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_A DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPEGQKQVQL AVTNNDDKSS YLIQSWIENA EGKKDARFVI DATA SEQUENCE TPPLFSMQGK KENTLRIIDA TNGQMPEDRE SLFWVNVKAI PAMDXXXXXX DATA SEQUENCE XXLQFAIVSR IKLLYRPQGL VIPPEQAPGK LEFTREXXXL TLFNPTPYYL DATA SEQUENCE TVTDLKAGNK SLENTMVPPQ GKVTVNIXXX XXGGDITYKT INDYGALTEQ DATA SEQUENCE VRGVV 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.817 174.900 -0.138 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 V N 0.504 120.232 119.914 -0.310 0.000 2.481 2 V HA 0.738 4.854 4.120 -0.008 0.000 0.286 2 V C 0.505 176.511 176.094 -0.146 0.000 1.042 2 V CA 0.238 62.357 62.300 -0.300 0.000 0.928 2 V CB 1.028 32.546 31.823 -0.508 0.000 0.986 2 V HN 1.485 nan 8.190 nan 0.000 0.462 3 A N 5.519 128.287 122.820 -0.086 0.000 2.414 3 A HA 0.837 5.153 4.320 -0.008 0.000 0.306 3 A C -0.939 176.629 177.584 -0.027 0.000 1.054 3 A CA -0.641 51.368 52.037 -0.047 0.000 0.724 3 A CB 1.136 20.120 19.000 -0.027 0.000 1.267 3 A HN 0.750 nan 8.150 nan 0.000 0.418 4 L N 1.614 122.825 121.223 -0.020 0.000 2.399 4 L HA 0.429 4.765 4.340 -0.008 0.000 0.266 4 L C 1.641 178.511 176.870 -0.001 0.000 1.114 4 L CA -0.237 54.599 54.840 -0.006 0.000 0.804 4 L CB 1.264 43.318 42.059 -0.008 0.000 1.146 4 L HN 0.947 nan 8.230 nan 0.000 0.451 5 G N 0.994 109.797 108.800 0.004 0.000 2.848 5 G HA2 0.335 4.291 3.960 -0.008 0.000 0.208 5 G HA3 0.335 4.291 3.960 -0.008 0.000 0.208 5 G C 0.332 175.237 174.900 0.008 0.000 1.152 5 G CA 0.785 45.889 45.100 0.006 0.000 0.789 5 G HN 0.700 nan 8.290 nan 0.000 0.531 6 A N -1.463 121.361 122.820 0.006 0.000 2.599 6 A HA 0.631 4.946 4.320 -0.008 0.000 0.290 6 A C 0.619 178.206 177.584 0.005 0.000 1.101 6 A CA 0.427 52.469 52.037 0.008 0.000 0.674 6 A CB 0.436 19.438 19.000 0.004 0.000 1.277 6 A HN 0.355 nan 8.150 nan 0.000 0.419 7 T N -1.975 112.583 114.554 0.006 0.000 3.023 7 T HA 0.392 4.738 4.350 -0.008 0.000 0.253 7 T C 0.441 175.136 174.700 -0.008 0.000 1.038 7 T CA 0.496 62.600 62.100 0.007 0.000 0.962 7 T CB -0.343 68.534 68.868 0.015 0.000 1.018 7 T HN 1.123 nan 8.240 nan 0.000 0.521 8 R N -0.506 119.977 120.500 -0.028 0.000 2.664 8 R HA 0.667 5.003 4.340 -0.008 0.000 0.266 8 R C -2.459 173.803 176.300 -0.064 0.000 1.046 8 R CA -0.952 55.110 56.100 -0.063 0.000 0.885 8 R CB 1.361 31.610 30.300 -0.085 0.000 1.254 8 R HN -0.006 nan 8.270 nan 0.000 0.465 9 V N 3.168 123.032 119.914 -0.083 0.000 2.483 9 V HA 0.412 4.528 4.120 -0.008 0.000 0.297 9 V C -0.213 175.835 176.094 -0.077 0.000 1.027 9 V CA -0.974 61.284 62.300 -0.069 0.000 0.855 9 V CB 1.779 33.568 31.823 -0.057 0.000 0.995 9 V HN 0.584 nan 8.190 nan 0.000 0.424 10 I N 4.538 125.062 120.570 -0.078 0.000 2.325 10 I HA 0.282 4.448 4.170 -0.008 0.000 0.291 10 I C -0.490 175.602 176.117 -0.042 0.000 1.019 10 I CA -0.383 60.878 61.300 -0.065 0.000 1.302 10 I CB 0.605 38.546 38.000 -0.097 0.000 1.401 10 I HN 0.668 nan 8.210 nan 0.000 0.485 11 Y N 8.645 128.887 120.300 -0.097 0.000 2.593 11 Y HA 0.391 4.936 4.550 -0.007 0.000 0.331 11 Y C -2.131 173.696 175.900 -0.122 0.000 0.986 11 Y CA -2.344 55.724 58.100 -0.054 0.000 1.262 11 Y CB 1.109 39.570 38.460 0.002 0.000 1.098 11 Y HN 0.418 nan 8.280 nan 0.000 0.506 12 P HA -0.041 nan 4.420 nan 0.000 0.271 12 P C -0.517 176.754 177.300 -0.050 0.000 1.226 12 P CA 0.005 63.041 63.100 -0.106 0.000 0.765 12 P CB 0.548 32.186 31.700 -0.102 0.000 0.835 13 E N 3.153 123.237 120.200 -0.194 0.000 2.653 13 E HA 0.005 4.350 4.350 -0.008 0.000 0.264 13 E C 1.105 177.759 176.600 0.089 0.000 0.949 13 E CA 0.946 57.329 56.400 -0.029 0.000 0.953 13 E CB -0.566 29.107 29.700 -0.046 0.000 0.925 13 E HN 0.775 nan 8.360 nan 0.000 0.475 14 G N 2.935 111.842 108.800 0.178 0.000 2.268 14 G HA2 -0.360 3.596 3.960 -0.008 0.000 0.240 14 G HA3 -0.360 3.596 3.960 -0.008 0.000 0.240 14 G C 0.276 175.243 174.900 0.113 0.000 1.010 14 G CA 0.393 45.565 45.100 0.120 0.000 0.618 14 G HN 0.698 nan 8.290 nan 0.000 0.516 15 Q N 0.896 120.760 119.800 0.106 0.000 2.337 15 Q HA 0.613 4.948 4.340 -0.008 0.000 0.270 15 Q C 1.367 177.433 176.000 0.110 0.000 1.002 15 Q CA 0.681 56.486 55.803 0.003 0.000 0.888 15 Q CB 0.912 29.509 28.738 -0.236 0.000 1.222 15 Q HN 0.351 nan 8.270 nan 0.000 0.400 16 K N 1.427 121.867 120.400 0.067 0.000 2.228 16 K HA -0.021 4.295 4.320 -0.008 0.000 0.202 16 K C -0.205 176.495 176.600 0.166 0.000 1.051 16 K CA 0.935 57.291 56.287 0.116 0.000 0.960 16 K CB 0.304 32.841 32.500 0.061 0.000 0.743 16 K HN 0.768 nan 8.250 nan 0.000 0.458 17 Q N -1.792 118.056 119.800 0.080 0.000 2.702 17 Q HA 0.427 4.763 4.340 -0.008 0.000 0.289 17 Q C -1.522 174.437 176.000 -0.067 0.000 0.923 17 Q CA -1.032 54.838 55.803 0.111 0.000 0.787 17 Q CB 1.578 30.371 28.738 0.091 0.000 1.476 17 Q HN -0.178 nan 8.270 nan 0.000 0.402 18 V N 1.293 121.193 119.914 -0.023 0.000 2.823 18 V HA 0.471 4.586 4.120 -0.008 0.000 0.312 18 V C -0.850 175.243 176.094 -0.001 0.000 1.072 18 V CA -0.636 61.610 62.300 -0.090 0.000 0.937 18 V CB 1.971 33.693 31.823 -0.169 0.000 1.013 18 V HN 0.848 nan 8.190 nan 0.000 0.430 19 Q N 3.121 122.909 119.800 -0.020 0.000 2.306 19 Q HA 0.843 5.178 4.340 -0.008 0.000 0.265 19 Q C -1.684 174.313 176.000 -0.005 0.000 1.022 19 Q CA -0.841 54.959 55.803 -0.006 0.000 0.853 19 Q CB 2.696 31.426 28.738 -0.014 0.000 1.327 19 Q HN 0.513 nan 8.270 nan 0.000 0.449 20 L N 1.723 122.948 121.223 0.002 0.000 2.406 20 L HA 0.714 5.049 4.340 -0.008 0.000 0.272 20 L C -1.318 175.558 176.870 0.010 0.000 0.980 20 L CA -0.431 54.412 54.840 0.005 0.000 0.831 20 L CB 1.822 43.887 42.059 0.010 0.000 1.253 20 L HN 0.886 nan 8.230 nan 0.000 0.406 21 A N 4.873 127.698 122.820 0.008 0.000 2.409 21 A HA 0.640 4.955 4.320 -0.008 0.000 0.262 21 A C -0.706 176.895 177.584 0.028 0.000 1.113 21 A CA -0.272 51.773 52.037 0.013 0.000 0.790 21 A CB 0.310 19.314 19.000 0.008 0.000 1.046 21 A HN 0.585 nan 8.150 nan 0.000 0.496 22 V N 2.917 122.861 119.914 0.051 0.000 2.487 22 V HA 0.678 4.794 4.120 -0.008 0.000 0.298 22 V C 0.296 176.430 176.094 0.067 0.000 1.028 22 V CA 0.029 62.374 62.300 0.075 0.000 0.860 22 V CB 1.671 33.599 31.823 0.174 0.000 0.991 22 V HN 1.120 nan 8.190 nan 0.000 0.427 23 T N 1.370 115.941 114.554 0.027 0.000 2.893 23 T HA 0.490 4.836 4.350 -0.008 0.000 0.293 23 T