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 1l4i_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPEGQKQVQL AVTNNDDKSS YLIQSWIENA EGKKDARFVI DATA SEQUENCE TPPLFSMQGK KENTLRIIDA TNGQMPEDRE SLFWVNVKAI PAMXXXXXXX DATA SEQUENCE XXXQFAIVSR IKLLYRPQGL VIPPEQAPGK LEFTREXXXL TLFNPTPYYL DATA SEQUENCE TVTDLKAGNK SLENTMVPPQ GKVTVNIPGG XXXXDITYKT INDYGALTEQ DATA SEQUENCE VRGVVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 V N -1.112 118.687 119.914 -0.192 0.000 2.785 2 V HA 0.883 4.995 4.120 -0.013 0.000 0.300 2 V C 0.434 176.458 176.094 -0.116 0.000 1.062 2 V CA 0.072 62.233 62.300 -0.231 0.000 1.029 2 V CB 0.725 32.275 31.823 -0.456 0.000 1.024 2 V HN 2.148 nan 8.190 nan 0.000 0.477 3 A N 3.657 126.431 122.820 -0.076 0.000 2.556 3 A HA 0.867 5.179 4.320 -0.013 0.000 0.294 3 A C -1.058 176.511 177.584 -0.026 0.000 1.091 3 A CA -0.856 51.156 52.037 -0.041 0.000 0.704 3 A CB 1.654 20.643 19.000 -0.019 0.000 1.300 3 A HN 0.912 nan 8.150 nan 0.000 0.406 4 L N 0.663 121.876 121.223 -0.017 0.000 2.330 4 L HA 0.598 4.930 4.340 -0.013 0.000 0.271 4 L C 1.320 178.190 176.870 0.000 0.000 1.013 4 L CA -0.564 54.272 54.840 -0.005 0.000 0.816 4 L CB 2.162 44.215 42.059 -0.010 0.000 1.287 4 L HN 0.958 nan 8.230 nan 0.000 0.435 5 G N 0.690 109.493 108.800 0.005 0.000 3.141 5 G HA2 0.493 4.445 3.960 -0.013 0.000 0.218 5 G HA3 0.493 4.445 3.960 -0.013 0.000 0.218 5 G C 0.158 175.063 174.900 0.008 0.000 1.170 5 G CA 0.595 45.699 45.100 0.007 0.000 0.769 5 G HN 0.649 nan 8.290 nan 0.000 0.546 6 A N -1.145 121.677 122.820 0.004 0.000 2.612 6 A HA 0.616 4.928 4.320 -0.013 0.000 0.293 6 A C 0.585 178.168 177.584 -0.001 0.000 1.075 6 A CA 0.359 52.398 52.037 0.003 0.000 0.680 6 A CB 0.515 19.513 19.000 -0.004 0.000 1.279 6 A HN 0.343 nan 8.150 nan 0.000 0.411 7 T N -1.768 112.785 114.554 -0.002 0.000 3.014 7 T HA 0.354 4.697 4.350 -0.013 0.000 0.250 7 T C 0.574 175.263 174.700 -0.018 0.000 1.060 7 T CA 0.596 62.697 62.100 0.000 0.000 1.040 7 T CB -0.267 68.606 68.868 0.009 0.000 0.971 7 T HN 1.060 nan 8.240 nan 0.000 0.497 8 R N -0.506 119.970 120.500 -0.039 0.000 2.734 8 R HA 0.753 5.085 4.340 -0.013 0.000 0.271 8 R C -2.365 173.887 176.300 -0.080 0.000 1.021 8 R CA -0.998 55.056 56.100 -0.077 0.000 0.893 8 R CB 1.582 31.823 30.300 -0.098 0.000 1.244 8 R HN -0.011 nan 8.270 nan 0.000 0.464 9 V N 2.218 122.072 119.914 -0.100 0.000 2.577 9 V HA 0.417 4.529 4.120 -0.013 0.000 0.303 9 V C -0.879 175.156 176.094 -0.098 0.000 1.042 9 V CA -0.828 61.419 62.300 -0.089 0.000 0.872 9 V CB 1.788 33.568 31.823 -0.073 0.000 0.998 9 V HN 0.570 nan 8.190 nan 0.000 0.423 10 I N 4.482 124.991 120.570 -0.102 0.000 2.359 10 I HA 0.373 4.535 4.170 -0.013 0.000 0.294 10 I C -0.657 175.427 176.117 -0.055 0.000 0.987 10 I CA -0.380 60.869 61.300 -0.085 0.000 1.225 10 I CB 1.165 39.093 38.000 -0.120 0.000 1.366 10 I HN 0.589 nan 8.210 nan 0.000 0.466 11 Y N 8.279 128.519 120.300 -0.100 0.000 2.402 11 Y HA 0.499 5.041 4.550 -0.014 0.000 0.332 11 Y C -2.303 173.539 175.900 -0.096 0.000 0.960 11 Y CA -2.435 55.638 58.100 -0.045 0.000 1.228 11 Y CB 1.277 39.750 38.460 0.022 0.000 1.120 11 Y HN 0.423 nan 8.280 nan 0.000 0.491 12 P HA 0.079 nan 4.420 nan 0.000 0.287 12 P C -0.827 176.513 177.300 0.067 0.000 1.281 12 P CA -0.392 62.677 63.100 -0.051 0.000 0.781 12 P CB 0.970 32.626 31.700 -0.072 0.000 0.903 13 E N 2.498 122.680 120.200 -0.029 0.000 2.452 13 E HA 0.200 4.542 4.350 -0.013 0.000 0.261 13 E C 0.977 177.666 176.600 0.149 0.000 0.987 13 E CA 0.876 57.362 56.400 0.144 0.000 0.926 13 E CB -0.416 29.317 29.700 0.054 0.000 0.934 13 E HN 0.759 nan 8.360 nan 0.000 0.452 14 G N 3.257 112.175 108.800 0.196 0.000 2.284 14 G HA2 -0.220 3.732 3.960 -0.013 0.000 0.216 14 G HA3 -0.220 3.732 3.960 -0.013 0.000 0.216 14 G C 0.020 174.987 174.900 0.111 0.000 1.009 14 G CA -0.096 45.076 45.100 0.119 0.000 0.625 14 G HN 0.544 nan 8.290 nan 0.000 0.501 15 Q N 0.688 120.557 119.800 0.114 0.000 2.332 15 Q HA 0.378 4.710 4.340 -0.013 0.000 0.263 15 Q C 1.232 177.311 176.000 0.133 0.000 0.979 15 Q CA 0.151 55.966 55.803 0.021 0.000 0.885 15 Q CB 1.535 30.150 28.738 -0.205 0.000 1.218 15 Q HN 0.560 nan 8.270 nan 0.000 0.405 16 K N 1.689 122.138 120.400 0.081 0.000 2.296 16 K HA -0.085 4.227 4.320 -0.013 0.000 0.200 16 K C 0.143 176.842 176.600 0.164 0.000 1.048 16 K CA 0.849 57.209 56.287 0.121 0.000 0.966 16 K CB 0.522 33.059 32.500 0.063 0.000 0.754 16 K HN 0.712 nan 8.250 nan 0.000 0.466 17 Q N -1.862 117.986 119.800 0.080 0.000 2.702 17 Q HA 0.409 4.741 4.340 -0.013 0.000 0.289 17 Q C -1.616 174.315 176.000 -0.115 0.000 0.923 17 Q CA -1.106 54.749 55.803 0.085 0.000 0.787 17 Q CB 1.711 30.490 28.738 0.068 0.000 1.476 17 Q HN -0.124 nan 8.270 nan 0.000 0.402 18 V N 0.491 120.365 119.914 -0.067 0.000 3.007 18 V HA 0.472 4.584 4.120 -0.013 0.000 0.311 18 V C -1.227 174.850 176.094 -0.029 0.000 1.120 18 V CA -0.504 61.713 62.300 -0.137 0.000 0.980 18 V CB 2.440 34.085 31.823 -0.296 0.000 1.033 18 V HN 0.782 nan 8.190 nan 0.000 0.429 19 Q N 2.388 122.168 119.800 -0.034 0.000 2.351 19 Q HA 0.742 5.074 4.340 -0.013 0.000 0.273 19 Q C -1.661 174.332 176.000 -0.012 0.000 1.077 19 Q CA -0.919 54.876 55.803 -0.015 0.000 0.843 19 Q CB 3.059 31.784 28.738 -0.021 0.000 1.367 19 Q HN 0.475 nan 8.270 nan 0.000 0.449 20 L N 0.623 121.844 121.223 -0.003 0.000 2.439 20 L HA 0.667 4.999 4.340 -0.013 0.000 0.270 20 L C -1.526 175.349 176.870 0.008 0.000 0.972 20 L CA -0.286 54.556 54.840 0.002 0.000 0.836 20 L CB 1.732 43.795 42.059 0.007 0.000 1.255 20 L HN 0.740 nan 8.230 nan 0.000 0.404 21 A N 4.639 127.463 122.820 0.008 0.000 2.363 21 A HA 0.707 5.019 4.320 -0.013 0.000 0.270 21 A C -0.793 176.808 177.584 0.029 0.000 1.121 21 A CA -0.358 51.686 52.037 0.012 0.000 0.800 21 A CB 0.678 19.682 19.000 0.007 0.000 1.052 21 A HN 0.609 nan 8.150 nan 0.000 0.493 22 V N 2.858 122.804 119.914 0.053 0.000 2.444 22 V HA 0.639 4.751 4.120 -0.013 0.000 0.294 22 V C 0.273 176.409 176.094 0.069 0.000 1.022 22 V CA -0.061 62.286 62.300 0.079 0.000 0.850 22 V CB 1.541 33.475 31.823 0.186 0.000 0.992 22 V HN 1.139 nan 8.190 nan 0.000 0.426 23 T N 0.969 115.544 114.554 0.034 0.000 2.907 23 T HA 0.683 5.025 4.350 -0.013 0.000 0.292 23 T C -0.821 173.887 174.700 0.014 0.000 1.043 23 