.975 38.000 0.078 0.000 1.336 89 I HN 0.510 nan 8.210 nan 0.000 0.467 90 K N 5.197 125.757 120.400 0.266 0.000 2.130 90 K HA 0.257 4.574 4.320 -0.004 0.000 0.268 90 K C -0.115 176.686 176.600 0.334 0.000 0.983 90 K CA -0.650 55.788 56.287 0.250 0.000 0.893 90 K CB 0.973 33.564 32.500 0.151 0.000 1.066 90 K HN 0.491 nan 8.250 nan 0.000 0.450 91 H N 3.628 122.760 119.070 0.105 0.000 2.929 91 H HA -0.041 4.512 4.556 -0.006 0.000 0.317 91 H C 0.568 175.946 175.328 0.083 0.000 1.031 91 H CA 1.058 57.090 56.048 -0.028 0.000 1.466 91 H CB 0.617 30.057 29.762 -0.537 0.000 1.482 91 H HN 0.824 nan 8.280 nan 0.000 0.561 92 N N 3.799 122.494 118.700 -0.008 0.000 2.609 92 N HA -0.070 4.667 4.740 -0.004 0.000 0.190 92 N C 0.793 176.344 175.510 0.069 0.000 1.157 92 N CA 0.202 53.286 53.050 0.057 0.000 0.918 92 N CB 0.270 38.758 38.487 0.001 0.000 0.978 92 N HN 0.479 nan 8.380 nan 0.000 0.448 93 R N -0.561 120.033 120.500 0.157 0.000 2.362 93 R HA 0.115 4.452 4.340 -0.004 0.000 0.227 93 R C -0.261 176.025 176.300 -0.023 0.000 0.905 93 R CA -0.397 55.605 56.100 -0.163 0.000 1.067 93 R CB 0.086 29.819 30.300 -0.946 0.000 1.078 93 R HN 0.180 nan 8.270 nan 0.000 0.516 94 F N 2.641 122.626 119.950 0.058 0.000 2.518 94 F HA 0.062 4.590 4.527 0.001 0.000 0.359 94 F C 0.361 176.161 175.800 0.001 0.000 1.118 94 F CA 0.372 58.408 58.000 0.060 0.000 1.287 94 F CB 0.788 39.815 39.000 0.043 0.000 1.132 94 F HN -0.118 nan 8.300 nan 0.000 0.587 95 T N 2.535 116.334 114.554 -1.259 0.000 2.932 95 T HA 0.317 4.665 4.350 -0.004 0.000 0.318 95 T C 0.078 173.995 174.700 -1.304 0.000 1.265 95 T CA -1.027 60.461 62.100 -1.020 0.000 1.036 95 T CB 1.757 70.368 68.868 -0.427 0.000 1.209 95 T HN 0.717 nan 8.240 nan 0.000 0.484 96 K N 0.823 120.711 120.400 -0.854 0.000 2.283 96 K HA -0.048 4.269 4.320 -0.004 0.000 0.202 96 K C 1.408 177.914 176.600 -0.157 0.000 1.048 96 K CA 1.192 57.219 56.287 -0.433 0.000 0.948 96 K CB 0.008 32.372 32.500 -0.228 0.000 0.742 96 K HN 0.613 nan 8.250 nan 0.000 0.458 97 E N -0.007 120.063 120.200 -0.216 0.000 2.150 97 E HA -0.114 4.233 4.350 -0.004 0.000 0.193 97 E C 1.822 178.359 176.600 -0.105 0.000 0.985 97 E CA 1.715 58.039 56.400 -0.127 0.000 0.814 97 E CB 0.043 29.678 29.700 -0.109 0.000 0.752 97 E HN 0.463 nan 8.360 nan 0.000 0.466 98 T N -4.848 109.633 114.554 -0.121 0.000 2.964 98 T HA 0.040 4.387 4.350 -0.004 0.000 0.249 98 T C 0.295 174.983 174.700 -0.020 0.000 1.000 98 T CA -0.154 61.904 62.100 -0.069 0.000 0.992 98 T CB -0.049 68.806 68.868 -0.021 0.000 1.087 98 T HN 0.053 nan 8.240 nan 0.000 0.489 99 Y N 1.325 121.451 120.300 -0.290 0.000 4.668 99 Y HA -0.134 4.411 4.550 -0.009 0.000 0.234 99 Y C 0.245 176.228 175.900 0.138 0.000 1.056 99 Y CA 0.235 58.279 58.100 -0.093 0.000 2.025 99 Y CB -2.187 36.079 38.460 -0.324 0.000 1.613 99 Y HN 0.406 nan 8.280 nan 0.000 0.653 100 D N -0.521 119.983 120.400 0.174 0.000 2.313 100 D HA 0.343 4.980 4.640 -0.004 0.000 0.247 100 D C 0.488 176.996 176.300 0.347 0.000 1.094 100 D CA 0.221 54.333 54.000 0.187 0.000 0.925 100 D CB 0.149 41.053 40.800 0.174 0.000 1.188 100 D HN 0.039 nan 8.370 nan 0.000 0.430 101 F N -0.033 119.983 119.950 0.110 0.000 3.074 101 F HA -0.233 4.290 4.527 -0.006 0.000 0.287 101 F C 0.464 176.166 175.800 -0.165 0.000 0.932 101 F CA 0.262 58.168 58.000 -0.156 0.000 0.995 101 F CB -1.443 37.348 39.000 -0.349 0.000 0.966 101 F HN 0.302 nan 8.300 nan 0.000 0.721 102 D N 2.136 122.579 120.400 0.071 0.000 2.608 102 D HA 0.436 5.074 4.640 -0.004 0.000 0.224 102 D C -0.019 176.139 176.300 -0.236 0.000 1.123 102 D CA 0.366 54.344 54.000 -0.036 0.000 1.030 102 D CB -0.013 40.887 40.800 0.167 0.000 1.093 102 D HN 0.465 nan 8.370 nan 0.000 0.497 103 I N 0.730 121.070 120.570 -0.384 0.000 2.752 103 I HA 0.682 4.849 4.170 -0.004 0.000 0.295 103 I C -1.841 174.120 176.117 -0.261 0.000 1.219 103 I CA -0.669 60.394 61.300 -0.395 0.000 1.030 103 I CB 1.798 39.342 38.000 -0.760 0.000 1.259 103 I HN 0.222 nan 8.210 nan 0.000 0.423 104 A N 5.986 128.785 122.820 -0.035 0.000 2.574 104 A HA 0.764 5.082 4.320 -0.004 0.000 0.297 104 A C -1.969 175.792 177.584 0.294 0.000 1.062 104 A CA -0.477 51.670 52.037 0.182 0.000 0.686 104 A CB 1.907 20.951 19.000 0.073 0.000 1.285 104 A HN 0.408 nan 8.150 nan 0.000 0.403 105 V N 2.387 122.538 119.914 0.395 0.000 2.513 105 V HA 0.520 4.637 4.120 -0.004 0.000 0.299 105 V C -0.495 175.759 176.094 0.267 0.000 1.035 105 V CA -0.380 62.105 62.300 0.308 0.000 0.889 105 V CB 1.478 33.447 31.823 0.242 0.000 0.988 105 V HN 0.724 nan 8.190 nan 0.000 0.440 106 L N 5.063 126.445 121.223 0.265 0.000 2.313 106 L HA 0.645 4.982 4.340 -0.004 0.000 0.283 106 L C 0.055 177.011 176.870 0.144 0.000 1.013 106 L CA -0.515 54.444 54.840 0.199 0.000 0.816 106 L CB 1.517 43.690 42.059 0.190 0.000 1.236 106 L HN 0.546 nan 8.230 nan 0.000 0.419 107 R N 3.468 123.983 120.500 0.025 0.000 2.265 107 R HA 0.607 4.944 4.340 -0.004 0.000 0.319 107 R C -0.950 175.278 176.300 -0.121 0.000 1.006 107 R CA -0.581 55.370 56.100 -0.249 0.000 0.880 107 R CB 0.962 31.089 30.300 -0.288 0.000 1.077 107 R HN 0.604 nan 8.270 nan 0.000 0.454 108 L N 4.458 125.630 121.223 -0.086 0.000 2.399 108 L HA 0.270 4.607 4.340 -0.004 0.000 0.266 108 L C 1.355 178.284 176.870 