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 2yy6_1_B DATA FIRST_RESID 2 DATA SEQUENCE RVILFDLDGT LIDSAKDIAL ALEKTLKELG LEEYYPDNVT KYIGGGVRAL DATA SEQUENCE LEKVLKDKFR EEYVEVFRKH YLENPVVYTK PYPEIPYTLE ALKSKGFKLA DATA SEQUENCE VVSNKLEELS KKILDILNLS GYFDLIVGGD TFGEKKPSPT PVLKTLEILG DATA SEQUENCE EEPEKALIVG DTDADIEAGK RAGTKTALAL WGYVKLNSQI PDFTLSRPSD DATA SEQUENCE LVKLXDN 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.522 176.300 0.371 0.000 0.893 2 R CA 0.000 56.368 56.100 0.447 0.000 0.921 2 R CB 0.000 30.461 30.300 0.268 0.000 0.687 3 V N 2.389 122.401 119.914 0.163 0.000 2.680 3 V HA 0.589 4.709 4.120 0.000 0.000 0.309 3 V C -0.864 175.247 176.094 0.029 0.000 1.052 3 V CA -0.732 61.643 62.300 0.125 0.000 0.908 3 V CB 1.973 33.857 31.823 0.102 0.000 1.001 3 V HN 0.096 nan 8.190 nan 0.000 0.431 4 I N 5.177 125.772 120.570 0.041 0.000 2.468 4 I HA 0.449 4.619 4.170 0.000 0.000 0.285 4 I C -0.510 175.600 176.117 -0.010 0.000 1.039 4 I CA -0.119 61.130 61.300 -0.085 0.000 1.074 4 I CB 1.779 39.663 38.000 -0.192 0.000 1.228 4 I HN 0.333 nan 8.210 nan 0.000 0.436 5 L N 5.830 127.000 121.223 -0.090 0.000 2.282 5 L HA 0.568 4.909 4.340 0.000 0.000 0.288 5 L C -0.817 175.991 176.870 -0.103 0.000 1.033 5 L CA -0.413 54.437 54.840 0.017 0.000 0.807 5 L CB 0.645 42.720 42.059 0.026 0.000 1.209 5 L HN 0.327 nan 8.230 nan 0.000 0.423 6 F N 0.700 120.694 119.950 0.072 0.000 2.458 6 F HA 0.337 4.864 4.527 -0.000 0.000 0.330 6 F C 0.724 176.542 175.800 0.030 0.000 1.082 6 F CA -0.479 57.563 58.000 0.071 0.000 0.995 6 F CB 1.435 40.509 39.000 0.123 0.000 1.170 6 F HN 0.438 nan 8.300 nan 0.000 0.478 7 D N 1.462 122.002 120.400 0.234 0.000 2.313 7 D HA 0.153 4.793 4.640 0.000 0.000 0.247 7 D C 0.408 176.820 176.300 0.187 0.000 1.094 7 D CA -0.050 54.041 54.000 0.151 0.000 0.925 7 D CB 1.821 42.685 40.800 0.107 0.000 1.188 7 D HN 0.407 nan 8.370 nan 0.000 0.430 8 L N 2.030 123.334 121.223 0.136 0.000 2.255 8 L HA 0.135 4.475 4.340 0.000 0.000 0.196 8 L C 0.160 177.147 176.870 0.195 0.000 1.202 8 L CA 0.898 55.819 54.840 0.135 0.000 0.819 8 L CB -0.422 41.690 42.059 0.088 0.000 1.006 8 L HN 0.313 nan 8.230 nan 0.000 0.480 9 D N 0.439 120.956 120.400 0.196 0.000 2.472 9 D HA 0.249 4.889 4.640 0.000 0.000 0.237 9 D C 1.127 177.620 176.300 0.322 0.000 1.141 9 D CA 1.293 55.451 54.000 0.264 0.000 0.875 9 D CB 0.456 41.400 40.800 0.240 0.000 1.192 9 D HN 0.709 nan 8.370 nan 0.000 0.450 10 G N 1.787 110.845 108.800 0.430 0.000 2.220 10 G HA2 -0.358 3.602 3.960 0.000 0.000 0.269 10 G HA3 -0.358 3.602 3.960 0.000 0.000 0.269 10 G C 1.054 176.033 174.900 0.133 0.000 0.977 10 G CA 1.164 46.448 45.100 0.305 0.000 0.634 10 G HN 0.558 nan 8.290 nan 0.000 0.539 11 T N -0.522 114.189 114.554 0.263 0.000 3.311 11 T HA 0.335 4.685 4.350 0.000 0.000 0.239 11 T C 2.305 177.362 174.700 0.596 0.000 0.976 11 T CA 0.782 63.011 62.100 0.217 0.000 1.283 11 T CB -0.044 68.936 68.868 0.188 0.000 1.113 11 T HN 0.123 nan 8.240 nan 0.000 0.392 12 L N 1.146 122.659 121.223 0.484 0.000 2.162 12 L HA 0.416 4.757 4.340 0.000 0.000 0.205 12 L C 0.718 177.815 176.870 0.379 0.000 1.086 12 L CA 0.584 55.668 54.840 0.407 0.000 0.778 12 L CB 0.004 42.188 42.059 0.207 0.000 0.928 12 L HN 0.376 nan 8.230 nan 0.000 0.446 13 I N -4.531 116.211 120.570 0.286 0.000 2.689 13 I HA 0.406 4.576 4.170 0.000 0.000 0.299 13 I C -1.092 174.911 176.117 -0.192 0.000 1.059 13 I CA -0.849 60.469 61.300 0.030 0.000 1.055 13 I CB 2.273 40.320 38.000 0.078 0.000 1.243 13 I HN -0.246 nan 8.210 nan 0.000 0.425 14 D N 4.122 124.186 120.400 -0.560 0.000 2.441 14 D HA 0.215 4.855 4.640 0.000 0.000 0.221 14 D C 0.486 176.796 176.300 0.017 0.000 1.156 14 D CA -0.130 53.582 54.000 -0.481 0.000 0.896 14 D CB 1.040 41.436 40.800 -0.674 0.000 1.028 14 D HN 0.700 nan 8.370 nan 0.000 0.509 15 S N 1.646 117.487 115.700 0.234 0.000 2.578 15 S HA 0.258 4.728 4.470 0.000 0.000 0.231 15 S C 1.754 176.493 174.600 0.232 0.000 0.994 15 S CA 0.061 58.408 58.200 0.245 0.000 0.956 15 S CB 0.746 64.104 63.200 0.263 0.000 0.870 15 S HN 0.328 nan 8.310 nan 0.000 0.494 16 A N 2.840 125.819 122.820 0.265 0.000 1.917 16 A HA -0.135 4.185 4.320 0.000 0.000 0.219 16 A C 2.197 179.828 177.584 0.077 0.000 1.182 16 A CA 1.814 53.899 52.037 0.081 0.000 0.633 16 A CB -0.631 18.363 19.000 -0.010 0.000 0.819 16 A HN 0.514 nan 8.150 nan 0.000 0.448 17 K N -0.596 119.860 120.400 0.094 0.000 1.978 17 K HA -0.177 4.143 4.320 0.000 0.000 0.214 17 K C 1.748 178.391 176.600 0.071 0.000 1.049 17 K CA 1.718 58.016 56.287 0.018 0.000 0.939 17 K CB -0.267 32.189 32.500 -0.073 0.000 0.721 17 K HN 0.409 nan 8.250 nan 0.000 0.441 18 D N 0.544 121.055 120.400 0.184 0.000 2.133 18 D HA -0.171 4.469 4.640 0.000 0.000 0.195 18 D C 1.860 178.261 176.300 0.168 0.000 0.997 18 D CA 1.077 55.229 54.000 0.254 0.000 0.840 18 D CB -0.216 40.810 40.800 0.376 0.000 0.947 18 D HN 0.086 nan 8.370 nan 0.000 0.452 19 I N 1.569 122.197 120.570 0.096 0.000 2.099 19 I HA -0.234 3.936 4.170 0.000 0.000 0.239 19 I C 2.525 178.711 176.117 0.114 0.000 1.066 19 I CA 0.991 62.299 61.300 0.013 0.000 1.324 19 I CB -1.014 36.996 38.000 0.017 0.000 1.037 19 I HN -0.081 nan 8.210 nan 0.000 0.401 20 A N -0.112 122.775 122.820 0.112 0.000 1.948 20 A HA -0.230 4.090 4.320 0.000 0.000 0.220 20 A C 2.402 180.081 177.584 0.157 0.000 1.177 20 A CA 1.841 53.985 52.037 0.179 0.000 0.636 20 A CB -1.065 18.030 19.000 0.158 0.000 0.815 20 A HN 0.417 nan 8.150 nan 0.000 0.449 21 L N -0.902 120.361 121.223 0.067 0.000 1.976 21 L HA -0.183 4.157 4.340 0.000 0.000 0.209 21 L C 3.091 179.937 176.870 -0.040 0.000 1.071 21 L CA 1.447 56.293 54.840 0.010 0.000 0.746 21 L CB -0.435 41.655 42.059 0.051 0.000 0.890 21 L HN 0.412 nan 8.230 nan 0.000 0.432 22 A N -0.652 122.122 122.820 -0.077 0.000 1.940 22 A HA -0.257 4.064 4.320 0.000 0.000 0.219 22 A C 2.165 179.569 177.584 -0.300 0.000 1.176 22 A CA 1.976 53.837 52.037 -0.294 0.000 0.631 22 A CB -0.849 17.777 19.000 -0.624 0.000 0.814 22 A HN 0.399 nan 8.150 nan 0.000 0.446 23 L N 0.102 121.359 121.223 0.058 0.000 2.017 23 L HA -0.168 4.173 4.340 0.000 0.000 0.208 23 L C 2.286 179.268 176.870 0.187 0.000 1.073 23 L CA 2.769 57.840 54.840 0.385 0.000 0.745 23 L CB -0.690 41.652 42.059 0.472 0.000 0.894 23 L HN 0.606 nan 8.230 nan 0.000 0.432 24 E N -0.589 119.659 120.200 0.080 0.000 2.085 24 E HA -0.278 4.072 4.350 0.000 0.000 0.194 24 E C 2.190 178.677 176.600 -0.188 0.000 0.994 24 E CA 1.463 57.755 56.400 -0.180 0.000 0.801 24 E CB -0.055 29.418 29.700 -0.380 0.000 0.743 24 E HN 0.510 nan 8.360 nan 0.000 0.453 25 K N -0.449 119.810 120.400 -0.236 0.000 2.057 25 K HA -0.080 4.240 4.320 0.000 0.000 0.206 25 K C 2.253 178.565 176.600 -0.480 0.000 1.050 25 K CA 1.605 57.646 56.287 -0.409 0.000 0.935 25 K CB -0.074 32.078 32.500 -0.580 0.000 0.715 25 K HN 0.137 nan 8.250 nan 0.000 0.439 26 T N 2.154 116.518 114.554 -0.318 0.000 2.674 26 T HA -0.108 4.242 4.350 0.000 0.000 0.265 26 T C 1.890 176.553 174.700 -0.062 0.000 1.039 26 T CA 1.050 63.102 62.100 -0.080 0.000 1.150 