T CA -0.834 61.286 62.100 0.033 0.000 1.003 23 T CB 2.227 71.108 68.868 0.022 0.000 1.084 23 T HN 0.521 nan 8.240 nan 0.000 0.483 24 N N 0.966 119.689 118.700 0.038 0.000 2.410 24 N HA 0.302 5.034 4.740 -0.013 0.000 0.287 24 N C 0.338 175.883 175.510 0.059 0.000 1.044 24 N CA -0.808 52.269 53.050 0.045 0.000 0.881 24 N CB 1.622 40.170 38.487 0.101 0.000 1.405 24 N HN 0.744 nan 8.380 nan 0.000 0.490 25 N N 1.601 120.332 118.700 0.052 0.000 2.373 25 N HA -0.014 4.718 4.740 -0.013 0.000 0.181 25 N C -0.672 174.872 175.510 0.056 0.000 1.082 25 N CA 0.134 53.212 53.050 0.046 0.000 0.885 25 N CB 0.157 38.664 38.487 0.033 0.000 0.977 25 N HN 0.469 nan 8.380 nan 0.000 0.462 26 D N 1.175 121.623 120.400 0.080 0.000 2.359 26 D HA 0.077 4.709 4.640 -0.013 0.000 0.230 26 D C 0.308 176.650 176.300 0.071 0.000 1.118 26 D CA -0.383 53.663 54.000 0.076 0.000 0.844 26 D CB 1.119 41.975 40.800 0.094 0.000 1.059 26 D HN -0.080 nan 8.370 nan 0.000 0.493 27 D N 3.383 123.812 120.400 0.047 0.000 2.182 27 D HA -0.199 4.433 4.640 -0.013 0.000 0.201 27 D C 1.595 177.910 176.300 0.026 0.000 0.986 27 D CA 1.463 55.485 54.000 0.036 0.000 0.847 27 D CB 0.449 41.265 40.800 0.026 0.000 0.942 27 D HN 0.527 nan 8.370 nan 0.000 0.467 28 K N -0.188 120.223 120.400 0.019 0.000 2.361 28 K HA 0.139 4.451 4.320 -0.013 0.000 0.196 28 K C 1.223 177.808 176.600 -0.024 0.000 1.039 28 K CA 0.518 56.804 56.287 -0.002 0.000 1.001 28 K CB -0.149 32.348 32.500 -0.005 0.000 0.795 28 K HN 0.267 nan 8.250 nan 0.000 0.495 29 S N -0.280 115.409 115.700 -0.019 0.000 2.651 29 S HA 0.710 5.172 4.470 -0.013 0.000 0.291 29 S C -0.280 174.250 174.600 -0.116 0.000 1.141 29 S CA -0.692 57.440 58.200 -0.114 0.000 1.027 29 S CB 1.920 65.017 63.200 -0.171 0.000 1.043 29 S HN 0.197 nan 8.310 nan 0.000 0.530 30 S N 0.444 115.967 115.700 -0.295 0.000 2.536 30 S HA 0.723 5.185 4.470 -0.013 0.000 0.287 30 S C -1.735 172.622 174.600 -0.405 0.000 1.101 30 S CA -0.550 57.537 58.200 -0.189 0.000 0.950 30 S CB 0.725 63.863 63.200 -0.102 0.000 1.056 30 S HN 0.637 nan 8.310 nan 0.000 0.481 31 Y N 0.787 121.078 120.300 -0.016 0.000 2.553 31 Y HA 0.544 5.089 4.550 -0.009 0.000 0.347 31 Y C -0.542 175.311 175.900 -0.078 0.000 1.019 31 Y CA -0.885 57.190 58.100 -0.041 0.000 1.032 31 Y CB 1.258 39.686 38.460 -0.053 0.000 1.284 31 Y HN 0.408 nan 8.280 nan 0.000 0.466 32 L N 4.054 125.327 121.223 0.084 0.000 2.309 32 L HA 0.544 4.876 4.340 -0.013 0.000 0.282 32 L C -1.181 175.624 176.870 -0.109 0.000 1.036 32 L CA -0.797 54.026 54.840 -0.027 0.000 0.806 32 L CB 1.042 43.100 42.059 -0.002 0.000 1.220 32 L HN 0.502 nan 8.230 nan 0.000 0.429 33 I N 4.042 124.410 120.570 -0.337 0.000 2.418 33 I HA 0.344 4.506 4.170 -0.013 0.000 0.287 33 I C -0.338 175.626 176.117 -0.256 0.000 1.008 33 I CA -0.343 60.693 61.300 -0.439 0.000 1.104 33 I CB 1.708 39.068 38.000 -1.066 0.000 1.264 33 I HN 0.657 nan 8.210 nan 0.000 0.438 34 Q N 4.535 124.316 119.800 -0.032 0.000 2.337 34 Q HA 0.705 5.037 4.340 -0.013 0.000 0.266 34 Q C -1.385 174.756 176.000 0.235 0.000 1.023 34 Q CA -0.342 55.543 55.803 0.136 0.000 0.829 34 Q CB 2.070 30.931 28.738 0.204 0.000 1.306 34 Q HN 0.742 nan 8.270 nan 0.000 0.449 35 S N 2.473 118.357 115.700 0.307 0.000 2.588 35 S HA 0.814 5.276 4.470 -0.013 0.000 0.275 35 S C -1.682 173.176 174.600 0.428 0.000 1.130 35 S CA -0.751 57.586 58.200 0.228 0.000 0.855 35 S CB 0.944 64.224 63.200 0.134 0.000 1.116 35 S HN 0.757 nan 8.310 nan 0.000 0.472 36 W N 0.129 121.476 121.300 0.079 0.000 2.937 36 W HA 0.784 5.435 4.660 -0.015 0.000 0.360 36 W C -2.390 174.191 176.519 0.104 0.000 1.215 36 W CA -0.987 56.409 57.345 0.084 0.000 1.183 36 W CB 0.406 29.909 29.460 0.072 0.000 1.458 36 W HN 0.389 nan 8.180 nan 0.000 0.574 37 I N 1.957 122.708 120.570 0.302 0.000 2.441 37 I HA 0.410 4.572 4.170 -0.013 0.000 0.295 37 I C -0.354 175.988 176.117 0.374 0.000 0.994 37 I CA -1.076 60.361 61.300 0.228 0.000 1.144 37 I CB 1.357 39.486 38.000 0.214 0.000 1.314 37 I HN 0.638 nan 8.210 nan 0.000 0.445 38 E N 3.522 123.935 120.200 0.354 0.000 2.244 38 E HA 0.311 4.653 4.350 -0.013 0.000 0.266 38 E C -0.621 176.224 176.600 0.409 0.000 0.914 38 E CA -0.801 55.827 56.400 0.381 0.000 0.794 38 E CB 1.941 31.845 29.700 0.339 0.000 1.210 38 E HN 0.623 nan 8.360 nan 0.000 0.414 39 N N 0.272 119.147 118.700 0.292 0.000 2.366 39 N HA 0.164 4.896 4.740 -0.013 0.000 0.277 39 N C 0.464 176.036 175.510 0.104 0.000 1.275 39 N CA -0.133 52.956 53.050 0.064 0.000 0.964 39 N CB 0.221 38.707 38.487 -0.002 0.000 1.167 39 N HN 0.442 nan 8.380 nan 0.000 0.568 40 A N -1.124 121.655 122.820 -0.069 0.000 2.168 40 A HA -0.056 4.256 4.320 -0.013 0.000 0.215 40 A C 1.163 178.822 177.584 0.125 0.000 1.152 40 A CA 0.886 52.996 52.037 0.121 0.000 0.716 40 A CB -0.667 18.322 19.000 -0.018 0.000 0.794 40 A HN 0.712 nan 8.150 nan 0.000 0.465 41 E N -1.299 118.939 120.200 0.064 0.000 2.489 41 E HA 0.302 4.644 4.350 -0.013 0.000 0.193 41 E C 1.246 177.877 176.600 0.052 0.000 1.057 41 E CA 0.720 57.151 56.400 0.051 0.000 0.866 41 E CB -0.049 29.672 29.700 0.033 0.000 0.916 41 E HN 0.677 nan 8.360 nan 0.000 0.500 42 G N 0.227 109.073 108.800 0.077 0.000 2.175 42 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.244 42 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.244 42 G C 0.156 175.114 174.900 0.096 0.000 0.982 42 G CA -0.061 45.071 45.100 0.054 0.000 0.641 42 G HN 0.028 nan 8.290 nan 0.000 0.527 43 K N 0.816 121.283 120.400 0.112 0.000 2.098 43 K HA 0.471 4.783 4.320 -0.013 0.000 0.258 43 K C 0.672 177.378 176.600 0.177 0.000 0.973 43 K CA -0.690 55.667 56.287 0.117 0.000 0.898 43 K CB 1.053 33.603 32.500 0.084 0.000 1.057 43 K HN 0.320 nan 8.250 nan 0.000 0.447 44 K N 1.441 121.940 120.400 0.165 0.000 2.448 44 K HA 0.013 4.325 4.320 -0.013 0.000 0.278 44 K C -0.040 176.670 176.600 0.183 0.000 1.009 44 K CA 0.453 56.863 56.287 0.206 0.000 0.995 44 K CB 0.362 32.931 32.500 0.114 0.000 0.917 44 K HN 0.457 nan 8.250 nan 0.000 0.481 45 D N 0.584 121.123 120.400 0.231 0.000 2.819 45 D HA 0.283 4.916 4.640 -0.013 0.000 0.232 45 D C -0.597 175.798 176.300 0.160 0.000 1.160 45 D CA -0.501 53.624 54.000 0.209 0.000 0.858 45 D CB 2.013 43.012 40.800 0.331 0.000 1.610 45 D HN 0.478 nan 8.370 nan 0.000 0.481 46 A N 3.322 126.194 