0.099 0.000 1.114 108 L CA -0.426 54.429 54.840 0.026 0.000 0.804 108 L CB 1.248 43.310 42.059 0.005 0.000 1.146 108 L HN 0.673 nan 8.230 nan 0.000 0.451 109 K N -0.062 120.391 120.400 0.089 0.000 2.155 109 K HA -0.028 4.289 4.320 -0.004 0.000 0.203 109 K C 0.458 177.172 176.600 0.189 0.000 1.052 109 K CA 1.085 57.424 56.287 0.086 0.000 0.948 109 K CB -0.018 32.503 32.500 0.036 0.000 0.728 109 K HN 0.802 nan 8.250 nan 0.000 0.448 110 T N -0.393 114.299 114.554 0.230 0.000 2.893 110 T HA 0.361 4.708 4.350 -0.004 0.000 0.291 110 T C -2.969 171.749 174.700 0.031 0.000 1.028 110 T CA -2.511 59.713 62.100 0.206 0.000 0.995 110 T CB 2.422 71.364 68.868 0.122 0.000 1.051 110 T HN -0.213 nan 8.240 nan 0.000 0.470 111 P HA 0.353 nan 4.420 nan 0.000 0.275 111 P C -0.226 176.809 177.300 -0.442 0.000 1.227 111 P CA -0.561 62.030 63.100 -0.848 0.000 0.781 111 P CB 0.658 31.775 31.700 -0.972 0.000 0.906 112 I N 2.199 122.396 120.570 -0.622 0.000 2.648 112 I HA 0.028 4.196 4.170 -0.004 0.000 0.284 112 I C 1.353 177.163 176.117 -0.513 0.000 1.153 112 I CA 0.472 61.475 61.300 -0.495 0.000 1.426 112 I CB 0.392 38.151 38.000 -0.402 0.000 1.381 112 I HN 0.377 nan 8.210 nan 0.000 0.571 113 T N 4.476 118.884 114.554 -0.243 0.000 2.733 113 T HA 0.415 4.762 4.350 -0.004 0.000 0.294 113 T C -0.264 174.370 174.700 -0.109 0.000 0.956 113 T CA -0.677 61.267 62.100 -0.260 0.000 0.987 113 T CB 0.142 68.946 68.868 -0.106 0.000 0.920 113 T HN 0.107 nan 8.240 nan 0.000 0.470 114 F N 3.933 123.868 119.950 -0.025 0.000 2.471 114 F HA 0.578 5.102 4.527 -0.005 0.000 0.353 114 F C 1.348 177.140 175.800 -0.012 0.000 1.113 114 F CA -0.747 57.244 58.000 -0.016 0.000 1.262 114 F CB 0.445 39.440 39.000 -0.008 0.000 1.146 114 F HN 0.875 nan 8.300 nan 0.000 0.578 115 R N 1.104 121.714 120.500 0.185 0.000 3.061 115 R HA 0.569 4.907 4.340 -0.004 0.000 0.265 115 R C -1.340 174.985 176.300 0.041 0.000 1.003 115 R CA -1.254 54.898 56.100 0.087 0.000 0.871 115 R CB 0.647 30.982 30.300 0.058 0.000 1.458 115 R HN 0.351 nan 8.270 nan 0.000 0.431 116 M N 2.669 122.276 119.600 0.012 0.000 2.269 116 M HA 0.159 4.637 4.480 -0.004 0.000 0.350 116 M C -0.254 176.025 176.300 -0.036 0.000 1.429 116 M CA 0.965 56.253 55.300 -0.020 0.000 1.063 116 M CB -0.443 32.146 32.600 -0.018 0.000 1.841 116 M HN 0.725 nan 8.290 nan 0.000 0.455 117 N N 1.858 120.507 118.700 -0.085 0.000 2.909 117 N HA -0.142 4.595 4.740 -0.004 0.000 0.242 117 N C -1.295 174.157 175.510 -0.098 0.000 0.975 117 N CA 0.968 53.944 53.050 -0.122 0.000 0.921 117 N CB -1.347 37.090 38.487 -0.082 0.000 1.112 117 N HN 0.472 nan 8.380 nan 0.000 0.581 118 V N 0.025 119.914 119.914 -0.041 0.000 2.445 118 V HA 0.846 4.963 4.120 -0.004 0.000 0.283 118 V C -0.118 176.005 176.094 0.048 0.000 1.014 118 V CA -0.214 62.110 62.300 0.041 0.000 0.852 118 V CB 1.656 33.559 31.823 0.134 0.000 1.021 118 V HN 0.394 nan 8.190 nan 0.000 0.435 119 A N 6.695 129.464 122.820 -0.084 0.000 2.605 119 A HA 0.992 5.309 4.320 -0.004 0.000 0.294 119 A C -3.323 174.145 177.584 -0.193 0.000 1.062 119 A CA -1.214 50.608 52.037 -0.357 0.000 0.682 119 A CB 2.383 21.245 19.000 -0.230 0.000 1.278 119 A HN 0.463 nan 8.150 nan 0.000 0.410 120 P HA 0.556 nan 4.420 nan 0.000 0.278 120 P C -0.309 177.048 177.300 0.095 0.000 1.258 120 P CA -0.129 62.939 63.100 -0.053 0.000 0.811 120 P CB 1.436 33.049 31.700 -0.144 0.000 1.063 121 A N 1.038 123.890 122.820 0.054 0.000 2.304 121 A HA 0.444 4.762 4.320 -0.004 0.000 0.301 121 A C 0.071 177.561 177.584 -0.156 0.000 1.132 121 A CA -0.418 51.466 52.037 -0.255 0.000 0.819 121 A CB -0.045 18.687 19.000 -0.447 0.000 1.094 121 A HN 0.611 nan 8.150 nan 0.000 0.492 122 C N 1.750 120.904 119.300 -0.243 0.000 2.601 122 C HA 0.445 4.902 4.460 -0.004 0.000 0.409 122 C C 1.004 176.056 174.990 0.102 0.000 1.293 122 C CA -0.346 58.611 59.018 -0.102 0.000 2.101 122 C CB -0.937 26.631 27.740 -0.287 0.000 2.639 122 C HN 0.754 nan 8.230 nan 0.000 0.592 123 L N 1.406 122.723 121.223 0.157 0.000 2.657 123 L HA 0.418 4.755 4.340 -0.004 0.000 0.240 123 L C 0.547 177.581 176.870 0.274 0.000 1.151 123 L CA -0.368 54.592 54.840 0.199 0.000 0.831 123 L CB 0.351 42.495 42.059 0.143 0.000 1.539 123 L HN 0.654 nan 8.230 nan 0.000 0.511 124 E N -0.336 119.925 120.200 0.102 0.000 2.202 124 E HA 0.217 4.564 4.350 -0.004 0.000 0.272 124 E C 0.197 176.846 176.600 0.082 0.000 0.951 124 E CA -0.583 55.861 56.400 0.072 0.000 0.813 124 E CB 2.293 32.011 29.700 0.031 0.000 1.151 124 E HN 0.352 nan 8.360 nan 0.000 0.398 125 R N 2.070 122.598 120.500 0.046 0.000 2.082 125 R HA -0.198 4.140 4.340 -0.004 0.000 0.234 125 R C 0.868 177.156 176.300 -0.021 0.000 1.136 125 R CA 2.079 58.185 56.100 0.009 0.000 0.935 125 R CB -0.041 30.260 30.300 0.002 0.000 0.842 125 R HN 0.549 nan 8.270 nan 0.000 0.430 126 D N -0.476 119.922 120.400 -0.002 0.000 2.097 126 D HA -0.202 4.435 4.640 -0.004 0.000 0.195 126 D C 1.437 177.716 176.300 -0.036 0.000 0.989 126 D CA 1.214 55.199 54.000 -0.026 0.000 0.827 126 D CB -0.586 40.210 40.800 -0.007 0.000 0.966 126 D HN 0.379 nan 8.370 nan 0.000 0.456 127 W N 1.957 123.151 121.300 -0.177 0.000 2.335 127 W HA -0.188 4.469 4.660 -0.005 0.000 0.311 127 W C 2.419 178.758 176.519 -0.300 0.000 1.213 127 W CA 2.544 