C -0.772 173.925 174.700 -0.006 0.000 1.027 23 T CA -0.751 61.365 62.100 0.026 0.000 0.988 23 T CB 1.780 70.662 68.868 0.022 0.000 1.043 23 T HN 0.513 nan 8.240 nan 0.000 0.461 24 N N 2.749 121.460 118.700 0.018 0.000 2.439 24 N HA 0.318 5.053 4.740 -0.008 0.000 0.249 24 N C 0.512 176.048 175.510 0.042 0.000 1.003 24 N CA -0.627 52.431 53.050 0.014 0.000 0.942 24 N CB 0.657 39.196 38.487 0.087 0.000 1.115 24 N HN 0.618 nan 8.380 nan 0.000 0.505 25 N N 1.499 120.219 118.700 0.033 0.000 2.422 25 N HA -0.057 4.678 4.740 -0.008 0.000 0.181 25 N C -0.666 174.876 175.510 0.054 0.000 1.080 25 N CA 0.322 53.395 53.050 0.038 0.000 0.893 25 N CB 0.244 38.746 38.487 0.025 0.000 0.973 25 N HN 0.611 nan 8.380 nan 0.000 0.456 26 D N 0.671 121.120 120.400 0.082 0.000 2.303 26 D HA 0.106 4.742 4.640 -0.008 0.000 0.236 26 D C 0.275 176.625 176.300 0.083 0.000 1.068 26 D CA -0.419 53.632 54.000 0.084 0.000 0.830 26 D CB 1.255 42.120 40.800 0.108 0.000 1.109 26 D HN -0.230 nan 8.370 nan 0.000 0.496 27 D N 2.933 123.367 120.400 0.057 0.000 2.312 27 D HA -0.078 4.557 4.640 -0.008 0.000 0.211 27 D C 1.419 177.741 176.300 0.038 0.000 0.964 27 D CA 0.745 54.773 54.000 0.047 0.000 0.877 27 D CB 0.426 41.247 40.800 0.034 0.000 0.924 27 D HN 0.557 nan 8.370 nan 0.000 0.515 28 K N -0.338 120.083 120.400 0.035 0.000 2.404 28 K HA 0.198 4.513 4.320 -0.008 0.000 0.194 28 K C 0.905 177.503 176.600 -0.003 0.000 1.023 28 K CA 0.005 56.301 56.287 0.016 0.000 1.094 28 K CB 0.302 32.810 32.500 0.014 0.000 0.841 28 K HN -0.027 nan 8.250 nan 0.000 0.523 29 S N -0.219 115.489 115.700 0.012 0.000 2.566 29 S HA 0.717 5.183 4.470 -0.008 0.000 0.298 29 S C -0.690 173.854 174.600 -0.094 0.000 1.083 29 S CA -0.559 57.597 58.200 -0.072 0.000 0.978 29 S CB 1.946 65.122 63.200 -0.040 0.000 1.073 29 S HN 0.355 nan 8.310 nan 0.000 0.491 30 S N 0.897 116.424 115.700 -0.289 0.000 2.542 30 S HA 0.785 5.251 4.470 -0.008 0.000 0.293 30 S C -1.746 172.574 174.600 -0.466 0.000 1.089 30 S CA -0.516 57.563 58.200 -0.202 0.000 0.961 30 S CB 0.856 63.996 63.200 -0.099 0.000 1.062 30 S HN 0.607 nan 8.310 nan 0.000 0.483 31 Y N 0.367 120.656 120.300 -0.019 0.000 2.562 31 Y HA 0.536 5.081 4.550 -0.008 0.000 0.345 31 Y C -0.642 175.212 175.900 -0.078 0.000 1.045 31 Y CA -0.900 57.175 58.100 -0.043 0.000 1.028 31 Y CB 1.213 39.639 38.460 -0.057 0.000 1.297 31 Y HN 0.413 nan 8.280 nan 0.000 0.463 32 L N 3.764 125.041 121.223 0.090 0.000 2.309 32 L HA 0.512 4.848 4.340 -0.008 0.000 0.282 32 L C -1.129 175.693 176.870 -0.081 0.000 1.036 32 L CA -0.818 54.010 54.840 -0.019 0.000 0.806 32 L CB 1.035 43.091 42.059 -0.005 0.000 1.220 32 L HN 0.447 nan 8.230 nan 0.000 0.429 33 I N 3.753 124.142 120.570 -0.302 0.000 2.382 33 I HA 0.313 4.479 4.170 -0.008 0.000 0.286 33 I C -0.210 175.784 176.117 -0.206 0.000 1.002 33 I CA -0.299 60.774 61.300 -0.378 0.000 1.135 33 I CB 1.489 38.959 38.000 -0.883 0.000 1.288 33 I HN 0.650 nan 8.210 nan 0.000 0.448 34 Q N 4.899 124.702 119.800 0.006 0.000 2.331 34 Q HA 0.642 4.977 4.340 -0.008 0.000 0.267 34 Q C -1.415 174.753 176.000 0.280 0.000 1.006 34 Q CA -0.310 55.591 55.803 0.162 0.000 0.818 34 Q CB 1.765 30.624 28.738 0.202 0.000 1.276 34 Q HN 0.677 nan 8.270 nan 0.000 0.450 35 S N 3.416 119.302 115.700 0.310 0.000 2.548 35 S HA 0.820 5.285 4.470 -0.008 0.000 0.286 35 S C -1.669 173.173 174.600 0.402 0.000 1.098 35 S CA -0.659 57.677 58.200 0.226 0.000 0.930 35 S CB 0.817 64.103 63.200 0.144 0.000 1.070 35 S HN 0.705 nan 8.310 nan 0.000 0.480 36 W N 1.219 122.569 121.300 0.083 0.000 3.066 36 W HA 0.770 5.428 4.660 -0.004 0.000 0.330 36 W C -2.190 174.395 176.519 0.109 0.000 1.253 36 W CA -0.972 56.425 57.345 0.087 0.000 1.187 36 W CB 0.486 29.991 29.460 0.075 0.000 1.434 36 W HN 0.333 nan 8.180 nan 0.000 0.572 37 I N 2.041 122.774 120.570 0.273 0.000 2.493 37 I HA 0.413 4.579 4.170 -0.008 0.000 0.298 37 I C -0.250 176.085 176.117 0.363 0.000 0.998 37 I CA -0.939 60.486 61.300 0.209 0.000 1.137 37 I CB 1.537 39.662 38.000 0.208 0.000 1.310 37 I HN 0.656 nan 8.210 nan 0.000 0.445 38 E N 3.261 123.668 120.200 0.346 0.000 2.263 38 E HA 0.303 4.648 4.350 -0.008 0.000 0.264 38 E C -0.762 176.071 176.600 0.389 0.000 0.923 38 E CA -0.807 55.819 56.400 0.376 0.000 0.802 38 E CB 1.899 31.801 29.700 0.337 0.000 1.228 38 E HN 0.633 nan 8.360 nan 0.000 0.417 39 N N 0.033 118.889 118.700 0.260 0.000 2.418 39 N HA 0.209 4.944 4.740 -0.008 0.000 0.283 39 N C 0.576 176.137 175.510 0.085 0.000 1.267 39 N CA -0.082 52.967 53.050 -0.002 0.000 0.975 39 N CB 0.142 38.585 38.487 -0.073 0.000 1.167 39 N HN 0.450 nan 8.380 nan 0.000 0.581 40 A N -0.892 121.871 122.820 -0.095 0.000 2.019 40 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 40 A C 1.549 179.222 177.584 0.148 0.000 1.164 40 A CA 1.354 53.431 52.037 0.066 0.000 0.644 40 A CB -0.824 18.140 19.000 -0.059 0.000 0.805 40 A HN 0.776 nan 8.150 nan 0.000 0.449 41 E N -1.558 118.690 120.200 0.080 0.000 2.489 41 E HA 0.304 4.649 4.350 -0.008 0.000 0.193 41 E C 1.068 177.708 176.600 0.066 0.000 1.057 41 E CA 0.656 57.098 56.400 0.069 0.000 0.866 41 E CB 0.005 29.732 29.700 0.045 0.000 0.916 41 E HN 0.706 nan 8.360 nan 0.000 0.500 42 G N -0.492 108.367 108.800 0.098 0.000 2.137 42 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.237 42 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.237 42 G C 0.190 175.152 174.900 0.102 0.000 1.002 42 G CA 0.403 45.544 45.100 0.069 0.000 0.702 42 G HN 0.466 nan 8.290 nan 0.000 0.515 43 K N -0.566 119.906 120.400 0.120 0.000 2.207 43 K HA 0.993 5.309 4.320 -0.008 0.000 0.255 43 K C 0.374 177.077 176.600 0.172 0.000 0.941 43 K CA 0.625 56.982 56.287 0.116 0.000 0.825 43 K CB 0.681 33.228 32.500 0.080 0.000 1.119 43 K HN 1.741 nan 8.250 nan 0.000 0.430 44 K N 1.523 122.023 120.400 0.166 0.000 2.524 44 K HA 0.212 4.528 4.320 -0.008 0.000 0.279 44 K C -0.265 176.451 176.600 0.192 0.000 0.993 44 K CA 0.717 57.132 56.287 0.213 0.000 1.030 44 K CB 0.073 32.645 32.500 0.120 0.000 0.891 44 K HN 0.915 nan 8.250 nan 0.000 0.488 45 D N 0.652 121.197 120.400 0.242 0.000 2.819 45 D HA 0.564 5.200 4.640 -0.008 0.000 0.232 45 D C -0.170 176.239 176.300 0.181 0.000 1.160 45 D CA 0.101 54.232 54.000 0.219 0.000 0.858 45 D CB 2.094 43.088 40.800 0.324 0.000 1.610 45 D HN 0.414 nan 8.370 nan 