122.820 0.087 0.000 2.308 46 A HA 0.107 4.420 4.320 -0.013 0.000 0.217 46 A C 1.609 179.154 177.584 -0.066 0.000 1.216 46 A CA -0.006 52.047 52.037 0.026 0.000 0.864 46 A CB -0.009 18.994 19.000 0.006 0.000 0.902 46 A HN 0.558 nan 8.150 nan 0.000 0.499 47 R N -1.300 119.142 120.500 -0.096 0.000 2.241 47 R HA 0.029 4.361 4.340 -0.013 0.000 0.224 47 R C -0.802 175.021 176.300 -0.794 0.000 1.101 47 R CA 0.692 56.566 56.100 -0.378 0.000 0.995 47 R CB -0.116 29.983 30.300 -0.335 0.000 0.870 47 R HN 0.485 nan 8.270 nan 0.000 0.463 48 F N -0.716 119.049 119.950 -0.309 0.000 2.529 48 F HA 0.333 4.852 4.527 -0.013 0.000 0.320 48 F C -0.150 175.568 175.800 -0.136 0.000 1.118 48 F CA -1.089 56.724 58.000 -0.312 0.000 0.915 48 F CB 1.755 40.495 39.000 -0.434 0.000 1.161 48 F HN -0.398 nan 8.300 nan 0.000 0.445 49 V N 4.670 124.624 119.914 0.068 0.000 2.547 49 V HA 0.483 4.595 4.120 -0.013 0.000 0.299 49 V C -0.487 175.674 176.094 0.112 0.000 1.040 49 V CA -0.860 61.486 62.300 0.077 0.000 0.913 49 V CB 2.122 33.968 31.823 0.037 0.000 0.992 49 V HN 0.660 nan 8.190 nan 0.000 0.449 50 I N 3.359 123.999 120.570 0.116 0.000 2.465 50 I HA 0.713 4.875 4.170 -0.013 0.000 0.291 50 I C -0.548 175.636 176.117 0.111 0.000 1.014 50 I CA 0.234 61.602 61.300 0.114 0.000 1.093 50 I CB 2.062 40.130 38.000 0.114 0.000 1.267 50 I HN 0.729 nan 8.210 nan 0.000 0.431 51 T N 7.374 121.982 114.554 0.090 0.000 2.916 51 T HA 0.617 4.959 4.350 -0.013 0.000 0.305 51 T C -2.909 171.816 174.700 0.042 0.000 1.119 51 T CA -1.580 60.568 62.100 0.080 0.000 1.008 51 T CB 1.911 70.814 68.868 0.058 0.000 1.129 51 T HN 0.411 nan 8.240 nan 0.000 0.480 52 P HA 0.339 nan 4.420 nan 0.000 0.279 52 P C -2.264 175.169 177.300 0.222 0.000 1.239 52 P CA -1.575 61.595 63.100 0.117 0.000 0.789 52 P CB 0.593 32.364 31.700 0.118 0.000 0.933 53 P HA 0.058 nan 4.420 nan 0.000 0.225 53 P C 0.047 177.479 177.300 0.221 0.000 1.156 53 P CA 0.934 64.156 63.100 0.204 0.000 0.787 53 P CB 0.347 32.143 31.700 0.160 0.000 0.802 54 L N -0.074 121.288 121.223 0.231 0.000 2.543 54 L HA 0.537 4.869 4.340 -0.013 0.000 0.265 54 L C -1.418 175.611 176.870 0.265 0.000 0.945 54 L CA -1.065 53.882 54.840 0.177 0.000 0.869 54 L CB 1.323 43.449 42.059 0.112 0.000 1.294 54 L HN -0.107 nan 8.230 nan 0.000 0.405 55 F N 1.451 121.443 119.950 0.070 0.000 2.662 55 F HA 0.891 5.411 4.527 -0.013 0.000 0.312 55 F C -0.747 175.094 175.800 0.069 0.000 1.113 55 F CA -0.745 57.291 58.000 0.060 0.000 0.951 55 F CB 1.307 40.339 39.000 0.053 0.000 1.344 55 F HN 0.442 nan 8.300 nan 0.000 0.462 56 S N 2.021 117.845 115.700 0.206 0.000 2.578 56 S HA 0.672 5.134 4.470 -0.013 0.000 0.283 56 S C -0.721 174.012 174.600 0.222 0.000 1.195 56 S CA -0.735 57.531 58.200 0.110 0.000 1.050 56 S CB 1.697 64.952 63.200 0.092 0.000 1.012 56 S HN 0.941 nan 8.310 nan 0.000 0.511 57 M N 2.575 122.266 119.600 0.152 0.000 2.022 57 M HA 0.304 4.776 4.480 -0.013 0.000 0.298 57 M C -1.362 175.040 176.300 0.169 0.000 0.909 57 M CA -0.208 55.220 55.300 0.213 0.000 0.914 57 M CB 1.165 33.894 32.600 0.216 0.000 1.486 57 M HN 0.759 nan 8.290 nan 0.000 0.415 58 Q N 3.972 123.850 119.800 0.131 0.000 2.431 58 Q HA 0.630 4.962 4.340 -0.013 0.000 0.249 58 Q C 0.258 176.307 176.000 0.083 0.000 1.025 58 Q CA -0.129 55.726 55.803 0.087 0.000 0.835 58 Q CB 1.684 30.459 28.738 0.061 0.000 1.207 58 Q HN 1.043 nan 8.270 nan 0.000 0.490 59 G N 2.328 111.180 108.800 0.087 0.000 2.660 59 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.215 59 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.215 59 G C -0.788 174.164 174.900 0.087 0.000 1.345 59 G CA -1.018 44.127 45.100 0.074 0.000 0.877 59 G HN 0.517 nan 8.290 nan 0.000 0.549 60 K N 1.396 121.835 120.400 0.065 0.000 2.430 60 K HA 0.478 4.790 4.320 -0.013 0.000 0.280 60 K C 0.557 177.192 176.600 0.059 0.000 1.063 60 K CA 1.357 57.680 56.287 0.059 0.000 1.071 60 K CB 0.099 32.624 32.500 0.042 0.000 0.899 60 K HN 1.044 nan 8.250 nan 0.000 0.473 61 K N 2.573 123.013 120.400 0.066 0.000 2.597 61 K HA 0.282 4.594 4.320 -0.013 0.000 0.282 61 K C -1.576 175.061 176.600 0.062 0.000 0.975 61 K CA -0.918 55.408 56.287 0.065 0.000 0.867 61 K CB 1.554 34.107 32.500 0.089 0.000 1.465 61 K HN 0.684 nan 8.250 nan 0.000 0.417 62 E N 1.675 121.902 120.200 0.045 0.000 2.199 62 E HA 0.447 4.789 4.350 -0.013 0.000 0.265 62 E C -1.033 175.579 176.600 0.020 0.000 0.882 62 E CA -0.729 55.692 56.400 0.035 0.000 0.759 62 E CB 1.045 30.755 29.700 0.016 0.000 1.148 62 E HN 0.582 nan 8.360 nan 0.000 0.412 63 N N 1.857 120.570 118.700 0.023 0.000 2.380 63 N HA 0.436 5.168 4.740 -0.013 0.000 0.290 63 N C -1.367 174.090 175.510 -0.088 0.000 1.236 63 N CA -0.557 52.447 53.050 -0.078 0.000 0.780 63 N CB 2.339 40.737 38.487 -0.148 0.000 1.438 63 N HN 0.354 nan 8.380 nan 0.000 0.491 64 T N 1.133 115.593 114.554 -0.158 0.000 2.824 64 T HA 0.482 4.824 4.350 -0.013 0.000 0.282 64 T C 0.056 174.678 174.700 -0.130 0.000 0.993 64 T CA -0.492 61.549 62.100 -0.100 0.000 0.967 64 T CB 1.153 69.974 68.868 -0.078 0.000 0.960 64 T HN 0.170 nan 8.240 nan 0.000 0.441 65 L N 3.281 124.477 121.223 -0.045 0.000 2.307 65 L HA 0.553 4.885 4.340 -0.013 0.000 0.282 65 L C 0.543 177.415 176.870 0.003 0.000 1.051 65 L CA -0.727 54.107 54.840 -0.009 0.000 0.804 65 L CB 1.008 43.106 42.059 0.065 0.000 1.197 65 L HN 0.377 nan 8.230 nan 0.000 0.431 66 R N 3.674 124.182 120.500 0.013 0.000 2.407 66 R HA 0.630 4.962 4.340 -0.013 0.000 0.303 66 R C -0.960 175.388 176.300 0.080 0.000 0.981 66 R CA -0.472 55.650 56.100 0.037 0.000 0.905 66 R CB 1.583 31.901 30.300 0.030 0.000 1.099 66 R HN 0.497 nan 8.270 nan 0.000 0.459 67 I N 4.499 125.140 120.570 0.119 0.000 2.362 67 I HA 0.335 4.497 4.170 -0.013 0.000 0.289 67 I C -0.609 175.704 176.117 0.327 0.000 0.994 67 I CA -0.657 60.757 61.300 0.189 0.000 1.158 67 I CB 1.437 39.536 38.000 0.167 0.000 1.315 67 I HN 0.384 nan 8.210 nan 0.000 0.451 68 I N 5.139 125.868 120.570 0.264 0.000 2.433 68 I HA 0.212 4.374 4.170 -0.013 0.000 0.292 68 I C -0.090 176.082 176.117 0.092 0.000 1.001 68 I CA -0.486 60.959 61.300 0.241 0.000 1.119 68 I CB 1.621 39.691 38.000 0.115 0.000 1.289 68 I HN 0.455 nan 8.210 nan 0.000 0.438 69 D N 5.501 125.894 120.400 -0.010 0.000 2.358 69 D HA 0.334 4.966 4.640 -0.013 0.000 