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 3gne_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVISTLDLNL LTKGGGSWNV DGVNMKKSAV TTFDGKRVVK AVYDKNSGTS DATA SEQUENCE ANPGVGGFSF SAVPDGLNKN AITFAWEVFY PKGFDFARGG KHGGTFIGHG DATA SEQUENCE AASGYQHSKT GASNRIMWQE KGGVIDYIYP PSDLKQKIPG LDPEGHGIGF DATA SEQUENCE FQDDFKNALK YDVWNRIEIG TKMNTFKNGI PQLDGESYVI VNGKKEVLKR DATA SEQUENCE INWSRSPDLL ISRFDWNTFF GGPLPSPKNQ VAYFTNFQMK KYE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.054 53.050 0.006 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 V N 2.619 122.542 119.914 0.015 0.000 2.455 3 V HA 0.287 4.398 4.120 -0.015 0.000 0.273 3 V C 1.770 177.883 176.094 0.032 0.000 1.045 3 V CA -0.048 62.269 62.300 0.027 0.000 0.976 3 V CB 1.023 32.872 31.823 0.042 0.000 0.993 3 V HN 0.105 nan 8.190 nan 0.000 0.475 4 I N 3.182 123.767 120.570 0.025 0.000 2.339 4 I HA 0.021 4.182 4.170 -0.015 0.000 0.245 4 I C 0.980 177.149 176.117 0.086 0.000 1.096 4 I CA 1.000 62.317 61.300 0.029 0.000 1.408 4 I CB 0.158 38.146 38.000 -0.020 0.000 1.092 4 I HN 0.794 nan 8.210 nan 0.000 0.423 5 S N -1.314 114.482 115.700 0.161 0.000 2.587 5 S HA 0.490 4.952 4.470 -0.015 0.000 0.269 5 S C -0.641 174.201 174.600 0.404 0.000 1.154 5 S CA -0.839 57.527 58.200 0.276 0.000 0.824 5 S CB 2.059 65.493 63.200 0.390 0.000 1.118 5 S HN -0.043 nan 8.310 nan 0.000 0.462 6 T N 2.181 116.900 114.554 0.274 0.000 2.824 6 T HA 0.523 4.864 4.350 -0.015 0.000 0.282 6 T C -0.625 173.925 174.700 -0.249 0.000 0.993 6 T CA -0.499 61.662 62.100 0.102 0.000 0.967 6 T CB 1.164 70.051 68.868 0.031 0.000 0.960 6 T HN 0.731 nan 8.240 nan 0.000 0.441 7 L N 3.529 124.281 121.223 -0.785 0.000 2.455 7 L HA 0.286 4.618 4.340 -0.015 0.000 0.272 7 L C 0.100 176.662 176.870 -0.513 0.000 1.174 7 L CA -0.015 54.122 54.840 -1.170 0.000 0.869 7 L CB 0.225 41.331 42.059 -1.587 0.000 1.130 7 L HN 0.518 nan 8.230 nan 0.000 0.474 8 D N 4.507 124.674 120.400 -0.388 0.000 2.365 8 D HA 0.097 4.728 4.640 -0.015 0.000 0.237 8 D C 1.031 177.184 176.300 -0.245 0.000 1.190 8 D CA 0.014 53.874 54.000 -0.234 0.000 0.867 8 D CB 0.623 41.329 40.800 -0.157 0.000 1.050 8 D HN 0.668 nan 8.370 nan 0.000 0.491 9 L N 3.321 124.418 121.223 -0.210 0.000 2.362 9 L HA -0.082 4.250 4.340 -0.015 0.000 0.219 9 L C 1.564 178.333 176.870 -0.169 0.000 1.134 9 L CA 0.583 55.295 54.840 -0.214 0.000 0.807 9 L CB -0.295 41.679 42.059 -0.141 0.000 0.927 9 L HN 0.402 nan 8.230 nan 0.000 0.447 10 N N -0.154 118.467 118.700 -0.131 0.000 2.512 10 N HA -0.064 4.667 4.740 -0.015 0.000 0.183 10 N C 1.218 176.666 175.510 -0.105 0.000 1.073 10 N CA 0.502 53.491 53.050 -0.103 0.000 0.911 10 N CB 0.144 38.583 38.487 -0.079 0.000 0.964 10 N HN 0.336 nan 8.380 nan 0.000 0.447 11 L N 0.124 121.268 121.223 -0.131 0.000 2.769 11 L HA 0.175 4.506 4.340 -0.015 0.000 0.240 11 L C 1.304 178.087 176.870 -0.146 0.000 1.163 11 L CA -0.165 54.606 54.840 -0.115 0.000 0.962 11 L CB 0.185 42.185 42.059 -0.099 0.000 1.258 11 L HN 0.165 nan 8.230 nan 0.000 0.513 12 L N 0.795 121.897 121.223 -0.202 0.000 2.081 12 L HA -0.184 4.147 4.340 -0.015 0.000 0.212 12 L C 2.197 178.959 176.870 -0.179 0.000 1.080 12 L CA 2.451 57.127 54.840 -0.273 0.000 0.754 12 L CB -0.367 41.498 42.059 -0.325 0.000 0.893 12 L HN 0.418 nan 8.230 nan 0.000 0.433 13 T N -5.151 109.332 114.554 -0.118 0.000 3.176 13 T HA 0.198 4.539 4.350 -0.015 0.000 0.263 13 T C 0.876 175.548 174.700 -0.047 0.000 1.021 13 T CA -0.274 61.785 62.100 -0.067 0.000 0.905 13 T CB -0.209 68.628 68.868 -0.051 0.000 1.057 13 T HN 0.310 nan 8.240 nan 0.000 0.558 14 K N 0.574 120.943 120.400 -0.052 0.000 2.592 14 K HA 0.489 4.801 4.320 -0.015 0.000 0.203 14 K C 1.202 177.789 176.600 -0.022 0.000 1.070 14 K CA -0.075 56.192 56.287 -0.033 0.000 1.062 14 K CB 0.876 33.354 32.500 -0.037 0.000 0.814 14 K HN 0.344 nan 8.250 nan 0.000 0.502 15 G N 0.496 109.286 108.800 -0.017 0.000 2.218 15 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.216 15 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.216 15 G C 0.693 175.608 174.900 0.025 0.000 0.994 15 G CA -0.082 45.024 45.100 0.011 0.000 0.637 15 G HN 0.482 nan 8.290 nan 0.000 0.505 16 G N -0.299 108.487 108.800 -0.023 0.000 2.153 16 G HA2 0.299 4.250 3.960 -0.015 0.000 0.252 16 G HA3 0.299 4.250 3.960 -0.015 0.000 0.252 16 G C 1.903 176.825 174.900 0.037 0.000 0.994 16 G CA 0.708 45.791 45.100 -0.029 0.000 0.698 16 G HN 2.683 nan 8.290 nan 0.000 0.521 17 G N -0.342 108.477 108.800 0.032 0.000 2.596 17 G HA2 -0.060 3.892 3.960 -0.015 0.000 0.295 17 G HA3 -0.060 3.892 3.960 -0.015 0.000 0.295 17 G C 1.601 176.582 174.900 0.134 0.000 1.240 17 G CA 2.402 47.538 45.100 0.061 0.000 0.985 17 G HN 2.087 nan 8.290 nan 0.000 0.555 18 S N -1.071 114.739 115.700 0.183 0.000 2.555 18 S HA -0.000 4.461 4.470 -0.015 0.000 0.230 18 S C 1.621 176.404 174.600 0.305 0.000 0.978 18 S CA 1.612 59.936 58.200 0.206 0.000 0.934 18 S CB -0.201 63.111 63.200 0.188 0.000 0.766 18 S HN 0.617 nan 8.310 nan 0.000 0.533 19 W N 2.371 123.702 121.300 0.052 0.000 2.678 19 W HA 0.290 4.941 4.660 -0.015 0.000 0.256 19 W C 0.297 176.869 176.519 0.088 0.000 1.280 19 W CA -0.324 57.074 57.345 0.088 0.000 1.345 19 W CB -1.231 28.280 29.460 0.085 0.000 1.118 19 W HN 0.409 nan 8.180 nan 0.000 0.629 20 N N -1.102 117.745 118.700 0.245 0.000 2.727 20 N HA -0.173 4.558 4.740 -0.015 0.000 0.251 20 N C -0.861 174.755 175.510 0.177 0.000 1.040 20 N CA 0.050 53.193 53.050 0.156 0.000 0.712 20 N CB -1.631 36.923 38.487 0.112 0.000 0.912 20 N HN -0.223 nan 8.380 nan 0.000 0.545 21 V N 0.094 120.119 119.914 0.184 0.000 2.555 21 V HA 0.282 4.393 4.120 -0.015 0.000 0.286 21 V C 0.595 176.762 176.094 0.122 0.000 1.044 21 V CA 0.349 62.760 62.300 0.185 0.000 1.026 21 V CB 1.478 33.333 31.823 0.053 0.000 0.981 21 V HN 0.329 nan 8.190 nan 0.000 0.480 22 D N 2.117 122.606 120.400 0.148 0.000 2.579 22 D HA 0.569 5.200 4.640 -0.015 0.000 0.257 22 D C 0.553 176.916 176.300 0.106 0.000 1.176 22 D CA 0.388 54.444 54.000 0.093 0.000 0.914 22 D CB 1.931 42.770 40.800 0.064 0.000 1.431 22 D HN 0.807 nan 8.370 nan 0.000 0.454 23 G N 0.290 109.130 108.800 0.066 0.000 2.249 23 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.273 23 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.273 23 G C 0.132 175.093 174.900 0.102 0.000 1.036 23 G CA 0.434 45.568 45.100 0.056 0.000 0.824 23 G HN 0.447 nan 8.290 nan 0.000 0.504 24 V N 0.999 120.984 119.914 0.119 0.000 2.479 24 V HA 0.160 4.271 4.120 -0.015 0.000 0.281 24 V C 0.656 176.830 176.094 0.134 0.000 1.031 24 V CA -0.226 62.175 62.300 0.169 0.000 1.038 24 V CB 0.881 32.768 31.823 0.107 0.000 0.981 24 V HN 0.445 nan 8.190 nan 0.000 0.478 25 N N 4.769 123.571 118.700 0.171 0.000 2.546 25 N HA 0.216 4.947 4.740 -0.015 0.000 0.238 25 N C 0.617 176.249 175.510 0.203 0.000 0.984 25 N CA -0.501 52.630 53.050 0.136 0.000 0.935 25 N CB 1.708 40.254 38.487 0.098 0.000 1.122 25 N HN 0.629 nan 8.380 nan 0.000 0.510 26 M N 3.021 122.706 119.600 0.142 0.000 2.349 26 M HA -0.004 4.468 4.480 -0.015 0.000 0.266 26 M C 0.601 176.967 176.300 0.110 0.000 1.076 26 M CA 1.330 56.706 55.300 0.126 0.000 1.126 26 M CB -0.135 32.485 32.600 0.033 0.000 1.392 26 M HN 0.409 nan 8.290 nan 0.000 0.440 27 K N -0.734 119.719 120.400 0.087 0.000 1.791 27 K HA -0.334 3.977 4.320 -0.015 0.000 0.140 27 K C 0.584 177.211 176.600 0.045 0.000 1.312 27 K CA 2.023 58.353 56.287 0.072 0.000 0.382 27 K CB -1.316 31.244 32.500 0.100 0.000 0.635 27 K HN 0.251 nan 8.250 nan 0.000 0.838 28 K N 1.274 121.698 120.400 0.040 0.000 2.387 28 K HA 0.197 4.508 4.320 -0.015 0.000 0.198 28 K C 0.015 176.612 176.600 -0.005 0.000 1.022 28 K CA -0.099 56.198 56.287 0.016 0.000 1.128 28 K CB 0.665 33.176 32.500 0.019 0.000 0.853 28 K HN 0.242 nan 8.250 nan 0.000 0.523 29 S N 0.818 116.512 115.700 -0.010 0.000 2.624 29 S HA 0.543 5.004 4.470 -0.015 0.000 0.263 29 S C -0.140 174.395 174.600 -0.109 0.000 1.287 29 S CA -0.703 57.450 58.200 -0.078 0.000 0.990 29 S CB 1.318 64.446 63.200 -0.119 0.000 0.950 29 S HN 0.319 nan 8.310 nan 0.000 0.561 30 A N 0.619 123.349 122.820 -0.150 0.000 2.566 30 A HA 0.580 4.892 4.320 -0.015 0.000 0.297 30 A C -1.031 176.476 177.584 -0.129 0.000 1.059 30 A CA -0.642 51.325 52.037 -0.116 0.000 0.691 30 A CB 0.826 19.796 19.000 -0.050 0.000 1.282 30 A HN 0.532 nan 8.150 nan 0.000 0.401 31 V N 1.735 121.574 119.914 -0.125 0.000 2.521 31 V HA 0.583 4.694 4.120 -0.015 0.000 0.286 31 V C 0.775 176.851 