26 T CB -0.215 68.753 68.868 0.166 0.000 0.864 26 T HN 0.107 nan 8.240 nan 0.000 0.427 27 L N 1.390 122.597 121.223 -0.026 0.000 2.042 27 L HA -0.162 4.178 4.340 0.000 0.000 0.210 27 L C 2.870 179.705 176.870 -0.059 0.000 1.076 27 L CA 1.397 56.220 54.840 -0.027 0.000 0.749 27 L CB -0.649 41.450 42.059 0.066 0.000 0.893 27 L HN 0.258 nan 8.230 nan 0.000 0.432 28 K N 1.030 121.376 120.400 -0.090 0.000 2.063 28 K HA -0.271 4.049 4.320 0.000 0.000 0.208 28 K C 1.766 178.324 176.600 -0.070 0.000 1.048 28 K CA 2.016 58.248 56.287 -0.092 0.000 0.928 28 K CB -0.270 32.153 32.500 -0.129 0.000 0.713 28 K HN 0.426 nan 8.250 nan 0.000 0.442 29 E N 0.424 120.580 120.200 -0.073 0.000 2.208 29 E HA -0.058 4.292 4.350 0.000 0.000 0.193 29 E C 1.969 178.557 176.600 -0.020 0.000 0.988 29 E CA 0.393 56.785 56.400 -0.014 0.000 0.828 29 E CB 0.102 29.847 29.700 0.075 0.000 0.763 29 E HN 0.390 nan 8.360 nan 0.000 0.478 30 L N -0.754 120.428 121.223 -0.069 0.000 2.529 30 L HA 0.210 4.550 4.340 0.000 0.000 0.223 30 L C 1.336 178.164 176.870 -0.070 0.000 1.113 30 L CA 0.447 55.217 54.840 -0.116 0.000 0.861 30 L CB 0.291 42.150 42.059 -0.334 0.000 1.012 30 L HN 0.307 nan 8.230 nan 0.000 0.461 31 G N 0.874 109.650 108.800 -0.040 0.000 2.160 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 31 G C 0.345 175.259 174.900 0.024 0.000 1.022 31 G CA 0.036 45.131 45.100 -0.008 0.000 0.741 31 G HN 0.323 nan 8.290 nan 0.000 0.508 32 L N -0.461 120.776 121.223 0.023 0.000 3.110 32 L HA 0.353 4.693 4.340 0.000 0.000 0.266 32 L C 1.854 178.816 176.870 0.153 0.000 1.257 32 L CA -0.031 54.895 54.840 0.144 0.000 1.038 32 L CB 0.716 42.819 42.059 0.073 0.000 1.395 32 L HN 0.169 nan 8.230 nan 0.000 0.566 33 E N 1.667 121.895 120.200 0.046 0.000 2.160 33 E HA -0.254 4.096 4.350 0.000 0.000 0.195 33 E C 2.052 178.655 176.600 0.005 0.000 0.991 33 E CA 1.619 58.030 56.400 0.018 0.000 0.810 33 E CB 0.186 29.864 29.700 -0.036 0.000 0.742 33 E HN 0.538 nan 8.360 nan 0.000 0.466 34 E N -0.457 119.682 120.200 -0.101 0.000 2.209 34 E HA -0.236 4.115 4.350 0.000 0.000 0.196 34 E C 1.168 177.583 176.600 -0.309 0.000 0.993 34 E CA 1.161 57.407 56.400 -0.256 0.000 0.819 34 E CB -0.688 28.750 29.700 -0.437 0.000 0.745 34 E HN 0.532 nan 8.360 nan 0.000 0.477 35 Y N -0.176 120.131 120.300 0.011 0.000 2.490 35 Y HA 0.095 4.645 4.550 0.001 0.000 0.281 35 Y C 0.659 176.519 175.900 -0.067 0.000 1.174 35 Y CA -0.525 57.561 58.100 -0.023 0.000 1.295 35 Y CB -0.410 38.036 38.460 -0.023 0.000 1.062 35 Y HN -0.016 nan 8.280 nan 0.000 0.522 36 Y N 3.544 123.831 120.300 -0.022 0.000 2.610 36 Y HA 0.143 4.693 4.550 0.000 0.000 0.332 36 Y C -2.228 173.595 175.900 -0.128 0.000 1.201 36 Y CA -3.252 54.798 58.100 -0.084 0.000 1.465 36 Y CB 0.385 38.804 38.460 -0.070 0.000 1.283 36 Y HN -0.042 nan 8.280 nan 0.000 0.563 37 P HA 0.059 nan 4.420 nan 0.000 0.271 37 P C -0.177 176.977 177.300 -0.244 0.000 1.216 37 P CA -0.011 62.773 63.100 -0.527 0.000 0.776 37 P CB 0.906 32.095 31.700 -0.851 0.000 0.881 38 D N 0.461 120.819 120.400 -0.070 0.000 2.117 38 D HA -0.098 4.542 4.640 0.000 0.000 0.197 38 D C 0.377 176.686 176.300 0.015 0.000 0.987 38 D CA 1.718 55.722 54.000 0.006 0.000 0.829 38 D CB -0.272 40.541 40.800 0.023 0.000 0.961 38 D HN 0.285 nan 8.370 nan 0.000 0.460 39 N N -0.663 118.053 118.700 0.026 0.000 2.682 39 N HA 0.130 4.870 4.740 0.000 0.000 0.252 39 N C 0.475 176.030 175.510 0.076 0.000 1.081 39 N CA -0.150 52.926 53.050 0.042 0.000 0.844 39 N CB 1.574 40.089 38.487 0.048 0.000 1.167 39 N HN -0.286 nan 8.380 nan 0.000 0.523 40 V N 0.342 120.248 119.914 -0.013 0.000 2.626 40 V HA -0.198 3.922 4.120 0.000 0.000 0.252 40 V C 2.215 178.350 176.094 0.069 0.000 1.067 40 V CA 2.110 64.393 62.300 -0.029 0.000 1.081 40 V CB -1.276 30.430 31.823 -0.194 0.000 0.686 40 V HN 0.757 nan 8.190 nan 0.000 0.468 41 T N 0.447 115.002 114.554 0.000 0.000 2.946 41 T HA -0.213 4.137 4.350 0.000 0.000 0.271 41 T C 1.393 176.032 174.700 -0.102 0.000 1.104 41 T CA 1.514 63.562 62.100 -0.087 0.000 1.114 41 T CB -0.519 68.293 68.868 -0.094 0.000 0.867 41 T HN 0.704 nan 8.240 nan 0.000 0.513 42 K N -0.496 119.868 120.400 -0.061 0.000 2.404 42 K HA 0.260 4.580 4.320 0.000 0.000 0.194 42 K C 0.837 177.236 176.600 -0.336 0.000 1.023 42 K CA 0.208 56.379 56.287 -0.194 0.000 1.094 42 K CB -0.179 32.175 32.500 -0.242 0.000 0.841 42 K HN 0.381 nan 8.250 nan 0.000 0.523 43 Y N 0.806 121.026 120.300 -0.133 0.000 2.498 43 Y HA 0.329 4.879 4.550 -0.000 0.000 0.259 43 Y C 0.515 176.331 175.900 -0.140 0.000 1.086 43 Y CA -0.735 57.285 58.100 -0.132 0.000 1.287 43 Y CB 0.532 38.904 38.460 -0.147 0.000 1.146 43 Y HN -0.112 nan 8.280 nan 0.000 0.523 44 I N 0.725 121.279 120.570 -0.026 0.000 2.363 44 I HA 0.240 4.411 4.170 0.000 0.000 0.292 44 I C 1.021 177.080 176.117 -0.097 0.000 1.075 44 I CA 0.703 61.951 61.300 -0.086 0.000 1.333 44 I CB 0.524 38.430 38.000 -0.157 0.000 1.415 44 I HN 0.334 nan 8.210 nan 0.000 0.502 45 G N 4.002 112.765 108.800 -0.062 0.000 4.032 45 G HA2 0.076 4.036 3.960 0.000 0.000 0.209 45 G HA3 0.076 4.036 3.960 0.000 0.000 0.209 45 G C 0.757 175.646 174.900 -0.018 0.000 1.510 45 G CA 0.336 45.413 45.100 -0.038 0.000 0.955 45 G HN 0.601 nan 8.290 nan 0.000 0.583 46 G N 0.513 109.289 108.800 -0.038 0.000 4.433 46 G HA2 0.625 4.585 3.960 0.000 0.000 0.304 46 G HA3 0.625 4.585 3.960 0.000 0.000 0.304 46 G C 0.530 175.410 174.900 -0.034 0.000 1.254 46 G CA 0.502 45.585 45.100 -0.028 0.000 0.999 46 G HN 1.645 nan 8.290 nan 0.000 0.576 47 G N -1.040 107.739 108.800 -0.036 0.000 2.555 47 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 47 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 47 G C 0.683 175.511 174.900 -0.120 0.000 1.275 47 G CA -0.380 44.695 45.100 -0.042 0.000 0.871 47 G HN 0.573 nan 8.290 nan 0.000 0.603 48 V N 0.935 120.767 119.914 -0.137 0.000 2.287 48 V HA -0.214 3.906 4.120 0.000 0.000 0.248 48 V C 3.051 179.002 176.094 -0.238 0.000 1.053 48 V CA 3.034 65.139 62.300 -0.325 0.000 1.027 48 V CB -0.685 31.026 31.823 -0.186 0.000 0.646 48 V HN 0.829 nan 8.190 nan 0.000 0.447 49 R N 0.344 120.789 120.500 -0.092 0.000 2.073 49 R HA -0.167 4.173 4.340 0.000 0.000 0.234 49 R C 2.288 178.480 176.300 -0.178 0.000 1.134 49 R CA 1.793 57.857 56.100 -0.059 0.000 0.952 49 R CB -0.527 29.752 30.300 -0.035 0.000 0.850 49 R HN 0.470 nan 8.270 nan 0.000 0.433 50 A N 1.045 123.770 122.820 -0.159 0.000 1.972 50 A HA -0.149 4.171 4.320 0.000 0.000 0.219 50 A C 2.124 179.627 177.584 -0.135 0.000 1.169 50 A CA 1.328 53.269 52.037 -0.160 0.000 0.635 50 A CB -0.553 18.379 19.000 -0.113 0.000 0.810 50 A HN 0.483 nan 8.150 nan 0.000 0.446 51 L N -0.668 120.468 121.223 -0.145 0.000 2.056 51 L HA -0.077 4.263 4.340 0.000 0.000 0.207 51 L C 2.304 179.126 176.870 -0.080 0.000 1.078 51 L CA 1.384 56.152 54.840 -0.119 0.000 0.749 51 L CB -0.202 41.717 42.059 -0.234 0.000 0.901 51 L HN 0.391 nan 8.230 nan 0.000 0.433 52 L N -0.490 120.680 121.223 -0.089 0.000 2.056 52 L HA -0.166 4.174 4.340 0.000 0.000 0.207 52 L C 2.558 179.494 176.870 