59.742 57.345 -0.246 0.000 1.274 127 W CB -0.495 28.799 29.460 -0.276 0.000 1.148 127 W HN -0.022 nan 8.180 nan 0.000 0.498 128 A N 0.212 122.877 122.820 -0.259 0.000 1.908 128 A HA -0.258 4.059 4.320 -0.004 0.000 0.218 128 A C 1.851 179.145 177.584 -0.484 0.000 1.181 128 A CA 2.060 53.808 52.037 -0.481 0.000 0.627 128 A CB -0.885 17.990 19.000 -0.208 0.000 0.818 128 A HN 0.518 nan 8.150 nan 0.000 0.445 129 E N 0.299 120.296 120.200 -0.338 0.000 2.072 129 E HA -0.099 4.248 4.350 -0.004 0.000 0.191 129 E C 1.556 177.936 176.600 -0.367 0.000 0.985 129 E CA 1.197 57.401 56.400 -0.325 0.000 0.801 129 E CB -0.214 29.353 29.700 -0.221 0.000 0.750 129 E HN 0.706 nan 8.360 nan 0.000 0.452 130 S N 0.447 115.929 115.700 -0.363 0.000 2.871 130 S HA 0.115 4.582 4.470 -0.004 0.000 0.254 130 S C 0.988 175.319 174.600 -0.448 0.000 1.088 130 S CA -0.101 57.896 58.200 -0.338 0.000 1.166 130 S CB -0.493 62.565 63.200 -0.238 0.000 0.826 130 S HN 0.243 nan 8.310 nan 0.000 0.471 131 M N -0.096 119.104 119.600 -0.667 0.000 2.785 131 M HA -0.254 4.223 4.480 -0.004 0.000 0.151 131 M C 1.266 176.933 176.300 -1.054 0.000 0.687 131 M CA 1.739 56.396 55.300 -1.072 0.000 0.550 131 M CB -2.382 29.726 32.600 -0.821 0.000 2.023 131 M HN 0.796 nan 8.290 nan 0.000 0.337 132 T N -3.513 110.658 114.554 -0.639 0.000 3.054 132 T HA 0.193 4.540 4.350 -0.004 0.000 0.255 132 T C 0.728 175.264 174.700 -0.273 0.000 1.035 132 T CA -0.325 61.526 62.100 -0.416 0.000 0.941 132 T CB 0.345 69.029 68.868 -0.307 0.000 1.026 132 T HN 0.299 nan 8.240 nan 0.000 0.533 133 Q N 1.581 121.232 119.800 -0.250 0.000 2.535 133 Q HA 0.263 4.600 4.340 -0.004 0.000 0.228 133 Q C 1.112 177.145 176.000 0.054 0.000 1.062 133 Q CA 0.108 55.880 55.803 -0.051 0.000 0.967 133 Q CB 0.894 29.653 28.738 0.034 0.000 1.273 133 Q HN 0.380 nan 8.270 nan 0.000 0.554 134 K N 0.047 120.496 120.400 0.082 0.000 2.057 134 K HA -0.051 4.267 4.320 -0.004 0.000 0.206 134 K C 0.951 177.658 176.600 0.179 0.000 1.050 134 K CA 1.413 57.763 56.287 0.104 0.000 0.935 134 K CB 0.071 32.602 32.500 0.053 0.000 0.715 134 K HN 0.791 nan 8.250 nan 0.000 0.439 135 T N -2.398 112.251 114.554 0.159 0.000 2.864 135 T HA 0.621 4.969 4.350 -0.004 0.000 0.299 135 T C -0.130 174.546 174.700 -0.040 0.000 1.166 135 T CA -0.942 61.179 62.100 0.035 0.000 1.007 135 T CB 2.269 71.134 68.868 -0.004 0.000 1.219 135 T HN 0.129 nan 8.240 nan 0.000 0.506 136 G N -0.209 108.409 108.800 -0.303 0.000 2.685 136 G HA2 0.744 4.702 3.960 -0.004 0.000 0.298 136 G HA3 0.744 4.702 3.960 -0.004 0.000 0.298 136 G C -1.335 173.317 174.900 -0.413 0.000 1.277 136 G CA -1.189 43.645 45.100 -0.443 0.000 0.986 136 G HN 0.899 nan 8.290 nan 0.000 0.487 137 I N 0.254 120.574 120.570 -0.416 0.000 2.436 137 I HA 0.434 4.601 4.170 -0.004 0.000 0.289 137 I C -0.417 175.570 176.117 -0.218 0.000 1.010 137 I CA -1.008 60.178 61.300 -0.190 0.000 1.098 137 I CB 2.017 40.029 38.000 0.020 0.000 1.266 137 I HN 0.252 nan 8.210 nan 0.000 0.434 138 V N 5.862 125.721 119.914 -0.092 0.000 2.630 138 V HA 0.807 4.925 4.120 -0.004 0.000 0.305 138 V C -0.250 175.875 176.094 0.051 0.000 1.046 138 V CA 0.039 62.362 62.300 0.038 0.000 0.934 138 V CB 2.092 34.010 31.823 0.159 0.000 1.003 138 V HN 0.919 nan 8.190 nan 0.000 0.451 139 S N 3.732 119.476 115.700 0.073 0.000 2.579 139 S HA 1.027 5.495 4.470 -0.004 0.000 0.272 139 S C -0.449 174.142 174.600 -0.016 0.000 1.141 139 S CA -0.102 58.100 58.200 0.002 0.000 0.843 139 S CB 1.788 64.980 63.200 -0.013 0.000 1.122 139 S HN 2.079 nan 8.310 nan 0.000 0.468 140 G N -0.189 108.534 108.800 -0.129 0.000 2.321 140 G HA2 0.424 4.381 3.960 -0.004 0.000 0.298 140 G HA3 0.424 4.381 3.960 -0.004 0.000 0.298 140 G C -1.187 173.561 174.900 -0.253 0.000 1.385 140 G CA -0.819 44.202 45.100 -0.131 0.000 0.856 140 G HN 0.581 nan 8.290 nan 0.000 0.584 141 F N 1.560 121.504 119.950 -0.010 0.000 2.641 141 F HA 0.394 4.918 4.527 -0.005 0.000 0.302 141 F C 1.887 177.678 175.800 -0.014 0.000 1.098 141 F CA 0.281 58.272 58.000 -0.015 0.000 1.318 141 F CB 0.636 39.624 39.000 -0.020 0.000 1.035 141 F HN 0.667 nan 8.300 nan 0.000 0.551 142 G N 0.441 109.311 108.800 0.118 0.000 2.583 142 G HA2 0.181 4.138 3.960 -0.004 0.000 0.275 142 G HA3 0.181 4.138 3.960 -0.004 0.000 0.275 142 G C 0.158 175.077 174.900 0.031 0.000 1.342 142 G CA -0.742 44.403 45.100 0.074 0.000 1.030 142 G HN 0.145 nan 8.290 nan 0.000 0.520 143 R N -1.093 119.407 120.500 0.001 0.000 2.679 143 R HA 0.163 4.501 4.340 -0.004 0.000 0.268 143 R C 1.448 177.691 176.300 -0.096 0.000 1.044 143 R CA 0.676 56.736 56.100 -0.067 0.000 1.105 143 R CB 0.314 30.570 30.300 -0.073 0.000 0.989 143 R HN 0.628 nan 8.270 nan 0.000 0.447 144 T N -1.288 113.146 114.554 -0.201 0.000 3.129 144 T HA 0.049 4.396 4.350 -0.004 0.000 0.251 144 T C 0.455 175.100 174.700 -0.092 0.000 1.117 144 T CA 0.143 62.155 62.100 -0.146 0.000 1.034 144 T CB -0.396 68.410 68.868 -0.103 0.000 0.968 144 T HN 0.791 nan 8.240 nan 0.000 0.526 148 K N 0.581 121.066 120.400 0.142 0.000 2.438 148 K HA 0.305 4.622 4.320 -0.004 0.000 0.205 148 K C 0.437 177.111 176.600 0.123 0.000 1.033 148 K CA 0.205 56.560 56.287 0.114 0.000 1.089 148 K CB 1.673 34.232 32.500 0.099 0.000 0.857 148 K HN 0.105 nan 8.250 nan 0.000 0.522 