176.094 -0.030 0.000 1.034 31 V CA 1.028 63.274 62.300 -0.090 0.000 1.045 31 V CB 0.793 32.551 31.823 -0.108 0.000 0.974 31 V HN 1.144 nan 8.190 nan 0.000 0.480 32 T N 3.232 117.795 114.554 0.014 0.000 2.648 32 T HA 0.419 4.761 4.350 -0.015 0.000 0.304 32 T C -0.742 173.992 174.700 0.056 0.000 1.312 32 T CA -0.304 61.820 62.100 0.040 0.000 1.023 32 T CB 2.104 71.016 68.868 0.073 0.000 1.612 32 T HN 0.588 nan 8.240 nan 0.000 0.487 33 T N 1.957 116.545 114.554 0.058 0.000 2.797 33 T HA 0.723 5.064 4.350 -0.015 0.000 0.279 33 T C -1.662 173.089 174.700 0.084 0.000 0.991 33 T CA -0.286 61.839 62.100 0.042 0.000 0.979 33 T CB 0.555 69.421 68.868 -0.005 0.000 0.943 33 T HN 0.431 nan 8.240 nan 0.000 0.444 34 F N 3.006 122.879 119.950 -0.128 0.000 2.588 34 F HA 0.438 4.956 4.527 -0.015 0.000 0.314 34 F C -0.102 175.590 175.800 -0.180 0.000 1.134 34 F CA -0.874 56.970 58.000 -0.260 0.000 0.961 34 F CB 1.511 40.149 39.000 -0.604 0.000 1.239 34 F HN 0.619 nan 8.300 nan 0.000 0.448 35 D N 4.385 124.221 120.400 -0.941 0.000 2.751 35 D HA -0.159 4.472 4.640 -0.015 0.000 0.233 35 D C 1.057 177.196 176.300 -0.268 0.000 1.149 35 D CA 2.226 55.845 54.000 -0.635 0.000 0.682 35 D CB -1.092 39.350 40.800 -0.596 0.000 1.068 35 D HN 1.656 nan 8.370 nan 0.000 0.429 36 G N -0.766 107.902 108.800 -0.220 0.000 2.162 36 G HA2 -0.353 3.598 3.960 -0.015 0.000 0.260 36 G HA3 -0.353 3.598 3.960 -0.015 0.000 0.260 36 G C 0.316 175.130 174.900 -0.142 0.000 0.976 36 G CA 0.826 45.837 45.100 -0.148 0.000 0.655 36 G HN 0.631 nan 8.290 nan 0.000 0.533 37 K N -0.821 119.489 120.400 -0.149 0.000 2.328 37 K HA 0.661 4.972 4.320 -0.015 0.000 0.246 37 K C -0.091 176.459 176.600 -0.084 0.000 0.955 37 K CA -1.222 54.966 56.287 -0.166 0.000 0.817 37 K CB 1.509 33.814 32.500 -0.326 0.000 1.208 37 K HN 0.046 nan 8.250 nan 0.000 0.432 38 R N 1.726 122.175 120.500 -0.084 0.000 2.234 38 R HA 0.238 4.569 4.340 -0.015 0.000 0.324 38 R C -0.758 175.544 176.300 0.003 0.000 1.054 38 R CA -0.316 55.762 56.100 -0.037 0.000 0.912 38 R CB 0.323 30.590 30.300 -0.054 0.000 1.030 38 R HN 0.539 nan 8.270 nan 0.000 0.455 39 V N 1.245 121.203 119.914 0.073 0.000 3.141 39 V HA 0.698 4.809 4.120 -0.015 0.000 0.312 39 V C -0.962 175.215 176.094 0.139 0.000 1.157 39 V CA -0.985 61.418 62.300 0.173 0.000 1.041 39 V CB 2.383 34.405 31.823 0.331 0.000 1.071 39 V HN 0.295 nan 8.190 nan 0.000 0.441 40 V N 1.940 121.968 119.914 0.190 0.000 2.370 40 V HA 0.430 4.541 4.120 -0.015 0.000 0.279 40 V C 0.252 176.418 176.094 0.120 0.000 1.029 40 V CA -0.542 61.748 62.300 -0.016 0.000 0.870 40 V CB 1.262 32.837 31.823 -0.414 0.000 0.984 40 V HN 0.979 nan 8.190 nan 0.000 0.451 41 K N 4.322 124.743 120.400 0.035 0.000 2.292 41 K HA 0.516 4.827 4.320 -0.015 0.000 0.290 41 K C 0.120 176.652 176.600 -0.114 0.000 1.083 41 K CA -0.309 55.941 56.287 -0.061 0.000 0.918 41 K CB 0.519 33.014 32.500 -0.008 0.000 1.089 41 K HN 0.838 nan 8.250 nan 0.000 0.473 42 A N 4.460 127.269 122.820 -0.019 0.000 2.347 42 A HA 0.285 4.596 4.320 -0.015 0.000 0.287 42 A C -0.449 177.021 177.584 -0.190 0.000 1.199 42 A CA -0.612 51.450 52.037 0.042 0.000 0.851 42 A CB 0.633 19.880 19.000 0.412 0.000 1.118 42 A HN 0.507 nan 8.150 nan 0.000 0.525 43 V N 4.261 124.061 119.914 -0.190 0.000 2.350 43 V HA 0.258 4.369 4.120 -0.015 0.000 0.276 43 V C -1.075 174.948 176.094 -0.118 0.000 1.028 43 V CA -0.161 62.078 62.300 -0.102 0.000 0.860 43 V CB 0.325 32.128 31.823 -0.034 0.000 0.990 43 V HN 0.725 nan 8.190 nan 0.000 0.453 44 Y N 2.565 122.989 120.300 0.206 0.000 2.478 44 Y HA 0.443 4.985 4.550 -0.014 0.000 0.329 44 Y C 0.426 176.353 175.900 0.045 0.000 0.967 44 Y CA -1.110 57.111 58.100 0.202 0.000 1.255 44 Y CB 0.668 39.333 38.460 0.341 0.000 1.103 44 Y HN 0.563 nan 8.280 nan 0.000 0.497 45 D N 2.267 122.755 120.400 0.146 0.000 2.357 45 D HA 0.037 4.668 4.640 -0.015 0.000 0.242 45 D C 0.079 176.373 176.300 -0.009 0.000 1.153 45 D CA -0.443 53.589 54.000 0.053 0.000 0.918 45 D CB 0.810 41.636 40.800 0.042 0.000 1.181 45 D HN 0.385 nan 8.370 nan 0.000 0.435 46 K N 1.148 121.519 120.400 -0.049 0.000 2.550 46 K HA -0.144 4.167 4.320 -0.015 0.000 0.280 46 K C -0.021 176.545 176.600 -0.058 0.000 0.987 46 K CA 0.190 56.425 56.287 -0.087 0.000 1.048 46 K CB 0.092 32.553 32.500 -0.065 0.000 0.879 46 K HN 0.310 nan 8.250 nan 0.000 0.491 47 N N 0.919 119.572 118.700 -0.079 0.000 2.782 47 N HA -0.177 4.554 4.740 -0.015 0.000 0.251 47 N C -1.091 174.422 175.510 0.005 0.000 1.101 47 N CA 1.420 54.449 53.050 -0.035 0.000 0.764 47 N CB -1.586 36.888 38.487 -0.021 0.000 1.122 47 N HN 0.686 nan 8.380 nan 0.000 0.561 48 S N -1.705 114.007 115.700 0.019 0.000 2.578 48 S HA 0.863 5.324 4.470 -0.015 0.000 0.283 48 S C 0.950 175.666 174.600 0.193 0.000 1.195 48 S CA 0.342 58.608 58.200 0.111 0.000 1.050 48 S CB 2.938 66.245 63.200 0.178 0.000 1.012 48 S HN 0.518 nan 8.310 nan 0.000 0.511 49 G N 1.538 110.471 108.800 0.222 0.000 3.183 49 G HA2 0.429 4.381 3.960 -0.015 0.000 0.140 49 G HA3 0.429 4.381 3.960 -0.015 0.000 0.140 49 G C -0.002 174.997 174.900 0.164 0.000 1.209 49 G CA 0.163 45.462 45.100 0.332 0.000 1.438 49 G HN 1.169 nan 8.290 nan 0.000 0.700 50 T N -0.791 113.797 114.554 0.057 0.000 2.814 50 T HA 0.449 4.790 4.350 -0.015 0.000 0.284 50 T C 1.978 176.605 174.700 -0.122 0.000 0.998 50 T CA 1.234 63.221 62.100 -0.189 0.000 0.935 50 T CB 1.094 69.903 68.868 -0.098 0.000 1.167 50 T HN 1.270 nan 8.240 nan 0.000 0.545 51 S N -0.086 115.525 115.700 -0.149 0.000 2.442 51 S HA -0.056 4.405 4.470 -0.015 0.000 0.236 51 S C 2.237 176.809 174.600 -0.045 0.000 1.007 51 S CA 0.623 58.770 58.200 -0.088 0.000 0.965 51 S CB -1.174 61.972 63.200 -0.089 0.000 0.773 51 S HN 1.018 nan 8.310 nan 0.000 0.504 52 A N 1.944 124.743 122.820 -0.035 0.000 2.121 52 A HA 0.102 4.414 4.320 -0.015 0.000 0.218 52 A C 0.846 178.426 177.584 -0.006 0.000 1.154 52 A CA 0.345 52.372 52.037 -0.017 0.000 0.679 52 A CB -0.331 18.662 19.000 -0.011 0.000 0.795 52 A HN 0.573 nan 8.150 nan 0.000 0.458 53 N N -0.154 118.547 118.700 0.001 0.000 2.443 53 N HA 0.291 5.022 4.740 -0.015 0.000 0.295 53 N C -2.234 173.283 175.510 0.011 0.000 1.076 53 N CA -1.542 51.516 53.050 0.014 0.000 0.919 53 N CB 1.448 39.958 38.487 0.038 0.000 1.176 53 N HN 0.044 nan 8.380 nan 0.000 0.487 54 P HA 0.033 nan 4.420 nan 0.000 0.230 54 P C 0.687 177.996 177.300 0.015 0.000 1.168 54 P CA 0.424 63.529 63.100 0.008 0.000 0.793 54 P CB 0.403 32.105 31.700 0.003 0.000 0.851 55 G N 0.508 109.322 108.800 0.024 0.000 2.599 55 G HA2 0.354 4.305 3.960 -0.015 0.000 0.264 55 G HA3 0.354 4.305 3.960 -0.015 0.000 0.264 55 G C -0.541 174.391 174.900 0.054 0.000 1.200 55 G CA -0.300 44.820 45.100 0.033 0.000 0.896 55 G HN -0.062 nan 8.290 nan 0.000 0.536 56 V N 0.447 120.396 119.914 0.059 0.000 2.432 56 V HA 0.724 4.835 4.120 -0.015 0.000 0.275 56 V C 0.812 176.978 176.094 0.120 0.000 1.043 56 V CA 0.423 62.768 62.300 0.075 0.000 0.925 56 V CB 0.744 32.599 31.823 0.054 0.000 0.985 56 V HN 1.127 nan 8.190 nan 0.000 0.466 57 G N 2.189 111.090 108.800 0.168 0.000 2.742 57 G HA2 0.694 4.645 3.960 -0.015 0.000 0.296 57 G HA3 0.694 4.645 3.960 -0.015 0.000 0.296 57 G C -0.230 174.822 174.900 0.254 0.000 1.436 57 G CA 0.421 45.669 45.100 0.247 0.000 0.928 57 G HN 1.357 nan 8.290 nan 0.000 0.520 58 G N -0.315 108.517 108.800 0.053 0.000 2.593 58 G HA2 0.452 4.403 3.960 -0.015 0.000 0.237 58 G HA3 0.452 4.403 3.960 -0.015 0.000 0.237 58 G C -0.207 174.876 174.900 0.304 0.000 1.312 58 G CA 0.587 45.736 45.100 0.082 0.000 0.896 58 G HN 2.360 nan 8.290 nan 0.000 0.574 59 F N -1.653 118.376 119.950 0.130 0.000 2.741 59 F HA 0.821 5.340 4.527 -0.014 0.000 0.311 59 F C -0.253 175.676 175.800 0.214 0.000 1.149 59 F CA -0.131 57.966 58.000 0.162 0.000 0.930 59 F CB 1.335 40.438 39.000 0.173 0.000 1.312 59 F HN 1.694 nan 8.300 nan 0.000 0.450 60 S N 1.160 116.977 115.700 0.196 0.000 2.607 60 S HA 0.946 5.407 4.470 -0.015 0.000 0.273 60 S C -1.347 173.430 174.600 0.294 0.000 1.148 60 S CA -0.599 57.619 58.200 0.028 0.000 0.833 60 S CB 2.453 65.612 63.200 -0.068 0.000 1.130 60 S HN 1.771 nan 8.310 nan 0.000 0.470 61 F N -1.863 118.106 119.950 0.033 0.000 2.770 61 F HA 0.840 5.359 4.527 -0.014 0.000 0.313 61 F C -0.854 174.925 175.800 -0.034 0.000 1.154 61 F CA -0.811 57.203 58.000 0.024 0.000 0.923 61 F CB 1.034 40.071 39.000 0.061 0.000 1.301 61 F HN 0.754 nan 8.300 nan 0.000 0.449 62 S N 0.819 116.625 115.700 0.176 0.000 2.607 62 S HA 0.954 5.415 