0.110 0.000 1.078 52 L CA 1.357 56.244 54.840 0.077 0.000 0.749 52 L CB -0.679 41.548 42.059 0.280 0.000 0.901 52 L HN 0.306 nan 8.230 nan 0.000 0.433 53 E N 0.304 120.418 120.200 -0.145 0.000 2.058 53 E HA -0.299 4.052 4.350 0.000 0.000 0.194 53 E C 2.096 178.656 176.600 -0.068 0.000 0.997 53 E CA 1.382 57.611 56.400 -0.284 0.000 0.801 53 E CB -0.100 29.310 29.700 -0.484 0.000 0.746 53 E HN 0.201 nan 8.360 nan 0.000 0.450 54 K N 0.827 121.209 120.400 -0.029 0.000 2.103 54 K HA -0.138 4.182 4.320 0.000 0.000 0.207 54 K C 1.888 178.614 176.600 0.210 0.000 1.048 54 K CA 0.978 57.316 56.287 0.085 0.000 0.930 54 K CB -0.119 32.449 32.500 0.113 0.000 0.716 54 K HN -0.035 nan 8.250 nan 0.000 0.444 55 V N 0.172 120.152 119.914 0.111 0.000 2.649 55 V HA -0.058 4.062 4.120 0.000 0.000 0.248 55 V C 1.842 177.930 176.094 -0.011 0.000 1.054 55 V CA 1.236 63.513 62.300 -0.038 0.000 1.073 55 V CB -0.176 31.551 31.823 -0.160 0.000 0.699 55 V HN 0.247 nan 8.190 nan 0.000 0.463 56 L N -1.821 119.413 121.223 0.018 0.000 2.556 56 L HA 0.231 4.571 4.340 0.000 0.000 0.226 56 L C 1.371 178.217 176.870 -0.041 0.000 1.089 56 L CA 0.180 54.986 54.840 -0.057 0.000 0.864 56 L CB -0.178 41.919 42.059 0.063 0.000 1.067 56 L HN 0.213 nan 8.230 nan 0.000 0.477 57 K N 0.680 121.093 120.400 0.022 0.000 1.779 57 K HA -0.323 3.997 4.320 0.000 0.000 0.128 57 K C 0.981 177.608 176.600 0.045 0.000 1.288 57 K CA 1.961 58.259 56.287 0.018 0.000 0.398 57 K CB -1.142 31.363 32.500 0.009 0.000 0.609 57 K HN 0.453 nan 8.250 nan 0.000 0.874 58 D N 1.125 121.538 120.400 0.022 0.000 2.350 58 D HA -0.126 4.514 4.640 0.000 0.000 0.216 58 D C 1.398 177.717 176.300 0.031 0.000 0.968 58 D CA 1.385 55.405 54.000 0.033 0.000 0.894 58 D CB 0.021 40.832 40.800 0.018 0.000 0.909 58 D HN 0.262 nan 8.370 nan 0.000 0.520 59 K N -0.334 120.062 120.400 -0.006 0.000 2.366 59 K HA 0.047 4.367 4.320 0.000 0.000 0.198 59 K C 0.404 177.052 176.600 0.081 0.000 1.044 59 K CA -0.255 56.017 56.287 -0.027 0.000 0.973 59 K CB -0.390 31.971 32.500 -0.232 0.000 0.767 59 K HN 0.099 nan 8.250 nan 0.000 0.475 60 F N 2.242 122.185 119.950 -0.012 0.000 2.623 60 F HA 0.005 4.532 4.527 -0.001 0.000 0.383 60 F C -0.120 175.583 175.800 -0.162 0.000 1.077 60 F CA 0.282 58.285 58.000 0.005 0.000 1.268 60 F CB 0.453 39.442 39.000 -0.018 0.000 1.053 60 F HN -0.142 nan 8.300 nan 0.000 0.571 61 R N 5.031 124.626 120.500 -1.509 0.000 2.575 61 R HA 0.112 4.452 4.340 0.000 0.000 0.293 61 R C 0.829 176.183 176.300 -1.577 0.000 0.983 61 R CA -0.440 54.787 56.100 -1.455 0.000 0.887 61 R CB 1.546 30.861 30.300 -1.642 0.000 1.184 61 R HN 0.811 nan 8.270 nan 0.000 0.445 62 E N 2.590 122.261 120.200 -0.881 0.000 2.171 62 E HA -0.252 4.098 4.350 0.000 0.000 0.197 62 E C 0.887 177.319 176.600 -0.279 0.000 0.997 62 E CA 1.937 58.096 56.400 -0.402 0.000 0.810 62 E CB 0.020 29.661 29.700 -0.098 0.000 0.738 62 E HN 0.650 nan 8.360 nan 0.000 0.467 63 E N -0.161 119.842 120.200 -0.329 0.000 2.472 63 E HA -0.193 4.157 4.350 0.000 0.000 0.200 63 E C 1.012 177.631 176.600 0.031 0.000 1.046 63 E CA 0.717 57.039 56.400 -0.130 0.000 0.871 63 E CB -0.408 29.228 29.700 -0.108 0.000 0.806 63 E HN 0.424 nan 8.360 nan 0.000 0.533 64 Y N 1.185 121.395 120.300 -0.151 0.000 2.337 64 Y HA -0.032 4.519 4.550 0.002 0.000 0.293 64 Y C 2.617 178.557 175.900 0.067 0.000 1.123 64 Y CA -0.287 57.779 58.100 -0.057 0.000 1.201 64 Y CB -0.828 37.552 38.460 -0.132 0.000 1.011 64 Y HN -0.113 nan 8.280 nan 0.000 0.545 65 V N 1.067 121.109 119.914 0.214 0.000 2.282 65 V HA -0.324 3.796 4.120 0.000 0.000 0.249 65 V C 2.455 178.692 176.094 0.239 0.000 1.057 65 V CA 2.414 64.852 62.300 0.230 0.000 1.032 65 V CB -0.669 31.270 31.823 0.193 0.000 0.645 65 V HN 0.475 nan 8.190 nan 0.000 0.447 66 E N 0.295 120.597 120.200 0.172 0.000 2.204 66 E HA -0.165 4.185 4.350 0.000 0.000 0.194 66 E C 2.047 178.735 176.600 0.148 0.000 0.989 66 E CA 1.699 58.184 56.400 0.141 0.000 0.824 66 E CB -0.103 29.650 29.700 0.087 0.000 0.756 66 E HN 0.480 nan 8.360 nan 0.000 0.477 67 V N 0.664 120.689 119.914 0.184 0.000 2.379 67 V HA -0.163 3.957 4.120 0.000 0.000 0.245 67 V C 2.196 178.427 176.094 0.229 0.000 1.044 67 V CA 1.727 64.125 62.300 0.164 0.000 1.036 67 V CB -0.828 31.112 31.823 0.195 0.000 0.664 67 V HN 0.244 nan 8.190 nan 0.000 0.453 68 F N 1.386 121.435 119.950 0.164 0.000 2.113 68 F HA -0.040 4.487 4.527 0.000 0.000 0.297 68 F C 1.950 177.862 175.800 0.187 0.000 1.103 68 F CA 1.266 59.375 58.000 0.182 0.000 1.248 68 F CB -0.035 39.049 39.000 0.139 0.000 0.999 68 F HN -0.082 nan 8.300 nan 0.000 0.475 69 R N 1.214 121.986 120.500 0.453 0.000 4.874 69 R HA -0.011 4.329 4.340 0.000 0.000 0.173 69 R C 0.589 176.990 176.300 0.168 0.000 2.034 69 R CA 0.501 56.806 56.100 0.341 0.000 1.630 69 R CB -0.280 30.179 30.300 0.265 0.000 1.372 69 R HN 0.409 nan 8.270 nan 0.000 0.843 70 K N -1.751 118.707 120.400 0.096 0.000 2.639 70 K HA -0.006 4.315 4.320 0.000 0.000 0.155 70 K C 0.988 177.538 176.600 -0.084 0.000 2.086 70 K CA -0.325 55.948 56.287 -0.024 0.000 1.353 70 K CB 0.138 32.586 32.500 -0.087 0.000 2.331 70 K HN 0.219 nan 8.250 nan 0.000 0.554 71 H N -0.464 118.576 119.070 -0.049 0.000 2.547 71 H HA -0.002 4.554 4.556 0.000 0.000 0.272 71 H C 1.116 176.412 175.328 -0.054 0.000 0.989 71 H CA 1.195 57.194 56.048 -0.082 0.000 1.214 71 H CB 0.402 30.072 29.762 -0.153 0.000 1.389 71 H HN 0.228 nan 8.280 nan 0.000 0.577 72 Y N 0.758 120.979 120.300 -0.131 0.000 2.266 72 Y HA 0.048 4.598 4.550 -0.000 0.000 0.294 72 Y C 2.117 178.004 175.900 -0.023 0.000 1.127 72 Y CA 0.404 58.436 58.100 -0.113 0.000 1.140 72 Y CB -0.521 37.862 38.460 -0.127 0.000 1.071 72 Y HN -0.035 nan 8.280 nan 0.000 0.525 73 L N 0.667 121.851 121.223 -0.065 0.000 2.642 73 L HA -0.156 4.184 4.340 0.000 0.000 0.236 73 L C 1.499 178.301 176.870 -0.114 0.000 1.169 73 L CA 1.203 55.956 54.840 -0.144 0.000 0.851 73 L CB -0.220 41.810 42.059 -0.049 0.000 0.968 73 L HN 0.348 nan 8.230 nan 0.000 0.453 74 E N -1.019 119.134 120.200 -0.078 0.000 2.372 74 E HA 0.102 4.452 4.350 0.000 0.000 0.201 74 E C 0.325 176.900 176.600 -0.042 0.000 0.938 74 E CA 0.074 56.445 56.400 -0.047 0.000 0.944 74 E CB 0.534 30.225 29.700 -0.016 0.000 0.937 74 E HN 0.309 nan 8.360 nan 0.000 0.495 75 N N 0.753 119.428 118.700 -0.041 0.000 2.672 75 N HA 0.133 4.873 4.740 0.000 0.000 0.295 75 N C -2.348 173.128 175.510 -0.056 0.000 1.924 75 N CA -0.774 52.269 53.050 -0.013 0.000 0.851 75 N CB 1.412 39.934 38.487 0.059 0.000 1.281 75 N HN 0.002 nan 8.380 nan 0.000 0.494 76 P HA -0.042 nan 4.420 nan 0.000 0.217 76 P C 0.127 177.356 177.300 -0.118 0.000 1.150 76 P CA 1.013 63.851 63.100 -0.437 0.000 0.832 76 P CB 0.622 32.087 31.700 -0.392 0.000 0.787 77 V N -0.564 119.319 119.914 -0.051 0.000 2.488 77 V HA 0.190 4.310 4.120 0.000 0.000 0.293 77 V C 0.478 176.565 176.094 -0.012 0.000 1.027 77 V CA -0.255 62.048 62.300 0.005 0.000 0.862 77 V CB 2.113 33.930 31.823 -0.011 0.000 1.008 77 V HN -0.243 nan 8.190 nan 0.000 0.428 78 V N 3.016 122.935 119.914 0.008 0.000 3.442 78 V HA 