0.258 69 D C 0.196 176.275 176.300 -0.369 0.000 1.223 69 D CA 0.036 53.752 54.000 -0.473 0.000 0.886 69 D CB 1.320 41.912 40.800 -0.346 0.000 1.120 69 D HN 0.630 nan 8.370 nan 0.000 0.482 70 A N 3.004 125.486 122.820 -0.563 0.000 2.589 70 A HA 0.123 4.435 4.320 -0.013 0.000 0.283 70 A C 1.661 178.991 177.584 -0.424 0.000 1.187 70 A CA 0.314 52.139 52.037 -0.355 0.000 0.957 70 A CB -0.399 18.454 19.000 -0.246 0.000 1.175 70 A HN 0.618 nan 8.150 nan 0.000 0.532 71 T N -2.586 111.595 114.554 -0.622 0.000 2.803 71 T HA -0.076 4.267 4.350 -0.013 0.000 0.269 71 T C 1.217 175.738 174.700 -0.297 0.000 1.052 71 T CA 1.769 63.536 62.100 -0.556 0.000 1.136 71 T CB -1.456 67.010 68.868 -0.670 0.000 0.864 71 T HN 1.898 nan 8.240 nan 0.000 0.467 72 N N 0.350 118.916 118.700 -0.224 0.000 2.671 72 N HA 0.016 4.748 4.740 -0.013 0.000 0.261 72 N C 1.472 176.922 175.510 -0.100 0.000 1.053 72 N CA 1.032 54.003 53.050 -0.131 0.000 0.732 72 N CB -2.369 36.051 38.487 -0.111 0.000 0.887 72 N HN 2.016 nan 8.380 nan 0.000 0.546 73 G N -2.812 105.934 108.800 -0.089 0.000 2.225 73 G HA2 0.062 4.014 3.960 -0.013 0.000 0.272 73 G HA3 0.062 4.014 3.960 -0.013 0.000 0.272 73 G C 0.827 175.700 174.900 -0.045 0.000 0.996 73 G CA 2.079 47.150 45.100 -0.049 0.000 0.710 73 G HN 2.480 nan 8.290 nan 0.000 0.522 74 Q N -0.534 119.220 119.800 -0.076 0.000 2.242 74 Q HA 0.752 5.084 4.340 -0.013 0.000 0.246 74 Q C 0.721 176.699 176.000 -0.037 0.000 0.883 74 Q CA 0.582 56.355 55.803 -0.050 0.000 0.984 74 Q CB -0.176 28.527 28.738 -0.058 0.000 1.096 74 Q HN 0.619 nan 8.270 nan 0.000 0.452 75 M N 1.364 120.947 119.600 -0.028 0.000 2.465 75 M HA 0.487 4.959 4.480 -0.013 0.000 0.316 75 M C -2.636 173.715 176.300 0.086 0.000 1.121 75 M CA -2.284 53.029 55.300 0.022 0.000 0.934 75 M CB 1.688 34.266 32.600 -0.036 0.000 1.692 75 M HN -0.006 nan 8.290 nan 0.000 0.444 76 P HA 0.030 nan 4.420 nan 0.000 0.263 76 P C -0.301 177.071 177.300 0.120 0.000 1.175 76 P CA 0.411 63.564 63.100 0.088 0.000 0.761 76 P CB 0.533 32.278 31.700 0.076 0.000 0.794 77 E N 0.873 121.121 120.200 0.079 0.000 2.498 77 E HA -0.029 4.313 4.350 -0.013 0.000 0.203 77 E C 0.367 176.984 176.600 0.029 0.000 1.013 77 E CA 0.118 56.564 56.400 0.077 0.000 0.927 77 E CB 0.246 29.980 29.700 0.057 0.000 1.012 77 E HN 0.573 nan 8.360 nan 0.000 0.482 78 D N 1.051 121.458 120.400 0.012 0.000 2.440 78 D HA 0.020 4.652 4.640 -0.013 0.000 0.216 78 D C 0.432 176.689 176.300 -0.073 0.000 1.150 78 D CA -0.172 53.809 54.000 -0.031 0.000 0.832 78 D CB 0.268 41.056 40.800 -0.021 0.000 0.992 78 D HN 0.099 nan 8.370 nan 0.000 0.502 79 R N -1.236 119.232 120.500 -0.054 0.000 2.728 79 R HA 0.404 4.736 4.340 -0.013 0.000 0.274 79 R C -1.139 175.151 176.300 -0.017 0.000 1.030 79 R CA -0.862 55.175 56.100 -0.105 0.000 0.876 79 R CB 0.931 31.174 30.300 -0.094 0.000 1.259 79 R HN -0.220 nan 8.270 nan 0.000 0.468 80 E N 0.814 121.015 120.200 0.002 0.000 2.371 80 E HA 0.289 4.631 4.350 -0.013 0.000 0.257 80 E C -0.607 176.191 176.600 0.330 0.000 1.134 80 E CA -0.299 56.207 56.400 0.178 0.000 0.919 80 E CB 1.347 31.224 29.700 0.295 0.000 1.025 80 E HN 0.392 nan 8.360 nan 0.000 0.438 81 S N 0.824 116.736 115.700 0.354 0.000 2.568 81 S HA 0.435 4.897 4.470 -0.013 0.000 0.302 81 S C -1.169 173.469 174.600 0.063 0.000 1.082 81 S CA -0.730 57.633 58.200 0.272 0.000 1.009 81 S CB 1.132 64.531 63.200 0.331 0.000 1.069 81 S HN 0.307 nan 8.310 nan 0.000 0.500 82 L N 3.125 124.180 121.223 -0.279 0.000 2.296 82 L HA 0.732 5.064 4.340 -0.013 0.000 0.286 82 L C -1.709 174.775 176.870 -0.644 0.000 1.023 82 L CA 0.001 54.501 54.840 -0.567 0.000 0.812 82 L CB 0.083 41.615 42.059 -0.879 0.000 1.223 82 L HN 0.549 nan 8.230 nan 0.000 0.421 83 F N 2.834 122.503 119.950 -0.470 0.000 2.654 83 F HA 0.667 5.186 4.527 -0.014 0.000 0.334 83 F C -1.043 174.414 175.800 -0.573 0.000 1.078 83 F CA -0.287 57.510 58.000 -0.338 0.000 0.986 83 F CB 1.546 40.415 39.000 -0.218 0.000 1.362 83 F HN 0.346 nan 8.300 nan 0.000 0.498 84 W N 0.562 121.917 121.300 0.091 0.000 2.839 84 W HA 0.704 5.356 4.660 -0.013 0.000 0.334 84 W C -1.575 174.905 176.519 -0.065 0.000 1.064 84 W CA -0.866 56.467 57.345 -0.021 0.000 1.236 84 W CB 1.628 31.061 29.460 -0.045 0.000 1.405 84 W HN 0.063 nan 8.180 nan 0.000 0.478 85 V N 3.866 123.837 119.914 0.095 0.000 2.383 85 V HA 0.306 4.418 4.120 -0.013 0.000 0.275 85 V C -0.447 175.544 176.094 -0.171 0.000 1.036 85 V CA -0.784 61.485 62.300 -0.052 0.000 0.889 85 V CB 0.804 32.593 31.823 -0.057 0.000 0.985 85 V HN 0.470 nan 8.190 nan 0.000 0.459 86 N N 3.227 121.646 118.700 -0.469 0.000 2.400 86 N HA 0.690 5.422 4.740 -0.013 0.000 0.288 86 N C -1.049 174.027 175.510 -0.723 0.000 1.024 86 N CA -0.339 52.232 53.050 -0.798 0.000 0.894 86 N CB 2.156 39.584 38.487 -1.765 0.000 1.173 86 N HN 0.434 nan 8.380 nan 0.000 0.487 87 V N 1.483 121.140 119.914 -0.428 0.000 2.709 87 V HA 0.508 4.620 4.120 -0.013 0.000 0.308 87 V C -0.404 175.605 176.094 -0.142 0.000 1.062 87 V CA -0.843 61.323 62.300 -0.222 0.000 0.901 87 V CB 1.876 33.634 31.823 -0.109 0.000 1.003 87 V HN 0.587 nan 8.190 nan 0.000 0.425 88 K N 3.164 123.546 120.400 -0.030 0.000 2.443 88 K HA 0.843 5.155 4.320 -0.013 0.000 0.252 88 K C -1.027 175.583 176.600 0.016 0.000 0.933 88 K CA -0.482 55.828 56.287 0.038 0.000 0.792 88 K CB 2.171 34.788 32.500 0.195 0.000 1.185 88 K HN 0.869 nan 8.250 nan 0.000 0.425 89 A N 5.262 128.081 122.820 -0.001 0.000 2.288 89 A HA 0.595 4.907 4.320 -0.013 0.000 0.320 89 A C -0.762 176.902 177.584 0.133 0.000 1.217 89 A CA -0.846 51.191 52.037 -0.001 0.000 0.840 89 A CB 0.227 19.128 19.000 -0.166 0.000 1.179 89 A HN 0.714 nan 8.150 nan 0.000 0.504 90 I N 4.684 125.359 120.570 0.176 0.000 2.354 90 I HA 0.322 4.484 4.170 -0.013 0.000 0.286 90 I C -2.146 174.081 176.117 0.184 0.000 1.007 90 I CA -2.088 59.312 61.300 0.167 0.000 1.167 90 I CB 1.993 40.050 38.000 0.095 0.000 1.320 90 I HN 0.435 nan 8.210 nan 0.000 0.458 91 P HA 0.101 nan 4.420 nan 0.000 0.271 91 P C -0.452 176.765 177.300 -0.137 0.000 1.216 91 P CA -0.294 62.718 63.100 -0.146 0.000 0.776 91 P CB 0.902 32.538 31.700 -0.107 0.000 0.881 92 A N 4.522 127.203 122.820 -0.230 0.000 2.451 92 A HA 0.474 4.786 4.320 -0.013 0.000 0.266 92 A C 0.260 177.769 177.584 -0.125 0.000 1.119 92 A