0.000 0.481 46 A N 3.367 126.253 122.820 0.109 0.000 2.423 46 A HA 0.150 4.466 4.320 -0.008 0.000 0.246 46 A C 1.552 179.115 177.584 -0.035 0.000 1.278 46 A CA -0.122 51.944 52.037 0.048 0.000 0.903 46 A CB -0.078 18.936 19.000 0.024 0.000 0.997 46 A HN 0.556 nan 8.150 nan 0.000 0.510 47 R N -1.301 119.167 120.500 -0.054 0.000 2.235 47 R HA 0.089 4.424 4.340 -0.008 0.000 0.213 47 R C -0.792 175.116 176.300 -0.653 0.000 1.059 47 R CA 0.721 56.637 56.100 -0.306 0.000 0.997 47 R CB -0.021 30.138 30.300 -0.235 0.000 0.884 47 R HN 0.487 nan 8.270 nan 0.000 0.462 48 F N -0.943 118.823 119.950 -0.306 0.000 2.540 48 F HA 0.357 4.879 4.527 -0.008 0.000 0.317 48 F C -0.258 175.465 175.800 -0.129 0.000 1.104 48 F CA -1.071 56.747 58.000 -0.302 0.000 0.913 48 F CB 1.839 40.577 39.000 -0.436 0.000 1.170 48 F HN -0.411 nan 8.300 nan 0.000 0.450 49 V N 4.562 124.524 119.914 0.081 0.000 2.513 49 V HA 0.480 4.596 4.120 -0.008 0.000 0.299 49 V C -0.590 175.569 176.094 0.108 0.000 1.035 49 V CA -0.834 61.513 62.300 0.079 0.000 0.889 49 V CB 2.052 33.895 31.823 0.034 0.000 0.988 49 V HN 0.641 nan 8.190 nan 0.000 0.440 50 I N 3.996 124.634 120.570 0.112 0.000 2.433 50 I HA 0.733 4.899 4.170 -0.008 0.000 0.292 50 I C -0.374 175.805 176.117 0.104 0.000 1.001 50 I CA 0.329 61.694 61.300 0.107 0.000 1.119 50 I CB 2.040 40.103 38.000 0.105 0.000 1.289 50 I HN 0.713 nan 8.210 nan 0.000 0.438 51 T N 7.262 121.866 114.554 0.083 0.000 2.916 51 T HA 0.584 4.930 4.350 -0.008 0.000 0.305 51 T C -2.886 171.830 174.700 0.027 0.000 1.119 51 T CA -1.540 60.602 62.100 0.070 0.000 1.008 51 T CB 1.844 70.743 68.868 0.051 0.000 1.129 51 T HN 0.408 nan 8.240 nan 0.000 0.480 52 P HA 0.287 nan 4.420 nan 0.000 0.271 52 P C -2.225 175.196 177.300 0.202 0.000 1.216 52 P CA -1.353 61.801 63.100 0.090 0.000 0.776 52 P CB 0.472 32.222 31.700 0.083 0.000 0.881 53 P HA 0.064 nan 4.420 nan 0.000 0.229 53 P C 0.057 177.495 177.300 0.230 0.000 1.160 53 P CA 0.857 64.082 63.100 0.209 0.000 0.777 53 P CB 0.377 32.175 31.700 0.163 0.000 0.814 54 L N 0.324 121.695 121.223 0.247 0.000 2.516 54 L HA 0.538 4.874 4.340 -0.008 0.000 0.267 54 L C -1.162 175.881 176.870 0.289 0.000 0.957 54 L CA -1.232 53.725 54.840 0.196 0.000 0.860 54 L CB 1.228 43.360 42.059 0.123 0.000 1.265 54 L HN -0.074 nan 8.230 nan 0.000 0.403 55 F N 1.686 121.677 119.950 0.069 0.000 2.745 55 F HA 0.913 5.436 4.527 -0.007 0.000 0.316 55 F C -0.933 174.908 175.800 0.068 0.000 1.155 55 F CA -0.537 57.499 58.000 0.059 0.000 0.937 55 F CB 1.393 40.424 39.000 0.051 0.000 1.361 55 F HN 0.475 nan 8.300 nan 0.000 0.472 56 S N 1.333 117.116 115.700 0.138 0.000 2.568 56 S HA 0.812 5.278 4.470 -0.008 0.000 0.302 56 S C -1.091 173.593 174.600 0.141 0.000 1.082 56 S CA -0.805 57.420 58.200 0.042 0.000 1.009 56 S CB 1.813 65.055 63.200 0.070 0.000 1.069 56 S HN 0.780 nan 8.310 nan 0.000 0.500 57 M N 2.158 121.820 119.600 0.103 0.000 2.197 57 M HA 0.357 4.832 4.480 -0.008 0.000 0.301 57 M C -1.071 175.314 176.300 0.141 0.000 0.987 57 M CA -0.200 55.197 55.300 0.163 0.000 0.921 57 M CB 2.257 34.959 32.600 0.171 0.000 1.569 57 M HN 0.703 nan 8.290 nan 0.000 0.431 58 Q N 2.516 122.383 119.800 0.111 0.000 2.413 58 Q HA 0.605 4.940 4.340 -0.008 0.000 0.258 58 Q C 0.328 176.372 176.000 0.074 0.000 1.037 58 Q CA -0.400 55.447 55.803 0.074 0.000 0.764 58 Q CB 1.942 30.712 28.738 0.054 0.000 1.217 58 Q HN 1.004 nan 8.270 nan 0.000 0.490 59 G N 2.455 111.301 108.800 0.076 0.000 2.693 59 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.226 59 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.226 59 G C -0.689 174.264 174.900 0.090 0.000 1.354 59 G CA -0.926 44.217 45.100 0.072 0.000 0.873 59 G HN 0.534 nan 8.290 nan 0.000 0.562 60 K N 1.041 121.483 120.400 0.071 0.000 2.361 60 K HA 0.286 4.601 4.320 -0.008 0.000 0.283 60 K C 0.348 176.987 176.600 0.065 0.000 1.078 60 K CA 0.678 57.004 56.287 0.064 0.000 1.041 60 K CB 0.257 32.785 32.500 0.047 0.000 0.932 60 K HN 0.473 nan 8.250 nan 0.000 0.462 61 K N 2.122 122.567 120.400 0.074 0.000 2.508 61 K HA 0.216 4.531 4.320 -0.008 0.000 0.260 61 K C -1.427 175.217 176.600 0.072 0.000 0.949 61 K CA -0.690 55.644 56.287 0.078 0.000 0.834 61 K CB 2.256 34.822 32.500 0.110 0.000 1.365 61 K HN 0.459 nan 8.250 nan 0.000 0.437 62 E N 2.349 122.584 120.200 0.058 0.000 2.191 62 E HA 0.285 4.631 4.350 -0.008 0.000 0.263 62 E C -1.225 175.398 176.600 0.037 0.000 0.881 62 E CA -0.573 55.855 56.400 0.047 0.000 0.757 62 E CB 1.156 30.872 29.700 0.026 0.000 1.147 62 E HN 0.442 nan 8.360 nan 0.000 0.414 63 N N 1.613 120.340 118.700 0.045 0.000 2.545 63 N HA 0.462 5.198 4.740 -0.008 0.000 0.289 63 N C -1.283 174.196 175.510 -0.053 0.000 1.279 63 N CA -0.538 52.487 53.050 -0.042 0.000 0.824 63 N CB 2.315 40.715 38.487 -0.146 0.000 1.395 63 N HN 0.323 nan 8.380 nan 0.000 0.526 64 T N 1.063 115.548 114.554 -0.115 0.000 2.848 64 T HA 0.484 4.829 4.350 -0.008 0.000 0.285 64 T C -0.148 174.492 174.700 -0.099 0.000 0.995 64 T CA -0.464 61.592 62.100 -0.072 0.000 0.970 64 T CB 1.104 69.936 68.868 -0.060 0.000 0.976 64 T HN 0.174 nan 8.240 nan 0.000 0.441 65 L N 3.317 124.519 121.223 -0.035 0.000 2.325 65 L HA 0.592 4.927 4.340 -0.008 0.000 0.279 65 L C 0.403 177.276 176.870 0.004 0.000 1.054 65 L CA -0.866 53.967 54.840 -0.012 0.000 0.804 65 L CB 1.186 43.275 42.059 0.050 0.000 1.200 65 L HN 0.395 nan 8.230 nan 0.000 0.436 66 R N 3.468 123.977 120.500 0.015 0.000 2.346 66 R HA 0.611 4.947 4.340 -0.008 0.000 0.311 66 R C -1.036 175.312 176.300 0.080 0.000 0.983 66 R CA -0.458 55.666 56.100 0.040 0.000 0.880 66 R CB 1.502 31.819 30.300 0.029 0.000 1.100 66 R HN 0.467 nan 8.270 nan 0.000 0.453 67 I N 4.527 125.170 120.570 0.122 0.000 2.362 67 I HA 0.363 4.528 4.170 -0.008 0.000 0.289 67 I C -0.380 175.919 176.117 0.302 0.000 0.994 67 I CA -0.515 60.897 61.300 0.186 0.000 1.158 67 I CB 1.384 39.489 38.000 0.175 0.000 1.315 67 I HN 0.415 nan 8.210 nan 0.000 0.451 68 I N 4.970 125.684 120.570 0.240 0.000 2.406 68 I HA 0.228 4.394 4.170 -0.008 0.000 0.290 68 I C -0.237 175.906 176.117 0.043 0.000 0.999 68 I CA -0.746 60.670 61.300 0.193 0.000 1.124 68 I CB 1.686 39.740 38.000 0.089 0.000 1.289 68 I HN 0.466 nan 8.210 nan 0.000 0.441 69 D N 5.587 125.953 120.400 -0.057 0.000 2.434 69 D HA 0.204 4.839 4.640 -0.008 