0.092 4.212 4.120 0.000 0.000 0.205 78 V C 1.024 176.970 176.094 -0.247 0.000 1.320 78 V CA 0.658 62.874 62.300 -0.140 0.000 1.306 78 V CB -0.003 31.744 31.823 -0.125 0.000 1.267 78 V HN 0.765 nan 8.190 nan 0.000 0.538 79 Y N 0.489 120.815 120.300 0.044 0.000 2.509 79 Y HA 0.256 4.806 4.550 0.000 0.000 0.270 79 Y C 1.357 177.279 175.900 0.037 0.000 1.103 79 Y CA 0.141 58.266 58.100 0.041 0.000 1.278 79 Y CB 0.017 38.508 38.460 0.051 0.000 1.087 79 Y HN 0.103 nan 8.280 nan 0.000 0.542 80 T N 3.460 118.125 114.554 0.185 0.000 2.867 80 T HA 0.169 4.519 4.350 0.000 0.000 0.297 80 T C -0.148 174.582 174.700 0.050 0.000 0.989 80 T CA 0.239 62.409 62.100 0.116 0.000 1.159 80 T CB 0.084 69.033 68.868 0.135 0.000 0.928 80 T HN 0.142 nan 8.240 nan 0.000 0.538 81 K N 3.693 124.094 120.400 0.002 0.000 2.480 81 K HA 0.521 4.841 4.320 0.000 0.000 0.258 81 K C -2.949 173.612 176.600 -0.065 0.000 0.990 81 K CA -2.282 53.995 56.287 -0.018 0.000 0.857 81 K CB 1.727 34.218 32.500 -0.015 0.000 1.384 81 K HN 0.211 nan 8.250 nan 0.000 0.446 82 P HA 0.118 nan 4.420 nan 0.000 0.278 82 P C -1.028 176.257 177.300 -0.026 0.000 1.238 82 P CA -0.327 62.770 63.100 -0.005 0.000 0.794 82 P CB 0.259 31.983 31.700 0.039 0.000 0.955 83 Y N 1.932 122.247 120.300 0.026 0.000 2.550 83 Y HA 0.081 4.631 4.550 -0.000 0.000 0.343 83 Y C -1.445 174.400 175.900 -0.091 0.000 1.245 83 Y CA -1.031 57.062 58.100 -0.012 0.000 1.462 83 Y CB -1.049 37.417 38.460 0.011 0.000 1.340 83 Y HN 0.355 nan 8.280 nan 0.000 0.604 84 P HA -0.047 nan 4.420 nan 0.000 0.262 84 P C -0.161 177.081 177.300 -0.096 0.000 1.182 84 P CA 0.921 64.020 63.100 -0.002 0.000 0.761 84 P CB 0.360 32.068 31.700 0.013 0.000 0.795 85 E N 0.269 120.425 120.200 -0.073 0.000 4.202 85 E HA -0.225 4.125 4.350 0.000 0.000 0.388 85 E C 1.028 177.576 176.600 -0.087 0.000 0.580 85 E CA 0.371 56.730 56.400 -0.069 0.000 1.386 85 E CB -1.593 28.022 29.700 -0.143 0.000 1.836 85 E HN 0.281 nan 8.360 nan 0.000 0.378 86 I N 0.642 121.128 120.570 -0.139 0.000 2.179 86 I HA -0.139 4.031 4.170 0.000 0.000 0.242 86 I C -0.897 175.106 176.117 -0.191 0.000 1.088 86 I CA 1.774 62.976 61.300 -0.163 0.000 1.357 86 I CB -1.051 36.907 38.000 -0.071 0.000 1.051 86 I HN 0.127 nan 8.210 nan 0.000 0.409 87 P HA -0.236 nan 4.420 nan 0.000 0.214 87 P C 1.775 178.926 177.300 -0.248 0.000 1.163 87 P CA 1.474 64.478 63.100 -0.159 0.000 0.883 87 P CB -0.253 31.439 31.700 -0.013 0.000 0.788 88 Y N 0.467 120.654 120.300 -0.187 0.000 2.151 88 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 88 Y C 2.025 177.801 175.900 -0.206 0.000 1.166 88 Y CA 2.306 60.307 58.100 -0.166 0.000 1.163 88 Y CB -1.448 36.941 38.460 -0.118 0.000 0.974 88 Y HN -0.109 nan 8.280 nan 0.000 0.511 89 T N 1.770 115.986 114.554 -0.562 0.000 2.746 89 T HA -0.164 4.186 4.350 0.000 0.000 0.267 89 T C 2.024 176.403 174.700 -0.535 0.000 1.039 89 T CA 1.846 63.587 62.100 -0.598 0.000 1.142 89 T CB -0.531 68.178 68.868 -0.265 0.000 0.866 89 T HN 0.348 nan 8.240 nan 0.000 0.444 90 L N 0.876 121.739 121.223 -0.601 0.000 2.017 90 L HA -0.115 4.225 4.340 0.000 0.000 0.208 90 L C 2.845 179.282 176.870 -0.720 0.000 1.073 90 L CA 1.626 56.029 54.840 -0.729 0.000 0.745 90 L CB -0.680 40.699 42.059 -1.132 0.000 0.894 90 L HN 0.273 nan 8.230 nan 0.000 0.432 91 E N 1.126 120.803 120.200 -0.873 0.000 2.058 91 E HA -0.231 4.119 4.350 0.000 0.000 0.194 91 E C 2.049 178.490 176.600 -0.265 0.000 0.997 91 E CA 1.879 58.031 56.400 -0.413 0.000 0.801 91 E CB -0.242 29.315 29.700 -0.238 0.000 0.746 91 E HN 0.341 nan 8.360 nan 0.000 0.450 92 A N 0.770 123.336 122.820 -0.424 0.000 1.902 92 A HA -0.074 4.246 4.320 0.000 0.000 0.217 92 A C 2.453 179.956 177.584 -0.135 0.000 1.181 92 A CA 1.526 53.372 52.037 -0.318 0.000 0.623 92 A CB -0.780 17.856 19.000 -0.607 0.000 0.818 92 A HN 0.351 nan 8.150 nan 0.000 0.443 93 L N -0.661 120.483 121.223 -0.132 0.000 1.994 93 L HA -0.203 4.137 4.340 0.000 0.000 0.208 93 L C 2.672 179.646 176.870 0.173 0.000 1.071 93 L CA 2.006 56.911 54.840 0.110 0.000 0.745 93 L CB -0.506 41.582 42.059 0.048 0.000 0.892 93 L HN 0.451 nan 8.230 nan 0.000 0.431 94 K N 0.271 120.695 120.400 0.040 0.000 2.103 94 K HA -0.201 4.119 4.320 0.000 0.000 0.207 94 K C 2.273 178.889 176.600 0.027 0.000 1.048 94 K CA 1.770 58.091 56.287 0.058 0.000 0.930 94 K CB -0.030 32.504 32.500 0.058 0.000 0.716 94 K HN 0.361 nan 8.250 nan 0.000 0.444 95 S N 0.165 115.868 115.700 0.004 0.000 2.481 95 S HA -0.097 4.373 4.470 0.000 0.000 0.231 95 S C 1.684 176.262 174.600 -0.036 0.000 0.996 95 S CA 0.977 59.171 58.200 -0.011 0.000 0.942 95 S CB 0.016 63.210 63.200 -0.010 0.000 0.768 95 S HN 0.268 nan 8.310 nan 0.000 0.520 96 K N 1.371 121.748 120.400 -0.038 0.000 2.444 96 K HA 0.305 4.625 4.320 0.000 0.000 0.193 96 K C 0.980 177.384 176.600 -0.327 0.000 1.024 96 K CA 0.659 56.871 56.287 -0.124 0.000 1.077 96 K CB -0.590 31.896 32.500 -0.023 0.000 0.833 96 K HN 0.535 nan 8.250 nan 0.000 0.517 97 G N 0.420 109.085 108.800 -0.224 0.000 2.204 97 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 97 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 97 G C -0.530 174.178 174.900 -0.319 0.000 1.062 97 G CA -0.151 44.800 45.100 -0.247 0.000 0.798 97 G HN 0.167 nan 8.290 nan 0.000 0.496 98 F N 0.595 120.552 119.950 0.012 0.000 2.421 98 F HA 0.546 5.073 4.527 0.000 0.000 0.337 98 F C 0.967 176.797 175.800 0.049 0.000 1.105 98 F CA -0.906 57.110 58.000 0.028 0.000 1.049 98 F CB 1.386 40.403 39.000 0.027 0.000 1.139 98 F HN -0.106 nan 8.300 nan 0.000 0.479 99 K N 4.250 124.816 120.400 0.278 0.000 2.276 99 K HA 0.522 4.842 4.320 0.000 0.000 0.283 99 K C -0.957 175.794 176.600 0.251 0.000 1.044 99 K CA -0.292 56.120 56.287 0.208 0.000 0.944 99 K CB 0.892 33.491 32.500 0.165 0.000 1.012 99 K HN 0.518 nan 8.250 nan 0.000 0.472 100 L N 1.909 123.293 121.223 0.268 0.000 2.365 100 L HA 0.733 5.073 4.340 0.000 0.000 0.273 100 L C -0.486 176.690 176.870 0.511 0.000 1.000 100 L CA -0.878 54.202 54.840 0.400 0.000 0.819 100 L CB 1.961 44.205 42.059 0.309 0.000 1.284 100 L HN 0.687 nan 8.230 nan 0.000 0.418 101 A N 2.308 125.459 122.820 0.552 0.000 2.594 101 A HA 0.821 5.142 4.320 0.000 0.000 0.295 101 A C -1.203 176.513 177.584 0.220 0.000 1.071 101 A CA -0.498 51.762 52.037 0.372 0.000 0.685 101 A CB 1.903 21.044 19.000 0.235 0.000 1.285 101 A HN 0.329 nan 8.150 nan 0.000 0.405 102 V N 0.385 120.262 119.914 -0.062 0.000 2.713 102 V HA 0.702 4.822 4.120 0.000 0.000 0.307 102 V C -0.472 175.625 176.094 0.004 0.000 1.052 102 V CA -0.379 61.843 62.300 -0.130 0.000 0.967 102 V CB 1.727 33.315 31.823 -0.391 0.000 1.019 102 V HN 0.828 nan 8.190 nan 0.000 0.459 103 V N 2.518 122.455 119.914 0.038 0.000 2.757 103 V HA 0.347 4.468 4.120 0.000 0.000 0.262 103 V C -0.327 175.803 176.094 0.060 0.000 0.971 103 V CA -0.074 62.265 62.300 0.066 0.000 0.906 103 V CB 1.304 33.181 31.823 0.090 0.000 1.056 103 V HN 0.877 nan 8.190 nan 0.000 0.489 104 S N 2.367 118.095 115.700 0.047 0.000 2.726 104 S HA 0.588 5.058 4.470 0.000 0.000 0.308 104 S C 0.387 175.017 