149 G N 0.722 109.563 108.800 0.068 0.000 2.508 149 G HA2 0.217 4.175 3.960 -0.004 0.000 0.278 149 G HA3 0.217 4.175 3.960 -0.004 0.000 0.278 149 G C -0.644 174.204 174.900 -0.087 0.000 1.389 149 G CA -0.386 44.661 45.100 -0.087 0.000 1.050 149 G HN 0.100 nan 8.290 nan 0.000 0.522 150 R N -0.932 119.512 120.500 -0.093 0.000 2.691 150 R HA 0.287 4.625 4.340 -0.004 0.000 0.259 150 R C 0.132 176.402 176.300 -0.050 0.000 1.048 150 R CA -0.562 55.515 56.100 -0.038 0.000 1.086 150 R CB 0.800 31.099 30.300 -0.002 0.000 1.166 150 R HN 0.583 nan 8.270 nan 0.000 0.526 151 Q N 0.510 120.309 119.800 -0.002 0.000 2.432 151 Q HA 0.006 4.343 4.340 -0.004 0.000 0.264 151 Q C -0.394 175.627 176.000 0.036 0.000 1.035 151 Q CA 0.474 56.292 55.803 0.025 0.000 0.908 151 Q CB 0.979 29.752 28.738 0.058 0.000 1.280 151 Q HN 0.411 nan 8.270 nan 0.000 0.455 152 S N -0.001 115.740 115.700 0.069 0.000 2.545 152 S HA 0.091 4.558 4.470 -0.004 0.000 0.275 152 S C 1.095 175.796 174.600 0.168 0.000 1.299 152 S CA -0.281 57.969 58.200 0.083 0.000 1.048 152 S CB 0.733 63.966 63.200 0.055 0.000 0.938 152 S HN 0.693 nan 8.310 nan 0.000 0.496 153 T N 2.478 117.108 114.554 0.126 0.000 3.067 153 T HA 0.221 4.568 4.350 -0.004 0.000 0.261 153 T C 0.598 175.434 174.700 0.225 0.000 1.110 153 T CA 0.191 62.377 62.100 0.143 0.000 1.113 153 T CB -0.016 68.897 68.868 0.075 0.000 0.917 153 T HN 0.411 nan 8.240 nan 0.000 0.499 154 R N 1.110 121.709 120.500 0.166 0.000 2.460 154 R HA 0.502 4.839 4.340 -0.004 0.000 0.303 154 R C -0.761 175.487 176.300 -0.086 0.000 0.968 154 R CA -1.152 55.005 56.100 0.095 0.000 0.889 154 R CB 1.547 31.858 30.300 0.018 0.000 1.123 154 R HN 0.221 nan 8.270 nan 0.000 0.455 155 L N 3.088 124.121 121.223 -0.317 0.000 2.462 155 L HA 0.122 4.459 4.340 -0.004 0.000 0.272 155 L C -0.277 176.361 176.870 -0.385 0.000 1.166 155 L CA 0.948 55.306 54.840 -0.804 0.000 0.880 155 L CB 0.127 41.713 42.059 -0.789 0.000 1.142 155 L HN 0.434 nan 8.230 nan 0.000 0.473 156 K N 6.424 126.618 120.400 -0.344 0.000 2.340 156 K HA 0.714 5.032 4.320 -0.004 0.000 0.244 156 K C -0.748 175.759 176.600 -0.154 0.000 0.973 156 K CA -0.796 55.379 56.287 -0.186 0.000 0.828 156 K CB 2.158 34.589 32.500 -0.116 0.000 1.226 156 K HN 0.739 nan 8.250 nan 0.000 0.437 157 M N 0.469 120.011 119.600 -0.096 0.000 2.658 157 M HA 0.703 5.180 4.480 -0.004 0.000 0.295 157 M C -1.736 174.549 176.300 -0.026 0.000 1.248 157 M CA -1.221 54.045 55.300 -0.056 0.000 0.843 157 M CB 1.953 34.521 32.600 -0.053 0.000 1.749 157 M HN 0.498 nan 8.290 nan 0.000 0.464 158 L N 0.907 122.125 121.223 -0.009 0.000 2.526 158 L HA 0.497 4.834 4.340 -0.004 0.000 0.263 158 L C -1.363 175.502 176.870 -0.010 0.000 0.943 158 L CA 0.047 54.887 54.840 0.000 0.000 0.859 158 L CB 2.625 44.694 42.059 0.016 0.000 1.313 158 L HN 0.921 nan 8.230 nan 0.000 0.406 159 E N 3.183 123.380 120.200 -0.006 0.000 2.257 159 E HA 0.446 4.793 4.350 -0.004 0.000 0.278 159 E C -0.868 175.717 176.600 -0.025 0.000 1.049 159 E CA -0.202 56.185 56.400 -0.022 0.000 0.876 159 E CB 1.056 30.756 29.700 -0.001 0.000 1.035 159 E HN 0.506 nan 8.360 nan 0.000 0.419 160 V N 2.281 122.154 119.914 -0.069 0.000 2.407 160 V HA 0.457 4.574 4.120 -0.004 0.000 0.291 160 V C -2.591 173.452 176.094 -0.086 0.000 1.018 160 V CA -3.018 59.253 62.300 -0.047 0.000 0.842 160 V CB 1.180 32.987 31.823 -0.025 0.000 0.996 160 V HN 0.459 nan 8.190 nan 0.000 0.426 161 P HA 0.193 nan 4.420 nan 0.000 0.266 161 P C -0.838 176.456 177.300 -0.010 0.000 1.195 161 P CA 0.293 63.396 63.100 0.006 0.000 0.768 161 P CB 0.124 31.852 31.700 0.046 0.000 0.838 162 Y N 0.854 121.165 120.300 0.019 0.000 2.411 162 Y HA 0.198 4.745 4.550 -0.005 0.000 0.333 162 Y C 0.839 176.710 175.900 -0.048 0.000 1.186 162 Y CA 0.386 58.490 58.100 0.006 0.000 1.381 162 Y CB 0.435 38.865 38.460 -0.051 0.000 1.273 162 Y HN 0.061 nan 8.280 nan 0.000 0.546 163 V N 3.350 123.306 119.914 0.070 0.000 2.459 163 V HA 0.091 4.208 4.120 -0.004 0.000 0.295 163 V C -0.388 175.659 176.094 -0.079 0.000 1.029 163 V CA -1.307 60.915 62.300 -0.130 0.000 0.874 163 V CB 1.651 33.166 31.823 -0.513 0.000 0.985 163 V HN 0.735 nan 8.190 nan 0.000 0.438 164 D N 3.461 123.812 120.400 -0.082 0.000 2.583 164 D HA -0.031 4.607 4.640 -0.004 0.000 0.232 164 D C 1.458 177.725 176.300 -0.057 0.000 1.128 164 D CA 0.461 54.427 54.000 -0.056 0.000 0.859 164 D CB 0.711 41.484 40.800 -0.045 0.000 1.169 164 D HN 0.447 nan 8.370 nan 0.000 0.481 165 R N 2.940 123.422 120.500 -0.030 0.000 2.103 165 R HA -0.231 4.106 4.340 -0.004 0.000 0.242 165 R C 1.711 178.010 176.300 -0.003 0.000 1.142 165 R CA 1.529 57.623 56.100 -0.009 0.000 0.960 165 R CB -0.428 29.870 30.300 -0.004 0.000 0.858 165 R HN 0.547 nan 8.270 nan 0.000 0.439 166 N N 0.436 119.133 118.700 -0.005 0.000 2.039 166 N HA -0.128 4.609 4.740 -0.004 0.000 0.193 166 N C 1.602 177.124 175.510 0.020 0.000 1.044 166 N CA 1.990 55.045 53.050 0.008 0.000 0.847 166 N CB -0.161 38.328 38.487 0.004 0.000 1.030 166 N HN -0.027 nan 8.380 nan 0.000 0.422 167 S N -0.701 115.005 115.700 0.011 0.000 2.387 167 S HA -0.202 4.266 4.470 -0.004 0.000 0.230 167 S C 2.276 176.922 174.600 0.077 0.000 1.035 167 S CA 1.203 59.428 58.200 0.041 0.000 1.014 167 S CB -0.850 62.363 63.200 