0.000 0.252 69 D C 0.182 176.210 176.300 -0.454 0.000 1.185 69 D CA 0.284 53.950 54.000 -0.557 0.000 0.886 69 D CB 1.269 41.906 40.800 -0.271 0.000 1.148 69 D HN 0.673 nan 8.370 nan 0.000 0.483 70 A N 2.926 125.369 122.820 -0.629 0.000 2.643 70 A HA 0.139 4.455 4.320 -0.008 0.000 0.295 70 A C 1.407 178.738 177.584 -0.423 0.000 1.065 70 A CA 0.150 51.962 52.037 -0.373 0.000 0.986 70 A CB -0.305 18.543 19.000 -0.253 0.000 1.212 70 A HN 0.577 nan 8.150 nan 0.000 0.516 71 T N -2.631 111.581 114.554 -0.571 0.000 2.995 71 T HA -0.067 4.278 4.350 -0.008 0.000 0.269 71 T C 0.915 175.452 174.700 -0.271 0.000 1.091 71 T CA 1.039 62.841 62.100 -0.496 0.000 1.128 71 T CB -0.404 68.084 68.868 -0.633 0.000 0.891 71 T HN 0.382 nan 8.240 nan 0.000 0.492 72 N N 0.724 119.298 118.700 -0.209 0.000 2.782 72 N HA -0.157 4.579 4.740 -0.008 0.000 0.251 72 N C 0.953 176.407 175.510 -0.094 0.000 1.101 72 N CA 1.451 54.426 53.050 -0.124 0.000 0.764 72 N CB -1.695 36.730 38.487 -0.105 0.000 1.122 72 N HN 1.057 nan 8.380 nan 0.000 0.561 73 G N -0.724 108.014 108.800 -0.103 0.000 2.148 73 G HA2 -0.363 3.593 3.960 -0.008 0.000 0.254 73 G HA3 -0.363 3.593 3.960 -0.008 0.000 0.254 73 G C 0.506 175.371 174.900 -0.058 0.000 0.981 73 G CA 0.662 45.728 45.100 -0.057 0.000 0.670 73 G HN 0.557 nan 8.290 nan 0.000 0.528 74 Q N -0.624 119.120 119.800 -0.093 0.000 2.319 74 Q HA 0.265 4.600 4.340 -0.008 0.000 0.202 74 Q C 1.251 177.213 176.000 -0.063 0.000 0.896 74 Q CA -0.028 55.736 55.803 -0.064 0.000 0.942 74 Q CB 0.220 28.924 28.738 -0.056 0.000 1.083 74 Q HN 0.521 nan 8.270 nan 0.000 0.510 75 M N 2.250 121.783 119.600 -0.113 0.000 2.248 75 M HA 0.161 4.636 4.480 -0.008 0.000 0.337 75 M C -2.091 174.230 176.300 0.035 0.000 1.121 75 M CA -1.859 53.393 55.300 -0.080 0.000 1.155 75 M CB -0.755 31.666 32.600 -0.298 0.000 1.514 75 M HN -0.124 nan 8.290 nan 0.000 0.452 76 P HA 0.035 nan 4.420 nan 0.000 0.266 76 P C -0.266 177.105 177.300 0.118 0.000 1.195 76 P CA 0.274 63.418 63.100 0.073 0.000 0.768 76 P CB 0.300 32.039 31.700 0.064 0.000 0.838 77 E N 1.028 121.276 120.200 0.081 0.000 2.501 77 E HA 0.001 4.347 4.350 -0.008 0.000 0.201 77 E C -0.065 176.555 176.600 0.032 0.000 1.016 77 E CA 0.120 56.569 56.400 0.081 0.000 0.920 77 E CB 0.191 29.929 29.700 0.064 0.000 1.023 77 E HN 0.537 nan 8.360 nan 0.000 0.474 78 D N 1.223 121.631 120.400 0.014 0.000 2.462 78 D HA 0.030 4.665 4.640 -0.008 0.000 0.221 78 D C 0.424 176.684 176.300 -0.068 0.000 1.173 78 D CA -0.259 53.725 54.000 -0.027 0.000 0.831 78 D CB 0.112 40.900 40.800 -0.020 0.000 1.001 78 D HN 0.109 nan 8.370 nan 0.000 0.499 79 R N -1.435 119.031 120.500 -0.057 0.000 2.753 79 R HA 0.347 4.683 4.340 -0.008 0.000 0.272 79 R C -1.253 175.033 176.300 -0.023 0.000 1.034 79 R CA -0.807 55.230 56.100 -0.105 0.000 0.869 79 R CB 0.836 31.088 30.300 -0.081 0.000 1.264 79 R HN -0.188 nan 8.270 nan 0.000 0.481 80 E N 0.994 121.166 120.200 -0.047 0.000 2.404 80 E HA 0.203 4.549 4.350 -0.008 0.000 0.261 80 E C -0.630 176.137 176.600 0.278 0.000 1.074 80 E CA 0.019 56.496 56.400 0.127 0.000 0.917 80 E CB 1.239 31.060 29.700 0.202 0.000 0.965 80 E HN 0.394 nan 8.360 nan 0.000 0.433 81 S N 1.487 117.389 115.700 0.336 0.000 2.472 81 S HA 0.370 4.835 4.470 -0.008 0.000 0.303 81 S C -0.985 173.669 174.600 0.088 0.000 1.099 81 S CA -0.707 57.664 58.200 0.285 0.000 1.077 81 S CB 0.911 64.338 63.200 0.379 0.000 1.031 81 S HN 0.305 nan 8.310 nan 0.000 0.487 82 L N 3.992 125.045 121.223 -0.283 0.000 2.282 82 L HA 0.720 5.056 4.340 -0.008 0.000 0.288 82 L C -1.621 174.827 176.870 -0.703 0.000 1.033 82 L CA 0.050 54.498 54.840 -0.653 0.000 0.807 82 L CB 0.081 41.426 42.059 -1.191 0.000 1.209 82 L HN 0.522 nan 8.230 nan 0.000 0.423 83 F N 2.927 122.588 119.950 -0.482 0.000 2.631 83 F HA 0.574 5.096 4.527 -0.008 0.000 0.328 83 F C -1.057 174.445 175.800 -0.497 0.000 1.067 83 F CA -0.294 57.502 58.000 -0.339 0.000 0.969 83 F CB 1.583 40.441 39.000 -0.236 0.000 1.332 83 F HN 0.372 nan 8.300 nan 0.000 0.490 84 W N 1.311 122.649 121.300 0.062 0.000 2.475 84 W HA 0.672 5.328 4.660 -0.007 0.000 0.320 84 W C -1.385 175.083 176.519 -0.085 0.000 1.022 84 W CA -0.863 56.457 57.345 -0.041 0.000 1.240 84 W CB 1.683 31.111 29.460 -0.054 0.000 1.328 84 W HN 0.039 nan 8.180 nan 0.000 0.439 85 V N 4.673 124.642 119.914 0.092 0.000 2.408 85 V HA 0.173 4.288 4.120 -0.008 0.000 0.267 85 V C -0.342 175.649 176.094 -0.171 0.000 1.047 85 V CA -0.492 61.778 62.300 -0.051 0.000 0.937 85 V CB 0.372 32.165 31.823 -0.050 0.000 0.999 85 V HN 0.440 nan 8.190 nan 0.000 0.472 86 N N 3.750 122.164 118.700 -0.477 0.000 2.424 86 N HA 0.565 5.301 4.740 -0.008 0.000 0.271 86 N C -0.985 174.118 175.510 -0.679 0.000 0.985 86 N CA -0.346 52.238 53.050 -0.777 0.000 0.921 86 N CB 2.067 39.546 38.487 -1.679 0.000 1.149 86 N HN 0.394 nan 8.380 nan 0.000 0.492 87 V N 2.230 121.929 119.914 -0.358 0.000 2.376 87 V HA 0.330 4.446 4.120 -0.008 0.000 0.287 87 V C -0.115 175.909 176.094 -0.116 0.000 1.015 87 V CA -0.817 61.373 62.300 -0.184 0.000 0.834 87 V CB 1.211 32.981 31.823 -0.089 0.000 1.001 87 V HN 0.551 nan 8.190 nan 0.000 0.428 88 K N 3.941 124.330 120.400 -0.019 0.000 2.240 88 K HA 0.764 5.080 4.320 -0.008 0.000 0.271 88 K C -0.298 176.324 176.600 0.037 0.000 1.018 88 K CA -0.434 55.899 56.287 0.077 0.000 0.874 88 K CB 1.474 34.137 32.500 0.272 0.000 1.098 88 K HN 0.769 nan 8.250 nan 0.000 0.458 89 A N 6.151 128.979 122.820 0.013 0.000 2.249 89 A HA 0.441 4.757 4.320 -0.008 0.000 0.314 89 A C -0.531 177.149 177.584 0.160 0.000 1.290 89 A CA -0.757 51.279 52.037 -0.002 0.000 0.893 89 A CB 0.003 18.891 19.000 -0.186 0.000 1.165 89 A HN 0.784 nan 8.150 nan 0.000 0.530 90 I N 5.380 126.068 120.570 0.197 0.000 2.328 90 I HA 0.309 4.474 4.170 -0.008 0.000 0.287 90 I C -2.131 174.092 176.117 0.177 0.000 1.012 90 I CA -2.121 59.279 61.300 0.166 0.000 1.195 90 I CB 2.096 40.146 38.000 0.084 0.000 1.350 90 I HN 0.437 nan 8.210 nan 0.000 0.464 91 P HA 0.226 nan 4.420 nan 0.000 0.281 91 P C -0.668 176.531 177.300 -0.167 0.000 1.252 91 P CA -0.320 62.663 63.100 -0.195 0.000 0.778 91 P CB 1.312 32.945 31.700 -0.111 0.000 0.895 92 A N 4.765 127.438 122.820 -0.245 0.000 2.354 92 A HA 0.415 4.731 4.320 -0.008 0.000 0.269 92 A C 0.477 177.988 177.584 -0.123 0.000 1.109 92 A CA -0.712 