174.600 0.050 0.000 1.115 104 S CA -0.623 57.609 58.200 0.054 0.000 0.965 104 S CB 1.687 64.921 63.200 0.057 0.000 1.145 104 S HN 0.644 nan 8.310 nan 0.000 0.532 105 N N 1.452 120.182 118.700 0.050 0.000 2.273 105 N HA 0.213 4.953 4.740 0.000 0.000 0.231 105 N C -0.579 174.958 175.510 0.046 0.000 1.134 105 N CA 0.012 53.087 53.050 0.041 0.000 0.856 105 N CB 0.353 38.858 38.487 0.029 0.000 1.068 105 N HN 0.425 nan 8.380 nan 0.000 0.510 106 K N 0.646 121.083 120.400 0.061 0.000 2.118 106 K HA 0.264 4.584 4.320 0.000 0.000 0.254 106 K C -0.313 176.331 176.600 0.073 0.000 0.961 106 K CA -0.797 55.541 56.287 0.085 0.000 0.876 106 K CB 1.470 34.043 32.500 0.122 0.000 1.077 106 K HN -0.141 nan 8.250 nan 0.000 0.440 107 L N 4.195 125.472 121.223 0.091 0.000 2.700 107 L HA -0.104 4.236 4.340 0.000 0.000 0.276 107 L C 1.660 178.556 176.870 0.044 0.000 1.200 107 L CA 0.929 55.810 54.840 0.069 0.000 0.951 107 L CB 0.071 42.188 42.059 0.097 0.000 1.226 107 L HN 0.814 nan 8.230 nan 0.000 0.489 108 E N 3.300 123.506 120.200 0.009 0.000 2.035 108 E HA -0.327 4.023 4.350 0.000 0.000 0.204 108 E C 1.486 178.082 176.600 -0.006 0.000 1.025 108 E CA 2.142 58.533 56.400 -0.015 0.000 0.835 108 E CB -0.002 29.665 29.700 -0.055 0.000 0.764 108 E HN 0.882 nan 8.360 nan 0.000 0.457 109 E N 0.255 120.451 120.200 -0.005 0.000 2.233 109 E HA -0.235 4.115 4.350 0.000 0.000 0.199 109 E C 2.200 178.801 176.600 0.002 0.000 1.004 109 E CA 1.300 57.698 56.400 -0.003 0.000 0.819 109 E CB -0.189 29.510 29.700 -0.001 0.000 0.738 109 E HN 0.239 nan 8.360 nan 0.000 0.478 110 L N 0.064 121.297 121.223 0.017 0.000 2.418 110 L HA 0.063 4.403 4.340 0.000 0.000 0.218 110 L C 2.007 178.893 176.870 0.027 0.000 1.125 110 L CA 0.860 55.713 54.840 0.021 0.000 0.835 110 L CB 0.068 42.166 42.059 0.065 0.000 0.953 110 L HN -0.040 nan 8.230 nan 0.000 0.454 111 S N -0.048 115.666 115.700 0.025 0.000 2.338 111 S HA -0.143 4.327 4.470 0.000 0.000 0.218 111 S C 1.848 176.452 174.600 0.008 0.000 1.032 111 S CA 1.491 59.702 58.200 0.018 0.000 0.999 111 S CB -0.128 63.069 63.200 -0.005 0.000 0.905 111 S HN 0.453 nan 8.310 nan 0.000 0.439 112 K N 1.190 121.592 120.400 0.003 0.000 2.097 112 K HA -0.084 4.236 4.320 0.000 0.000 0.206 112 K C 2.186 178.791 176.600 0.009 0.000 1.049 112 K CA 1.024 57.317 56.287 0.011 0.000 0.933 112 K CB -0.125 32.380 32.500 0.009 0.000 0.717 112 K HN 0.189 nan 8.250 nan 0.000 0.442 113 K N 1.170 121.568 120.400 -0.003 0.000 2.097 113 K HA -0.113 4.207 4.320 0.000 0.000 0.206 113 K C 1.909 178.497 176.600 -0.021 0.000 1.049 113 K CA 1.201 57.477 56.287 -0.019 0.000 0.933 113 K CB 0.032 32.510 32.500 -0.037 0.000 0.717 113 K HN 0.098 nan 8.250 nan 0.000 0.442 114 I N 0.475 121.039 120.570 -0.010 0.000 2.406 114 I HA -0.199 3.971 4.170 0.000 0.000 0.249 114 I C 1.877 178.012 176.117 0.030 0.000 1.122 114 I CA 0.717 62.018 61.300 0.002 0.000 1.431 114 I CB -0.101 37.918 38.000 0.031 0.000 1.087 114 I HN 0.098 nan 8.210 nan 0.000 0.424 115 L N 0.435 121.685 121.223 0.045 0.000 2.376 115 L HA -0.129 4.211 4.340 0.000 0.000 0.219 115 L C 1.804 178.716 176.870 0.069 0.000 1.133 115 L CA 0.783 55.671 54.840 0.081 0.000 0.816 115 L CB -0.454 41.666 42.059 0.102 0.000 0.933 115 L HN 0.243 nan 8.230 nan 0.000 0.449 116 D N 0.041 120.463 120.400 0.036 0.000 2.162 116 D HA -0.053 4.587 4.640 0.000 0.000 0.205 116 D C 2.210 178.515 176.300 0.009 0.000 0.964 116 D CA 0.858 54.870 54.000 0.018 0.000 0.847 116 D CB 0.238 41.041 40.800 0.005 0.000 0.988 116 D HN 0.132 nan 8.370 nan 0.000 0.480 117 I N 0.929 121.502 120.570 0.005 0.000 2.756 117 I HA -0.126 4.044 4.170 0.000 0.000 0.262 117 I C 1.986 178.109 176.117 0.009 0.000 1.225 117 I CA 0.819 62.117 61.300 -0.003 0.000 1.472 117 I CB -0.513 37.478 38.000 -0.015 0.000 1.094 117 I HN 0.037 nan 8.210 nan 0.000 0.454 118 L N -0.338 120.902 121.223 0.028 0.000 2.616 118 L HA 0.149 4.489 4.340 0.000 0.000 0.229 118 L C 0.325 177.228 176.870 0.055 0.000 1.110 118 L CA 0.058 54.923 54.840 0.043 0.000 0.884 118 L CB -0.132 41.964 42.059 0.060 0.000 1.115 118 L HN 0.177 nan 8.230 nan 0.000 0.481 119 N N -0.082 118.642 118.700 0.041 0.000 2.776 119 N HA -0.179 4.561 4.740 0.000 0.000 0.249 119 N C 0.423 175.961 175.510 0.046 0.000 1.111 119 N CA 0.673 53.734 53.050 0.019 0.000 0.711 119 N CB -1.392 37.103 38.487 0.013 0.000 1.065 119 N HN 0.267 nan 8.380 nan 0.000 0.556 120 L N -1.985 119.314 121.223 0.127 0.000 2.672 120 L HA 0.187 4.527 4.340 0.000 0.000 0.236 120 L C 1.816 178.841 176.870 0.259 0.000 1.092 120 L CA 0.224 55.231 54.840 0.278 0.000 0.887 120 L CB -0.093 42.187 42.059 0.368 0.000 1.168 120 L HN 0.048 nan 8.230 nan 0.000 0.502 121 S N 1.375 117.193 115.700 0.198 0.000 2.378 121 S HA -0.240 4.230 4.470 0.000 0.000 0.229 121 S C 2.074 176.748 174.600 0.123 0.000 1.052 121 S CA 1.872 60.208 58.200 0.227 0.000 1.084 121 S CB -0.900 62.359 63.200 0.098 0.000 0.950 121 S HN 0.598 nan 8.310 nan 0.000 0.440 122 G N -0.154 108.581 108.800 -0.109 0.000 2.516 122 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 122 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 122 G C 0.959 175.697 174.900 -0.270 0.000 1.107 122 G CA 0.793 45.769 45.100 -0.207 0.000 0.747 122 G HN 0.554 nan 8.290 nan 0.000 0.567 123 Y N -0.339 119.815 120.300 -0.242 0.000 2.395 123 Y HA 0.248 4.798 4.550 0.000 0.000 0.293 123 Y C 0.706 176.334 175.900 -0.453 0.000 1.123 123 Y CA -0.554 57.280 58.100 -0.442 0.000 1.227 123 Y CB -0.240 37.774 38.460 -0.744 0.000 1.012 123 Y HN 0.059 nan 8.280 nan 0.000 0.552 124 F N 0.689 120.725 119.950 0.144 0.000 2.410 124 F HA 0.211 4.738 4.527 0.001 0.000 0.348 124 F C 0.869 176.724 175.800 0.091 0.000 1.106 124 F CA -1.091 56.981 58.000 0.120 0.000 1.163 124 F CB 0.664 39.728 39.000 0.106 0.000 1.129 124 F HN -0.113 nan 8.300 nan 0.000 0.516 125 D N 1.737 122.299 120.400 0.269 0.000 2.363 125 D HA 0.111 4.751 4.640 0.000 0.000 0.220 125 D C -0.165 176.237 176.300 0.171 0.000 0.994 125 D CA 0.926 55.033 54.000 0.178 0.000 0.890 125 D CB 0.171 41.062 40.800 0.151 0.000 0.906 125 D HN 0.244 nan 8.370 nan 0.000 0.530 126 L N -0.154 121.195 121.223 0.210 0.000 2.731 126 L HA 0.292 4.632 4.340 0.000 0.000 0.256 126 L C -2.194 174.746 176.870 0.117 0.000 0.947 126 L CA -0.539 54.390 54.840 0.149 0.000 0.914 126 L CB 1.745 43.888 42.059 0.140 0.000 1.470 126 L HN -0.287 nan 8.230 nan 0.000 0.421 127 I N 5.236 125.841 120.570 0.057 0.000 2.537 127 I HA 0.340 4.510 4.170 0.000 0.000 0.276 127 I C -0.407 175.699 176.117 -0.018 0.000 1.063 127 I CA -0.506 60.788 61.300 -0.011 0.000 1.144 127 I CB 1.356 39.342 38.000 -0.024 0.000 1.252 127 I HN 0.257 nan 8.210 nan 0.000 0.480 128 V N 4.862 124.776 119.914 0.001 0.000 2.530 128 V HA 0.639 4.759 4.120 0.000 0.000 0.282 128 V C 0.994 177.070 176.094 -0.030 0.000 1.048 128 V CA -0.185 62.103 62.300 -0.021 0.000 0.997 128 V CB 1.447 33.333 31.823 0.103 0.000 0.987 128 V HN 0.818 nan 8.190 nan 0.000 0.477 129 G N 2.533 111.286 108.800 -0.079 0.000 2.552 129 G HA2 0.507 4.467 3.960 0.000 0.000 0.324 129 