0.022 0.000 0.836 167 S HN 0.632 nan 8.310 nan 0.000 0.466 168 c N 1.945 120.543 118.600 -0.003 0.000 2.446 168 c HA 0.015 4.582 4.570 -0.004 0.000 0.277 168 c C 2.473 176.624 174.090 0.102 0.000 1.275 168 c CA 0.755 57.103 56.329 0.032 0.000 1.727 168 c CB -1.080 41.390 42.510 -0.067 0.000 2.010 168 c HN 0.532 nan 8.230 nan 0.000 0.486 169 K N 0.312 120.755 120.400 0.071 0.000 2.097 169 K HA -0.098 4.219 4.320 -0.004 0.000 0.206 169 K C 1.850 178.502 176.600 0.086 0.000 1.049 169 K CA 1.415 57.751 56.287 0.083 0.000 0.933 169 K CB -0.258 32.278 32.500 0.060 0.000 0.717 169 K HN 0.539 nan 8.250 nan 0.000 0.442 170 L N 0.848 122.118 121.223 0.079 0.000 2.093 170 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 170 L C 2.584 179.506 176.870 0.087 0.000 1.085 170 L CA 1.269 56.151 54.840 0.071 0.000 0.755 170 L CB -0.580 41.515 42.059 0.061 0.000 0.904 170 L HN 0.265 nan 8.230 nan 0.000 0.435 171 S N -1.761 114.020 115.700 0.135 0.000 2.453 171 S HA -0.076 4.392 4.470 -0.004 0.000 0.231 171 S C 1.196 175.868 174.600 0.121 0.000 1.005 171 S CA 0.373 58.657 58.200 0.140 0.000 0.949 171 S CB -0.162 63.200 63.200 0.271 0.000 0.774 171 S HN 0.287 nan 8.310 nan 0.000 0.510 172 S N 0.145 115.933 115.700 0.146 0.000 2.585 172 S HA 0.512 4.979 4.470 -0.004 0.000 0.277 172 S C 0.611 175.287 174.600 0.127 0.000 1.241 172 S CA -0.634 57.683 58.200 0.195 0.000 1.041 172 S CB 1.393 64.758 63.200 0.275 0.000 0.987 172 S HN 0.352 nan 8.310 nan 0.000 0.512 173 S N 2.821 118.591 115.700 0.117 0.000 2.556 173 S HA 0.324 4.791 4.470 -0.004 0.000 0.216 173 S C -0.560 173.764 174.600 -0.460 0.000 0.970 173 S CA -0.047 58.048 58.200 -0.176 0.000 0.912 173 S CB -0.193 62.844 63.200 -0.272 0.000 0.790 173 S HN 0.626 nan 8.310 nan 0.000 0.504 174 F N 0.230 120.232 119.950 0.087 0.000 2.611 174 F HA 0.530 5.051 4.527 -0.009 0.000 0.324 174 F C -0.089 175.776 175.800 0.108 0.000 1.061 174 F CA -1.442 56.573 58.000 0.026 0.000 0.954 174 F CB 0.759 39.664 39.000 -0.157 0.000 1.301 174 F HN -0.172 nan 8.300 nan 0.000 0.482 175 I N 3.931 124.649 120.570 0.246 0.000 2.505 175 I HA 0.049 4.216 4.170 -0.004 0.000 0.287 175 I C -0.419 175.850 176.117 0.252 0.000 1.104 175 I CA -0.028 61.384 61.300 0.187 0.000 1.387 175 I CB 0.035 38.105 38.000 0.116 0.000 1.404 175 I HN 0.184 nan 8.210 nan 0.000 0.528 176 I N 6.826 127.539 120.570 0.237 0.000 2.347 176 I HA 0.056 4.223 4.170 -0.004 0.000 0.294 176 I C 1.153 177.356 176.117 0.142 0.000 1.090 176 I CA -0.008 61.428 61.300 0.227 0.000 1.314 176 I CB -0.228 37.866 38.000 0.156 0.000 1.423 176 I HN 0.579 nan 8.210 nan 0.000 0.503 177 T N 2.936 117.571 114.554 0.135 0.000 2.754 177 T HA 0.144 4.491 4.350 -0.004 0.000 0.286 177 T C 0.889 175.606 174.700 0.027 0.000 0.997 177 T CA -0.338 61.798 62.100 0.060 0.000 0.982 177 T CB 0.972 69.853 68.868 0.022 0.000 1.027 177 T HN 0.585 nan 8.240 nan 0.000 0.529 178 Q N 0.075 119.861 119.800 -0.023 0.000 2.472 178 Q HA 0.034 4.371 4.340 -0.004 0.000 0.208 178 Q C 1.079 177.032 176.000 -0.078 0.000 0.958 178 Q CA 0.308 56.085 55.803 -0.043 0.000 0.932 178 Q CB -0.054 28.647 28.738 -0.061 0.000 1.007 178 Q HN 0.542 nan 8.270 nan 0.000 0.508 179 N N -0.077 118.557 118.700 -0.110 0.000 2.314 179 N HA 0.131 4.868 4.740 -0.004 0.000 0.200 179 N C -0.169 175.389 175.510 0.081 0.000 1.135 179 N CA 0.510 53.500 53.050 -0.100 0.000 0.835 179 N CB 0.452 38.791 38.487 -0.246 0.000 0.989 179 N HN 0.242 nan 8.380 nan 0.000 0.478 180 M N -0.034 119.622 119.600 0.094 0.000 2.619 180 M HA 0.468 4.945 4.480 -0.004 0.000 0.297 180 M C -1.094 175.308 176.300 0.170 0.000 1.229 180 M CA -1.059 54.308 55.300 0.111 0.000 0.860 180 M CB 2.610 35.270 32.600 0.101 0.000 1.741 180 M HN -0.057 nan 8.290 nan 0.000 0.462 181 F N -0.877 119.080 119.950 0.011 0.000 2.643 181 F HA 0.898 5.423 4.527 -0.004 0.000 0.314 181 F C -1.635 174.166 175.800 0.002 0.000 1.096 181 F CA -1.222 56.776 58.000 -0.002 0.000 0.953 181 F CB 0.989 39.993 39.000 0.007 0.000 1.345 181 F HN 0.574 nan 8.300 nan 0.000 0.468 182 c N 1.954 120.629 118.600 0.125 0.000 2.493 182 c HA 1.009 5.577 4.570 -0.004 0.000 0.326 182 c C 0.007 174.150 174.090 0.088 0.000 1.200 182 c CA -0.342 55.980 56.329 -0.012 0.000 1.739 182 c CB 0.484 42.928 42.510 -0.110 0.000 2.300 182 c HN 1.147 nan 8.230 nan 0.000 0.500 183 A N 1.544 124.413 122.820 0.081 0.000 2.572 183 A HA 1.015 5.333 4.320 -0.004 0.000 0.295 183 A C -0.080 177.601 177.584 0.162 0.000 1.072 183 A CA 0.385 52.449 52.037 0.044 0.000 0.691 183 A CB 1.286 20.183 19.000 -0.172 0.000 1.291 183 A HN 2.440 nan 8.150 nan 0.000 0.404 184 G N -0.264 108.615 108.800 0.130 0.000 2.250 184 G HA2 0.324 4.281 3.960 -0.004 0.000 0.196 184 G HA3 0.324 4.281 3.960 -0.004 0.000 0.196 184 G C 1.099 176.143 174.900 0.241 0.000 1.308 184 G CA 0.784 46.000 45.100 0.194 0.000 1.207 184 G HN 2.232 nan 8.290 nan 0.000 0.505 185 T N -0.417 114.116 114.554 -0.035 0.000 2.812 185 T HA -0.297 4.050 4.350 -0.004 0.000 0.261 185 T C 1.308 176.002 174.700 -0.010 0.000 1.031 185 T CA 2.484 64.566 62.100 -0.029 0.000 1.158 185 T CB -0.515 68.345 68.868 -0.014 0.000 0.836 185 T HN 0.824 nan 8.240 nan 0.000 0.488 186 K N 1.499 121.904 120.400 0.008 0.000 2.561 186 K HA -0.065 4.252 4.320 -0.004 0.000 0.280 186 K C 0.309 176.917 176.600 0.014 0.000 0.975 186 K CA 0.107 56.404 56.287 0.016 0.000 1.024 186 K CB 0.284 32.800 32.500 0.028 0.000 0.883 186 K HN 0.232 nan 8.250 nan 0.000 0.496 187 Q N 3.607 123.417 119.800 0.016 0.000 3.179 187 Q HA 0.066 4.404 4.340 -0.004 0.000 0.328 187 Q C -0.968 175.050 176.000 0.030 0.000 1.336 187 Q CA 0.607 56.422 55.803 0.020 0.000 0.939 187 Q CB 0.046 28.795 28.738 0.018 0.000 1.658 187 Q HN 0.482 nan 8.270 nan 0.000 0.486 188 E N 0.781 121.001 120.200 0.033 0.000 2.265 188 E HA 0.363 4.711 4.350 -0.004 0.000 0.262 188 E C -1.269 175.361 176.600 0.050 0.000 0.889 188 E CA -0.325 56.099 56.400 0.040 0.000 0.789 188 E CB 1.499 31.221 29.700 0.037 0.000 1.221 188 E HN 0.054 nan 8.360 nan 0.000 0.414 189 D N 0.757 121.187 120.400 0.051 0.000 2.665 189 D HA 0.539 5.176 4.640 -0.004 0.000 0.287 189 D C -1.311 175.024 176.300 0.059 0.000 1.266 189 D CA -0.386 53.651 54.000 0.061 0.000 0.830 189 D CB 1.747 42.570 40.800 0.039 0.000 1.356 189 D HN 0.404 nan 8.370 nan 0.000 0.437 190 A N -0.226 122.634 122.820 0.066 0.000 2.246 190 A HA 0.728 5.046 4.320 -0.004 0.000 0.291 190 A C 0.033 177.628 177.584 0.018 0.000 1.103 190 A CA -0.143 51.925 52.037 0.051 0.000 0.844 190 A CB 0.664 19.697 19.000 0.055 0.000 1.136 190 A HN 0.648 nan 8.150 nan 0.000 0.500 191 c N -1.693 116.918 118.600 0.018 0.000 3.214 191 c HA 0.504 5.071 4.570 -0.004 0.000 0.378 191 c C -0.429 173.679 174.090 0.030 0.000 2.231 191 c CA -0.438 55.901 56.329 0.016 0.000 1.192 191 c CB 0.548 43.067 42.510 0.014 0.000 2.621 191 c HN 1.005 nan 8.230 nan 0.000 0.433 192 Q N 0.220 120.041 119.800 0.035 0.000 2.300 192 Q HA 0.396 4.733 4.340 -0.004 0.000 0.280 192 Q C 1.028 177.067 176.000 0.065 0.000 1.033 192 Q CA 1.686 57.524 55.803 0.057 0.000 0.903 192 Q CB 0.338 29.106 28.738 0.051 0.000 1.195 192 Q HN 1.575 nan 8.270 nan 0.000 0.386 193 G N 3.844 112.697 108.800 0.088 0.000 2.213 193 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.236 193 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.236 193 G C 0.378 175.321 174.900 0.070 0.000 0.991 193 G CA 0.258 45.407 45.100 0.083 0.000 0.629 193 G HN 0.744 nan 8.290 nan 0.000 0.517 194 D N 0.957 121.398 120.400 0.068 0.000 2.327 194 D HA 0.178 4.815 4.640 -0.004 0.000 0.205 194 D C 1.472 177.810 176.300 0.063 0.000 0.989 194 D CA 0.799 54.837 54.000 0.064 0.000 0.873 194 D CB 0.029 40.862 40.800 0.056 0.000 0.955 194 D HN 0.393 nan 8.370 nan 0.000 0.515 195 S N -0.437 115.312 115.700 0.082 0.000 2.561 195 S HA 0.284 4.751 4.470 -0.004 0.000 0.294 195 S C 1.601 176.211 174.600 0.017 0.000 1.294 195 S CA 0.790 59.061 58.200 0.118 0.000 1.055 195 S CB 0.926 64.315 63.200 0.314 0.000 0.819 195 S HN 0.471 nan 8.310 nan 0.000 0.503 196 G N 1.652 110.457 108.800 0.010 0.000 2.253 196 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.251 196 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.251 196 G C 0.476 175.393 174.900 0.029 0.000 0.998 196 G CA 0.091 45.161 45.100 -0.051 0.000 0.621 196 G HN 1.142 nan 8.290 nan 0.000 0.524 197 G N 0.620 109.461 108.800 0.067 0.000 2.611 197 G HA2 0.561 4.518 3.960 -0.004 0.000 0.273 197 G HA3 0.561 4.518 3.960 -0.004 0.000 0.273 197 G C -2.348 172.657 174.900 0.176 0.000 1.305 197 G CA -0.387 44.782 45.100 0.114 0.000 1.010 197 G HN 0.301 nan 8.290 nan 0.000 0.509 198 P HA 0.142 nan 4.420 nan 0.000 0.281 198 P C -0.699 176.757 177.300 0.260 0.000 1.252 198 P CA 0.037 63.276 63.100 0.232 0.000 0.778 198 P CB 0.790 32.664 31.700 0.290 0.000 0.895 199 H N 3.625 122.787 119.070 0.154 0.000 2.551 199 H HA 0.446 5.000 4.556 -0.004 0.000 0.321 199 H C -0.950 174.418 175.328 0.067 0.000 1.028 199 H CA -0.661 55.432 56.048 0.076 0.000 1.215 199 H CB 1.034 30.798 29.762 0.003 0.000 1.414 199 H HN 0.193 nan 8.280 nan 0.000 0.480 200 V N 2.797 122.641 119.914 -0.116 0.000 2.960 200 V HA 0.693 4.811 4.120 -0.004 0.000 0.315 200 V C -0.344 175.719 176.094 -0.052 0.000 1.087 200 V CA -0.703 61.572 62.300 -0.042 0.000 0.982 200 V CB 1.950 33.675 31.823 -0.165 0.000 1.039 200 V HN 0.737 nan 8.190 nan 0.000 0.437 201 T N 2.824 117.431 114.554 0.089 0.000 2.848 201 T HA 0.510 4.857 4.350 -0.004 0.000 0.285 201 T C -0.427 174.331 174.700 0.096 0.000 0.995 201 T CA -0.465 61.695 62.100 0.100 0.000 0.970 201 T CB 1.437 70.403 68.868 0.165 0.000 0.976 201 T HN 0.945 nan 8.240 nan 0.000 0.441 202 R N 2.591 123.063 120.500 -0.047 0.000 2.357 202 R HA 0.545 4.882 4.340 -0.004 0.000 0.296 202 R C -1.480 174.832 176.300 0.021 0.000 1.052 202 R CA -0.411 55.493 56.100 -0.326 0.000 0.988 202 R CB 0.442 30.410 30.300 -0.555 0.000 1.025 202 R HN 0.589 nan 8.270 nan 0.000 0.469 203 F N 4.363 124.298 119.950 -0.026 0.000 2.617 203 F HA 0.256 4.780 4.527 -0.004 0.000 0.325 203 F C -0.606 175.251 175.800 0.094 0.000 1.179 203 F CA -0.667 57.389 58.000 0.095 0.000 0.965 203 F CB 1.128 40.282 39.000 0.257 0.000 1.232 203 F HN 0.691 nan 8.300 nan 0.000 0.461 204 K N 5.798 125.907 120.400 -0.484 0.000 3.451 204 K HA -0.248 4.069 4.320 -0.004 0.000 0.273 204 K C -0.387 176.147 176.600 -0.110 0.000 0.944 204 K CA 1.150 57.253 56.287 -0.307 0.000 0.734 204 K CB -1.075 31.248 32.500 -0.296 0.000 1.437 204 K HN 0.870 nan 8.250 nan 0.000 