4.470 -0.015 0.000 0.303 62 S C -1.091 173.693 174.600 0.308 0.000 1.086 62 S CA 0.071 58.304 58.200 0.055 0.000 0.995 62 S CB 1.543 64.714 63.200 -0.047 0.000 1.084 62 S HN 1.641 nan 8.310 nan 0.000 0.507 63 A N 1.957 124.930 122.820 0.255 0.000 2.549 63 A HA 0.702 5.013 4.320 -0.015 0.000 0.297 63 A C -1.567 176.101 177.584 0.140 0.000 1.061 63 A CA -0.527 51.693 52.037 0.305 0.000 0.690 63 A CB 1.672 21.008 19.000 0.561 0.000 1.287 63 A HN 0.871 nan 8.150 nan 0.000 0.402 64 V N 2.891 122.865 119.914 0.100 0.000 2.313 64 V HA 0.300 4.411 4.120 -0.015 0.000 0.262 64 V C -2.640 173.460 176.094 0.011 0.000 1.011 64 V CA -1.279 61.052 62.300 0.052 0.000 0.858 64 V CB 0.722 32.576 31.823 0.050 0.000 1.104 64 V HN 0.701 nan 8.190 nan 0.000 0.456 65 P HA 0.191 nan 4.420 nan 0.000 0.271 65 P C -0.393 176.864 177.300 -0.072 0.000 1.216 65 P CA -0.230 62.766 63.100 -0.174 0.000 0.776 65 P CB 0.531 31.846 31.700 -0.641 0.000 0.881 66 D N 1.928 122.323 120.400 -0.009 0.000 2.487 66 D HA 0.240 4.872 4.640 -0.015 0.000 0.243 66 D C 1.612 177.904 176.300 -0.012 0.000 1.154 66 D CA 1.493 55.499 54.000 0.009 0.000 0.876 66 D CB -0.050 40.775 40.800 0.041 0.000 1.161 66 D HN 0.691 nan 8.370 nan 0.000 0.478 67 G N 1.420 110.212 108.800 -0.014 0.000 2.195 67 G HA2 -0.259 3.693 3.960 -0.015 0.000 0.224 67 G HA3 -0.259 3.693 3.960 -0.015 0.000 0.224 67 G C 0.260 175.131 174.900 -0.048 0.000 0.990 67 G CA -0.084 45.002 45.100 -0.024 0.000 0.639 67 G HN 0.526 nan 8.290 nan 0.000 0.514 68 L N 2.153 123.347 121.223 -0.048 0.000 2.562 68 L HA 0.482 4.813 4.340 -0.015 0.000 0.271 68 L C 0.326 177.184 176.870 -0.020 0.000 1.167 68 L CA -0.559 54.257 54.840 -0.040 0.000 0.917 68 L CB 0.352 42.416 42.059 0.008 0.000 1.187 68 L HN 0.244 nan 8.230 nan 0.000 0.482 69 N N 4.400 123.081 118.700 -0.031 0.000 2.401 69 N HA 0.059 4.790 4.740 -0.015 0.000 0.255 69 N C 0.456 175.962 175.510 -0.007 0.000 1.110 69 N CA 0.119 53.160 53.050 -0.014 0.000 0.949 69 N CB 0.786 39.263 38.487 -0.017 0.000 1.110 69 N HN 0.692 nan 8.380 nan 0.000 0.490 70 K N 2.646 123.049 120.400 0.005 0.000 2.439 70 K HA -0.011 4.300 4.320 -0.015 0.000 0.197 70 K C 0.642 177.242 176.600 -0.001 0.000 1.041 70 K CA 0.912 57.206 56.287 0.012 0.000 0.970 70 K CB 0.258 32.773 32.500 0.024 0.000 0.773 70 K HN 0.554 nan 8.250 nan 0.000 0.479 71 N N -0.210 118.485 118.700 -0.008 0.000 2.405 71 N HA 0.063 4.795 4.740 -0.015 0.000 0.175 71 N C -0.569 174.886 175.510 -0.091 0.000 1.051 71 N CA 0.129 53.166 53.050 -0.022 0.000 0.899 71 N CB 0.854 39.343 38.487 0.002 0.000 1.000 71 N HN 0.037 nan 8.380 nan 0.000 0.451 72 A N 0.525 123.289 122.820 -0.093 0.000 2.530 72 A HA 0.621 4.932 4.320 -0.015 0.000 0.297 72 A C -1.830 175.732 177.584 -0.038 0.000 1.059 72 A CA -0.406 51.529 52.037 -0.170 0.000 0.782 72 A CB 0.746 19.596 19.000 -0.252 0.000 1.301 72 A HN 0.020 nan 8.150 nan 0.000 0.394 73 I N 0.623 121.194 120.570 0.002 0.000 3.004 73 I HA 0.741 4.902 4.170 -0.015 0.000 0.305 73 I C -0.603 175.509 176.117 -0.009 0.000 1.312 73 I CA 0.317 61.603 61.300 -0.023 0.000 0.992 73 I CB 2.586 40.521 38.000 -0.108 0.000 1.282 73 I HN 0.621 nan 8.210 nan 0.000 0.449 74 T N 4.930 119.387 114.554 -0.161 0.000 2.863 74 T HA 0.666 5.007 4.350 -0.015 0.000 0.285 74 T C -1.178 173.306 174.700 -0.361 0.000 1.009 74 T CA -0.147 61.863 62.100 -0.150 0.000 0.989 74 T CB 0.753 69.574 68.868 -0.078 0.000 1.004 74 T HN 0.202 nan 8.240 nan 0.000 0.455 75 F N 1.367 121.382 119.950 0.108 0.000 2.522 75 F HA 0.789 5.306 4.527 -0.015 0.000 0.324 75 F C 0.336 176.258 175.800 0.204 0.000 1.077 75 F CA -0.697 57.404 58.000 0.168 0.000 0.944 75 F CB 1.827 40.943 39.000 0.193 0.000 1.175 75 F HN 0.686 nan 8.300 nan 0.000 0.468 76 A N 2.145 125.225 122.820 0.434 0.000 2.539 76 A HA 0.889 5.201 4.320 -0.015 0.000 0.296 76 A C -2.106 175.684 177.584 0.343 0.000 1.073 76 A CA -0.657 51.445 52.037 0.109 0.000 0.700 76 A CB 1.232 20.254 19.000 0.037 0.000 1.296 76 A HN 0.923 nan 8.150 nan 0.000 0.405 77 W N -0.290 121.083 121.300 0.120 0.000 2.989 77 W HA 0.745 5.398 4.660 -0.012 0.000 0.344 77 W C -1.142 175.381 176.519 0.008 0.000 1.233 77 W CA -0.598 56.670 57.345 -0.128 0.000 1.187 77 W CB 0.595 29.759 29.460 -0.493 0.000 1.443 77 W HN 0.659 nan 8.180 nan 0.000 0.573 78 E N 0.906 121.230 120.200 0.207 0.000 2.256 78 E HA 0.634 4.975 4.350 -0.015 0.000 0.267 78 E C -1.676 175.185 176.600 0.435 0.000 0.892 78 E CA -1.381 55.192 56.400 0.288 0.000 0.775 78 E CB 3.170 33.015 29.700 0.241 0.000 1.207 78 E HN 0.396 nan 8.360 nan 0.000 0.420 79 V N 3.582 123.695 119.914 0.330 0.000 2.760 79 V HA 0.525 4.636 4.120 -0.015 0.000 0.309 79 V C -1.877 174.063 176.094 -0.257 0.000 1.077 79 V CA -0.661 61.564 62.300 -0.125 0.000 0.910 79 V CB 1.418 32.970 31.823 -0.451 0.000 1.008 79 V HN 0.683 nan 8.190 nan 0.000 0.424 80 F N 6.957 126.457 119.950 -0.751 0.000 2.402 80 F HA 0.658 5.177 4.527 -0.013 0.000 0.355 80 F C -1.282 174.073 175.800 -0.742 0.000 1.123 80 F CA -0.515 56.990 58.000 -0.825 0.000 1.021 80 F CB 1.258 39.445 39.000 -1.355 0.000 1.160 80 F HN 0.546 nan 8.300 nan 0.000 0.451 81 Y N 6.905 126.982 120.300 -0.372 0.000 2.417 81 Y HA 0.383 4.924 4.550 -0.015 0.000 0.336 81 Y C -2.248 173.597 175.900 -0.091 0.000 0.961 81 Y CA -2.899 55.004 58.100 -0.328 0.000 1.215 81 Y CB 0.507 38.736 38.460 -0.384 0.000 1.120 81 Y HN 0.467 nan 8.280 nan 0.000 0.499 82 P HA -0.050 nan 4.420 nan 0.000 0.267 82 P C -0.200 177.169 177.300 0.115 0.000 1.200 82 P CA -0.382 62.876 63.100 0.265 0.000 0.772 82 P CB 0.657 32.543 31.700 0.310 0.000 0.855 83 K N 2.031 122.405 120.400 -0.042 0.000 2.543 83 K HA 0.028 4.339 4.320 -0.015 0.000 0.279 83 K C 1.167 177.527 176.600 -0.401 0.000 1.001 83 K CA 1.437 57.480 56.287 -0.407 0.000 1.088 83 K CB -0.796 31.586 32.500 -0.197 0.000 0.863 83 K HN 0.810 nan 8.250 nan 0.000 0.488 84 G N 3.796 112.174 108.800 -0.704 0.000 2.213 84 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.236 84 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.236 84 G C 0.041 174.845 174.900 -0.160 0.000 0.991 84 G CA -0.032 44.882 45.100 -0.311 0.000 0.629 84 G HN 0.655 nan 8.290 nan 0.000 0.517 85 F N 2.521 122.329 119.950 -0.237 0.000 2.607 85 F HA 0.452 4.970 4.527 -0.015 0.000 0.374 85 F C 0.397 176.044 175.800 -0.256 0.000 1.104 85 F CA 0.247 58.138 58.000 -0.183 0.000 1.296 85 F CB 0.744 39.640 39.000 -0.174 0.000 1.085 85 F HN 0.066 nan 8.300 nan 0.000 0.584 86 D N 5.933 125.982 120.400 -0.585 0.000 2.373 86 D HA 0.102 4.733 4.640 -0.015 0.000 0.227 86 D C 0.316 176.516 176.300 -0.165 0.000 1.091 86 D CA -0.288 53.559 54.000 -0.256 0.000 0.840 86 D CB 0.343 41.035 40.800 -0.180 0.000 1.060 86 D HN 0.430 nan 8.370 nan 0.000 0.502 87 F N 3.003 123.103 119.950 0.250 0.000 2.699 87 F HA 0.136 4.657 4.527 -0.011 0.000 0.298 87 F C 2.018 178.147 175.800 0.548 0.000 1.154 87 F CA 0.587 58.818 58.000 0.386 0.000 1.457 87 F CB -0.597 38.522 39.000 0.198 0.000 1.106 87 F HN 0.604 nan 8.300 nan 0.000 0.585 88 A N 0.956 124.080 122.820 0.507 0.000 5.483 88 A HA -0.354 3.957 4.320 -0.015 0.000 0.309 88 A C 1.393 179.149 177.584 0.286 0.000 1.898 88 A CA 1.689 53.949 52.037 0.372 0.000 0.716 88 A CB -1.156 18.128 19.000 0.474 0.000 1.309 88 A HN 0.438 nan 8.150 nan 0.000 0.380 89 R N 0.700 121.314 120.500 0.191 0.000 2.700 89 R HA 0.472 4.804 4.340 -0.015 0.000 0.377 89 R C 0.535 176.775 176.300 -0.101 0.000 1.130 89 R CA 0.760 56.892 56.100 0.054 0.000 1.055 89 R CB 0.292 30.601 30.300 0.014 0.000 1.387 89 R HN 2.286 nan 8.270 nan 0.000 0.580 90 G N -0.664 108.024 108.800 -0.188 0.000 2.462 90 G HA2 0.191 4.142 3.960 -0.015 0.000 0.685 90 G HA3 0.191 4.142 3.960 -0.015 0.000 0.685 90 G C -0.501 173.479 174.900 -1.533 0.000 1.295 90 G CA -0.748 43.842 45.100 -0.851 0.000 0.941 90 G HN 0.482 nan 8.290 nan 0.000 0.554 91 G N -1.076 106.343 108.800 -2.302 0.000 2.342 91 G HA2 0.700 4.651 3.960 -0.015 0.000 0.297 91 G HA3 0.700 4.651 3.960 -0.015 0.000 0.297 91 G C -1.674 172.230 174.900 -1.660 0.000 1.313 91 G CA -0.272 43.436 45.100 -2.319 0.000 0.830 91 G HN 0.772 nan 8.290 nan 0.000 0.506 92 K N -0.463 119.203 120.400 -1.223 0.000 2.156 92 K HA 0.690 5.001 4.320 -0.015 0.000 0.250 92 K C 0.453 176.923 176.600 -0.216 0.000 0.955 92 K CA -0.652 55.186 56.287 -0.749 0.000 0.855 92 K CB 1.715 33.556 32.500 -1.097 0.000 1.101 92 K HN 0.658 nan 8.250 nan 0.000 0.434 93 H N -0.485 118.384 119.070 -0.335 0.000 2.320 93 H HA 0.444 4.991 