51.241 52.037 -0.140 0.000 0.800 92 A CB -0.004 18.920 19.000 -0.127 0.000 1.045 92 A HN 0.654 nan 8.150 nan 0.000 0.489 93 M N 1.798 121.351 119.600 -0.078 0.000 2.245 93 M HA 0.138 4.614 4.480 -0.008 0.000 0.344 93 M C -0.144 176.121 176.300 -0.059 0.000 1.170 93 M CA 0.372 55.635 55.300 -0.061 0.000 1.135 93 M CB 0.292 32.866 32.600 -0.043 0.000 1.574 93 M HN 0.914 nan 8.290 nan 0.000 0.452 104 Q N -0.039 119.769 119.800 0.013 0.000 2.301 104 Q HA 0.470 4.805 4.340 -0.008 0.000 0.267 104 Q C -1.337 174.723 176.000 0.100 0.000 1.035 104 Q CA -0.801 55.053 55.803 0.084 0.000 0.856 104 Q CB 2.354 31.151 28.738 0.099 0.000 1.337 104 Q HN -0.046 nan 8.270 nan 0.000 0.450 105 F N 1.118 121.084 119.950 0.027 0.000 2.471 105 F HA 0.239 4.763 4.527 -0.004 0.000 0.353 105 F C 0.794 176.625 175.800 0.051 0.000 1.113 105 F CA -0.126 57.893 58.000 0.032 0.000 1.262 105 F CB 0.548 39.565 39.000 0.029 0.000 1.146 105 F HN 0.537 nan 8.300 nan 0.000 0.578 106 A N 4.227 127.185 122.820 0.229 0.000 2.406 106 A HA 0.470 4.785 4.320 -0.008 0.000 0.243 106 A C -0.420 177.282 177.584 0.195 0.000 1.082 106 A CA -0.292 51.857 52.037 0.187 0.000 0.786 106 A CB 0.068 19.154 19.000 0.142 0.000 1.029 106 A HN 0.523 nan 8.150 nan 0.000 0.495 107 I N 2.083 122.735 120.570 0.135 0.000 2.389 107 I HA 0.280 4.446 4.170 -0.008 0.000 0.288 107 I C -0.469 175.677 176.117 0.049 0.000 0.999 107 I CA -0.420 60.927 61.300 0.079 0.000 1.129 107 I CB 1.186 39.211 38.000 0.042 0.000 1.288 107 I HN 0.243 nan 8.210 nan 0.000 0.444 108 V N 5.557 125.495 119.914 0.041 0.000 2.350 108 V HA 0.290 4.406 4.120 -0.008 0.000 0.276 108 V C 0.490 176.560 176.094 -0.039 0.000 1.028 108 V CA -0.364 61.941 62.300 0.009 0.000 0.860 108 V CB 1.466 33.312 31.823 0.038 0.000 0.990 108 V HN 0.759 nan 8.190 nan 0.000 0.453 109 S N 5.807 121.467 115.700 -0.066 0.000 2.430 109 S HA 0.456 4.921 4.470 -0.008 0.000 0.289 109 S C 0.061 174.616 174.600 -0.074 0.000 1.143 109 S CA -0.551 57.615 58.200 -0.057 0.000 1.067 109 S CB 0.398 63.568 63.200 -0.051 0.000 0.964 109 S HN 0.601 nan 8.310 nan 0.000 0.485 110 R N 3.286 123.760 120.500 -0.045 0.000 2.239 110 R HA 0.477 4.813 4.340 -0.008 0.000 0.332 110 R C -0.429 175.963 176.300 0.154 0.000 0.988 110 R CA -0.332 55.762 56.100 -0.011 0.000 0.859 110 R CB 0.341 30.579 30.300 -0.104 0.000 1.148 110 R HN 0.677 nan 8.270 nan 0.000 0.482 111 I N -0.714 119.953 120.570 0.162 0.000 2.846 111 I HA 0.501 4.667 4.170 -0.008 0.000 0.307 111 I C -0.486 175.682 176.117 0.085 0.000 1.053 111 I CA -1.200 60.192 61.300 0.154 0.000 1.050 111 I CB 1.910 39.934 38.000 0.040 0.000 1.239 111 I HN 0.164 nan 8.210 nan 0.000 0.439 112 K N 3.147 123.479 120.400 -0.112 0.000 2.368 112 K HA 0.376 4.691 4.320 -0.008 0.000 0.282 112 K C -1.022 175.395 176.600 -0.306 0.000 1.035 112 K CA -0.429 55.581 56.287 -0.461 0.000 0.973 112 K CB 1.093 33.293 32.500 -0.500 0.000 0.957 112 K HN 0.451 nan 8.250 nan 0.000 0.474 113 L N 5.300 126.317 121.223 -0.342 0.000 2.319 113 L HA 0.335 4.670 4.340 -0.008 0.000 0.281 113 L C -1.406 175.337 176.870 -0.212 0.000 1.005 113 L CA -0.297 54.401 54.840 -0.237 0.000 0.828 113 L CB 0.897 42.796 42.059 -0.266 0.000 1.227 113 L HN 0.502 nan 8.230 nan 0.000 0.415 114 L N 6.064 127.204 121.223 -0.138 0.000 2.295 114 L HA 0.336 4.672 4.340 -0.008 0.000 0.281 114 L C -0.956 175.956 176.870 0.071 0.000 1.018 114 L CA -0.749 54.056 54.840 -0.058 0.000 0.841 114 L CB 0.925 42.944 42.059 -0.067 0.000 1.218 114 L HN 0.544 nan 8.230 nan 0.000 0.424 115 Y N 4.684 125.014 120.300 0.050 0.000 2.569 115 Y HA 0.175 4.721 4.550 -0.007 0.000 0.332 115 Y C 0.158 176.143 175.900 0.142 0.000 1.120 115 Y CA -0.017 58.169 58.100 0.143 0.000 1.416 115 Y CB 0.374 38.979 38.460 0.241 0.000 1.210 115 Y HN 0.476 nan 8.280 nan 0.000 0.528 116 R N 8.804 129.041 120.500 -0.438 0.000 2.371 116 R HA 0.415 4.751 4.340 -0.008 0.000 0.312 116 R C -2.892 173.190 176.300 -0.363 0.000 0.980 116 R CA -2.250 53.692 56.100 -0.264 0.000 0.867 116 R CB 1.038 31.286 30.300 -0.086 0.000 1.163 116 R HN 0.443 nan 8.270 nan 0.000 0.492 117 P HA 0.037 nan 4.420 nan 0.000 0.272 117 P C -0.855 176.398 177.300 -0.080 0.000 1.223 117 P CA -0.313 62.713 63.100 -0.123 0.000 0.784 117 P CB 0.767 32.473 31.700 0.011 0.000 0.923 118 Q N 0.505 120.279 119.800 -0.042 0.000 2.368 118 Q HA 0.454 4.790 4.340 -0.008 0.000 0.237 118 Q C 1.312 177.305 176.000 -0.012 0.000 0.987 118 Q CA 1.349 57.140 55.803 -0.020 0.000 0.896 118 Q CB -0.117 28.619 28.738 -0.004 0.000 1.241 118 Q HN 0.785 nan 8.270 nan 0.000 0.485 119 G N 0.610 109.407 108.800 -0.005 0.000 2.143 119 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.249 119 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.249 119 G C -0.196 174.697 174.900 -0.011 0.000 0.981 119 G CA 0.014 45.112 45.100 -0.003 0.000 0.665 119 G HN 0.420 nan 8.290 nan 0.000 0.528 120 L N 0.528 121.737 121.223 -0.024 0.000 2.483 120 L HA 0.242 4.578 4.340 -0.008 0.000 0.275 120 L C 2.465 179.331 176.870 -0.008 0.000 1.220 120 L CA 0.062 54.870 54.840 -0.053 0.000 0.833 120 L CB 0.689 42.663 42.059 -0.141 0.000 1.102 120 L HN 0.248 nan 8.230 nan 0.000 0.490 121 V N 0.917 120.822 119.914 -0.014 0.000 2.720 121 V HA -0.064 4.052 4.120 -0.008 0.000 0.256 121 V C 0.652 176.770 176.094 0.041 0.000 1.082 121 V CA 1.034 63.341 62.300 0.011 0.000 1.101 121 V CB -1.002 30.821 31.823 0.000 0.000 0.693 121 V HN 0.638 nan 8.190 nan 0.000 0.479 122 I N -3.411 117.212 120.570 0.088 0.000 2.686 122 I HA 0.732 4.898 4.170 -0.008 0.000 0.295 122 I C -2.972 173.258 176.117 0.187 0.000 1.114 122 I CA -2.769 58.599 61.300 0.114 0.000 1.038 122 I CB 2.096 40.160 38.000 0.107 0.000 1.238 122 I HN -0.188 nan 8.210 nan 0.000 0.420 123 P HA 0.293 nan 4.420 nan 0.000 0.272 123 P C -2.273 174.983 177.300 -0.074 0.000 1.240 123 P CA -1.357 61.783 63.100 0.066 0.000 0.791 123 P CB -0.127 31.583 31.700 0.016 0.000 0.978 124 P HA -0.191 nan 4.420 nan 0.000 0.215 124 P C 1.010 178.070 177.300 -0.400 0.000 1.157 124 P CA 1.687 64.397 63.100 -0.650 0.000 0.874 124 P CB -0.170 31.255 31.700 -0.459 0.000 0.790 125 E N -0.427 119.654 120.200 -0.197 0.000 2.333 125 E HA -0.155 4.190 4.350 -0.008 0.000 0.198 125 E C 1.930 178.479 176.600 -0.084 0.000 1.007 125 E CA 0.878 57.209 56.400 -0.115 0.000 0.845 