CA 0.137 52.092 52.037 -0.137 0.000 0.786 92 A CB -0.555 18.366 19.000 -0.132 0.000 1.061 92 A HN 0.601 nan 8.150 nan 0.000 0.503 105 F N 1.406 121.372 119.950 0.026 0.000 2.750 105 F HA 0.728 5.254 4.527 -0.002 0.000 0.297 105 F C 1.222 177.053 175.800 0.051 0.000 1.138 105 F CA -0.322 57.698 58.000 0.034 0.000 1.346 105 F CB 0.982 39.998 39.000 0.028 0.000 0.965 105 F HN 0.442 nan 8.300 nan 0.000 0.514 106 A N 0.992 123.889 122.820 0.129 0.000 2.332 106 A HA 0.618 4.930 4.320 -0.013 0.000 0.258 106 A C -0.039 177.599 177.584 0.091 0.000 1.087 106 A CA -0.200 51.908 52.037 0.118 0.000 0.802 106 A CB 0.322 19.375 19.000 0.089 0.000 1.042 106 A HN 0.314 nan 8.150 nan 0.000 0.489 107 I N 1.830 122.447 120.570 0.078 0.000 2.382 107 I HA 0.381 4.543 4.170 -0.013 0.000 0.286 107 I C -0.985 175.137 176.117 0.008 0.000 1.002 107 I CA -0.578 60.743 61.300 0.035 0.000 1.135 107 I CB 1.575 39.581 38.000 0.011 0.000 1.288 107 I HN 0.230 nan 8.210 nan 0.000 0.448 108 V N 4.924 124.838 119.914 0.000 0.000 2.588 108 V HA 0.513 4.626 4.120 -0.013 0.000 0.304 108 V C -0.141 175.929 176.094 -0.040 0.000 1.042 108 V CA -0.302 61.989 62.300 -0.015 0.000 0.877 108 V CB 2.001 33.831 31.823 0.012 0.000 0.996 108 V HN 0.787 nan 8.190 nan 0.000 0.425 109 S N 3.842 119.501 115.700 -0.069 0.000 2.599 109 S HA 0.740 5.202 4.470 -0.013 0.000 0.287 109 S C -0.816 173.730 174.600 -0.089 0.000 1.105 109 S CA -0.923 57.241 58.200 -0.061 0.000 0.899 109 S CB 2.214 65.389 63.200 -0.041 0.000 1.100 109 S HN 0.699 nan 8.310 nan 0.000 0.482 110 R N 1.442 121.916 120.500 -0.044 0.000 2.561 110 R HA 0.675 5.007 4.340 -0.013 0.000 0.297 110 R C -0.934 175.452 176.300 0.144 0.000 0.969 110 R CA -0.568 55.533 56.100 0.001 0.000 0.879 110 R CB 1.406 31.674 30.300 -0.052 0.000 1.178 110 R HN 0.696 nan 8.270 nan 0.000 0.445 111 I N -1.820 118.849 120.570 0.165 0.000 2.828 111 I HA 0.510 4.672 4.170 -0.013 0.000 0.302 111 I C -0.645 175.510 176.117 0.064 0.000 1.101 111 I CA -1.293 60.088 61.300 0.136 0.000 1.031 111 I CB 2.171 40.188 38.000 0.029 0.000 1.231 111 I HN 0.278 nan 8.210 nan 0.000 0.427 112 K N 3.833 124.149 120.400 -0.140 0.000 2.401 112 K HA 0.383 4.695 4.320 -0.013 0.000 0.278 112 K C -0.920 175.494 176.600 -0.311 0.000 1.018 112 K CA -0.410 55.591 56.287 -0.477 0.000 0.981 112 K CB 1.152 33.333 32.500 -0.531 0.000 0.933 112 K HN 0.534 nan 8.250 nan 0.000 0.477 113 L N 4.653 125.666 121.223 -0.349 0.000 2.345 113 L HA 0.320 4.652 4.340 -0.013 0.000 0.274 113 L C -1.446 175.291 176.870 -0.221 0.000 0.999 113 L CA -0.336 54.356 54.840 -0.247 0.000 0.849 113 L CB 0.799 42.702 42.059 -0.259 0.000 1.220 113 L HN 0.508 nan 8.230 nan 0.000 0.422 114 L N 5.772 126.900 121.223 -0.157 0.000 2.262 114 L HA 0.359 4.691 4.340 -0.013 0.000 0.288 114 L C -0.934 175.968 176.870 0.054 0.000 1.035 114 L CA -0.627 54.165 54.840 -0.080 0.000 0.820 114 L CB 0.871 42.876 42.059 -0.090 0.000 1.204 114 L HN 0.585 nan 8.230 nan 0.000 0.424 115 Y N 4.751 125.083 120.300 0.052 0.000 2.365 115 Y HA 0.375 4.917 4.550 -0.013 0.000 0.340 115 Y C -0.053 175.942 175.900 0.158 0.000 1.016 115 Y CA -0.444 57.738 58.100 0.136 0.000 1.196 115 Y CB 0.694 39.298 38.460 0.240 0.000 1.167 115 Y HN 0.492 nan 8.280 nan 0.000 0.509 116 R N 8.631 128.815 120.500 -0.527 0.000 2.320 116 R HA 0.447 4.779 4.340 -0.013 0.000 0.319 116 R C -2.929 173.100 176.300 -0.452 0.000 0.969 116 R CA -2.226 53.678 56.100 -0.326 0.000 0.857 116 R CB 1.001 31.244 30.300 -0.094 0.000 1.160 116 R HN 0.472 nan 8.270 nan 0.000 0.491 117 P HA -0.036 nan 4.420 nan 0.000 0.269 117 P C -0.820 176.436 177.300 -0.075 0.000 1.209 117 P CA -0.069 62.946 63.100 -0.141 0.000 0.776 117 P CB 0.657 32.361 31.700 0.008 0.000 0.876 118 Q N 0.870 120.654 119.800 -0.025 0.000 2.392 118 Q HA 0.341 4.673 4.340 -0.013 0.000 0.262 118 Q C 1.165 177.166 176.000 0.001 0.000 1.003 118 Q CA 0.817 56.618 55.803 -0.004 0.000 0.888 118 Q CB 0.055 28.802 28.738 0.016 0.000 1.260 118 Q HN 0.843 nan 8.270 nan 0.000 0.435 119 G N 1.671 110.474 108.800 0.006 0.000 2.147 119 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.244 119 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.244 119 G C -0.090 174.810 174.900 -0.001 0.000 1.005 119 G CA -0.245 44.859 45.100 0.007 0.000 0.713 119 G HN 0.451 nan 8.290 nan 0.000 0.515 120 L N 0.028 121.246 121.223 -0.009 0.000 2.416 120 L HA 0.249 4.581 4.340 -0.013 0.000 0.272 120 L C 2.106 178.981 176.870 0.009 0.000 1.161 120 L CA -0.608 54.213 54.840 -0.032 0.000 0.845 120 L CB 1.038 43.042 42.059 -0.092 0.000 1.119 120 L HN -0.035 nan 8.230 nan 0.000 0.464 121 V N 3.749 123.664 119.914 0.001 0.000 2.453 121 V HA -0.106 4.006 4.120 -0.013 0.000 0.247 121 V C 0.888 177.008 176.094 0.044 0.000 1.048 121 V CA 1.060 63.371 62.300 0.019 0.000 1.049 121 V CB -0.200 31.628 31.823 0.009 0.000 0.672 121 V HN 0.500 nan 8.190 nan 0.000 0.457 122 I N 2.607 123.218 120.570 0.070 0.000 2.365 122 I HA 0.262 4.424 4.170 -0.013 0.000 0.291 122 I C -2.135 174.107 176.117 0.208 0.000 1.004 122 I CA -1.869 59.502 61.300 0.119 0.000 1.311 122 I CB 1.266 39.346 38.000 0.134 0.000 1.401 122 I HN 0.123 nan 8.210 nan 0.000 0.491 123 P HA 0.220 nan 4.420 nan 0.000 0.277 123 P C -2.294 174.969 177.300 -0.063 0.000 1.240 123 P CA -1.725 61.417 63.100 0.071 0.000 0.798 123 P CB 0.240 31.951 31.700 0.020 0.000 0.979 124 P HA -0.195 nan 4.420 nan 0.000 0.216 124 P C 1.007 178.105 177.300 -0.337 0.000 1.153 124 P CA 1.727 64.469 63.100 -0.596 0.000 0.858 124 P CB -0.084 31.360 31.700 -0.427 0.000 0.789 125 E N -0.471 119.631 120.200 -0.164 0.000 2.268 125 E HA -0.137 4.206 4.350 -0.013 0.000 0.195 125 E C 1.938 178.497 176.600 -0.068 0.000 0.995 125 E CA 0.856 57.199 56.400 -0.095 0.000 0.836 125 E CB -0.697 28.975 29.700 -0.046 0.000 0.763 125 E HN 0.467 nan 8.360 nan 0.000 0.491 126 Q N -0.135 119.630 119.800 -0.058 0.000 2.408 126 Q HA 0.231 4.563 4.340 -0.013 0.000 0.205 126 Q C 1.985 177.979 176.000 -0.011 0.000 0.919 126 Q CA 0.456 56.247 55.803 -0.020 0.000 0.932 126 Q CB 0.245 28.985 28.738 0.003 0.000 1.058 126 Q HN 0.292 nan 8.270 nan 0.000 0.517 127 A N 2.417 125.208 122.820 -0.049 0.000 1.883 127 A HA -0.151 4.161 4.320 -0.013 0.000 0.217 127 A C -0.413 177.182 177.584 0.018 0.000 1.186 127 A