4.556 -0.014 0.000 0.321 93 H C 0.570 174.963 175.328 -1.557 0.000 1.141 93 H CA -0.178 55.429 56.048 -0.734 0.000 1.670 93 H CB 0.963 30.767 29.762 0.070 0.000 1.515 93 H HN 0.639 nan 8.280 nan 0.000 0.638 94 G N -1.382 107.012 108.800 -0.677 0.000 2.340 94 G HA2 0.446 4.397 3.960 -0.015 0.000 0.299 94 G HA3 0.446 4.397 3.960 -0.015 0.000 0.299 94 G C -1.001 173.869 174.900 -0.049 0.000 1.291 94 G CA -0.025 44.700 45.100 -0.625 0.000 0.841 94 G HN 0.715 nan 8.290 nan 0.000 0.500 95 G N -2.074 106.669 108.800 -0.096 0.000 2.392 95 G HA2 0.584 4.535 3.960 -0.015 0.000 0.260 95 G HA3 0.584 4.535 3.960 -0.015 0.000 0.260 95 G C -1.202 173.789 174.900 0.152 0.000 1.226 95 G CA 0.501 45.754 45.100 0.256 0.000 0.913 95 G HN 1.157 nan 8.290 nan 0.000 0.483 96 T N 0.755 115.412 114.554 0.172 0.000 2.824 96 T HA 0.682 5.023 4.350 -0.015 0.000 0.280 96 T C -1.284 173.430 174.700 0.022 0.000 0.995 96 T CA 0.047 62.235 62.100 0.147 0.000 1.009 96 T CB 1.110 70.060 68.868 0.137 0.000 0.955 96 T HN 0.294 nan 8.240 nan 0.000 0.452 97 F N 2.039 121.944 119.950 -0.074 0.000 2.492 97 F HA 0.666 5.185 4.527 -0.013 0.000 0.327 97 F C -0.111 175.652 175.800 -0.061 0.000 1.079 97 F CA -1.266 56.691 58.000 -0.071 0.000 0.967 97 F CB 1.153 40.112 39.000 -0.068 0.000 1.169 97 F HN 0.314 nan 8.300 nan 0.000 0.472 98 I N 1.688 122.295 120.570 0.062 0.000 2.474 98 I HA 0.713 4.874 4.170 -0.015 0.000 0.294 98 I C 0.518 176.699 176.117 0.108 0.000 1.005 98 I CA -0.227 61.101 61.300 0.046 0.000 1.113 98 I CB 1.201 39.187 38.000 -0.022 0.000 1.289 98 I HN 0.772 nan 8.210 nan 0.000 0.436 99 G N 4.029 112.895 108.800 0.110 0.000 2.528 99 G HA2 -0.191 3.761 3.960 -0.015 0.000 0.262 99 G HA3 -0.191 3.761 3.960 -0.015 0.000 0.262 99 G C -0.484 174.521 174.900 0.175 0.000 1.200 99 G CA 0.505 45.675 45.100 0.118 0.000 0.951 99 G HN 1.282 nan 8.290 nan 0.000 0.566 100 H N -1.930 117.188 119.070 0.080 0.000 2.977 100 H HA 0.779 5.326 4.556 -0.014 0.000 0.350 100 H C 0.257 175.629 175.328 0.074 0.000 1.238 100 H CA 0.009 56.097 56.048 0.066 0.000 1.124 100 H CB 1.507 31.291 29.762 0.037 0.000 1.866 100 H HN 2.629 nan 8.280 nan 0.000 0.550 101 G N -0.675 108.190 108.800 0.108 0.000 2.619 101 G HA2 0.419 4.370 3.960 -0.015 0.000 0.686 101 G HA3 0.419 4.370 3.960 -0.015 0.000 0.686 101 G C -0.299 174.640 174.900 0.065 0.000 1.256 101 G CA -0.399 44.729 45.100 0.047 0.000 0.826 101 G HN 1.308 nan 8.290 nan 0.000 0.619 102 A N -0.125 122.725 122.820 0.050 0.000 2.531 102 A HA 0.735 5.046 4.320 -0.015 0.000 0.236 102 A C 1.137 178.743 177.584 0.037 0.000 1.062 102 A CA 1.272 53.332 52.037 0.039 0.000 0.760 102 A CB 0.492 19.502 19.000 0.016 0.000 0.995 102 A HN 2.642 nan 8.150 nan 0.000 0.501 103 A N 1.633 124.456 122.820 0.005 0.000 3.241 103 A HA 0.576 4.888 4.320 -0.015 0.000 0.198 103 A C -0.048 177.182 177.584 -0.589 0.000 1.003 103 A CA 0.501 52.458 52.037 -0.133 0.000 1.134 103 A CB -0.549 18.425 19.000 -0.042 0.000 1.289 103 A HN 2.417 nan 8.150 nan 0.000 0.623 104 S N -2.259 112.982 115.700 -0.764 0.000 2.656 104 S HA 0.604 5.065 4.470 -0.015 0.000 0.265 104 S C 0.639 174.975 174.600 -0.440 0.000 1.110 104 S CA 0.219 57.785 58.200 -1.058 0.000 0.821 104 S CB 0.353 63.369 63.200 -0.306 0.000 1.099 104 S HN 2.103 nan 8.310 nan 0.000 0.471 105 G N -0.084 108.620 108.800 -0.160 0.000 2.221 105 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.265 105 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.265 105 G C 0.370 175.397 174.900 0.212 0.000 1.041 105 G CA 0.778 45.912 45.100 0.057 0.000 0.807 105 G HN 2.226 nan 8.290 nan 0.000 0.502 106 Y N -1.969 118.433 120.300 0.171 0.000 4.409 106 Y HA -0.245 4.296 4.550 -0.015 0.000 0.228 106 Y C 0.526 176.497 175.900 0.118 0.000 1.108 106 Y CA 1.919 60.100 58.100 0.135 0.000 1.955 106 Y CB -1.343 37.120 38.460 0.004 0.000 1.615 106 Y HN 0.726 nan 8.280 nan 0.000 0.665 107 Q N -0.270 119.581 119.800 0.085 0.000 2.394 107 Q HA 0.619 4.950 4.340 -0.015 0.000 0.273 107 Q C -0.934 175.010 176.000 -0.095 0.000 1.089 107 Q CA -0.922 54.905 55.803 0.041 0.000 0.812 107 Q CB 2.269 31.029 28.738 0.038 0.000 1.353 107 Q HN 0.386 nan 8.270 nan 0.000 0.438 108 H N -0.560 118.554 119.070 0.073 0.000 2.855 108 H HA 0.702 5.248 4.556 -0.015 0.000 0.363 108 H C -0.863 174.486 175.328 0.035 0.000 1.185 108 H CA -0.555 55.541 56.048 0.079 0.000 1.174 108 H CB 2.072 31.850 29.762 0.027 0.000 1.857 108 H HN 0.688 nan 8.280 nan 0.000 0.565 109 S N -0.689 115.106 115.700 0.159 0.000 2.596 109 S HA 0.318 4.779 4.470 -0.015 0.000 0.270 109 S C 0.091 174.717 174.600 0.043 0.000 1.155 109 S CA -1.156 57.086 58.200 0.069 0.000 0.827 109 S CB 2.103 65.318 63.200 0.025 0.000 1.130 109 S HN 0.636 nan 8.310 nan 0.000 0.467 110 K N 0.443 120.848 120.400 0.010 0.000 2.283 110 K HA -0.012 4.299 4.320 -0.015 0.000 0.202 110 K C 1.390 177.978 176.600 -0.020 0.000 1.048 110 K CA 1.626 57.914 56.287 0.002 0.000 0.948 110 K CB -0.341 32.159 32.500 0.001 0.000 0.742 110 K HN 0.856 nan 8.250 nan 0.000 0.458 111 T N -2.735 111.763 114.554 -0.093 0.000 3.054 111 T HA 0.185 4.526 4.350 -0.015 0.000 0.255 111 T C 0.647 175.260 174.700 -0.145 0.000 1.035 111 T CA -0.344 61.639 62.100 -0.194 0.000 0.941 111 T CB 0.886 69.415 68.868 -0.566 0.000 1.026 111 T HN 0.088 nan 8.240 nan 0.000 0.533 112 G N 0.070 108.843 108.800 -0.045 0.000 2.519 112 G HA2 0.758 4.709 3.960 -0.015 0.000 0.307 112 G HA3 0.758 4.709 3.960 -0.015 0.000 0.307 112 G C -1.287 173.667 174.900 0.090 0.000 1.266 112 G CA -0.575 44.542 45.100 0.028 0.000 0.970 112 G HN 0.576 nan 8.290 nan 0.000 0.481 113 A N 0.274 123.153 122.820 0.098 0.000 2.593 113 A HA 0.963 5.275 4.320 -0.015 0.000 0.290 113 A C -0.283 177.229 177.584 -0.120 0.000 1.126 113 A CA -0.057 52.050 52.037 0.118 0.000 0.695 113 A CB 1.679 20.893 19.000 0.356 0.000 1.290 113 A HN 2.135 nan 8.150 nan 0.000 0.414 114 S N 0.256 115.859 115.700 -0.162 0.000 2.556 114 S HA 0.725 5.186 4.470 -0.015 0.000 0.271 114 S C -1.364 173.148 174.600 -0.146 0.000 1.135 114 S CA -0.752 57.090 58.200 -0.597 0.000 0.858 114 S CB 1.807 64.082 63.200 -1.542 0.000 1.114 114 S HN 0.900 nan 8.310 nan 0.000 0.468 115 N N 0.591 119.171 118.700 -0.200 0.000 2.540 115 N HA 0.467 5.198 4.740 -0.015 0.000 0.275 115 N C -1.221 174.345 175.510 0.093 0.000 1.053 115 N CA -0.287 52.795 53.050 0.053 0.000 0.876 115 N CB 1.057 39.509 38.487 -0.059 0.000 1.284 115 N HN 0.671 nan 8.380 nan 0.000 0.518 116 R N 2.109 122.715 120.500 0.176 0.000 2.854 116 R HA 0.555 4.886 4.340 -0.015 0.000 0.271 116 R C -0.328 176.144 176.300 0.287 0.000 0.994 116 R CA -0.987 55.243 56.100 0.217 0.000 0.945 116 R CB 1.793 32.196 30.300 0.171 0.000 1.194 116 R HN 0.373 nan 8.270 nan 0.000 0.476 117 I N 2.773 123.535 120.570 0.320 0.000 2.365 117 I HA 0.266 4.427 4.170 -0.015 0.000 0.291 117 I C 0.274 176.427 176.117 0.061 0.000 1.004 117 I CA 0.084 61.548 61.300 0.274 0.000 1.311 117 I CB 1.146 39.459 38.000 0.522 0.000 1.401 117 I HN 0.504 nan 8.210 nan 0.000 0.491 118 M N 5.567 125.136 119.600 -0.051 0.000 2.508 118 M HA 0.312 4.783 4.480 -0.015 0.000 0.327 118 M C -0.630 175.550 176.300 -0.199 0.000 1.160 118 M CA -0.780 54.353 55.300 -0.279 0.000 0.980 118 M CB 2.332 34.659 32.600 -0.454 0.000 1.693 118 M HN 0.609 nan 8.290 nan 0.000 0.452 119 W N 1.610 122.695 121.300 -0.357 0.000 2.213 119 W HA 0.589 5.239 4.660 -0.017 0.000 0.356 119 W C -1.032 175.335 176.519 -0.254 0.000 1.273 119 W CA -0.354 56.809 57.345 -0.303 0.000 1.391 119 W CB 0.492 29.790 29.460 -0.269 0.000 1.187 119 W HN 0.425 nan 8.180 nan 0.000 0.649 120 Q N 0.467 120.257 119.800 -0.017 0.000 2.668 120 Q HA 0.220 4.552 4.340 -0.015 0.000 0.298 120 Q C -0.849 175.174 176.000 0.037 0.000 1.071 120 Q CA -1.227 54.522 55.803 -0.090 0.000 0.789 120 Q CB 1.421 30.113 28.738 -0.076 0.000 1.497 120 Q HN 0.669 nan 8.270 nan 0.000 0.460 121 E N 1.047 121.261 120.200 0.023 0.000 2.534 121 E HA -0.122 4.219 4.350 -0.015 0.000 0.264 121 E C -0.395 176.199 176.600 -0.011 0.000 0.981 121 E CA 0.646 57.091 56.400 0.074 0.000 0.948 121 E CB 0.174 29.901 29.700 0.045 0.000 0.934 121 E HN 0.391 nan 8.360 nan 0.000 0.459 122 K N 0.978 121.404 120.400 0.043 0.000 3.088 122 K HA -0.269 4.042 4.320 -0.015 0.000 0.273 122 K C 0.633 176.988 176.600 -0.409 0.000 1.111 122 K CA 0.423 56.682 56.287 -0.047 0.000 0.803 122 K CB -1.787 30.705 32.500 -0.013 0.000 1.226 122 K HN 1.022 nan 8.250 nan 0.000 0.485 123 G N -1.089 107.115 108.800 -0.993 0.000 2.143 123 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.248 123 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.248 123 G C 0.434 174.978 174.900 -0.594 0.000 0.991 123 G CA 0.172 44.401 45.100 -1.452 0.000 0.689 123 G HN 0.746 nan 8.290 nan 0.000 0.522 124 G N -1.551 107.064 108.800 -0.309 0.000 2.651 124 G HA2 0.624 4.575 3.960 -0.015 0.000 0.260 124 G HA3 0.624 4.575 3.960 -0.015 0.000 0.260 124 G C -0.192 174.673 174.900 -0.059 0.000 1.216 124 G CA 0.271 45.308 45.100 -0.104 0.000 0.913 124 G HN 1.079 nan 8.290 nan 0.000 0.535 125 V N 0.481 120.427 119.914 0.053 0.000 2.876 125 V HA 0.631 4.742 4.120 -0.015 0.000 0.312 125 V C -0.014 176.179 176.094 0.164 0.000 1.085 125 V CA -0.542 61.775 62.300 0.029 0.000 0.945 125 V CB 1.623 33.360 31.823 -0.143 0.000 1.017 125 V HN 0.851 nan 8.190 nan 0.000 0.428 126 I N -0.910 119.735 120.570 0.125 0.000 2.969 126 I HA 0.714 4.876 4.170 -0.015 0.000 0.307 126 I C -1.031 175.234 176.117 0.247 0.000 1.149 126 I CA -0.814 60.627 61.300 0.236 0.000 1.008 126 I CB 2.243 40.322 38.000 0.132 0.000 1.232 126 I HN 0.458 nan 8.210 nan 0.000 0.435 127 D N 2.139 122.730 120.400 0.319 0.000 2.350 127 D HA 0.256 4.887 4.640 -0.015 0.000 0.249 127 D C -1.690 174.804 176.300 0.323 0.000 1.119 127 D CA 0.605 54.780 54.000 0.292 0.000 0.886 127 D CB 0.790 41.690 40.800 0.166 0.000 1.195 127 D HN 0.533 nan 8.370 nan 0.000 0.437 128 Y N 4.042 124.436 120.300 0.158 0.000 2.322 128 Y HA 0.422 4.962 4.550 -0.016 0.000 0.324 128 Y C -1.142 174.873 175.900 0.192 0.000 1.027 128 Y CA -0.868 57.312 58.100 0.132 0.000 1.179 128 Y CB 0.558 39.059 38.460 0.068 0.000 1.136 128 Y HN 0.303 nan 8.280 nan 0.000 0.449 129 I N 6.528 127.040 120.570 -0.097 0.000 2.433 129 I HA 0.257 4.419 4.170 -0.015 0.000 0.292 129 I C -1.307 174.745 176.117 -0.108 0.000 1.001 129 I CA -1.046 60.266 61.300 0.020 0.000 1.119 129 I CB 1.535 39.611 38.000 0.127 0.000 1.289 129 I HN 0.497 nan 8.210 nan 0.000 0.438 130 Y N 7.505 127.699 120.300 -0.175 0.000 2.417 130 Y HA 0.354 4.896 4.550 -0.015 0.000 0.336 130 Y C -2.162 173.748 175.900 0.017 0.000 0.961 130 Y CA -2.362 55.667 58.100 -0.118 0.000 1.215 130 Y CB 1.044 39.359 38.460 -0.242 0.000 1.120 130 Y HN 0.318 nan 8.280 nan 0.000 0.499 131 P HA 0.310 nan 4.420 nan 0.000 0.280 131 P C -2.848 174.537 177.300 0.142 0.000 1.272 131 P CA -2.337 60.807 63.100 0.073 0.000 0.819 131 P CB 1.388 33.045 31.700 -0.072 0.000 1.122 132 P HA 0.130 nan 4.420 nan 0.000 0.275 132 P C -0.080 177.240 177.300 0.033 0.000 1.228 132 P CA 0.206 63.358 63.100 0.087 0.000 0.786 132 P CB 0.140 31.881 31.700 0.068 0.000 0.927 133 S N 1.898 117.621 115.700 0.038 0.000 2.563 133 S HA 0.026 4.487 4.470 -0.015 0.000 0.284 133 S C 0.116 174.703 174.600 -0.022 0.000 1.331 133 S CA 0.369 58.557 58.200 -0.019 0.000 1.047 133 S CB -0.566 62.635 63.200 0.001 0.000 0.859 133 S HN 0.574 nan 8.310 nan 0.000 0.514 134 D N -0.236 120.137 120.400 -0.044 0.000 2.723 134 D HA -0.158 4.473 4.640 -0.015 0.000 0.236 134 D C -0.883 175.405 176.300 -0.021 0.000 1.138 134 D CA 0.609 54.590 54.000 -0.031 0.000 0.676 134 D CB -1.365 39.425 40.800 -0.017 0.000 1.069 134 D HN 0.276 nan 8.370 nan 0.000 0.430 135 L N -0.332 120.873 121.223 -0.031 0.000 2.439 135 L HA 0.372 4.704 4.340 -0.015 0.000 0.270 135 L C -0.100 176.741 176.870 -0.048 0.000 0.972 135 L CA -0.913 53.913 54.840 -0.024 0.000 0.836 135 L CB 1.615 43.668 42.059 -0.009 0.000 1.255 135 L HN 0.039 nan 8.230 nan 0.000 0.404 136 K N 3.561 123.934 120.400 -0.044 0.000 2.485 136 K HA 0.201 4.512 4.320 -0.015 0.000 0.277 136 K C -0.833 175.718 176.600 -0.081 0.000 0.990 136 K CA 0.171 56.423 56.287 -0.057 0.000 0.994 136 K CB 0.486 32.958 32.500 -0.046 0.000 0.906 136 K HN 0.602 nan 8.250 nan 0.000 0.488 137 Q N 2.281 122.029 119.800 -0.087 0.000 2.423 137 Q HA 0.147 4.478 4.340 -0.015 0.000 0.278 137 Q C -0.197 175.752 176.000 -0.086 0.000 1.097 137 Q CA -0.584 55.154 55.803 -0.107 0.000 0.809 137 Q CB 1.939 30.605 28.738 -0.119 0.000 1.391 137 Q HN 0.795 nan 8.270 nan 0.000 0.428 138 K N -0.158 120.189 120.400 -0.089 0.000 2.360 138 K HA 0.310 4.621 4.320 -0.015 0.000 0.196 138 K C 0.370 176.938 176.600 -0.053 0.000 1.049 138 K CA -0.004 56.244 56.287 -0.065 0.000 1.049 138 K CB 0.469 32.932 32.500 -0.061 0.000 0.881 138 K HN 0.403 nan 8.250 nan 0.000 0.542 139 I N 4.308 124.840 120.570 -0.063 0.000 2.517 139 I HA 0.106 4.267 4.170 -0.015 0.000 0.285 139 I C -2.183 173.934 176.117 0.001 0.000 1.106 139 I CA -2.242 59.044 61.300 -0.024 0.000 1.402 139 I CB 0.465 38.440 38.000 -0.041 0.000 1.399 139 I HN -0.044 nan 8.210 nan 0.000 0.535 140 P HA 0.069 nan 4.420 nan 0.000 0.264 140 P C 0.799 178.094 177.300 -0.008 0.000 1.193 140 P CA 0.454 63.550 63.100 -0.006 0.000 0.763 140 P CB 0.697 32.394 31.700 -0.005 0.000 0.810 141 G N 2.303 111.079 108.800 -0.039 0.000 2.184 141 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.264 141 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.264 141 G C 0.030 174.890 174.900 -0.067 0.000 0.975 141 G CA -0.190 44.869 45.100 -0.068 0.000 0.642 141 G HN 0.579 nan 8.290 nan 0.000 0.536 142 L N 2.237 123.447 121.223 -0.022 0.000 2.395 142 L HA 0.531 4.862 4.340 -0.015 0.000 0.268 142 L C -0.784 176.027 176.870 -0.097 0.000 1.223 142 L CA -0.703 54.122 54.840 -0.024 0.000 1.093 142 L CB -0.064 41.991 42.059 -0.007 0.000 1.349 142 L HN 0.101 nan 8.230 nan 0.000 0.427 143 D N 5.439 125.758 120.400 -0.134 0.000 2.375 143 D HA 0.405 5.036 4.640 -0.015 0.000 0.247 143 D C -2.364 173.768 176.300 -0.281 0.000 1.061 143 D CA -1.522 52.370 54.000 -0.180 0.000 0.834 143 D CB 1.786 42.484 40.800 -0.171 0.000 1.247 143 D HN 0.266 nan 8.370 nan 0.000 0.489 144 P HA 0.201 nan 4.420 nan 0.000 0.218 144 P C -0.820 175.783 177.300 -1.162 0.000 1.793 144 P CA -0.097 62.576 63.100 -0.711 0.000 0.941 144 P CB 0.249 31.736 31.700 -0.355 0.000 1.919 145 E N -0.364 119.304 120.200 -0.887 0.000 2.408 145 E HA 0.571 4.912 4.350 -0.015 0.000 0.275 145 E C 0.473 176.825 176.600 -0.414 0.000 0.935 145 E CA -0.840 55.193 56.400 -0.612 0.000 0.775 145 E CB 1.550 31.046 29.700 -0.341 0.000 1.277 145 E HN 0.177 nan 8.360 nan 0.000 0.455 146 G N 1.114 109.621 108.800 -0.488 0.000 2.566 146 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.280 146 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.280 146 G C -0.315 174.303 174.900 -0.470 0.000 1.225 146 G CA -0.109 44.627 45.100 -0.608 0.000 0.966 146 G HN 0.601 nan 8.290 nan 0.000 0.560 147 H N 0.851 119.951 119.070 0.049 0.000 2.548 147 H HA 0.469 5.016 4.556 -0.015 0.000 0.366 147 H C 1.442 176.535 175.328 -0.393 0.000 1.433 147 H CA 0.343 56.429 56.048 0.064 0.000 1.443 147 H CB -0.100 29.821 29.762 0.264 0.000 1.594 147 H HN 0.918 nan 8.280 nan 0.000 0.608 148 G N -0.020 108.522 108.800 -0.431 0.000 2.684 148 G HA2 0.254 4.205 3.960 -0.015 0.000 0.255 148 G HA3 0.254 4.205 3.960 -0.015 0.000 0.255 148 G C -0.124 174.502 174.900 -0.458 0.000 1.219 148 G CA -0.409 44.085 45.100 -1.011 0.000 0.901 148 G HN 0.364 nan 8.290 nan 0.000 0.548 149 I N 0.930 121.230 120.570 -0.451 0.000 2.339 149 I HA 0.371 4.532 4.170 -0.015 0.000 0.290 149 I C 0.875 176.871 176.117 -0.203 0.000 0.994 149 I CA -0.640 60.503 61.300 -0.261 0.000 1.191 149 I CB 0.530 38.410 38.000 -0.199 0.000 1.343 149 I HN 0.482 nan 8.210 nan 0.000 0.458 150 G N 5.629 114.294 108.800 -0.226 0.000 2.400 150 G HA2 0.660 4.611 3.960 -0.015 0.000 0.301 150 G HA3 0.660 4.611 3.960 -0.015 0.000 0.301 150 G C -1.241 173.292 174.900 -0.611 0.000 1.154 150 G CA -0.175 44.846 45.100 -0.132 0.000 0.852 150 G HN 0.340 nan 8.290 nan 0.000 0.511 151 F N 0.123 119.976 119.950 -0.163 0.000 2.588 151 F HA 0.557 5.072 4.527 -0.020 0.000 0.314 151 F C -0.027 175.613 175.800 -0.268 0.000 1.069 151 F CA -0.709 57.063 58.000 -0.381 0.000 0.931 151 F CB 2.073 40.554 39.000 -0.865 0.000 1.260 151 F HN 0.436 nan 8.300 nan 0.000 0.465 152 F N -0.352 119.773 119.950 0.292 0.000 2.628 152 F HA -0.244 4.273 4.527 -0.016 0.000 0.319 152 F C 1.599 177.501 175.800 0.170 0.000 0.645 152 F CA 0.431 58.569 58.000 0.230 0.000 1.499 152 F CB -2.045 37.200 39.000 0.408 0.000 1.900 152 F HN 0.656 nan 8.300 nan 0.000 0.308 153 Q N 0.586 120.527 119.800 0.235 0.000 2.181 153 Q HA -0.209 4.123 4.340 -0.015 0.000 0.205 153 Q C 1.337 177.399 176.000 0.102 0.000 0.980 153 Q CA 2.063 57.956 55.803 0.150 0.000 0.862 153 Q CB -0.050 28.723 28.738 0.057 0.000 0.905 153 