G HA3 0.507 4.467 3.960 0.000 0.000 0.324 129 G C 0.964 175.850 174.900 -0.024 0.000 1.217 129 G CA -0.117 44.960 45.100 -0.038 0.000 0.989 129 G HN 0.933 nan 8.290 nan 0.000 0.490 130 G N -1.027 107.779 108.800 0.008 0.000 2.586 130 G HA2 -0.012 3.948 3.960 0.000 0.000 0.215 130 G HA3 -0.012 3.948 3.960 0.000 0.000 0.215 130 G C 0.677 175.584 174.900 0.011 0.000 1.128 130 G CA 1.432 46.546 45.100 0.023 0.000 0.774 130 G HN 0.720 nan 8.290 nan 0.000 0.543 131 D N -2.757 117.629 120.400 -0.024 0.000 2.582 131 D HA 0.144 4.784 4.640 0.000 0.000 0.246 131 D C 1.558 177.791 176.300 -0.112 0.000 1.334 131 D CA 0.010 53.989 54.000 -0.035 0.000 0.805 131 D CB -0.017 40.775 40.800 -0.014 0.000 1.087 131 D HN -0.028 nan 8.370 nan 0.000 0.499 132 T N 0.034 114.444 114.554 -0.240 0.000 2.588 132 T HA 0.015 4.365 4.350 0.000 0.000 0.261 132 T C 0.335 174.731 174.700 -0.507 0.000 1.069 132 T CA 1.115 62.903 62.100 -0.520 0.000 1.172 132 T CB -0.212 68.051 68.868 -1.008 0.000 0.863 132 T HN 0.115 nan 8.240 nan 0.000 0.408 133 F N -0.368 119.593 119.950 0.018 0.000 2.377 133 F HA 0.589 5.116 4.527 -0.000 0.000 0.335 133 F C 1.868 177.677 175.800 0.014 0.000 1.099 133 F CA -1.051 56.959 58.000 0.016 0.000 1.072 133 F CB -0.183 38.825 39.000 0.015 0.000 1.417 133 F HN 0.070 nan 8.300 nan 0.000 0.495 134 G N -1.110 107.827 108.800 0.229 0.000 2.534 134 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 134 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 134 G C 0.170 175.130 174.900 0.100 0.000 1.128 134 G CA 0.290 45.463 45.100 0.121 0.000 0.784 134 G HN 0.415 nan 8.290 nan 0.000 0.542 135 E N -0.231 120.045 120.200 0.127 0.000 2.221 135 E HA 0.321 4.671 4.350 0.000 0.000 0.268 135 E C 0.183 176.847 176.600 0.107 0.000 0.933 135 E CA -0.556 55.896 56.400 0.087 0.000 0.809 135 E CB 2.073 31.807 29.700 0.058 0.000 1.190 135 E HN 0.386 nan 8.360 nan 0.000 0.406 136 K N 0.779 121.221 120.400 0.070 0.000 2.467 136 K HA 0.242 4.562 4.320 0.000 0.000 0.231 136 K C 1.307 177.943 176.600 0.060 0.000 1.065 136 K CA -0.145 56.184 56.287 0.071 0.000 1.004 136 K CB 0.087 32.615 32.500 0.046 0.000 1.309 136 K HN 0.081 nan 8.250 nan 0.000 0.462 137 K N 0.126 120.547 120.400 0.034 0.000 2.412 137 K HA 0.225 4.545 4.320 0.000 0.000 0.201 137 K C -1.429 175.178 176.600 0.011 0.000 1.275 137 K CA -0.570 55.734 56.287 0.027 0.000 0.910 137 K CB -0.366 32.148 32.500 0.023 0.000 1.346 137 K HN 0.081 nan 8.250 nan 0.000 0.490 138 P HA -0.085 nan 4.420 nan 0.000 0.223 138 P C 0.199 177.496 177.300 -0.005 0.000 1.144 138 P CA 0.843 63.939 63.100 -0.006 0.000 0.783 138 P CB 0.073 31.765 31.700 -0.013 0.000 0.771 139 S N 1.110 116.811 115.700 0.001 0.000 2.601 139 S HA 0.250 4.720 4.470 0.000 0.000 0.271 139 S C -1.479 173.118 174.600 -0.005 0.000 1.305 139 S CA -1.511 56.687 58.200 -0.002 0.000 1.022 139 S CB 0.595 63.797 63.200 0.003 0.000 0.940 139 S HN -0.026 nan 8.310 nan 0.000 0.525 140 P HA 0.072 nan 4.420 nan 0.000 0.255 140 P C 1.300 178.571 177.300 -0.049 0.000 1.248 140 P CA 0.467 63.551 63.100 -0.026 0.000 0.807 140 P CB -0.292 31.391 31.700 -0.027 0.000 1.150 141 T N -1.396 113.124 114.554 -0.056 0.000 2.777 141 T HA -0.008 4.342 4.350 0.000 0.000 0.266 141 T C -0.363 174.210 174.700 -0.212 0.000 1.040 141 T CA 1.184 63.212 62.100 -0.120 0.000 1.141 141 T CB -2.251 66.557 68.868 -0.099 0.000 0.868 141 T HN 0.111 nan 8.240 nan 0.000 0.444 142 P HA 0.053 nan 4.420 nan 0.000 0.220 142 P C 1.695 178.981 177.300 -0.024 0.000 1.148 142 P CA 0.589 63.676 63.100 -0.023 0.000 0.803 142 P CB -0.166 31.672 31.700 0.229 0.000 0.782 143 V N 0.131 120.030 119.914 -0.024 0.000 2.346 143 V HA -0.155 3.965 4.120 0.000 0.000 0.244 143 V C 2.822 178.888 176.094 -0.047 0.000 1.037 143 V CA 1.291 63.587 62.300 -0.007 0.000 1.029 143 V CB -1.149 30.673 31.823 -0.003 0.000 0.663 143 V HN -0.024 nan 8.190 nan 0.000 0.454 144 L N -0.386 120.786 121.223 -0.085 0.000 2.046 144 L HA -0.180 4.160 4.340 0.000 0.000 0.208 144 L C 2.590 179.376 176.870 -0.140 0.000 1.077 144 L CA 1.692 56.476 54.840 -0.093 0.000 0.747 144 L CB -0.514 41.490 42.059 -0.093 0.000 0.896 144 L HN 0.248 nan 8.230 nan 0.000 0.432 145 K N -1.002 119.228 120.400 -0.283 0.000 2.211 145 K HA -0.098 4.222 4.320 0.000 0.000 0.203 145 K C 2.061 178.545 176.600 -0.193 0.000 1.050 145 K CA 1.445 57.495 56.287 -0.396 0.000 0.945 145 K CB -0.101 31.769 32.500 -1.050 0.000 0.732 145 K HN 0.289 nan 8.250 nan 0.000 0.451 146 T N 1.827 116.329 114.554 -0.085 0.000 2.770 146 T HA -0.015 4.335 4.350 0.000 0.000 0.263 146 T C 1.777 176.511 174.700 0.057 0.000 1.039 146 T CA 0.764 62.915 62.100 0.086 0.000 1.142 146 T CB -0.028 68.921 68.868 0.135 0.000 0.868 146 T HN 0.111 nan 8.240 nan 0.000 0.435 147 L N 0.666 121.902 121.223 0.022 0.000 2.275 147 L HA -0.062 4.278 4.340 0.000 0.000 0.215 147 L C 2.554 179.437 176.870 0.020 0.000 1.119 147 L CA 1.124 55.980 54.840 0.028 0.000 0.790 147 L CB -0.469 41.598 42.059 0.014 0.000 0.919 147 L HN 0.365 nan 8.230 nan 0.000 0.443 148 E N 0.648 120.847 120.200 -0.002 0.000 2.007 148 E HA -0.216 4.134 4.350 0.000 0.000 0.194 148 E C 2.139 178.754 176.600 0.026 0.000 0.999 148 E CA 1.297 57.696 56.400 -0.002 0.000 0.811 148 E CB -0.108 29.573 29.700 -0.032 0.000 0.762 148 E HN 0.403 nan 8.360 nan 0.000 0.450 149 I N 1.059 121.656 120.570 0.046 0.000 2.800 149 I HA -0.239 3.931 4.170 0.000 0.000 0.266 149 I C 1.810 177.969 176.117 0.071 0.000 1.249 149 I CA 0.783 62.125 61.300 0.070 0.000 1.458 149 I CB -0.023 38.044 38.000 0.111 0.000 1.093 149 I HN 0.135 nan 8.210 nan 0.000 0.466 150 L N -0.450 120.813 121.223 0.068 0.000 2.515 150 L HA 0.300 4.640 4.340 0.000 0.000 0.223 150 L C 1.548 178.453 176.870 0.057 0.000 1.079 150 L CA 0.586 55.469 54.840 0.072 0.000 0.857 150 L CB -0.093 42.018 42.059 0.086 0.000 1.050 150 L HN 0.390 nan 8.230 nan 0.000 0.476 151 G N 0.655 109.482 108.800 0.045 0.000 2.140 151 G HA2 -0.164 3.796 3.960 0.000 0.000 0.211 151 G HA3 -0.164 3.796 3.960 0.000 0.000 0.211 151 G C -0.166 174.755 174.900 0.036 0.000 1.013 151 G CA -0.312 44.810 45.100 0.036 0.000 0.705 151 G HN 0.249 nan 8.290 nan 0.000 0.508 152 E N 0.205 120.428 120.200 0.039 0.000 2.277 152 E HA 0.450 4.801 4.350 0.000 0.000 0.266 152 E C -0.033 176.585 176.600 0.030 0.000 0.901 152 E CA -0.716 55.708 56.400 0.040 0.000 0.782 152 E CB 1.439 31.172 29.700 0.055 0.000 1.228 152 E HN 0.510 nan 8.360 nan 0.000 0.424 153 E N 1.728 121.944 120.200 0.028 0.000 2.313 153 E HA 0.145 4.495 4.350 0.000 0.000 0.272 153 E C -1.658 174.955 176.600 0.022 0.000 1.038 153 E CA -1.728 54.684 56.400 0.020 0.000 0.863 153 E CB 0.877 30.588 29.700 0.019 0.000 1.060 153 E HN 0.089 nan 8.360 nan 0.000 0.402 154 P HA -0.217 nan 4.420 nan 0.000 0.218 154 P C 0.993 178.304 177.300 0.019 0.000 1.146 154 P CA 1.146 64.253 63.100 0.012 0.000 0.813 154 P CB 0.187 31.888 31.700 0.002 0.000 0.778 155 E N 0.173 120.385 120.200 0.020 0.000 2.396 155 E HA -0.180 4.170 4.350 0.000 0.000 0.200 155 E C 0.574 177.196 176.600 0.037 0.000 1.023 155 E CA 