CA 1.311 53.342 52.037 -0.011 0.000 0.624 127 A CB -1.478 17.489 19.000 -0.055 0.000 0.822 127 A HN 0.218 nan 8.150 nan 0.000 0.444 128 P HA -0.104 nan 4.420 nan 0.000 0.216 128 P C 1.522 178.937 177.300 0.192 0.000 1.150 128 P CA 1.781 64.961 63.100 0.134 0.000 0.837 128 P CB -0.410 31.378 31.700 0.145 0.000 0.786 129 G N -0.475 108.391 108.800 0.111 0.000 2.744 129 G HA2 -0.150 3.802 3.960 -0.013 0.000 0.211 129 G HA3 -0.150 3.802 3.960 -0.013 0.000 0.211 129 G C 1.174 176.138 174.900 0.107 0.000 1.143 129 G CA 0.164 45.330 45.100 0.110 0.000 0.788 129 G HN 0.308 nan 8.290 nan 0.000 0.534 130 K N 0.011 120.455 120.400 0.073 0.000 2.404 130 K HA 0.257 4.569 4.320 -0.013 0.000 0.194 130 K C 0.423 177.024 176.600 0.001 0.000 1.023 130 K CA -0.332 55.972 56.287 0.029 0.000 1.094 130 K CB 0.297 32.790 32.500 -0.013 0.000 0.841 130 K HN 0.221 nan 8.250 nan 0.000 0.523 131 L N 2.709 123.962 121.223 0.050 0.000 2.540 131 L HA -0.020 4.312 4.340 -0.013 0.000 0.276 131 L C 0.146 177.057 176.870 0.069 0.000 1.212 131 L CA 1.002 55.824 54.840 -0.031 0.000 0.893 131 L CB 0.131 42.169 42.059 -0.035 0.000 1.138 131 L HN 0.190 nan 8.230 nan 0.000 0.491 132 E N 3.793 123.949 120.200 -0.074 0.000 2.176 132 E HA 0.456 4.798 4.350 -0.013 0.000 0.267 132 E C -1.435 175.136 176.600 -0.049 0.000 0.893 132 E CA -0.579 55.880 56.400 0.099 0.000 0.761 132 E CB 1.784 31.593 29.700 0.182 0.000 1.133 132 E HN 0.204 nan 8.360 nan 0.000 0.409 133 F N 0.902 120.891 119.950 0.065 0.000 2.469 133 F HA 0.396 4.915 4.527 -0.013 0.000 0.332 133 F C 0.356 176.185 175.800 0.049 0.000 1.103 133 F CA -0.617 57.412 58.000 0.048 0.000 0.979 133 F CB 2.067 41.089 39.000 0.038 0.000 1.137 133 F HN 0.144 nan 8.300 nan 0.000 0.463 134 T N 1.897 116.558 114.554 0.178 0.000 2.879 134 T HA 0.656 4.998 4.350 -0.013 0.000 0.290 134 T C -0.047 174.712 174.700 0.098 0.000 0.993 134 T CA -0.831 61.335 62.100 0.111 0.000 0.975 134 T CB 1.285 70.186 68.868 0.053 0.000 0.981 134 T HN 0.771 nan 8.240 nan 0.000 0.439 135 R N 2.722 123.272 120.500 0.083 0.000 2.210 135 R HA 0.660 4.993 4.340 -0.013 0.000 0.338 135 R C 0.144 176.469 176.300 0.041 0.000 1.062 135 R CA -0.478 55.661 56.100 0.065 0.000 0.902 135 R CB -0.592 29.741 30.300 0.055 0.000 1.050 135 R HN 0.954 nan 8.270 nan 0.000 0.461 141 T N 3.246 117.816 114.554 0.027 0.000 2.799 141 T HA 0.617 4.959 4.350 -0.013 0.000 0.286 141 T C -0.271 174.367 174.700 -0.104 0.000 0.973 141 T CA -0.475 61.610 62.100 -0.025 0.000 1.035 141 T CB 1.000 69.856 68.868 -0.021 0.000 0.932 141 T HN 0.257 nan 8.240 nan 0.000 0.469 142 L N 3.991 125.098 121.223 -0.194 0.000 2.282 142 L HA 0.562 4.895 4.340 -0.013 0.000 0.288 142 L C -0.702 176.080 176.870 -0.148 0.000 1.033 142 L CA -0.832 53.764 54.840 -0.406 0.000 0.807 142 L CB 0.834 42.589 42.059 -0.507 0.000 1.209 142 L HN 0.567 nan 8.230 nan 0.000 0.423 143 F N 4.148 123.915 119.950 -0.304 0.000 2.482 143 F HA 0.411 4.930 4.527 -0.013 0.000 0.331 143 F C -0.151 175.548 175.800 -0.168 0.000 1.115 143 F CA -1.150 56.739 58.000 -0.184 0.000 0.955 143 F CB 1.443 40.371 39.000 -0.119 0.000 1.136 143 F HN 0.383 nan 8.300 nan 0.000 0.452 144 N N 7.753 126.077 118.700 -0.627 0.000 2.816 144 N HA 0.406 5.139 4.740 -0.013 0.000 0.236 144 N C -2.553 172.490 175.510 -0.778 0.000 1.076 144 N CA -2.605 50.091 53.050 -0.591 0.000 0.902 144 N CB 1.036 39.350 38.487 -0.290 0.000 1.149 144 N HN 0.264 nan 8.380 nan 0.000 0.506 145 P HA 0.091 nan 4.420 nan 0.000 0.249 145 P C -0.495 176.651 177.300 -0.258 0.000 1.593 145 P CA 0.110 62.854 63.100 -0.593 0.000 0.896 145 P CB -0.484 30.947 31.700 -0.447 0.000 1.581 146 T N -3.999 110.431 114.554 -0.206 0.000 2.926 146 T HA 0.536 4.878 4.350 -0.013 0.000 0.289 146 T C -2.574 172.023 174.700 -0.171 0.000 1.054 146 T CA -2.362 59.683 62.100 -0.092 0.000 1.015 146 T CB 2.029 70.952 68.868 0.091 0.000 1.167 146 T HN -0.287 nan 8.240 nan 0.000 0.526 147 P HA 0.225 nan 4.420 nan 0.000 0.257 147 P C -0.868 176.121 177.300 -0.519 0.000 1.325 147 P CA -0.053 62.797 63.100 -0.416 0.000 0.850 147 P CB -0.524 30.889 31.700 -0.477 0.000 1.324 148 Y N -1.168 119.074 120.300 -0.097 0.000 2.457 148 Y HA 0.401 4.943 4.550 -0.013 0.000 0.333 148 Y C 0.589 176.430 175.900 -0.098 0.000 1.119 148 Y CA -1.157 56.916 58.100 -0.045 0.000 1.143 148 Y CB 0.811 39.257 38.460 -0.024 0.000 1.230 148 Y HN -0.216 nan 8.280 nan 0.000 0.469 149 Y N 2.503 122.866 120.300 0.105 0.000 2.365 149 Y HA 0.364 4.907 4.550 -0.013 0.000 0.340 149 Y C -0.344 175.574 175.900 0.031 0.000 1.016 149 Y CA -0.159 57.960 58.100 0.031 0.000 1.196 149 Y CB 0.375 38.828 38.460 -0.012 0.000 1.167 149 Y HN 0.264 nan 8.280 nan 0.000 0.509 150 L N 3.743 125.036 121.223 0.116 0.000 2.322 150 L HA 0.462 4.794 4.340 -0.013 0.000 0.281 150 L C -0.247 176.655 176.870 0.054 0.000 1.014 150 L CA -0.676 54.203 54.840 0.065 0.000 0.815 150 L CB 1.776 43.846 42.059 0.017 0.000 1.247 150 L HN 0.524 nan 8.230 nan 0.000 0.421 151 T N 2.759 117.344 114.554 0.051 0.000 2.733 151 T HA 0.360 4.702 4.350 -0.013 0.000 0.294 151 T C -0.013 174.719 174.700 0.053 0.000 0.956 151 T CA -0.344 61.786 62.100 0.049 0.000 0.987 151 T CB 1.176 70.070 68.868 0.043 0.000 0.920 151 T HN 0.162 nan 8.240 nan 0.000 0.470 152 V N 5.303 125.242 119.914 0.042 0.000 2.394 152 V HA 0.614 4.726 4.120 -0.013 0.000 0.282 152 V C 0.596 176.740 176.094 0.083 0.000 1.031 152 V CA -0.636 61.698 62.300 0.057 0.000 0.881 152 V CB 1.126 32.925 31.823 -0.041 0.000 0.982 152 V HN 1.095 nan 8.190 nan 0.000 0.451 153 T N 0.101 114.730 114.554 0.125 0.000 2.865 153 T HA 0.503 4.845 4.350 -0.013 0.000 0.294 153 T C -0.014 174.764 174.700 0.131 0.000 1.119 153 T CA -0.541 61.621 62.100 0.104 0.000 1.007 153 T CB 1.748 70.663 68.868 0.078 0.000 1.225 153 T HN 0.577 nan 8.240 nan 0.000 0.515 154 D N -0.421 120.036 120.400 0.097 0.000 2.983 154 D HA -0.138 4.494 4.640 -0.013 0.000 0.225 154 D C -0.124 176.247 176.300 0.118 0.000 1.174 154 D CA 0.239 54.291 54.000 0.087 0.000 0.831 154 D CB -0.546 40.297 40.800 0.072 0.000 1.104 154 D HN 0.547 nan 8.370 nan 0.000 0.421 155 L N 0.987 122.297 121.223 0.144 0.000 2.513 155 L HA 0.167 4.499 4.340 -0.013 0.000 0.272 155 L C 0.135 177.068 176.870 0.105 0.000 1.187 155 L CA 0.903 55.845 54.840 0.169 0.000 