Q HN 0.450 nan 8.270 nan 0.000 0.429 154 D N 0.030 120.473 120.400 0.072 0.000 2.355 154 D HA -0.058 4.573 4.640 -0.015 0.000 0.218 154 D C 0.455 176.725 176.300 -0.050 0.000 1.004 154 D CA 0.524 54.533 54.000 0.014 0.000 0.880 154 D CB 0.169 40.975 40.800 0.011 0.000 0.911 154 D HN 0.303 nan 8.370 nan 0.000 0.528 155 D N -0.971 119.358 120.400 -0.119 0.000 2.366 155 D HA 0.045 4.676 4.640 -0.015 0.000 0.205 155 D C 0.478 176.434 176.300 -0.574 0.000 1.022 155 D CA 0.176 53.922 54.000 -0.424 0.000 0.868 155 D CB 0.393 40.777 40.800 -0.693 0.000 0.953 155 D HN 0.260 nan 8.370 nan 0.000 0.514 156 F N 1.002 120.974 119.950 0.036 0.000 2.810 156 F HA 0.179 4.707 4.527 0.002 0.000 0.353 156 F C 0.336 176.123 175.800 -0.021 0.000 1.227 156 F CA -0.798 57.208 58.000 0.010 0.000 1.210 156 F CB 0.756 39.780 39.000 0.040 0.000 1.039 156 F HN -0.520 nan 8.300 nan 0.000 0.509 157 K N 1.331 121.781 120.400 0.083 0.000 2.447 157 K HA 0.004 4.315 4.320 -0.015 0.000 0.281 157 K C 0.379 176.976 176.600 -0.006 0.000 1.031 157 K CA 0.270 56.572 56.287 0.026 0.000 1.019 157 K CB 0.106 32.608 32.500 0.003 0.000 0.918 157 K HN 0.289 nan 8.250 nan 0.000 0.476 158 N N 0.628 119.288 118.700 -0.067 0.000 2.714 158 N HA -0.246 4.486 4.740 -0.015 0.000 0.250 158 N C 0.575 176.021 175.510 -0.108 0.000 1.117 158 N CA 1.106 54.082 53.050 -0.124 0.000 0.719 158 N CB -1.322 37.119 38.487 -0.076 0.000 1.081 158 N HN 0.756 nan 8.380 nan 0.000 0.557 159 A N -0.604 122.181 122.820 -0.058 0.000 1.968 159 A HA 0.105 4.416 4.320 -0.015 0.000 0.217 159 A C 0.913 178.455 177.584 -0.070 0.000 1.169 159 A CA 0.579 52.617 52.037 0.001 0.000 0.638 159 A CB 0.104 19.180 19.000 0.128 0.000 0.812 159 A HN 0.322 nan 8.150 nan 0.000 0.446 160 L N 1.928 123.044 121.223 -0.179 0.000 2.342 160 L HA 0.177 4.508 4.340 -0.015 0.000 0.285 160 L C -0.279 176.446 176.870 -0.241 0.000 1.095 160 L CA -0.530 54.204 54.840 -0.176 0.000 0.843 160 L CB 0.468 42.361 42.059 -0.277 0.000 1.201 160 L HN 0.105 nan 8.230 nan 0.000 0.445 161 K N 2.468 122.786 120.400 -0.137 0.000 2.098 161 K HA 0.355 4.666 4.320 -0.015 0.000 0.257 161 K C -0.524 175.976 176.600 -0.166 0.000 0.999 161 K CA -0.645 55.542 56.287 -0.167 0.000 0.924 161 K CB 0.892 33.347 32.500 -0.074 0.000 1.028 161 K HN 0.105 nan 8.250 nan 0.000 0.466 162 Y N 0.762 121.052 120.300 -0.016 0.000 2.326 162 Y HA 0.010 4.552 4.550 -0.013 0.000 0.333 162 Y C 0.609 176.339 175.900 -0.283 0.000 1.240 162 Y CA 0.223 58.265 58.100 -0.097 0.000 1.365 162 Y CB 0.425 38.873 38.460 -0.020 0.000 1.289 162 Y HN 0.669 nan 8.280 nan 0.000 0.548 163 D N -0.539 119.615 120.400 -0.411 0.000 2.870 163 D HA -0.134 4.497 4.640 -0.015 0.000 0.228 163 D C -1.018 174.836 176.300 -0.745 0.000 1.147 163 D CA 1.083 54.661 54.000 -0.702 0.000 0.757 163 D CB -1.457 39.279 40.800 -0.107 0.000 1.091 163 D HN 0.321 nan 8.370 nan 0.000 0.429 164 V N -4.855 114.529 119.914 -0.882 0.000 3.049 164 V HA 0.699 4.810 4.120 -0.015 0.000 0.309 164 V C -0.591 175.297 176.094 -0.343 0.000 1.148 164 V CA -1.381 60.696 62.300 -0.371 0.000 0.990 164 V CB 1.769 33.524 31.823 -0.113 0.000 1.039 164 V HN 0.048 nan 8.190 nan 0.000 0.430 165 W N 2.728 124.115 121.300 0.146 0.000 2.507 165 W HA 0.435 5.086 4.660 -0.016 0.000 0.334 165 W C 0.650 177.208 176.519 0.065 0.000 1.165 165 W CA -0.041 57.399 57.345 0.159 0.000 1.460 165 W CB 0.269 29.829 29.460 0.167 0.000 1.404 165 W HN 0.559 nan 8.180 nan 0.000 0.435 166 N N 3.999 122.822 118.700 0.206 0.000 2.497 166 N HA 0.226 4.957 4.740 -0.015 0.000 0.271 166 N C -0.120 175.487 175.510 0.161 0.000 1.142 166 N CA -0.221 52.917 53.050 0.146 0.000 0.965 166 N CB 0.893 39.456 38.487 0.125 0.000 1.077 166 N HN 0.269 nan 8.380 nan 0.000 0.462 167 R N 2.140 122.694 120.500 0.090 0.000 2.229 167 R HA 0.472 4.803 4.340 -0.015 0.000 0.328 167 R C -0.267 175.991 176.300 -0.070 0.000 1.009 167 R CA -0.520 55.594 56.100 0.022 0.000 0.864 167 R CB 1.082 31.393 30.300 0.020 0.000 1.085 167 R HN 0.402 nan 8.270 nan 0.000 0.453 168 I N 2.356 122.793 120.570 -0.221 0.000 2.530 168 I HA 0.391 4.552 4.170 -0.015 0.000 0.297 168 I C 0.097 175.904 176.117 -0.516 0.000 1.011 168 I CA -0.690 60.377 61.300 -0.388 0.000 1.107 168 I CB 1.902 39.563 38.000 -0.566 0.000 1.285 168 I HN 0.617 nan 8.210 nan 0.000 0.436 169 E N 4.955 124.963 120.200 -0.320 0.000 2.367 169 E HA 0.629 4.970 4.350 -0.015 0.000 0.273 169 E C -1.270 175.287 176.600 -0.073 0.000 0.903 169 E CA -0.780 55.499 56.400 -0.202 0.000 0.764 169 E CB 3.675 33.384 29.700 0.015 0.000 1.252 169 E HN 0.478 nan 8.360 nan 0.000 0.446 170 I N 0.831 121.408 120.570 0.012 0.000 2.512 170 I HA 0.507 4.668 4.170 -0.015 0.000 0.287 170 I C -0.791 175.277 176.117 -0.082 0.000 1.069 170 I CA -0.332 61.015 61.300 0.080 0.000 1.056 170 I CB 1.383 39.554 38.000 0.285 0.000 1.229 170 I HN 0.619 nan 8.210 nan 0.000 0.429 171 G N 4.251 112.736 108.800 -0.525 0.000 2.400 171 G HA2 0.670 4.621 3.960 -0.015 0.000 0.333 171 G HA3 0.670 4.621 3.960 -0.015 0.000 0.333 171 G C -1.088 173.760 174.900 -0.088 0.000 1.143 171 G CA -0.327 44.354 45.100 -0.698 0.000 0.914 171 G HN 0.494 nan 8.290 nan 0.000 0.480 172 T N 0.970 115.568 114.554 0.073 0.000 2.879 172 T HA 0.479 4.820 4.350 -0.015 0.000 0.290 172 T C -0.537 173.994 174.700 -0.282 0.000 0.993 172 T CA -0.635 61.406 62.100 -0.099 0.000 0.975 172 T CB 1.753 70.438 68.868 -0.305 0.000 0.981 172 T HN 0.553 nan 8.240 nan 0.000 0.439 173 K N 3.994 124.201 120.400 -0.322 0.000 2.463 173 K HA 0.464 4.776 4.320 -0.015 0.000 0.255 173 K C -0.087 176.456 176.600 -0.094 0.000 0.942 173 K CA -0.901 55.110 56.287 -0.460 0.000 0.814 173 K CB 0.828 32.838 32.500 -0.817 0.000 1.122 173 K HN 0.379 nan 8.250 nan 0.000 0.425 174 M N 3.514 123.058 119.600 -0.093 0.000 2.252 174 M HA -0.035 4.436 4.480 -0.015 0.000 0.329 174 M C 0.588 176.946 176.300 0.096 0.000 1.101 174 M CA 0.325 55.674 55.300 0.082 0.000 1.117 174 M CB -0.255 32.388 32.600 0.071 0.000 1.563 174 M HN 0.706 nan 8.290 nan 0.000 0.445 175 N N 1.480 120.246 118.700 0.110 0.000 2.371 175 N HA 0.105 4.836 4.740 -0.015 0.000 0.243 175 N C -0.173 175.197 175.510 -0.233 0.000 1.287 175 N CA -0.120 52.862 53.050 -0.114 0.000 0.911 175 N CB 0.201 38.535 38.487 -0.256 0.000 1.142 175 N HN 0.670 nan 8.380 nan 0.000 0.451 176 T N -2.646 111.752 114.554 -0.259 0.000 2.862 176 T HA 0.605 4.946 4.350 -0.015 0.000 0.276 176 T C -0.357 174.032 174.700 -0.519 0.000 0.974 176 T CA -0.622 61.361 62.100 -0.195 0.000 0.966 176 T CB 0.321 69.160 68.868 -0.049 0.000 1.072 176 T HN 0.424 nan 8.240 nan 0.000 0.538 177 F N 0.185 120.146 119.950 0.018 0.000 2.563 177 F HA 0.625 5.144 4.527 -0.013 0.000 0.316 177 F C -0.005 175.802 175.800 0.011 0.000 1.076 177 F CA -1.142 56.867 58.000 0.015 0.000 0.921 177 F CB 2.402 41.413 39.000 0.018 0.000 1.209 177 F HN 0.771 nan 8.300 nan 0.000 0.462 178 K N 0.764 121.260 120.400 0.159 0.000 2.507 178 K HA 0.477 4.788 4.320 -0.015 0.000 0.252 178 K C -0.788 175.867 176.600 0.092 0.000 0.943 178 K CA -0.690 55.656 56.287 0.098 0.000 0.808 178 K CB 0.922 33.450 32.500 0.047 0.000 1.142 178 K HN 0.711 nan 8.250 nan 0.000 0.426 179 N N 2.959 121.706 118.700 0.078 0.000 2.708 179 N HA -0.288 4.443 4.740 -0.015 0.000 0.251 179 N C 0.649 176.207 175.510 0.080 0.000 1.017 179 N CA 0.703 53.790 53.050 0.063 0.000 0.742 179 N CB -1.052 37.461 38.487 0.043 0.000 0.943 179 N HN 1.121 nan 8.380 nan 0.000 0.539 180 G N -1.288 107.587 108.800 0.124 0.000 2.205 180 G HA2 -0.318 3.633 3.960 -0.015 0.000 0.261 180 G HA3 -0.318 3.633 3.960 -0.015 0.000 0.261 180 G C 0.162 175.200 174.900 0.229 0.000 0.980 180 G CA 0.357 45.538 45.100 0.135 0.000 0.632 180 G HN 0.465 nan 8.290 nan 0.000 0.533 181 I N 1.990 122.677 120.570 0.195 0.000 2.342 181 I HA 0.285 4.446 4.170 -0.015 0.000 0.291 181 I C -2.084 174.109 176.117 0.126 0.000 1.010 181 I CA -2.208 59.181 61.300 0.149 0.000 1.308 181 I CB 0.946 38.984 38.000 0.064 0.000 1.400 181 I HN -0.139 nan 8.210 nan 0.000 0.488 182 P HA 0.062 nan 4.420 nan 0.000 0.268 182 P C -0.042 177.127 177.300 -0.218 0.000 1.204 182 P CA -0.136 62.796 63.100 -0.280 0.000 0.768 182 P CB 0.551 32.152 31.700 -0.165 0.000 0.842 183 Q N 1.931 121.555 119.800 -0.293 0.000 2.220 183 Q HA 0.212 4.543 4.340 -0.015 0.000 0.205 183 Q C 0.604 176.518 176.000 -0.144 0.000 0.865 183 Q CA -0.325 55.377 55.803 -0.168 0.000 0.960 183 Q CB -0.215 28.438 28.738 -0.143 0.000 1.097 183 Q HN 0.468 nan 8.270 nan 0.000 