125 E CB -0.861 28.805 29.700 -0.056 0.000 0.766 125 E HN 0.466 nan 8.360 nan 0.000 0.507 126 Q N -0.379 119.372 119.800 -0.081 0.000 2.424 126 Q HA 0.197 4.533 4.340 -0.008 0.000 0.204 126 Q C 1.933 177.912 176.000 -0.035 0.000 0.933 126 Q CA 0.557 56.338 55.803 -0.037 0.000 0.929 126 Q CB 0.183 28.916 28.738 -0.009 0.000 1.037 126 Q HN 0.334 nan 8.270 nan 0.000 0.511 127 A N 1.947 124.715 122.820 -0.088 0.000 1.873 127 A HA -0.091 4.224 4.320 -0.008 0.000 0.215 127 A C -0.499 177.079 177.584 -0.011 0.000 1.186 127 A CA 0.956 52.965 52.037 -0.046 0.000 0.616 127 A CB -1.349 17.589 19.000 -0.103 0.000 0.823 127 A HN 0.197 nan 8.150 nan 0.000 0.442 128 P HA -0.131 nan 4.420 nan 0.000 0.216 128 P C 1.507 178.909 177.300 0.170 0.000 1.153 128 P CA 1.839 64.999 63.100 0.101 0.000 0.858 128 P CB -0.341 31.419 31.700 0.099 0.000 0.789 129 G N -0.791 108.067 108.800 0.097 0.000 2.848 129 G HA2 -0.137 3.818 3.960 -0.008 0.000 0.208 129 G HA3 -0.137 3.818 3.960 -0.008 0.000 0.208 129 G C 1.289 176.245 174.900 0.093 0.000 1.152 129 G CA 0.240 45.406 45.100 0.109 0.000 0.789 129 G HN 0.227 nan 8.290 nan 0.000 0.531 130 K N -0.364 120.063 120.400 0.045 0.000 2.393 130 K HA 0.186 4.501 4.320 -0.008 0.000 0.193 130 K C 0.522 177.090 176.600 -0.054 0.000 1.026 130 K CA -0.571 55.718 56.287 0.004 0.000 1.064 130 K CB 0.181 32.666 32.500 -0.026 0.000 0.833 130 K HN 0.219 nan 8.250 nan 0.000 0.521 131 L N 2.568 123.742 121.223 -0.081 0.000 2.543 131 L HA -0.101 4.234 4.340 -0.008 0.000 0.285 131 L C 0.013 176.665 176.870 -0.363 0.000 1.236 131 L CA 1.064 55.729 54.840 -0.292 0.000 0.871 131 L CB 0.061 41.898 42.059 -0.369 0.000 1.121 131 L HN 0.114 nan 8.230 nan 0.000 0.501 132 E N 4.175 124.113 120.200 -0.437 0.000 2.199 132 E HA 0.363 4.708 4.350 -0.008 0.000 0.265 132 E C -1.461 174.885 176.600 -0.424 0.000 0.882 132 E CA -0.421 55.824 56.400 -0.258 0.000 0.759 132 E CB 1.336 31.071 29.700 0.059 0.000 1.148 132 E HN 0.284 nan 8.360 nan 0.000 0.412 133 F N 1.033 121.018 119.950 0.057 0.000 2.444 133 F HA 0.392 4.915 4.527 -0.008 0.000 0.342 133 F C 0.452 176.274 175.800 0.038 0.000 1.121 133 F CA -0.533 57.489 58.000 0.037 0.000 0.997 133 F CB 2.032 41.048 39.000 0.026 0.000 1.130 133 F HN 0.156 nan 8.300 nan 0.000 0.454 134 T N 1.936 116.600 114.554 0.185 0.000 2.876 134 T HA 0.666 5.011 4.350 -0.008 0.000 0.289 134 T C -0.002 174.754 174.700 0.094 0.000 1.014 134 T CA -0.790 61.375 62.100 0.107 0.000 0.986 134 T CB 1.268 70.165 68.868 0.049 0.000 1.021 134 T HN 0.788 nan 8.240 nan 0.000 0.458 135 R N 1.190 121.731 120.500 0.068 0.000 2.442 135 R HA 0.728 5.063 4.340 -0.008 0.000 0.291 135 R C 0.101 176.422 176.300 0.035 0.000 1.069 135 R CA 0.143 56.273 56.100 0.050 0.000 1.022 135 R CB -0.954 29.368 30.300 0.037 0.000 0.976 135 R HN 1.057 nan 8.270 nan 0.000 0.443 141 T N 4.550 119.163 114.554 0.098 0.000 2.795 141 T HA 0.590 4.935 4.350 -0.008 0.000 0.282 141 T C -0.204 174.539 174.700 0.071 0.000 0.980 141 T CA -0.370 61.773 62.100 0.072 0.000 1.012 141 T CB 1.134 70.030 68.868 0.045 0.000 0.936 141 T HN 0.237 nan 8.240 nan 0.000 0.457 142 L N 3.980 125.215 121.223 0.020 0.000 2.287 142 L HA 0.584 4.920 4.340 -0.008 0.000 0.287 142 L C -0.829 176.011 176.870 -0.050 0.000 1.022 142 L CA -0.893 53.874 54.840 -0.122 0.000 0.814 142 L CB 1.040 43.003 42.059 -0.160 0.000 1.217 142 L HN 0.570 nan 8.230 nan 0.000 0.420 143 F N 4.139 123.930 119.950 -0.266 0.000 2.467 143 F HA 0.440 4.962 4.527 -0.008 0.000 0.336 143 F C -0.233 175.448 175.800 -0.199 0.000 1.123 143 F CA -0.839 57.051 58.000 -0.184 0.000 0.964 143 F CB 1.463 40.383 39.000 -0.134 0.000 1.136 143 F HN 0.401 nan 8.300 nan 0.000 0.447 144 N N 7.761 125.882 118.700 -0.965 0.000 2.558 144 N HA 0.427 5.163 4.740 -0.008 0.000 0.242 144 N C -2.620 172.297 175.510 -0.987 0.000 0.979 144 N CA -2.645 49.942 53.050 -0.772 0.000 0.931 144 N CB 1.517 39.746 38.487 -0.431 0.000 1.122 144 N HN 0.278 nan 8.380 nan 0.000 0.508 145 P HA 0.105 nan 4.420 nan 0.000 0.249 145 P C -0.466 176.687 177.300 -0.244 0.000 1.593 145 P CA 0.090 62.879 63.100 -0.518 0.000 0.896 145 P CB -0.417 31.153 31.700 -0.216 0.000 1.581 146 T N -3.987 110.435 114.554 -0.220 0.000 2.926 146 T HA 0.511 4.856 4.350 -0.008 0.000 0.289 146 T C -2.443 172.169 174.700 -0.147 0.000 1.054 146 T CA -2.342 59.704 62.100 -0.088 0.000 1.015 146 T CB 1.925 70.824 68.868 0.051 0.000 1.167 146 T HN -0.289 nan 8.240 nan 0.000 0.526 147 P HA 0.173 nan 4.420 nan 0.000 0.249 147 P C -0.837 176.159 177.300 -0.507 0.000 1.241 147 P CA 0.149 63.028 63.100 -0.368 0.000 0.781 147 P CB -0.499 30.941 31.700 -0.435 0.000 1.088 148 Y N -1.470 118.765 120.300 -0.108 0.000 2.509 148 Y HA 0.397 4.942 4.550 -0.008 0.000 0.341 148 Y C 0.599 176.436 175.900 -0.105 0.000 1.038 148 Y CA -1.289 56.774 58.100 -0.061 0.000 1.089 148 Y CB 0.795 39.232 38.460 -0.038 0.000 1.241 148 Y HN -0.243 nan 8.280 nan 0.000 0.468 149 Y N 2.558 122.911 120.300 0.087 0.000 2.402 149 Y HA 0.262 4.807 4.550 -0.007 0.000 0.333 149 Y C -0.212 175.697 175.900 0.016 0.000 1.076 149 Y CA 0.155 58.261 58.100 0.010 0.000 1.299 149 Y CB 0.313 38.750 38.460 -0.038 0.000 1.197 149 Y HN 0.295 nan 8.280 nan 0.000 0.517 150 L N 4.014 125.293 121.223 0.093 0.000 2.296 150 L HA 0.397 4.732 4.340 -0.008 0.000 0.286 150 L C -0.196 176.709 176.870 0.057 0.000 1.023 150 L CA -0.526 54.344 54.840 0.049 0.000 0.812 150 L CB 1.407 43.458 42.059 -0.013 0.000 1.223 150 L HN 0.553 nan 8.230 nan 0.000 0.421 151 T N 3.030 117.618 114.554 0.058 0.000 2.781 151 T HA 0.341 4.686 4.350 -0.008 0.000 0.305 151 T C -0.009 174.731 174.700 0.067 0.000 1.001 151 T CA -0.339 61.799 62.100 0.062 0.000 0.950 151 T CB 0.976 69.876 68.868 0.053 0.000 0.955 151 T HN 0.155 nan 8.240 nan 0.000 0.471 152 V N 5.149 125.100 119.914 0.062 0.000 2.383 152 V HA 0.629 4.745 4.120 -0.008 0.000 0.275 152 V C 0.720 176.870 176.094 0.093 0.000 1.036 152 V CA -0.673 61.675 62.300 0.081 0.000 0.889 152 V CB 1.031 32.860 31.823 0.010 0.000 0.985 152 V HN 1.038 nan 8.190 nan 0.000 0.459 153 T N -0.240 114.386 114.554 0.120 0.000 2.901 153 T HA 0.567 4.913 4.350 -0.008 0.000 0.293 153 T C -0.368 174.403 174.700 0.118 0.000 1.084 153 T CA -0.547 61.612 62.100 0.099 0.000 1.008 153 T CB 1.776 70.689 68.868 0.076 0.000 1.170 153 