0.454 205 D N -1.840 118.478 120.400 -0.136 0.000 2.983 205 D HA -0.148 4.489 4.640 -0.004 0.000 0.225 205 D C -0.424 175.848 176.300 -0.046 0.000 1.174 205 D CA 1.930 55.882 54.000 -0.080 0.000 0.831 205 D CB -1.040 39.765 40.800 0.008 0.000 1.104 205 D HN 0.471 nan 8.370 nan 0.000 0.421 206 T N 0.349 114.840 114.554 -0.105 0.000 2.824 206 T HA 0.468 4.815 4.350 -0.004 0.000 0.282 206 T C -0.310 174.196 174.700 -0.324 0.000 0.993 206 T CA -0.503 61.526 62.100 -0.119 0.000 0.967 206 T CB 1.197 70.012 68.868 -0.087 0.000 0.960 206 T HN -0.107 nan 8.240 nan 0.000 0.441 207 Y N 2.055 122.137 120.300 -0.363 0.000 2.328 207 Y HA 0.580 5.127 4.550 -0.005 0.000 0.337 207 Y C -0.317 175.175 175.900 -0.679 0.000 1.008 207 Y CA -1.176 56.663 58.100 -0.435 0.000 1.129 207 Y CB 0.667 38.752 38.460 -0.626 0.000 1.185 207 Y HN 0.541 nan 8.280 nan 0.000 0.476 208 F N 1.647 121.554 119.950 -0.072 0.000 2.469 208 F HA 0.489 5.013 4.527 -0.005 0.000 0.332 208 F C -0.297 175.466 175.800 -0.062 0.000 1.103 208 F CA -1.489 56.485 58.000 -0.043 0.000 0.979 208 F CB 1.199 40.245 39.000 0.077 0.000 1.137 208 F HN 0.081 nan 8.300 nan 0.000 0.463 209 V N 1.713 121.686 119.914 0.098 0.000 2.493 209 V HA 0.071 4.189 4.120 -0.004 0.000 0.292 209 V C 0.642 176.855 176.094 0.198 0.000 1.016 209 V CA 0.542 62.911 62.300 0.114 0.000 1.097 209 V CB 0.013 31.907 31.823 0.118 0.000 0.947 209 V HN 1.052 nan 8.190 nan 0.000 0.479 210 T N 0.600 115.310 114.554 0.260 0.000 2.955 210 T HA 0.505 4.852 4.350 -0.004 0.000 0.251 210 T C 0.697 175.601 174.700 0.338 0.000 1.002 210 T CA 0.432 62.693 62.100 0.267 0.000 0.970 210 T CB 0.816 69.867 68.868 0.306 0.000 1.091 210 T HN 1.106 nan 8.240 nan 0.000 0.495 211 G N 0.474 109.520 108.800 0.411 0.000 2.608 211 G HA2 0.649 4.607 3.960 -0.004 0.000 0.291 211 G HA3 0.649 4.607 3.960 -0.004 0.000 0.291 211 G C -2.124 172.979 174.900 0.339 0.000 1.425 211 G CA -0.987 44.362 45.100 0.414 0.000 0.787 211 G HN 0.304 nan 8.290 nan 0.000 0.484 212 I N 0.700 121.441 120.570 0.285 0.000 2.466 212 I HA 0.288 4.455 4.170 -0.004 0.000 0.289 212 I C 0.075 176.311 176.117 0.198 0.000 1.026 212 I CA -1.101 60.332 61.300 0.222 0.000 1.078 212 I CB 2.272 40.353 38.000 0.135 0.000 1.249 212 I HN 0.189 nan 8.210 nan 0.000 0.429 213 V N 5.037 125.065 119.914 0.191 0.000 2.509 213 V HA -0.045 4.072 4.120 -0.004 0.000 0.297 213 V C 0.875 176.958 176.094 -0.019 0.000 1.014 213 V CA 0.770 63.056 62.300 -0.023 0.000 1.127 213 V CB 0.731 32.583 31.823 0.048 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 4.988 120.588 115.700 -0.167 0.000 3.066 214 S HA 0.346 4.813 4.470 -0.004 0.000 0.235 214 S C -0.084 174.624 174.600 0.180 0.000 0.995 214 S CA 0.027 58.305 58.200 0.129 0.000 0.835 214 S CB 0.568 63.845 63.200 0.128 0.000 0.814 214 S HN 0.890 nan 8.310 nan 0.000 0.594 215 W N -0.075 121.086 121.300 -0.232 0.000 2.989 215 W HA 0.642 5.305 4.660 0.004 0.000 0.344 215 W C -0.718 175.637 176.519 -0.272 0.000 1.233 215 W CA -0.678 56.498 57.345 -0.281 0.000 1.187 215 W CB 0.382 29.593 29.460 -0.415 0.000 1.443 215 W HN 0.483 nan 8.180 nan 0.000 0.573 216 G N 0.417 109.255 108.800 0.063 0.000 2.677 216 G HA2 0.490 4.448 3.960 -0.004 0.000 0.291 216 G HA3 0.490 4.448 3.960 -0.004 0.000 0.291 216 G C -1.732 173.247 174.900 0.132 0.000 1.435 216 G CA -0.850 44.236 45.100 -0.024 0.000 0.826 216 G HN 0.481 nan 8.290 nan 0.000 0.491 220 c N -0.126 118.483 118.600 0.015 0.000 2.505 220 c HA 0.748 5.315 4.570 -0.004 0.000 0.342 220 c C 1.048 175.146 174.090 0.014 0.000 1.121 220 c CA 0.458 56.794 56.329 0.013 0.000 1.306 220 c CB 0.099 42.624 42.510 0.024 0.000 1.897 220 c HN 2.524 nan 8.230 nan 0.000 0.446 221 A N 2.295 125.117 122.820 0.003 0.000 2.979 221 A HA -0.208 4.110 4.320 -0.004 0.000 0.260 221 A C 1.363 178.933 177.584 -0.023 0.000 1.282 221 A CA 1.640 53.675 52.037 -0.002 0.000 0.971 221 A CB -1.585 17.426 19.000 0.018 0.000 1.124 221 A HN 0.909 nan 8.150 nan 0.000 0.826 222 R N -0.708 119.774 120.500 -0.031 0.000 0.604 222 R HA 0.255 4.592 4.340 -0.004 0.000 0.044 222 R C 1.929 178.182 176.300 -0.079 0.000 0.427 222 R CA 0.397 56.474 56.100 -0.039 0.000 2.173 222 R CB -0.846 29.440 30.300 -0.024 0.000 0.474 222 R HN 1.491 nan 8.270 nan 0.000 0.809 223 G N 1.376 110.072 108.800 -0.173 0.000 2.438 223 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.333 223 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.333 223 G C -0.125 174.596 174.900 -0.299 0.000 0.922 223 G CA 1.233 46.218 45.100 -0.193 0.000 0.763 223 G HN 0.172 nan 8.290 nan 0.000 0.511 224 K N -1.229 118.904 120.400 -0.444 0.000 2.464 224 K HA 0.620 4.938 4.320 -0.004 0.000 0.253 224 K C -1.012 175.284 176.600 -0.506 0.000 0.933 224 K CA -0.760 55.313 56.287 -0.357 0.000 0.801 224 K CB 1.805 34.225 32.500 -0.133 0.000 1.271 224 K HN 0.117 nan 8.250 nan 0.000 0.430 225 Y N -1.138 119.138 120.300 -0.039 0.000 2.633 225 Y HA 0.553 5.100 4.550 -0.005 0.000 0.339 225 Y C 1.037 176.854 175.900 -0.138 0.000 1.045 225 Y CA -1.103 56.965 58.100 -0.054 0.000 1.098 225 Y CB 1.512 39.951 38.460 -0.036 0.000 1.296 225 Y HN 0.668 nan 8.280 nan 0.000 0.494 226 G N 1.540 110.388 108.800 0.080 0.000 2.415 226 G HA2 0.501 4.459 3.960 -0.004 0.000 0.269 226 G HA3 