0.493 184 L N 2.337 123.460 121.223 -0.166 0.000 3.678 184 L HA -0.252 4.079 4.340 -0.015 0.000 0.425 184 L C -0.294 176.504 176.870 -0.120 0.000 1.240 184 L CA 1.015 55.769 54.840 -0.144 0.000 0.876 184 L CB -1.222 40.770 42.059 -0.112 0.000 1.766 184 L HN 0.282 nan 8.230 nan 0.000 0.917 185 D N -2.053 118.275 120.400 -0.121 0.000 2.582 185 D HA 0.232 4.863 4.640 -0.015 0.000 0.246 185 D C 0.862 177.134 176.300 -0.047 0.000 1.334 185 D CA 0.518 54.474 54.000 -0.074 0.000 0.805 185 D CB 0.139 40.903 40.800 -0.061 0.000 1.087 185 D HN 0.223 nan 8.370 nan 0.000 0.499 186 G N -0.067 108.696 108.800 -0.062 0.000 2.606 186 G HA2 0.482 4.433 3.960 -0.015 0.000 0.252 186 G HA3 0.482 4.433 3.960 -0.015 0.000 0.252 186 G C -0.290 174.655 174.900 0.075 0.000 1.206 186 G CA -0.320 44.820 45.100 0.067 0.000 0.861 186 G HN 0.125 nan 8.290 nan 0.000 0.561 187 E N -1.200 119.159 120.200 0.265 0.000 2.429 187 E HA 0.564 4.906 4.350 -0.015 0.000 0.276 187 E C -1.172 175.715 176.600 0.478 0.000 0.953 187 E CA -0.780 55.790 56.400 0.283 0.000 0.787 187 E CB 2.362 32.241 29.700 0.297 0.000 1.307 187 E HN 0.440 nan 8.360 nan 0.000 0.458 188 S N 0.652 116.606 115.700 0.424 0.000 2.546 188 S HA 0.687 5.149 4.470 -0.015 0.000 0.274 188 S C -1.939 172.960 174.600 0.499 0.000 1.121 188 S CA -0.589 57.879 58.200 0.448 0.000 0.887 188 S CB 0.840 64.294 63.200 0.424 0.000 1.094 188 S HN 0.524 nan 8.310 nan 0.000 0.474 189 Y N 0.364 120.892 120.300 0.380 0.000 2.588 189 Y HA 0.852 5.393 4.550 -0.014 0.000 0.343 189 Y C -1.696 174.361 175.900 0.261 0.000 1.065 189 Y CA -1.252 57.015 58.100 0.278 0.000 1.038 189 Y CB 0.681 39.196 38.460 0.090 0.000 1.297 189 Y HN 0.382 nan 8.280 nan 0.000 0.467 190 V N 4.062 124.262 119.914 0.477 0.000 2.656 190 V HA 0.551 4.662 4.120 -0.015 0.000 0.307 190 V C -0.560 175.642 176.094 0.181 0.000 1.051 190 V CA -0.838 61.637 62.300 0.292 0.000 0.893 190 V CB 1.832 33.835 31.823 0.301 0.000 0.999 190 V HN 0.757 nan 8.190 nan 0.000 0.426 191 I N 4.347 124.958 120.570 0.068 0.000 2.465 191 I HA 0.623 4.784 4.170 -0.015 0.000 0.291 191 I C -0.998 175.032 176.117 -0.145 0.000 1.014 191 I CA -0.912 60.392 61.300 0.007 0.000 1.093 191 I CB 2.194 40.208 38.000 0.024 0.000 1.267 191 I HN 0.249 nan 8.210 nan 0.000 0.431 192 V N 5.533 125.369 119.914 -0.129 0.000 2.482 192 V HA 0.331 4.442 4.120 -0.015 0.000 0.295 192 V C -0.054 176.051 176.094 0.019 0.000 1.026 192 V CA -0.803 61.413 62.300 -0.139 0.000 0.856 192 V CB 1.410 33.052 31.823 -0.301 0.000 1.001 192 V HN 0.868 nan 8.190 nan 0.000 0.424 193 N N 4.103 122.809 118.700 0.010 0.000 2.714 193 N HA -0.228 4.503 4.740 -0.015 0.000 0.252 193 N C 1.238 176.769 175.510 0.036 0.000 1.014 193 N CA 1.578 54.648 53.050 0.033 0.000 0.735 193 N CB -0.934 37.579 38.487 0.043 0.000 0.924 193 N HN 1.570 nan 8.380 nan 0.000 0.540 194 G N -1.023 107.790 108.800 0.022 0.000 2.225 194 G HA2 -0.376 3.576 3.960 -0.015 0.000 0.254 194 G HA3 -0.376 3.576 3.960 -0.015 0.000 0.254 194 G C 0.041 174.953 174.900 0.021 0.000 0.988 194 G CA 0.771 45.877 45.100 0.010 0.000 0.625 194 G HN 0.670 nan 8.290 nan 0.000 0.527 195 K N 0.931 121.378 120.400 0.079 0.000 2.248 195 K HA 0.537 4.848 4.320 -0.015 0.000 0.281 195 K C -0.069 176.629 176.600 0.163 0.000 1.054 195 K CA -0.590 55.758 56.287 0.101 0.000 0.903 195 K CB 0.500 33.089 32.500 0.147 0.000 1.077 195 K HN 0.202 nan 8.250 nan 0.000 0.474 196 K N 3.628 124.045 120.400 0.027 0.000 2.221 196 K HA 0.211 4.522 4.320 -0.015 0.000 0.258 196 K C -1.042 175.497 176.600 -0.100 0.000 0.944 196 K CA -0.637 55.642 56.287 -0.013 0.000 0.823 196 K CB 1.191 33.595 32.500 -0.159 0.000 1.113 196 K HN 0.528 nan 8.250 nan 0.000 0.431 197 E N 2.497 122.607 120.200 -0.150 0.000 2.266 197 E HA 0.347 4.688 4.350 -0.015 0.000 0.268 197 E C -1.156 175.230 176.600 -0.357 0.000 0.879 197 E CA -0.848 55.265 56.400 -0.479 0.000 0.762 197 E CB 2.338 31.349 29.700 -1.147 0.000 1.199 197 E HN 0.310 nan 8.360 nan 0.000 0.422 198 V N 2.504 122.351 119.914 -0.111 0.000 2.680 198 V HA 0.412 4.523 4.120 -0.015 0.000 0.309 198 V C -0.625 175.680 176.094 0.351 0.000 1.052 198 V CA -0.969 61.451 62.300 0.200 0.000 0.908 198 V CB 1.972 33.877 31.823 0.137 0.000 1.001 198 V HN 0.469 nan 8.190 nan 0.000 0.431 199 L N 5.024 126.496 121.223 0.415 0.000 2.325 199 L HA 0.625 4.956 4.340 -0.015 0.000 0.281 199 L C -0.279 176.639 176.870 0.081 0.000 1.004 199 L CA 0.115 55.061 54.840 0.178 0.000 0.823 199 L CB 1.079 43.069 42.059 -0.115 0.000 1.236 199 L HN 0.608 nan 8.230 nan 0.000 0.415 200 K N 3.873 124.291 120.400 0.031 0.000 2.258 200 K HA 0.689 5.001 4.320 -0.015 0.000 0.236 200 K C -0.294 176.266 176.600 -0.068 0.000 1.008 200 K CA -0.933 55.362 56.287 0.013 0.000 0.869 200 K CB 1.556 34.079 32.500 0.039 0.000 1.171 200 K HN 0.481 nan 8.250 nan 0.000 0.447 201 R N -0.216 120.237 120.500 -0.078 0.000 3.739 201 R HA -0.117 4.215 4.340 -0.015 0.000 0.338 201 R C -0.833 175.352 176.300 -0.192 0.000 1.151 201 R CA 0.263 56.295 56.100 -0.113 0.000 0.873 201 R CB -2.266 27.984 30.300 -0.083 0.000 1.455 201 R HN 0.509 nan 8.270 nan 0.000 0.502 202 I N 0.433 120.842 120.570 -0.268 0.000 2.385 202 I HA 0.165 4.326 4.170 -0.015 0.000 0.294 202 I C 0.499 176.357 176.117 -0.432 0.000 0.988 202 I CA -0.362 60.656 61.300 -0.469 0.000 1.265 202 I CB 1.435 38.936 38.000 -0.831 0.000 1.388 202 I HN 0.134 nan 8.210 nan 0.000 0.480 203 N N 4.610 123.077 118.700 -0.388 0.000 2.420 203 N HA 0.136 4.867 4.740 -0.015 0.000 0.249 203 N C -0.033 175.320 175.510 -0.262 0.000 1.033 203 N CA -0.292 52.599 53.050 -0.264 0.000 0.944 203 N CB 0.882 39.269 38.487 -0.166 0.000 1.113 203 N HN 0.608 nan 8.380 nan 0.000 0.502 204 W N 1.628 122.892 121.300 -0.060 0.000 2.737 204 W HA 0.035 4.686 4.660 -0.016 0.000 0.262 204 W C 0.912 177.447 176.519 0.027 0.000 1.282 204 W CA -0.174 57.159 57.345 -0.019 0.000 1.386 204 W CB 0.456 29.905 29.460 -0.018 0.000 1.099 204 W HN 0.391 nan 8.180 nan 0.000 0.621 205 S N -0.840 115.030 115.700 0.284 0.000 2.615 205 S HA 0.325 4.786 4.470 -0.015 0.000 0.269 205 S C 0.254 175.039 174.600 0.308 0.000 1.161 205 S CA -0.995 57.366 58.200 0.269 0.000 0.817 205 S CB 1.472 64.845 63.200 0.287 0.000 1.131 205 S HN 0.238 nan 8.310 nan 0.000 0.467 206 R N 0.261 120.905 120.500 0.241 0.000 2.300 206 R HA 0.359 4.690 4.340 -0.015 0.000 0.199 206 R C 0.242 176.713 176.300 0.285 0.000 0.920 206 R CA 0.488 56.734 56.100 0.242 0.000 1.046 206 R CB -0.183 30.186 30.300 0.114 0.000 0.984 206 R HN 0.833 nan 8.270 nan 0.000 0.493 207 S N -0.905 114.883 115.700 0.146 0.000 2.547 207 S HA 0.324 4.785 4.470 -0.015 0.000 0.270 207 S C -2.657 171.512 174.600 -0.719 0.000 1.150 207 S CA -1.318 56.689 58.200 -0.322 0.000 0.850 207 S CB 2.478 65.597 63.200 -0.134 0.000 1.118 207 S HN -0.152 nan 8.310 nan 0.000 0.461 208 P HA 0.012 nan 4.420 nan 0.000 0.237 208 P C 0.568 177.697 177.300 -0.285 0.000 1.178 208 P CA 0.893 63.480 63.100 -0.854 0.000 0.766 208 P CB -0.207 31.067 31.700 -0.710 0.000 0.876 209 D N -0.420 119.860 120.400 -0.201 0.000 2.355 209 D HA -0.044 4.588 4.640 -0.015 0.000 0.218 209 D C 0.475 176.774 176.300 -0.002 0.000 1.004 209 D CA 0.210 54.168 54.000 -0.070 0.000 0.880 209 D CB -0.194 40.580 40.800 -0.044 0.000 0.911 209 D HN 0.243 nan 8.370 nan 0.000 0.528 210 L N 1.386 122.612 121.223 0.005 0.000 2.283 210 L HA 0.411 4.742 4.340 -0.015 0.000 0.281 210 L C -0.139 176.794 176.870 0.105 0.000 1.033 210 L CA -0.418 54.469 54.840 0.078 0.000 0.848 210 L CB 1.170 43.279 42.059 0.084 0.000 1.226 210 L HN -0.132 nan 8.230 nan 0.000 0.429 211 L N 2.241 123.517 121.223 0.088 0.000 2.171 211 L HA 0.573 4.904 4.340 -0.015 0.000 0.253 211 L C -0.012 176.888 176.870 0.049 0.000 1.054 211 L CA -1.213 53.674 54.840 0.078 0.000 0.927 211 L CB 1.802 43.897 42.059 0.061 0.000 1.513 211 L HN 0.260 nan 8.230 nan 0.000 0.471 212 I N 0.710 121.288 120.570 0.013 0.000 2.668 212 I HA -0.088 4.073 4.170 -0.015 0.000 0.285 212 I C 0.880 177.031 176.117 0.056 0.000 1.168 212 I CA 0.575 61.880 61.300 0.008 0.000 1.424 212 I CB 0.921 38.913 38.000 -0.013 0.000 1.377 212 I HN 0.739 nan 8.210 nan 0.000 0.560 213 S N 5.945 121.694 115.700 0.082 0.000 2.554 213 S HA 0.249 4.710 4.470 -0.015 0.000 0.227 213 S C 0.393 175.044 174.600 0.084 0.000 1.050 213 S CA -0.580 57.671 58.200 0.085 0.000 0.927 213 S CB 0.463 63.721 63.200 0.096 0.000 0.859 213 S HN 0.787 nan 8.310 nan 0.000 0.494 214 R N -0.662 119.902 120.500 0.106 