0.852 57.267 56.400 0.026 0.000 0.857 155 E CB -0.101 29.612 29.700 0.023 0.000 0.775 155 E HN 0.264 nan 8.360 nan 0.000 0.525 156 K N -0.520 119.905 120.400 0.040 0.000 2.592 156 K HA 0.323 4.644 4.320 0.000 0.000 0.203 156 K C -0.578 176.051 176.600 0.048 0.000 1.070 156 K CA -0.182 56.136 56.287 0.053 0.000 1.062 156 K CB 1.682 34.220 32.500 0.063 0.000 0.814 156 K HN -0.052 nan 8.250 nan 0.000 0.502 157 A N 1.311 124.150 122.820 0.033 0.000 2.356 157 A HA 0.760 5.080 4.320 0.000 0.000 0.323 157 A C -1.477 176.106 177.584 -0.001 0.000 1.119 157 A CA -0.669 51.378 52.037 0.016 0.000 0.790 157 A CB 1.242 20.254 19.000 0.019 0.000 1.273 157 A HN 0.204 nan 8.150 nan 0.000 0.452 158 L N 1.627 122.824 121.223 -0.043 0.000 2.436 158 L HA 0.692 5.032 4.340 0.000 0.000 0.268 158 L C -1.364 175.438 176.870 -0.113 0.000 0.974 158 L CA -0.199 54.603 54.840 -0.063 0.000 0.826 158 L CB 1.426 43.411 42.059 -0.124 0.000 1.291 158 L HN 0.615 nan 8.230 nan 0.000 0.406 159 I N 5.281 125.802 120.570 -0.082 0.000 2.359 159 I HA 0.480 4.650 4.170 0.000 0.000 0.294 159 I C -0.739 175.291 176.117 -0.145 0.000 0.987 159 I CA -0.889 60.346 61.300 -0.108 0.000 1.225 159 I CB 1.849 39.818 38.000 -0.050 0.000 1.366 159 I HN 0.293 nan 8.210 nan 0.000 0.466 160 V N 5.741 125.517 119.914 -0.230 0.000 2.350 160 V HA 0.818 4.938 4.120 0.000 0.000 0.285 160 V C 0.363 176.394 176.094 -0.105 0.000 1.014 160 V CA -0.169 62.004 62.300 -0.211 0.000 0.831 160 V CB 0.924 32.532 31.823 -0.359 0.000 1.000 160 V HN 1.019 nan 8.190 nan 0.000 0.433 161 G N 3.453 112.189 108.800 -0.107 0.000 2.650 161 G HA2 0.647 4.607 3.960 0.000 0.000 0.310 161 G HA3 0.647 4.607 3.960 0.000 0.000 0.310 161 G C -1.505 173.320 174.900 -0.124 0.000 1.270 161 G CA -0.226 44.828 45.100 -0.077 0.000 0.810 161 G HN 0.590 nan 8.290 nan 0.000 0.493 162 D N -0.191 120.161 120.400 -0.081 0.000 2.822 162 D HA 0.313 4.953 4.640 0.000 0.000 0.327 162 D C 0.257 176.531 176.300 -0.044 0.000 1.577 162 D CA 0.137 54.085 54.000 -0.086 0.000 0.785 162 D CB 0.616 41.349 40.800 -0.112 0.000 1.199 162 D HN 0.615 nan 8.370 nan 0.000 0.443 163 T N -3.553 110.981 114.554 -0.033 0.000 2.907 163 T HA 0.357 4.707 4.350 0.000 0.000 0.292 163 T C 0.391 175.072 174.700 -0.032 0.000 1.043 163 T CA -0.679 61.406 62.100 -0.026 0.000 1.003 163 T CB 2.379 71.239 68.868 -0.014 0.000 1.084 163 T HN -0.338 nan 8.240 nan 0.000 0.483 164 D N 1.114 121.494 120.400 -0.034 0.000 2.182 164 D HA -0.041 4.599 4.640 0.000 0.000 0.201 164 D C 2.239 178.522 176.300 -0.030 0.000 0.986 164 D CA 1.693 55.672 54.000 -0.035 0.000 0.847 164 D CB -0.460 40.318 40.800 -0.037 0.000 0.942 164 D HN 0.772 nan 8.370 nan 0.000 0.467 165 A N 0.919 123.724 122.820 -0.025 0.000 1.933 165 A HA -0.170 4.150 4.320 0.000 0.000 0.218 165 A C 1.723 179.298 177.584 -0.014 0.000 1.175 165 A CA 1.557 53.583 52.037 -0.018 0.000 0.628 165 A CB -0.246 18.746 19.000 -0.014 0.000 0.814 165 A HN 0.098 nan 8.150 nan 0.000 0.444 166 D N -0.086 120.305 120.400 -0.015 0.000 2.178 166 D HA -0.091 4.549 4.640 0.000 0.000 0.202 166 D C 1.621 177.909 176.300 -0.022 0.000 0.974 166 D CA 0.991 54.982 54.000 -0.014 0.000 0.841 166 D CB -0.313 40.477 40.800 -0.017 0.000 0.953 166 D HN 0.408 nan 8.370 nan 0.000 0.478 167 I N 1.523 122.076 120.570 -0.028 0.000 2.353 167 I HA -0.167 4.003 4.170 0.000 0.000 0.248 167 I C 2.214 178.313 176.117 -0.029 0.000 1.119 167 I CA 1.018 62.299 61.300 -0.032 0.000 1.417 167 I CB -0.354 37.623 38.000 -0.039 0.000 1.078 167 I HN -0.035 nan 8.210 nan 0.000 0.421 168 E N 0.510 120.694 120.200 -0.026 0.000 2.072 168 E HA -0.109 4.241 4.350 0.000 0.000 0.190 168 E C 2.372 178.960 176.600 -0.020 0.000 0.982 168 E CA 1.102 57.487 56.400 -0.024 0.000 0.803 168 E CB -0.321 29.365 29.700 -0.023 0.000 0.755 168 E HN 0.471 nan 8.360 nan 0.000 0.453 169 A N 1.624 124.434 122.820 -0.016 0.000 1.865 169 A HA -0.144 4.176 4.320 0.000 0.000 0.217 169 A C 2.486 180.061 177.584 -0.014 0.000 1.191 169 A CA 1.916 53.946 52.037 -0.012 0.000 0.623 169 A CB -1.394 17.604 19.000 -0.004 0.000 0.826 169 A HN 0.357 nan 8.150 nan 0.000 0.444 170 G N -0.742 108.049 108.800 -0.015 0.000 2.418 170 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 170 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 170 G C 1.722 176.611 174.900 -0.018 0.000 1.158 170 G CA 1.135 46.226 45.100 -0.015 0.000 0.771 170 G HN 0.469 nan 8.290 nan 0.000 0.545 171 K N 0.255 120.641 120.400 -0.023 0.000 1.985 171 K HA -0.053 4.267 4.320 0.000 0.000 0.210 171 K C 2.795 179.381 176.600 -0.022 0.000 1.047 171 K CA 0.939 57.210 56.287 -0.026 0.000 0.932 171 K CB -0.248 32.234 32.500 -0.030 0.000 0.716 171 K HN 0.195 nan 8.250 nan 0.000 0.439 172 R N -0.043 120.444 120.500 -0.021 0.000 2.094 172 R HA -0.160 4.180 4.340 0.000 0.000 0.239 172 R C 2.331 178.619 176.300 -0.020 0.000 1.137 172 R CA 1.573 57.661 56.100 -0.020 0.000 0.943 172 R CB -0.454 29.835 30.300 -0.019 0.000 0.850 172 R HN 0.217 nan 8.270 nan 0.000 0.433 173 A N -0.344 122.464 122.820 -0.019 0.000 1.969 173 A HA 0.047 4.367 4.320 0.000 0.000 0.218 173 A C 1.642 179.217 177.584 -0.015 0.000 1.169 173 A CA 1.568 53.594 52.037 -0.019 0.000 0.635 173 A CB -0.236 18.753 19.000 -0.019 0.000 0.810 173 A HN 0.556 nan 8.150 nan 0.000 0.445 174 G N -1.784 107.008 108.800 -0.013 0.000 2.154 174 G HA2 -0.145 3.815 3.960 0.000 0.000 0.186 174 G HA3 -0.145 3.815 3.960 0.000 0.000 0.186 174 G C 0.507 175.406 174.900 -0.002 0.000 1.000 174 G CA 0.944 46.038 45.100 -0.009 0.000 0.664 174 G HN 1.397 nan 8.290 nan 0.000 0.513 175 T N -2.009 112.544 114.554 -0.002 0.000 2.867 175 T HA 0.750 5.100 4.350 0.000 0.000 0.286 175 T C 0.262 174.970 174.700 0.013 0.000 1.022 175 T CA -0.341 61.764 62.100 0.008 0.000 0.933 175 T CB 1.932 70.802 68.868 0.004 0.000 1.280 175 T HN 0.095 nan 8.240 nan 0.000 0.566 176 K N 0.917 121.340 120.400 0.037 0.000 2.185 176 K HA 0.612 4.933 4.320 0.000 0.000 0.240 176 K C -0.056 176.581 176.600 0.061 0.000 0.983 176 K CA -0.508 55.822 56.287 0.072 0.000 0.873 176 K CB 1.727 34.352 32.500 0.208 0.000 1.118 176 K HN 1.019 nan 8.250 nan 0.000 0.441 177 T N -2.373 112.221 114.554 0.067 0.000 2.906 177 T HA 0.845 5.196 4.350 0.000 0.000 0.295 177 T C -0.966 173.807 174.700 0.121 0.000 1.061 177 T CA -1.000 61.127 62.100 0.044 0.000 1.000 177 T CB 1.969 70.829 68.868 -0.013 0.000 1.103 177 T HN 0.474 nan 8.240 nan 0.000 0.486 178 A N 1.877 124.735 122.820 0.064 0.000 2.486 178 A HA 0.739 5.059 4.320 0.000 0.000 0.300 178 A C -1.194 176.364 177.584 -0.044 0.000 1.048 178 A CA -0.880 51.204 52.037 0.079 0.000 0.696 178 A CB 1.580 20.622 19.000 0.070 0.000 1.278 178 A HN 1.035 nan 8.150 nan 0.000 0.405 179 L N 2.263 123.450 121.223 -0.060 0.000 2.305 179 L HA 0.691 5.031 4.340 0.000 0.000 0.281 179 L C 0.565 177.267 176.870 -0.280 0.000 1.085 179 L CA 0.098 54.850 54.840 -0.147 0.000 0.813 179 L CB 1.286 43.278 42.059 -0.111 0.000 1.157 179 L HN 0.895 nan 8.230 nan 0.000 0.436 180 A N 6.209 128.736 122.820 -0.490 0.000 2.666 180 A HA 0.237 4.557 4.320 0.000 