0.501 4.459 3.960 -0.004 0.000 0.269 226 G C -0.902 173.762 174.900 -0.393 0.000 1.209 226 G CA -0.373 44.620 45.100 -0.179 0.000 0.835 226 G HN 0.335 nan 8.290 nan 0.000 0.534 227 I N 1.555 121.608 120.570 -0.861 0.000 2.378 227 I HA 0.369 4.536 4.170 -0.004 0.000 0.291 227 I C -0.951 174.525 176.117 -1.069 0.000 0.992 227 I CA -1.213 59.483 61.300 -1.007 0.000 1.154 227 I CB 1.068 38.001 38.000 -1.780 0.000 1.315 227 I HN 0.360 nan 8.210 nan 0.000 0.448 228 Y N 2.685 122.530 120.300 -0.758 0.000 2.446 228 Y HA 0.362 4.911 4.550 -0.003 0.000 0.345 228 Y C 0.830 176.457 175.900 -0.455 0.000 0.984 228 Y CA -0.743 56.934 58.100 -0.705 0.000 1.058 228 Y CB 1.905 39.552 38.460 -1.355 0.000 1.220 228 Y HN 0.440 nan 8.280 nan 0.000 0.455 229 T N 3.027 117.575 114.554 -0.010 0.000 2.916 229 T HA 0.052 4.399 4.350 -0.004 0.000 0.303 229 T C 0.001 174.876 174.700 0.292 0.000 1.025 229 T CA -0.440 61.744 62.100 0.140 0.000 1.142 229 T CB 0.194 69.136 68.868 0.124 0.000 0.947 229 T HN 0.378 nan 8.240 nan 0.000 0.544 230 K N 3.706 124.334 120.400 0.380 0.000 2.262 230 K HA 0.204 4.521 4.320 -0.004 0.000 0.288 230 K C 1.028 177.832 176.600 0.341 0.000 1.090 230 K CA -0.348 56.199 56.287 0.433 0.000 0.918 230 K CB 0.064 32.728 32.500 0.273 0.000 1.139 230 K HN 0.371 nan 8.250 nan 0.000 0.462 231 V N 3.059 123.174 119.914 0.335 0.000 2.469 231 V HA -0.282 3.836 4.120 -0.004 0.000 0.251 231 V C 2.276 178.502 176.094 0.220 0.000 1.064 231 V CA 2.406 64.895 62.300 0.316 0.000 1.066 231 V CB -0.762 31.222 31.823 0.268 0.000 0.667 231 V HN 0.959 nan 8.190 nan 0.000 0.461 232 T N -1.011 113.602 114.554 0.097 0.000 2.803 232 T HA -0.165 4.183 4.350 -0.004 0.000 0.269 232 T C 1.850 176.527 174.700 -0.038 0.000 1.052 232 T CA 1.379 63.490 62.100 0.018 0.000 1.136 232 T CB -0.484 68.349 68.868 -0.059 0.000 0.864 232 T HN 0.497 nan 8.240 nan 0.000 0.467 233 A N 0.429 123.164 122.820 -0.142 0.000 2.121 233 A HA 0.274 4.592 4.320 -0.004 0.000 0.218 233 A C 1.385 178.623 177.584 -0.577 0.000 1.154 233 A CA 0.572 52.348 52.037 -0.436 0.000 0.679 233 A CB -0.707 17.857 19.000 -0.727 0.000 0.795 233 A HN 0.574 nan 8.150 nan 0.000 0.458 234 F N -1.140 118.878 119.950 0.112 0.000 2.698 234 F HA 0.337 4.861 4.527 -0.005 0.000 0.304 234 F C 1.262 177.228 175.800 0.276 0.000 1.108 234 F CA -0.488 57.635 58.000 0.206 0.000 1.263 234 F CB -0.092 39.001 39.000 0.155 0.000 1.013 234 F HN 0.026 nan 8.300 nan 0.000 0.532 235 L N -0.096 121.298 121.223 0.285 0.000 2.046 235 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 235 L C 2.278 179.283 176.870 0.225 0.000 1.077 235 L CA 1.612 56.594 54.840 0.235 0.000 0.747 235 L CB -0.468 41.679 42.059 0.147 0.000 0.896 235 L HN 0.089 nan 8.230 nan 0.000 0.432 236 K N -1.070 119.458 120.400 0.214 0.000 2.057 236 K HA -0.238 4.079 4.320 -0.004 0.000 0.207 236 K C 1.902 178.639 176.600 0.227 0.000 1.049 236 K CA 1.823 58.218 56.287 0.179 0.000 0.931 236 K CB -0.369 32.223 32.500 0.154 0.000 0.714 236 K HN 0.270 nan 8.250 nan 0.000 0.440 237 W N 1.892 123.304 121.300 0.186 0.000 2.335 237 W HA -0.198 4.460 4.660 -0.004 0.000 0.311 237 W C 1.603 178.208 176.519 0.143 0.000 1.213 237 W CA 1.574 59.047 57.345 0.213 0.000 1.274 237 W CB -0.204 29.504 29.460 0.414 0.000 1.148 237 W HN -0.073 nan 8.180 nan 0.000 0.498 238 I N 0.465 121.296 120.570 0.435 0.000 2.163 238 I HA -0.346 3.822 4.170 -0.004 0.000 0.243 238 I C 2.125 178.206 176.117 -0.060 0.000 1.085 238 I CA 1.869 63.280 61.300 0.184 0.000 1.347 238 I CB -0.785 37.391 38.000 0.294 0.000 1.044 238 I HN -0.070 nan 8.210 nan 0.000 0.408 239 D N 0.739 121.140 120.400 0.001 0.000 2.104 239 D HA -0.160 4.478 4.640 -0.004 0.000 0.194 239 D C 2.362 178.582 176.300 -0.134 0.000 0.994 239 D CA 1.249 55.218 54.000 -0.053 0.000 0.830 239 D CB -0.220 40.583 40.800 0.005 0.000 0.959 239 D HN 0.267 nan 8.370 nan 0.000 0.452 240 R N 0.329 120.739 120.500 -0.150 0.000 2.073 240 R HA -0.042 4.295 4.340 -0.004 0.000 0.234 240 R C 2.467 178.581 176.300 -0.310 0.000 1.134 240 R CA 1.272 57.248 56.100 -0.205 0.000 0.952 240 R CB -0.340 29.844 30.300 -0.193 0.000 0.850 240 R HN 0.034 nan 8.270 nan 0.000 0.433 241 S N 0.857 116.266 115.700 -0.484 0.000 2.400 241 S HA -0.129 4.339 4.470 -0.004 0.000 0.232 241 S C 1.816 176.159 174.600 -0.428 0.000 1.025 241 S CA 1.361 59.248 58.200 -0.522 0.000 0.993 241 S CB -0.066 62.665 63.200 -0.781 0.000 0.808 241 S HN 0.278 nan 8.310 nan 0.000 0.478 242 M N 0.343 119.626 119.600 -0.528 0.000 2.558 242 M HA 0.084 4.562 4.480 -0.004 0.000 0.255 242 M C 1.580 177.632 176.300 -0.414 0.000 1.113 242 M CA 0.763 55.526 55.300 -0.894 0.000 1.097 242 M CB -0.056 32.069 32.600 -0.792 0.000 1.426 242 M HN 0.099 nan 8.290 nan 0.000 0.488 243 K N 0.199 120.466 120.400 -0.221 0.000 2.400 243 K HA 0.150 4.468 4.320 -0.004 0.000 0.194 243 K C 0.864 177.436 176.600 -0.048 0.000 1.033 243 K CA 0.917 57.145 56.287 -0.097 0.000 1.021 243 K CB 0.271 32.722 32.500 -0.081 0.000 0.808 243 K HN 0.401 nan 8.250 nan 0.000 0.505 244 T N 0.000 114.524 114.554 -0.050 0.000 3.816 244 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 244 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 244 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658