T HN 0.520 nan 8.240 nan 0.000 0.509 154 D N -0.416 120.034 120.400 0.083 0.000 2.772 154 D HA -0.116 4.519 4.640 -0.008 0.000 0.233 154 D C -0.509 175.850 176.300 0.099 0.000 1.143 154 D CA 0.451 54.495 54.000 0.074 0.000 0.700 154 D CB -1.294 39.541 40.800 0.060 0.000 1.076 154 D HN 0.597 nan 8.370 nan 0.000 0.430 155 L N 0.367 121.652 121.223 0.103 0.000 2.361 155 L HA 0.279 4.614 4.340 -0.008 0.000 0.278 155 L C 0.138 177.041 176.870 0.056 0.000 1.113 155 L CA 0.330 55.235 54.840 0.109 0.000 0.849 155 L CB 0.453 42.567 42.059 0.092 0.000 1.155 155 L HN -0.053 nan 8.230 nan 0.000 0.452 156 K N 4.960 125.382 120.400 0.037 0.000 2.397 156 K HA 0.738 5.053 4.320 -0.008 0.000 0.253 156 K C -1.052 175.529 176.600 -0.033 0.000 0.932 156 K CA -0.803 55.486 56.287 0.003 0.000 0.795 156 K CB 1.967 34.468 32.500 0.001 0.000 1.159 156 K HN 0.645 nan 8.250 nan 0.000 0.424 157 A N 2.298 125.097 122.820 -0.034 0.000 2.280 157 A HA 0.610 4.926 4.320 -0.008 0.000 0.320 157 A C 0.882 178.446 177.584 -0.034 0.000 1.366 157 A CA 0.406 52.412 52.037 -0.051 0.000 0.938 157 A CB 0.014 18.991 19.000 -0.040 0.000 1.157 157 A HN 0.925 nan 8.150 nan 0.000 0.536 158 G N 2.204 110.981 108.800 -0.038 0.000 2.815 158 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.326 158 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.326 158 G C 0.867 175.756 174.900 -0.018 0.000 1.191 158 G CA 1.237 46.322 45.100 -0.025 0.000 0.965 158 G HN 2.015 nan 8.290 nan 0.000 0.564 159 N N 0.106 118.799 118.700 -0.012 0.000 2.160 159 N HA 0.656 5.391 4.740 -0.008 0.000 0.226 159 N C 0.624 176.131 175.510 -0.004 0.000 1.256 159 N CA 1.612 54.657 53.050 -0.008 0.000 0.890 159 N CB 0.319 38.802 38.487 -0.007 0.000 1.116 159 N HN 1.573 nan 8.380 nan 0.000 0.517 160 K N 0.842 121.240 120.400 -0.005 0.000 2.248 160 K HA 0.659 4.975 4.320 -0.008 0.000 0.281 160 K C 0.120 176.722 176.600 0.003 0.000 1.054 160 K CA -0.438 55.849 56.287 -0.000 0.000 0.903 160 K CB 0.173 32.673 32.500 0.000 0.000 1.077 160 K HN 0.358 nan 8.250 nan 0.000 0.474 161 S N 2.115 117.819 115.700 0.007 0.000 2.533 161 S HA 0.339 4.805 4.470 -0.008 0.000 0.282 161 S C 0.326 174.936 174.600 0.016 0.000 1.304 161 S CA -0.381 57.827 58.200 0.013 0.000 1.063 161 S CB -0.218 62.990 63.200 0.013 0.000 0.881 161 S HN 0.521 nan 8.310 nan 0.000 0.493 162 L N 2.327 123.564 121.223 0.022 0.000 2.376 162 L HA 0.477 4.813 4.340 -0.008 0.000 0.267 162 L C 0.853 177.742 176.870 0.031 0.000 1.035 162 L CA -1.039 53.816 54.840 0.026 0.000 0.800 162 L CB 0.661 42.737 42.059 0.029 0.000 1.290 162 L HN 0.650 nan 8.230 nan 0.000 0.462 163 E N 0.286 120.505 120.200 0.032 0.000 2.373 163 E HA 0.124 4.469 4.350 -0.008 0.000 0.263 163 E C -0.881 175.745 176.600 0.042 0.000 1.073 163 E CA -0.808 55.612 56.400 0.033 0.000 0.894 163 E CB 0.429 30.147 29.700 0.030 0.000 1.008 163 E HN 0.345 nan 8.360 nan 0.000 0.420 164 N N 0.858 119.584 118.700 0.044 0.000 2.441 164 N HA 0.093 4.828 4.740 -0.008 0.000 0.251 164 N C -0.537 175.005 175.510 0.054 0.000 1.242 164 N CA 0.331 53.413 53.050 0.052 0.000 0.898 164 N CB 1.324 39.843 38.487 0.053 0.000 1.100 164 N HN 0.582 nan 8.380 nan 0.000 0.443 165 T N 0.237 114.825 114.554 0.057 0.000 2.816 165 T HA 0.588 4.933 4.350 -0.008 0.000 0.299 165 T C -1.353 173.385 174.700 0.063 0.000 1.230 165 T CA -0.710 61.424 62.100 0.057 0.000 1.007 165 T CB 0.969 69.864 68.868 0.045 0.000 1.289 165 T HN 0.400 nan 8.240 nan 0.000 0.508 166 M N 3.329 122.976 119.600 0.078 0.000 2.259 166 M HA 0.657 5.133 4.480 -0.008 0.000 0.304 166 M C -1.756 174.591 176.300 0.077 0.000 1.019 166 M CA -0.682 54.677 55.300 0.099 0.000 0.922 166 M CB 1.374 34.068 32.600 0.158 0.000 1.600 166 M HN 0.384 nan 8.290 nan 0.000 0.433 167 V N 6.516 126.446 119.914 0.026 0.000 2.347 167 V HA 0.500 4.616 4.120 -0.008 0.000 0.280 167 V C -2.251 173.761 176.094 -0.137 0.000 1.021 167 V CA -1.679 60.589 62.300 -0.053 0.000 0.847 167 V CB 0.715 32.466 31.823 -0.120 0.000 0.990 167 V HN 0.699 nan 8.190 nan 0.000 0.444 168 P HA 0.213 nan 4.420 nan 0.000 0.269 168 P C -2.717 174.265 177.300 -0.529 0.000 1.209 168 P CA -1.786 60.946 63.100 -0.614 0.000 0.776 168 P CB -0.342 31.151 31.700 -0.346 0.000 0.876 169 P HA -0.067 nan 4.420 nan 0.000 0.260 169 P C 0.165 177.293 177.300 -0.287 0.000 1.185 169 P CA 0.928 63.779 63.100 -0.414 0.000 0.763 169 P CB -0.149 31.325 31.700 -0.376 0.000 0.776 170 Q N -0.654 118.985 119.800 -0.270 0.000 2.489 170 Q HA -0.155 4.180 4.340 -0.008 0.000 0.259 170 Q C 0.544 176.510 176.000 -0.057 0.000 0.934 170 Q CA 1.707 57.406 55.803 -0.172 0.000 1.131 170 Q CB -2.378 26.319 28.738 -0.068 0.000 1.472 170 Q HN 0.738 nan 8.270 nan 0.000 0.560 171 G N -0.208 108.519 108.800 -0.123 0.000 2.788 171 G HA2 0.732 4.687 3.960 -0.008 0.000 0.293 171 G HA3 0.732 4.687 3.960 -0.008 0.000 0.293 171 G C -0.569 174.373 174.900 0.069 0.000 1.305 171 G CA -0.735 44.368 45.100 0.005 0.000 1.005 171 G HN 0.028 nan 8.290 nan 0.000 0.496 172 K N -1.100 119.370 120.400 0.118 0.000 2.395 172 K HA 0.814 5.129 4.320 -0.008 0.000 0.247 172 K C -1.775 174.853 176.600 0.047 0.000 0.973 172 K CA -0.923 55.436 56.287 0.120 0.000 0.828 172 K CB 2.794 35.381 32.500 0.146 0.000 1.272 172 K HN 0.322 nan 8.250 nan 0.000 0.439 173 V N 0.732 120.666 119.914 0.034 0.000 3.012 173 V HA 0.317 4.432 4.120 -0.008 0.000 0.307 173 V C -1.190 174.924 176.094 0.034 0.000 1.166 173 V CA -0.579 61.738 62.300 0.029 0.000 0.974 173 V CB 2.713 34.548 31.823 0.020 0.000 1.040 173 V HN 0.923 nan 8.190 nan 0.000 0.428 174 T N 3.704 118.279 114.554 0.035 0.000 2.771 174 T HA 0.560 4.906 4.350 -0.008 0.000 0.281 174 T C -0.564 174.160 174.700 0.040 0.000 0.982 174 T CA -0.269 61.854 62.100 0.039 0.000 0.978 174 T CB 1.381 70.268 68.868 0.032 0.000 0.930 174 T HN 0.368 nan 8.240 nan 0.000 0.447 175 V N 3.439 123.383 119.914 0.049 0.000 2.347 175 V HA 0.488 4.604 4.120 -0.008 0.000 0.280 175 V C 0.826 176.944 176.094 0.039 0.000 1.021 175 V CA -1.134 61.193 62.300 0.046 0.000 0.847 175 V CB 0.701 32.559 31.823 0.058 0.000 0.990 175 V HN 1.069 nan 8.190 nan 0.000 0.444 176 N N 5.672 124.390 118.700 0.030 0.000 2.513 176 N HA 0.588 5.323 4.740 -0.008 0.000 0.268 176 N C -0.329 175.195 175.510 0.023 0.000 1.180 176 N CA -0.030 53.035 53.050 0.025 0.000 0.948 