0.895 155 L CB 0.342 42.494 42.059 0.155 0.000 1.147 155 L HN -0.044 nan 8.230 nan 0.000 0.483 156 K N 4.279 124.730 120.400 0.086 0.000 2.468 156 K HA 0.809 5.121 4.320 -0.013 0.000 0.252 156 K C -1.319 175.288 176.600 0.011 0.000 0.932 156 K CA -0.622 55.689 56.287 0.040 0.000 0.794 156 K CB 2.028 34.541 32.500 0.023 0.000 1.241 156 K HN 0.649 nan 8.250 nan 0.000 0.428 157 A N 2.308 125.133 122.820 0.009 0.000 2.363 157 A HA 0.731 5.043 4.320 -0.013 0.000 0.296 157 A C 0.453 178.035 177.584 -0.004 0.000 1.237 157 A CA 0.180 52.212 52.037 -0.009 0.000 0.773 157 A CB 0.384 19.389 19.000 0.008 0.000 1.153 157 A HN 0.874 nan 8.150 nan 0.000 0.473 158 G N 1.850 110.642 108.800 -0.014 0.000 2.536 158 G HA2 -0.096 3.856 3.960 -0.013 0.000 0.280 158 G HA3 -0.096 3.856 3.960 -0.013 0.000 0.280 158 G C 0.887 175.785 174.900 -0.004 0.000 1.152 158 G CA 0.886 45.981 45.100 -0.008 0.000 0.970 158 G HN 1.927 nan 8.290 nan 0.000 0.549 159 N N 0.281 118.982 118.700 0.001 0.000 2.254 159 N HA 0.611 5.343 4.740 -0.013 0.000 0.190 159 N C 1.106 176.621 175.510 0.008 0.000 1.107 159 N CA 1.906 54.957 53.050 0.003 0.000 0.869 159 N CB -0.032 38.456 38.487 0.002 0.000 0.983 159 N HN 1.683 nan 8.380 nan 0.000 0.487 160 K N 0.788 121.194 120.400 0.011 0.000 2.339 160 K HA 0.563 4.875 4.320 -0.013 0.000 0.286 160 K C -0.008 176.606 176.600 0.022 0.000 1.050 160 K CA -0.329 55.968 56.287 0.016 0.000 0.956 160 K CB 0.015 32.526 32.500 0.018 0.000 0.990 160 K HN 0.365 nan 8.250 nan 0.000 0.475 161 S N 2.314 118.029 115.700 0.024 0.000 2.465 161 S HA 0.489 4.952 4.470 -0.013 0.000 0.279 161 S C 0.129 174.751 174.600 0.037 0.000 1.201 161 S CA -0.546 57.673 58.200 0.031 0.000 1.053 161 S CB -0.137 63.079 63.200 0.028 0.000 0.953 161 S HN 0.516 nan 8.310 nan 0.000 0.488 162 L N 2.031 123.283 121.223 0.048 0.000 2.365 162 L HA 0.526 4.858 4.340 -0.013 0.000 0.267 162 L C 0.828 177.728 176.870 0.051 0.000 1.033 162 L CA -0.962 53.909 54.840 0.051 0.000 0.802 162 L CB 0.605 42.703 42.059 0.067 0.000 1.267 162 L HN 0.477 nan 8.230 nan 0.000 0.457 163 E N 0.823 121.051 120.200 0.046 0.000 2.373 163 E HA 0.101 4.443 4.350 -0.013 0.000 0.263 163 E C -0.717 175.911 176.600 0.047 0.000 1.073 163 E CA -0.579 55.846 56.400 0.042 0.000 0.894 163 E CB 0.807 30.527 29.700 0.034 0.000 1.008 163 E HN 0.389 nan 8.360 nan 0.000 0.420 164 N N 1.103 119.830 118.700 0.046 0.000 2.395 164 N HA 0.009 4.741 4.740 -0.013 0.000 0.246 164 N C -0.108 175.427 175.510 0.041 0.000 1.246 164 N CA 0.588 53.667 53.050 0.048 0.000 0.879 164 N CB 0.899 39.415 38.487 0.048 0.000 1.098 164 N HN 0.329 nan 8.380 nan 0.000 0.444 165 T N 0.094 114.669 114.554 0.035 0.000 2.843 165 T HA 0.542 4.884 4.350 -0.013 0.000 0.302 165 T C -1.280 173.439 174.700 0.032 0.000 1.232 165 T CA -0.736 61.380 62.100 0.028 0.000 1.009 165 T CB 0.940 69.811 68.868 0.006 0.000 1.254 165 T HN 0.397 nan 8.240 nan 0.000 0.504 166 M N 3.880 123.508 119.600 0.046 0.000 2.125 166 M HA 0.617 5.089 4.480 -0.013 0.000 0.321 166 M C -1.587 174.744 176.300 0.052 0.000 0.983 166 M CA -0.685 54.656 55.300 0.068 0.000 0.934 166 M CB 1.000 33.670 32.600 0.116 0.000 1.542 166 M HN 0.394 nan 8.290 nan 0.000 0.424 167 V N 7.366 127.286 119.914 0.010 0.000 2.370 167 V HA 0.511 4.623 4.120 -0.013 0.000 0.279 167 V C -2.084 173.964 176.094 -0.077 0.000 1.029 167 V CA -1.460 60.815 62.300 -0.042 0.000 0.870 167 V CB 0.683 32.442 31.823 -0.106 0.000 0.984 167 V HN 0.700 nan 8.190 nan 0.000 0.451 168 P HA 0.272 nan 4.420 nan 0.000 0.274 168 P C -2.809 174.245 177.300 -0.410 0.000 1.246 168 P CA -2.034 60.813 63.100 -0.421 0.000 0.795 168 P CB -0.139 31.392 31.700 -0.281 0.000 1.006 169 P HA -0.031 nan 4.420 nan 0.000 0.264 169 P C 0.224 177.394 177.300 -0.218 0.000 1.193 169 P CA 0.874 63.754 63.100 -0.367 0.000 0.763 169 P CB -0.156 31.322 31.700 -0.370 0.000 0.810 170 Q N -0.826 118.876 119.800 -0.164 0.000 2.480 170 Q HA -0.169 4.163 4.340 -0.013 0.000 0.265 170 Q C 0.554 176.610 176.000 0.093 0.000 1.072 170 Q CA 1.657 57.438 55.803 -0.037 0.000 1.018 170 Q CB -2.414 26.320 28.738 -0.007 0.000 1.433 170 Q HN 0.759 nan 8.270 nan 0.000 0.513 171 G N -0.388 108.428 108.800 0.027 0.000 2.644 171 G HA2 0.718 4.670 3.960 -0.013 0.000 0.307 171 G HA3 0.718 4.670 3.960 -0.013 0.000 0.307 171 G C -0.620 174.365 174.900 0.142 0.000 1.250 171 G CA -0.761 44.379 45.100 0.067 0.000 0.996 171 G HN -0.020 nan 8.290 nan 0.000 0.489 172 K N -0.808 119.644 120.400 0.086 0.000 2.426 172 K HA 0.711 5.023 4.320 -0.013 0.000 0.251 172 K C -1.657 174.943 176.600 0.000 0.000 0.941 172 K CA -0.780 55.543 56.287 0.059 0.000 0.808 172 K CB 3.031 35.548 32.500 0.028 0.000 1.265 172 K HN 0.282 nan 8.250 nan 0.000 0.432 173 V N 0.883 120.782 119.914 -0.025 0.000 3.049 173 V HA 0.397 4.510 4.120 -0.013 0.000 0.309 173 V C -1.106 174.968 176.094 -0.033 0.000 1.148 173 V CA -0.524 61.759 62.300 -0.028 0.000 0.990 173 V CB 2.770 34.569 31.823 -0.039 0.000 1.039 173 V HN 0.841 nan 8.190 nan 0.000 0.430 174 T N 2.944 117.489 114.554 -0.016 0.000 2.823 174 T HA 0.648 4.990 4.350 -0.013 0.000 0.279 174 T C -0.873 173.829 174.700 0.003 0.000 0.998 174 T CA -0.309 61.787 62.100 -0.008 0.000 0.994 174 T CB 1.582 70.449 68.868 -0.000 0.000 0.960 174 T HN 0.386 nan 8.240 nan 0.000 0.448 175 V N 4.081 124.005 119.914 0.017 0.000 2.409 175 V HA 0.369 4.481 4.120 -0.013 0.000 0.291 175 V C 0.187 176.304 176.094 0.037 0.000 1.020 175 V CA -1.055 61.264 62.300 0.032 0.000 0.848 175 V CB 1.593 33.446 31.823 0.051 0.000 0.990 175 V HN 0.758 nan 8.190 nan 0.000 0.430 176 N N 4.199 122.917 118.700 0.030 0.000 2.518 176 N HA 0.423 5.155 4.740 -0.013 0.000 0.266 176 N C -0.859 174.671 175.510 0.033 0.000 1.196 176 N CA 0.304 53.371 53.050 0.028 0.000 0.947 176 N CB 0.567 39.067 38.487 0.021 0.000 1.098 176 N HN 0.600 nan 8.380 nan 0.000 0.450 177 I N 2.773 123.363 120.570 0.032 0.000 2.730 177 I HA 0.303 4.465 4.170 -0.013 0.000 0.298 177 I C -1.838 174.294 176.117 0.024 0.000 1.089 177 I CA -2.069 59.250 61.300 0.032 0.000 1.041 177 I CB 2.466 40.489 38.000 0.037 0.000 1.235 177 I HN 0.462 nan 8.210 nan 0.000 0.423 178 P HA 0.172 nan 4.420 nan 0.000 0.246 178 P C 0.501 177.811 177.300 0.016 0.000 1.675 178 P CA 0.535 63.645 63.100 0.017 0.000 0.908 178 P