0.000 2.712 214 R HA 0.555 4.886 4.340 -0.015 0.000 0.272 214 R C -1.967 174.385 176.300 0.087 0.000 1.032 214 R CA -0.864 55.282 56.100 0.076 0.000 0.874 214 R CB 0.166 30.465 30.300 -0.001 0.000 1.256 214 R HN 0.061 nan 8.270 nan 0.000 0.468 215 F N 1.532 121.344 119.950 -0.229 0.000 2.410 215 F HA 0.410 4.928 4.527 -0.016 0.000 0.348 215 F C -0.743 174.896 175.800 -0.268 0.000 1.106 215 F CA -0.413 57.313 58.000 -0.458 0.000 1.163 215 F CB 1.399 39.795 39.000 -1.008 0.000 1.129 215 F HN 0.709 nan 8.300 nan 0.000 0.516 216 D N 6.675 126.614 120.400 -0.767 0.000 2.481 216 D HA 0.147 4.778 4.640 -0.015 0.000 0.246 216 D C -1.633 174.055 176.300 -1.019 0.000 1.109 216 D CA -0.334 53.231 54.000 -0.725 0.000 0.845 216 D CB 0.664 41.170 40.800 -0.489 0.000 1.160 216 D HN 0.593 nan 8.370 nan 0.000 0.534 217 W N 5.291 125.778 121.300 -1.355 0.000 2.391 217 W HA 0.501 5.152 4.660 -0.016 0.000 0.311 217 W C -1.067 174.962 176.519 -0.817 0.000 1.087 217 W CA -0.690 55.871 57.345 -1.307 0.000 1.209 217 W CB 1.272 29.576 29.460 -1.927 0.000 1.273 217 W HN 0.333 nan 8.180 nan 0.000 0.482 218 N N 4.340 122.287 118.700 -1.255 0.000 2.875 218 N HA 0.039 4.770 4.740 -0.015 0.000 0.253 218 N C -1.724 173.412 175.510 -0.624 0.000 1.296 218 N CA -0.039 52.610 53.050 -0.668 0.000 0.816 218 N CB 1.414 39.769 38.487 -0.220 0.000 1.504 218 N HN 0.255 nan 8.380 nan 0.000 0.582 219 T N 3.244 117.398 114.554 -0.666 0.000 2.795 219 T HA 0.803 5.144 4.350 -0.015 0.000 0.282 219 T C -0.854 174.043 174.700 0.328 0.000 0.980 219 T CA -0.158 61.737 62.100 -0.342 0.000 1.012 219 T CB -0.057 68.608 68.868 -0.338 0.000 0.936 219 T HN 0.342 nan 8.240 nan 0.000 0.457 220 F N 2.085 122.241 119.950 0.344 0.000 2.770 220 F HA 0.614 5.133 4.527 -0.013 0.000 0.313 220 F C -1.844 174.134 175.800 0.297 0.000 1.154 220 F CA -1.923 56.359 58.000 0.470 0.000 0.923 220 F CB 0.539 39.675 39.000 0.226 0.000 1.301 220 F HN 0.420 nan 8.300 nan 0.000 0.449 221 F N 1.795 121.996 119.950 0.418 0.000 2.399 221 F HA 0.569 5.088 4.527 -0.014 0.000 0.342 221 F C 1.170 177.023 175.800 0.089 0.000 1.106 221 F CA 1.281 59.362 58.000 0.136 0.000 1.196 221 F CB 1.091 40.224 39.000 0.222 0.000 1.163 221 F HN 1.076 nan 8.300 nan 0.000 0.547 222 G N 1.712 110.452 108.800 -0.100 0.000 2.632 222 G HA2 0.050 4.001 3.960 -0.015 0.000 0.224 222 G HA3 0.050 4.001 3.960 -0.015 0.000 0.224 222 G C 0.039 174.918 174.900 -0.034 0.000 1.341 222 G CA -0.759 44.317 45.100 -0.040 0.000 0.880 222 G HN 1.108 nan 8.290 nan 0.000 0.566 223 G N -0.588 108.234 108.800 0.037 0.000 2.621 223 G HA2 0.640 4.591 3.960 -0.015 0.000 0.271 223 G HA3 0.640 4.591 3.960 -0.015 0.000 0.271 223 G C -0.492 174.338 174.900 -0.117 0.000 1.236 223 G CA 0.268 45.366 45.100 -0.004 0.000 0.958 223 G HN 0.853 nan 8.290 nan 0.000 0.512 224 P HA 0.229 nan 4.420 nan 0.000 0.267 224 P C 0.009 177.320 177.300 0.018 0.000 1.289 224 P CA 0.030 63.116 63.100 -0.022 0.000 0.866 224 P CB 0.450 32.129 31.700 -0.034 0.000 1.309 225 L N 2.655 123.897 121.223 0.033 0.000 2.295 225 L HA 0.442 4.774 4.340 -0.015 0.000 0.285 225 L C -2.085 174.874 176.870 0.149 0.000 1.035 225 L CA -2.271 52.612 54.840 0.072 0.000 0.806 225 L CB 1.719 43.820 42.059 0.070 0.000 1.214 225 L HN -0.133 nan 8.230 nan 0.000 0.426 226 P HA 0.085 nan 4.420 nan 0.000 0.282 226 P C -0.473 176.767 177.300 -0.100 0.000 1.287 226 P CA -0.593 62.570 63.100 0.106 0.000 0.792 226 P CB 0.888 32.612 31.700 0.039 0.000 1.163 227 S N 0.702 116.101 115.700 -0.502 0.000 2.525 227 S HA 0.107 4.568 4.470 -0.015 0.000 0.285 227 S C -1.427 172.880 174.600 -0.488 0.000 1.283 227 S CA -1.041 56.479 58.200 -1.134 0.000 1.072 227 S CB -0.469 62.060 63.200 -1.118 0.000 0.867 227 S HN 0.262 nan 8.310 nan 0.000 0.492 228 P HA 0.093 nan 4.420 nan 0.000 0.236 228 P C -0.392 176.798 177.300 -0.183 0.000 1.177 228 P CA 0.607 63.589 63.100 -0.197 0.000 0.773 228 P CB -0.132 31.491 31.700 -0.128 0.000 0.878 229 K N -2.250 118.004 120.400 -0.243 0.000 2.548 229 K HA 0.372 4.683 4.320 -0.015 0.000 0.282 229 K C -0.970 175.529 176.600 -0.167 0.000 1.006 229 K CA -0.986 55.199 56.287 -0.170 0.000 0.892 229 K CB 0.403 32.813 32.500 -0.150 0.000 1.499 229 K HN -0.410 nan 8.250 nan 0.000 0.433 230 N N 2.428 121.072 118.700 -0.093 0.000 2.468 230 N HA 0.069 4.800 4.740 -0.015 0.000 0.265 230 N C -0.918 174.566 175.510 -0.043 0.000 1.199 230 N CA 0.142 53.164 53.050 -0.045 0.000 0.928 230 N CB 0.697 39.173 38.487 -0.018 0.000 1.059 230 N HN 0.629 nan 8.380 nan 0.000 0.467 231 Q N -0.918 118.891 119.800 0.014 0.000 2.575 231 Q HA 0.680 5.012 4.340 -0.015 0.000 0.290 231 Q C -1.344 174.815 176.000 0.265 0.000 0.963 231 Q CA -1.115 54.723 55.803 0.058 0.000 0.783 231 Q CB 1.341 29.984 28.738 -0.158 0.000 1.467 231 Q HN 0.225 nan 8.270 nan 0.000 0.402 232 V N -2.792 117.293 119.914 0.285 0.000 3.040 232 V HA 1.032 5.143 4.120 -0.015 0.000 0.312 232 V C -1.094 175.088 176.094 0.147 0.000 1.115 232 V CA -0.174 62.237 62.300 0.185 0.000 0.998 232 V CB 1.398 33.112 31.823 -0.181 0.000 1.042 232 V HN 1.168 nan 8.190 nan 0.000 0.433 233 A N 2.199 124.975 122.820 -0.072 0.000 2.479 233 A HA 0.958 5.269 4.320 -0.015 0.000 0.296 233 A C -1.782 175.396 177.584 -0.676 0.000 1.121 233 A CA -0.751 51.005 52.037 -0.467 0.000 0.743 233 A CB 1.788 20.427 19.000 -0.603 0.000 1.323 233 A HN 1.057 nan 8.150 nan 0.000 0.415 234 Y N -0.556 119.486 120.300 -0.431 0.000 2.376 234 Y HA 0.664 5.205 4.550 -0.015 0.000 0.340 234 Y C -0.812 174.987 175.900 -0.169 0.000 0.965 234 Y CA -0.403 57.586 58.100 -0.185 0.000 1.078 234 Y CB 1.806 40.157 38.460 -0.182 0.000 1.193 234 Y HN 0.529 nan 8.280 nan 0.000 0.452 235 F N 0.858 121.043 119.950 0.392 0.000 2.508 235 F HA 0.724 5.242 4.527 -0.015 0.000 0.325 235 F C 0.332 176.287 175.800 0.259 0.000 1.090 235 F CA -0.570 57.623 58.000 0.322 0.000 0.945 235 F CB 2.472 41.673 39.000 0.335 0.000 1.156 235 F HN 0.399 nan 8.300 nan 0.000 0.463 236 T N 1.025 115.701 114.554 0.203 0.000 2.792 236 T HA 0.320 4.661 4.350 -0.015 0.000 0.303 236 T C -0.891 173.724 174.700 -0.142 0.000 1.310 236 T CA -0.686 61.427 62.100 0.022 0.000 1.007 236 T CB 1.163 69.922 68.868 -0.181 0.000 1.335 236 T HN 0.633 nan 8.240 nan 0.000 0.504 237 N N 0.898 119.559 118.700 -0.065 0.000 2.727 237 N HA -0.146 4.585 4.740 -0.015 0.000 0.251 237 N C -1.117 174.402 175.510 0.015 0.000 1.040 237 N CA 0.443 53.465 53.050 -0.048 0.000 0.712 237 N CB -1.812 36.616 38.487 -0.098 0.000 0.912 237 N HN 0.489 nan 8.380 nan 0.000 0.545 238 F N 0.936 120.922 119.950 0.059 0.000 2.506 238 F HA 0.234 4.753 4.527 -0.014 0.000 0.371 238 F C 1.383 177.293 175.800 0.182 0.000 1.078 238 F CA 0.360 58.460 58.000 0.166 0.000 1.195 238 F CB 0.664 39.651 39.000 -0.022 0.000 1.099 238 F HN 0.115 nan 8.300 nan 0.000 0.548 239 Q N 3.536 123.668 119.800 0.553 0.000 2.394 239 Q HA 0.522 4.853 4.340 -0.015 0.000 0.273 239 Q C -0.859 175.428 176.000 0.478 0.000 1.089 239 Q CA -1.087 55.015 55.803 0.498 0.000 0.812 239 Q CB 3.276 32.153 28.738 0.232 0.000 1.353 239 Q HN 0.660 nan 8.270 nan 0.000 0.438 240 M N 2.179 121.961 119.600 0.304 0.000 2.205 240 M HA 0.462 4.934 4.480 -0.015 0.000 0.344 240 M C -1.625 174.556 176.300 -0.198 0.000 1.085 240 M CA -0.144 54.970 55.300 -0.310 0.000 1.001 240 M CB 0.759 33.072 32.600 -0.480 0.000 1.626 240 M HN 0.433 nan 8.290 nan 0.000 0.442 241 K N 3.508 123.747 120.400 -0.269 0.000 2.395 241 K HA 0.512 4.824 4.320 -0.015 0.000 0.247 241 K C -1.130 175.411 176.600 -0.098 0.000 0.973 241 K CA -1.071 55.150 56.287 -0.110 0.000 0.828 241 K CB 2.375 34.850 32.500 -0.042 0.000 1.272 241 K HN 0.598 nan 8.250 nan 0.000 0.439 242 K N 1.148 121.532 120.400 -0.026 0.000 2.436 242 K HA -0.036 4.275 4.320 -0.015 0.000 0.275 242 K C -0.526 176.129 176.600 0.091 0.000 0.999 242 K CA 0.103 56.406 56.287 0.026 0.000 0.980 242 K CB 0.181 32.701 32.500 0.034 0.000 0.919 242 K HN 0.432 nan 8.250 nan 0.000 0.484 243 Y N 2.598 122.912 120.300 0.022 0.000 2.569 243 Y HA -0.068 4.473 4.550 -0.015 0.000 0.332 243 Y C 0.553 176.553 175.900 0.167 0.000 1.120 243 Y CA 0.465 58.635 58.100 0.117 0.000 1.416 243 Y CB 0.279 38.780 38.460 0.069 0.000 1.210 243 Y HN 0.575 nan 8.280 nan 0.000 0.528 244 E N 0.000 120.147 120.200 -0.089 0.000 2.725 244 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 244 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 244 E CB 0.000 29.589 29.700 -0.185 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440