176 N CB 0.665 39.164 38.487 0.020 0.000 1.083 176 N HN 0.634 nan 8.380 nan 0.000 0.455 184 G N -0.897 107.893 108.800 -0.017 0.000 2.312 184 G HA2 0.436 4.391 3.960 -0.008 0.000 0.347 184 G HA3 0.436 4.391 3.960 -0.008 0.000 0.347 184 G C -1.632 173.245 174.900 -0.038 0.000 1.564 184 G CA -0.174 44.912 45.100 -0.024 0.000 0.981 184 G HN 0.688 nan 8.290 nan 0.000 0.678 185 D N -0.331 120.046 120.400 -0.039 0.000 2.382 185 D HA 0.443 5.079 4.640 -0.008 0.000 0.245 185 D C 0.699 176.948 176.300 -0.084 0.000 1.120 185 D CA 0.452 54.421 54.000 -0.051 0.000 0.890 185 D CB 0.890 41.667 40.800 -0.037 0.000 1.201 185 D HN 0.393 nan 8.370 nan 0.000 0.433 186 I N 2.676 123.163 120.570 -0.138 0.000 2.312 186 I HA 0.218 4.383 4.170 -0.008 0.000 0.290 186 I C 0.281 176.329 176.117 -0.115 0.000 1.008 186 I CA -0.346 60.822 61.300 -0.220 0.000 1.226 186 I CB 0.973 38.632 38.000 -0.569 0.000 1.371 186 I HN 0.357 nan 8.210 nan 0.000 0.468 187 T N 3.163 117.695 114.554 -0.036 0.000 2.908 187 T HA 0.798 5.143 4.350 -0.008 0.000 0.290 187 T C -0.740 174.045 174.700 0.142 0.000 1.034 187 T CA -0.707 61.394 62.100 0.001 0.000 1.010 187 T CB 2.004 70.847 68.868 -0.042 0.000 1.068 187 T HN 0.565 nan 8.240 nan 0.000 0.481 188 Y N -1.846 118.451 120.300 -0.005 0.000 2.741 188 Y HA 0.769 5.314 4.550 -0.007 0.000 0.339 188 Y C -1.554 174.368 175.900 0.036 0.000 1.226 188 Y CA -1.483 56.635 58.100 0.029 0.000 1.072 188 Y CB 1.000 39.508 38.460 0.080 0.000 1.331 188 Y HN 0.761 nan 8.280 nan 0.000 0.453 189 K N 0.399 120.923 120.400 0.207 0.000 2.395 189 K HA 0.811 5.126 4.320 -0.008 0.000 0.245 189 K C -1.200 175.545 176.600 0.241 0.000 1.017 189 K CA -0.754 55.603 56.287 0.116 0.000 0.852 189 K CB 2.561 35.096 32.500 0.058 0.000 1.311 189 K HN 0.923 nan 8.250 nan 0.000 0.452 190 T N -2.148 112.499 114.554 0.156 0.000 2.901 190 T HA 0.598 4.944 4.350 -0.008 0.000 0.293 190 T C -0.368 174.373 174.700 0.067 0.000 1.084 190 T CA -0.842 61.336 62.100 0.131 0.000 1.008 190 T CB 0.783 69.727 68.868 0.128 0.000 1.170 190 T HN 0.356 nan 8.240 nan 0.000 0.509 191 I N 3.281 123.880 120.570 0.049 0.000 2.336 191 I HA 0.339 4.504 4.170 -0.008 0.000 0.292 191 I C 0.441 176.556 176.117 -0.004 0.000 0.991 191 I CA -0.919 60.397 61.300 0.027 0.000 1.227 191 I CB 1.214 39.230 38.000 0.027 0.000 1.366 191 I HN 0.804 nan 8.210 nan 0.000 0.466 192 N N 3.839 122.531 118.700 -0.013 0.000 2.431 192 N HA 0.099 4.835 4.740 -0.008 0.000 0.289 192 N C 0.377 175.797 175.510 -0.150 0.000 1.277 192 N CA -0.366 52.643 53.050 -0.070 0.000 0.972 192 N CB 0.316 38.787 38.487 -0.026 0.000 1.143 192 N HN 0.361 nan 8.380 nan 0.000 0.578 193 D N -1.578 118.622 120.400 -0.333 0.000 2.218 193 D HA -0.120 4.515 4.640 -0.008 0.000 0.204 193 D C 0.606 176.590 176.300 -0.526 0.000 0.976 193 D CA 1.360 55.060 54.000 -0.499 0.000 0.853 193 D CB -0.293 40.054 40.800 -0.756 0.000 0.939 193 D HN 0.579 nan 8.370 nan 0.000 0.481 194 Y N -1.027 119.256 120.300 -0.030 0.000 2.468 194 Y HA 0.314 4.859 4.550 -0.008 0.000 0.268 194 Y C 1.840 177.728 175.900 -0.019 0.000 1.177 194 Y CA 0.009 58.094 58.100 -0.026 0.000 1.265 194 Y CB 0.510 38.955 38.460 -0.025 0.000 1.103 194 Y HN -0.030 nan 8.280 nan 0.000 0.522 195 G N 0.223 109.055 108.800 0.054 0.000 2.159 195 G HA2 -0.220 3.736 3.960 -0.008 0.000 0.256 195 G HA3 -0.220 3.736 3.960 -0.008 0.000 0.256 195 G C 0.262 175.195 174.900 0.055 0.000 0.977 195 G CA -0.005 45.121 45.100 0.043 0.000 0.652 195 G HN 0.625 nan 8.290 nan 0.000 0.531 196 A N -0.423 122.443 122.820 0.078 0.000 2.269 196 A HA 0.850 5.165 4.320 -0.008 0.000 0.319 196 A C 0.349 177.962 177.584 0.048 0.000 1.110 196 A CA -0.574 51.502 52.037 0.064 0.000 0.847 196 A CB 0.866 19.915 19.000 0.081 0.000 1.161 196 A HN 0.727 nan 8.150 nan 0.000 0.497 197 L N 1.599 122.844 121.223 0.037 0.000 2.305 197 L HA 0.324 4.660 4.340 -0.008 0.000 0.281 197 L C 1.225 178.110 176.870 0.024 0.000 1.085 197 L CA -0.476 54.382 54.840 0.030 0.000 0.813 197 L CB 1.445 43.519 42.059 0.024 0.000 1.157 197 L HN 1.025 nan 8.230 nan 0.000 0.436 198 T N -0.419 114.147 114.554 0.020 0.000 2.732 198 T HA 0.230 4.576 4.350 -0.008 0.000 0.287 198 T C 0.185 174.878 174.700 -0.012 0.000 0.993 198 T CA -0.806 61.297 62.100 0.005 0.000 0.966 198 T CB 0.920 69.788 68.868 0.001 0.000 1.047 198 T HN 0.500 nan 8.240 nan 0.000 0.527 199 E N 0.280 120.463 120.200 -0.029 0.000 2.374 199 E HA 0.112 4.457 4.350 -0.008 0.000 0.260 199 E C 0.171 176.722 176.600 -0.082 0.000 1.101 199 E CA -0.471 55.902 56.400 -0.044 0.000 0.907 199 E CB 0.659 30.333 29.700 -0.043 0.000 1.014 199 E HN 0.619 nan 8.360 nan 0.000 0.427 200 Q N 1.142 120.889 119.800 -0.089 0.000 2.349 200 Q HA 0.079 4.415 4.340 -0.008 0.000 0.287 200 Q C -1.222 174.654 176.000 -0.208 0.000 1.044 200 Q CA 0.063 55.779 55.803 -0.144 0.000 0.918 200 Q CB 0.641 29.319 28.738 -0.099 0.000 1.242 200 Q HN 0.187 nan 8.270 nan 0.000 0.405 201 V N 2.358 122.043 119.914 -0.383 0.000 2.735 201 V HA 0.687 4.802 4.120 -0.008 0.000 0.310 201 V C -0.138 175.721 176.094 -0.393 0.000 1.061 201 V CA -0.512 61.533 62.300 -0.424 0.000 0.913 201 V CB 1.619 33.089 31.823 -0.587 0.000 1.005 201 V HN 0.873 nan 8.190 nan 0.000 0.428 202 R N 1.911 122.310 120.500 -0.169 0.000 2.255 202 R HA 0.808 5.143 4.340 -0.008 0.000 0.326 202 R C 0.193 176.522 176.300 0.048 0.000 0.986 202 R CA 0.130 56.191 56.100 -0.065 0.000 0.847 202 R CB 1.140 31.416 30.300 -0.040 0.000 1.111 202 R HN 1.229 nan 8.270 nan 0.000 0.452 203 G N -0.007 108.858 108.800 0.110 0.000 2.552 203 G HA2 0.666 4.622 3.960 -0.008 0.000 0.324 203 G HA3 0.666 4.622 3.960 -0.008 0.000 0.324 203 G C -0.471 174.474 174.900 0.075 0.000 1.217 203 G CA 0.129 45.378 45.100 0.247 0.000 0.989 203 G HN 1.582 nan 8.290 nan 0.000 0.490 204 V N -1.787 118.220 119.914 0.154 0.000 2.733 204 V HA 0.692 4.808 4.120 -0.008 0.000 0.306 204 V C 0.181 176.356 176.094 0.134 0.000 1.084 204 V CA -0.993 61.357 62.300 0.083 0.000 0.905 204 V CB 0.970 32.840 31.823 0.078 0.000 1.010 204 V HN 0.628 nan 8.190 nan 0.000 0.424 205 V N 0.000 119.960 119.914 0.076 0.000 2.409 205 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 205 V CA 0.000 62.371 62.300 0.118 0.000 1.235 205 V CB 0.000 31.859 31.823 0.060 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556