CB -0.044 31.665 31.700 0.015 0.000 1.890 179 G N -0.949 107.861 108.800 0.017 0.000 1.801 179 G HA2 0.270 4.222 3.960 -0.013 0.000 0.203 179 G HA3 0.270 4.222 3.960 -0.013 0.000 0.203 179 G C 0.021 174.933 174.900 0.019 0.000 2.274 179 G CA 0.214 45.324 45.100 0.016 0.000 1.481 179 G HN 0.767 nan 8.290 nan 0.000 0.471 186 I N 2.345 122.833 120.570 -0.135 0.000 2.307 186 I HA 0.443 4.606 4.170 -0.013 0.000 0.289 186 I C 0.132 176.144 176.117 -0.175 0.000 1.021 186 I CA -0.101 61.070 61.300 -0.214 0.000 1.224 186 I CB 1.117 38.833 38.000 -0.474 0.000 1.376 186 I HN 0.391 nan 8.210 nan 0.000 0.470 187 T N 2.808 117.318 114.554 -0.074 0.000 2.916 187 T HA 0.834 5.176 4.350 -0.013 0.000 0.292 187 T C -0.796 173.962 174.700 0.095 0.000 1.064 187 T CA -0.731 61.322 62.100 -0.077 0.000 1.011 187 T CB 2.213 71.020 68.868 -0.102 0.000 1.152 187 T HN 0.553 nan 8.240 nan 0.000 0.510 188 Y N -2.189 118.099 120.300 -0.020 0.000 2.810 188 Y HA 0.691 5.233 4.550 -0.013 0.000 0.355 188 Y C -1.731 174.185 175.900 0.026 0.000 1.211 188 Y CA -1.520 56.594 58.100 0.023 0.000 1.112 188 Y CB 0.693 39.202 38.460 0.081 0.000 1.383 188 Y HN 0.798 nan 8.280 nan 0.000 0.458 189 K N 0.567 121.062 120.400 0.160 0.000 2.306 189 K HA 0.805 5.117 4.320 -0.013 0.000 0.236 189 K C -0.909 175.825 176.600 0.222 0.000 1.013 189 K CA -0.747 55.600 56.287 0.102 0.000 0.857 189 K CB 2.329 34.862 32.500 0.056 0.000 1.214 189 K HN 0.892 nan 8.250 nan 0.000 0.449 190 T N -2.547 112.096 114.554 0.149 0.000 2.926 190 T HA 0.553 4.895 4.350 -0.013 0.000 0.289 190 T C -0.103 174.635 174.700 0.065 0.000 1.054 190 T CA -0.921 61.253 62.100 0.123 0.000 1.015 190 T CB 0.784 69.720 68.868 0.113 0.000 1.167 190 T HN 0.298 nan 8.240 nan 0.000 0.526 191 I N 3.327 123.924 120.570 0.045 0.000 2.353 191 I HA 0.317 4.479 4.170 -0.013 0.000 0.293 191 I C 0.341 176.456 176.117 -0.002 0.000 0.992 191 I CA -0.746 60.568 61.300 0.024 0.000 1.268 191 I CB 1.180 39.192 38.000 0.021 0.000 1.387 191 I HN 0.837 nan 8.210 nan 0.000 0.478 192 N N 4.294 122.991 118.700 -0.006 0.000 2.495 192 N HA 0.118 4.850 4.740 -0.013 0.000 0.294 192 N C 0.335 175.765 175.510 -0.133 0.000 1.276 192 N CA -0.428 52.590 53.050 -0.054 0.000 0.973 192 N CB 0.333 38.814 38.487 -0.010 0.000 1.143 192 N HN 0.325 nan 8.380 nan 0.000 0.589 193 D N -1.351 118.878 120.400 -0.284 0.000 2.218 193 D HA -0.136 4.496 4.640 -0.013 0.000 0.204 193 D C 0.652 176.615 176.300 -0.561 0.000 0.976 193 D CA 1.431 55.155 54.000 -0.460 0.000 0.853 193 D CB -0.325 40.079 40.800 -0.659 0.000 0.939 193 D HN 0.572 nan 8.370 nan 0.000 0.481 194 Y N -0.734 119.545 120.300 -0.035 0.000 2.461 194 Y HA 0.327 4.869 4.550 -0.014 0.000 0.277 194 Y C 1.839 177.725 175.900 -0.024 0.000 1.182 194 Y CA 0.083 58.165 58.100 -0.030 0.000 1.276 194 Y CB 0.463 38.906 38.460 -0.028 0.000 1.087 194 Y HN -0.010 nan 8.280 nan 0.000 0.519 195 G N 0.027 108.850 108.800 0.038 0.000 2.141 195 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.242 195 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.242 195 G C 0.243 175.175 174.900 0.054 0.000 0.982 195 G CA -0.064 45.057 45.100 0.035 0.000 0.662 195 G HN 0.625 nan 8.290 nan 0.000 0.527 196 A N -0.370 122.498 122.820 0.079 0.000 2.269 196 A HA 0.848 5.160 4.320 -0.013 0.000 0.319 196 A C 0.489 178.101 177.584 0.047 0.000 1.110 196 A CA -0.582 51.493 52.037 0.063 0.000 0.847 196 A CB 0.826 19.871 19.000 0.075 0.000 1.161 196 A HN 0.740 nan 8.150 nan 0.000 0.497 197 L N 1.435 122.680 121.223 0.036 0.000 2.380 197 L HA 0.287 4.619 4.340 -0.013 0.000 0.273 197 L C 1.285 178.170 176.870 0.025 0.000 1.138 197 L CA -0.327 54.532 54.840 0.031 0.000 0.832 197 L CB 1.231 43.304 42.059 0.024 0.000 1.124 197 L HN 1.028 nan 8.230 nan 0.000 0.454 198 T N -0.509 114.059 114.554 0.022 0.000 2.814 198 T HA 0.265 4.607 4.350 -0.013 0.000 0.284 198 T C 0.010 174.705 174.700 -0.008 0.000 0.998 198 T CA -0.952 61.153 62.100 0.009 0.000 0.935 198 T CB 0.879 69.750 68.868 0.005 0.000 1.167 198 T HN 0.653 nan 8.240 nan 0.000 0.545 199 E N 0.045 120.231 120.200 -0.024 0.000 2.392 199 E HA 0.131 4.473 4.350 -0.013 0.000 0.256 199 E C -0.072 176.484 176.600 -0.073 0.000 1.145 199 E CA -0.886 55.490 56.400 -0.040 0.000 0.929 199 E CB 0.528 30.203 29.700 -0.042 0.000 0.998 199 E HN 0.704 nan 8.360 nan 0.000 0.442 200 Q N 0.968 120.716 119.800 -0.087 0.000 2.364 200 Q HA 0.184 4.516 4.340 -0.013 0.000 0.267 200 Q C -1.246 174.633 176.000 -0.202 0.000 0.999 200 Q CA -0.251 55.466 55.803 -0.142 0.000 0.886 200 Q CB 0.988 29.661 28.738 -0.108 0.000 1.243 200 Q HN 0.440 nan 8.270 nan 0.000 0.415 201 V N 2.361 122.055 119.914 -0.367 0.000 2.735 201 V HA 0.690 4.802 4.120 -0.013 0.000 0.310 201 V C -0.197 175.595 176.094 -0.504 0.000 1.061 201 V CA -0.546 61.494 62.300 -0.432 0.000 0.913 201 V CB 1.731 33.232 31.823 -0.538 0.000 1.005 201 V HN 0.894 nan 8.190 nan 0.000 0.428 202 R N 2.048 122.390 120.500 -0.264 0.000 2.265 202 R HA 0.782 5.114 4.340 -0.013 0.000 0.319 202 R C 0.356 176.621 176.300 -0.059 0.000 1.006 202 R CA 0.058 56.058 56.100 -0.166 0.000 0.880 202 R CB 1.037 31.278 30.300 -0.098 0.000 1.077 202 R HN 1.268 nan 8.270 nan 0.000 0.454 203 G N 0.277 109.079 108.800 0.003 0.000 2.572 203 G HA2 0.428 4.380 3.960 -0.013 0.000 0.261 203 G HA3 0.428 4.380 3.960 -0.013 0.000 0.261 203 G C -0.240 174.743 174.900 0.138 0.000 1.197 203 G CA -0.346 44.872 45.100 0.197 0.000 0.870 203 G HN 0.730 nan 8.290 nan 0.000 0.548 204 V N 1.286 121.355 119.914 0.258 0.000 2.397 204 V HA 0.130 4.242 4.120 -0.013 0.000 0.262 204 V C 0.290 176.531 176.094 0.246 0.000 1.047 204 V CA -0.338 62.080 62.300 0.196 0.000 1.003 204 V CB 0.643 32.570 31.823 0.174 0.000 1.037 204 V HN 0.390 nan 8.190 nan 0.000 0.480 205 V N 6.664 126.668 119.914 0.149 0.000 2.407 205 V HA 0.460 4.572 4.120 -0.013 0.000 0.278 205 V C 0.397 176.560 176.094 0.114 0.000 1.037 205 V CA -0.716 61.670 62.300 0.144 0.000 0.900 205 V CB 1.387 33.249 31.823 0.065 0.000 0.983 205 V HN 0.728 nan 8.190 nan 0.000 0.459 206 K N 0.000 120.474 120.400 0.124 0.000 2.780 206 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 206 K CA 0.000 56.340 56.287 0.088 0.000 0.838 206 K CB 0.000 32.553 32.500 0.088 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543