0.000 0.312 180 A C 1.105 178.163 177.584 -0.876 0.000 1.471 180 A CA -0.298 51.091 52.037 -1.081 0.000 1.134 180 A CB -0.450 17.665 19.000 -1.475 0.000 1.129 180 A HN 1.000 nan 8.150 nan 0.000 0.539 181 L N 1.631 122.561 121.223 -0.488 0.000 2.191 181 L HA -0.154 4.186 4.340 0.000 0.000 0.212 181 L C 2.213 178.956 176.870 -0.211 0.000 1.103 181 L CA 1.773 56.469 54.840 -0.240 0.000 0.769 181 L CB -0.160 41.862 42.059 -0.062 0.000 0.908 181 L HN 1.098 nan 8.230 nan 0.000 0.438 182 W N -0.221 120.981 121.300 -0.164 0.000 2.595 182 W HA 0.168 4.828 4.660 0.000 0.000 0.257 182 W C 1.055 177.282 176.519 -0.487 0.000 1.267 182 W CA 0.233 57.425 57.345 -0.255 0.000 1.300 182 W CB -1.256 28.046 29.460 -0.263 0.000 1.120 182 W HN -0.083 nan 8.180 nan 0.000 0.618 183 G N 0.028 108.266 108.800 -0.937 0.000 2.543 183 G HA2 0.313 4.273 3.960 0.000 0.000 0.267 183 G HA3 0.313 4.273 3.960 0.000 0.000 0.267 183 G C -1.485 173.197 174.900 -0.363 0.000 1.406 183 G CA -1.265 43.329 45.100 -0.843 0.000 1.048 183 G HN 0.202 nan 8.290 nan 0.000 0.548 184 Y N 0.128 120.394 120.300 -0.056 0.000 2.585 184 Y HA 0.302 4.852 4.550 0.000 0.000 0.354 184 Y C 0.475 176.335 175.900 -0.066 0.000 1.024 184 Y CA -0.677 57.423 58.100 -0.000 0.000 1.321 184 Y CB 0.719 39.215 38.460 0.061 0.000 1.151 184 Y HN -0.049 nan 8.280 nan 0.000 0.525 185 V N 5.579 125.526 119.914 0.054 0.000 2.439 185 V HA 0.009 4.129 4.120 0.000 0.000 0.271 185 V C 0.338 176.438 176.094 0.009 0.000 1.040 185 V CA 0.024 62.316 62.300 -0.013 0.000 1.002 185 V CB 0.784 32.583 31.823 -0.041 0.000 1.000 185 V HN 0.777 nan 8.190 nan 0.000 0.477 186 K N 4.383 124.779 120.400 -0.007 0.000 2.469 186 K HA 0.397 4.717 4.320 0.000 0.000 0.204 186 K C 0.055 176.634 176.600 -0.036 0.000 1.047 186 K CA -0.314 55.961 56.287 -0.020 0.000 1.072 186 K CB 0.492 32.984 32.500 -0.013 0.000 0.863 186 K HN 0.472 nan 8.250 nan 0.000 0.530 187 L N 1.099 122.298 121.223 -0.039 0.000 2.483 187 L HA -0.043 4.297 4.340 0.000 0.000 0.277 187 L C 1.066 177.910 176.870 -0.043 0.000 1.248 187 L CA 0.688 55.502 54.840 -0.043 0.000 0.825 187 L CB 0.156 42.188 42.059 -0.046 0.000 1.096 187 L HN 0.339 nan 8.230 nan 0.000 0.512 188 N N -1.695 116.980 118.700 -0.043 0.000 3.233 188 N HA -0.039 4.701 4.740 0.000 0.000 0.244 188 N C 1.144 176.630 175.510 -0.039 0.000 1.007 188 N CA 0.610 53.634 53.050 -0.043 0.000 1.103 188 N CB 0.392 38.852 38.487 -0.046 0.000 1.573 188 N HN 0.654 nan 8.380 nan 0.000 0.694 189 S N -0.748 114.930 115.700 -0.038 0.000 2.559 189 S HA 0.288 4.758 4.470 0.000 0.000 0.226 189 S C 0.254 174.832 174.600 -0.037 0.000 1.030 189 S CA -0.481 57.698 58.200 -0.035 0.000 0.956 189 S CB 0.335 63.515 63.200 -0.034 0.000 0.900 189 S HN 0.171 nan 8.310 nan 0.000 0.510 190 Q N 1.479 121.255 119.800 -0.039 0.000 2.368 190 Q HA 0.416 4.756 4.340 0.000 0.000 0.237 190 Q C -0.488 175.485 176.000 -0.045 0.000 0.987 190 Q CA -0.070 55.708 55.803 -0.041 0.000 0.896 190 Q CB 0.766 29.480 28.738 -0.040 0.000 1.241 190 Q HN 0.352 nan 8.270 nan 0.000 0.485 191 I N 3.220 123.761 120.570 -0.049 0.000 2.447 191 I HA 0.324 4.495 4.170 0.000 0.000 0.287 191 I C -2.048 174.029 176.117 -0.066 0.000 1.023 191 I CA -2.315 58.952 61.300 -0.056 0.000 1.083 191 I CB 1.104 39.069 38.000 -0.058 0.000 1.245 191 I HN 0.358 nan 8.210 nan 0.000 0.434 192 P HA 0.313 nan 4.420 nan 0.000 0.279 192 P C -0.005 177.221 177.300 -0.124 0.000 1.276 192 P CA -0.209 62.848 63.100 -0.071 0.000 0.801 192 P CB 1.862 33.536 31.700 -0.044 0.000 1.127 193 D N -0.808 119.482 120.400 -0.184 0.000 2.137 193 D HA 0.033 4.673 4.640 0.000 0.000 0.202 193 D C 0.461 176.406 176.300 -0.593 0.000 0.970 193 D CA 1.527 55.257 54.000 -0.450 0.000 0.837 193 D CB -0.005 40.417 40.800 -0.629 0.000 0.981 193 D HN 0.307 nan 8.370 nan 0.000 0.475 194 F N -0.421 119.503 119.950 -0.044 0.000 2.631 194 F HA 0.396 4.923 4.527 0.000 0.000 0.328 194 F C 0.288 176.061 175.800 -0.046 0.000 1.067 194 F CA -0.883 57.094 58.000 -0.037 0.000 0.969 194 F CB 1.719 40.698 39.000 -0.034 0.000 1.332 194 F HN -0.509 nan 8.300 nan 0.000 0.490 195 T N 2.471 117.140 114.554 0.192 0.000 2.840 195 T HA 0.566 4.916 4.350 0.000 0.000 0.287 195 T C -0.881 173.871 174.700 0.086 0.000 0.991 195 T CA -0.489 61.660 62.100 0.080 0.000 0.964 195 T CB 0.585 69.480 68.868 0.045 0.000 0.954 195 T HN 0.316 nan 8.240 nan 0.000 0.438 196 L N 3.355 124.613 121.223 0.059 0.000 2.276 196 L HA 0.362 4.702 4.340 0.000 0.000 0.286 196 L C 1.598 178.586 176.870 0.196 0.000 1.024 196 L CA -0.571 54.353 54.840 0.141 0.000 0.826 196 L CB 1.453 43.649 42.059 0.229 0.000 1.211 196 L HN 0.757 nan 8.230 nan 0.000 0.422 197 S N 2.723 118.536 115.700 0.189 0.000 2.425 197 S HA 0.134 4.604 4.470 0.000 0.000 0.225 197 S C 0.869 175.669 174.600 0.334 0.000 1.024 197 S CA 0.065 58.385 58.200 0.199 0.000 0.951 197 S CB 0.226 63.493 63.200 0.110 0.000 0.796 197 S HN 0.617 nan 8.310 nan 0.000 0.498 198 R N 0.598 121.266 120.500 0.280 0.000 2.744 198 R HA 0.445 4.785 4.340 0.000 0.000 0.279 198 R C -2.547 173.678 176.300 -0.124 0.000 0.977 198 R CA -2.289 53.863 56.100 0.086 0.000 0.906 198 R CB 1.478 31.777 30.300 -0.002 0.000 1.197 198 R HN -0.044 nan 8.270 nan 0.000 0.463 199 P HA -0.215 nan 4.420 nan 0.000 0.216 199 P C 1.071 178.247 177.300 -0.206 0.000 1.150 199 P CA 1.429 64.053 63.100 -0.795 0.000 0.837 199 P CB 0.252 31.380 31.700 -0.954 0.000 0.786 200 S N -1.343 114.299 115.700 -0.098 0.000 2.447 200 S HA -0.155 4.315 4.470 0.000 0.000 0.233 200 S C 1.609 176.238 174.600 0.049 0.000 1.006 200 S CA 1.178 59.421 58.200 0.070 0.000 0.957 200 S CB -1.180 62.062 63.200 0.071 0.000 0.773 200 S HN 0.085 nan 8.310 nan 0.000 0.507 201 D N 1.446 121.861 120.400 0.026 0.000 2.263 201 D HA 0.019 4.659 4.640 0.000 0.000 0.208 201 D C 1.775 178.082 176.300 0.011 0.000 0.971 201 D CA 0.467 54.487 54.000 0.034 0.000 0.867 201 D CB -0.273 40.564 40.800 0.061 0.000 0.929 201 D HN 0.381 nan 8.370 nan 0.000 0.492 202 L N 0.486 121.720 121.223 0.018 0.000 2.093 202 L HA -0.143 4.197 4.340 0.000 0.000 0.208 202 L C 2.212 179.040 176.870 -0.070 0.000 1.085 202 L CA 0.707 55.529 54.840 -0.031 0.000 0.755 202 L CB 0.028 42.102 42.059 0.025 0.000 0.904 202 L HN -0.078 nan 8.230 nan 0.000 0.435 203 V N -0.068 119.832 119.914 -0.023 0.000 2.343 203 V HA -0.300 3.821 4.120 0.000 0.000 0.247 203 V C 2.421 178.519 176.094 0.008 0.000 1.051 203 V CA 1.752 64.049 62.300 -0.005 0.000 1.036 203 V CB -0.578 31.281 31.823 0.060 0.000 0.654 203 V HN 0.442 nan 8.190 nan 0.000 0.451 204 K N -0.259 120.148 120.400 0.011 0.000 2.057 204 K HA -0.055 4.265 4.320 0.000 0.000 0.207 204 K C 1.267 177.849 176.600 -0.030 0.000 1.049 204 K CA 0.741 57.030 56.287 0.005 0.000 0.931 204 K CB -0.208 32.296 32.500 0.007 0.000 0.714 204 K HN 0.344 nan 8.250 nan 0.000 0.440 208 N N 0.000 118.725 118.700 0.042 0.000 1.763 208 N HA 0.000 4.740 4.740 0.000 0.000 0.220 208 N CA 0.000 53.071 53.050 0.035 0.000 0.885 208 N CB 0.000 38.510 38.487 0.039 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667