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 3lga_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 I N 2.284 122.724 120.570 -0.218 0.000 2.452 2 I HA 0.215 4.288 4.170 -0.160 0.000 0.287 2 I C 0.466 176.513 176.117 -0.117 0.000 1.079 2 I CA -0.028 61.141 61.300 -0.218 0.000 1.387 2 I CB 0.304 38.101 38.000 -0.339 0.000 1.404 2 I HN 0.244 nan 8.210 nan 0.000 0.522 3 R N 4.749 125.206 120.500 -0.072 0.000 2.758 3 R HA 0.351 4.595 4.340 -0.160 0.000 0.265 3 R C -0.271 176.006 176.300 -0.037 0.000 1.016 3 R CA -1.037 55.035 56.100 -0.047 0.000 1.040 3 R CB 0.909 31.191 30.300 -0.030 0.000 1.152 3 R HN 0.568 nan 8.270 nan 0.000 0.503 4 E N -0.083 120.099 120.200 -0.030 0.000 2.452 4 E HA 0.104 4.357 4.350 -0.160 0.000 0.261 4 E C 0.581 177.172 176.600 -0.014 0.000 0.987 4 E CA 1.253 57.640 56.400 -0.022 0.000 0.926 4 E CB 0.190 29.879 29.700 -0.017 0.000 0.934 4 E HN 0.731 nan 8.360 nan 0.000 0.452 5 G N 3.869 112.664 108.800 -0.010 0.000 2.241 5 G HA2 -0.246 3.618 3.960 -0.160 0.000 0.244 5 G HA3 -0.246 3.618 3.960 -0.160 0.000 0.244 5 G C -0.134 174.765 174.900 -0.001 0.000 0.998 5 G CA 0.151 45.249 45.100 -0.003 0.000 0.621 5 G HN 0.666 nan 8.290 nan 0.000 0.519 6 D N 1.535 121.934 120.400 -0.002 0.000 2.423 6 D HA 0.429 4.973 4.640 -0.160 0.000 0.238 6 D C 0.824 177.133 176.300 0.015 0.000 1.142 6 D CA 0.471 54.479 54.000 0.012 0.000 0.884 6 D CB 0.632 41.445 40.800 0.023 0.000 1.199 6 D HN 0.426 nan 8.370 nan 0.000 0.438 7 K N 0.370 120.781 120.400 0.020 0.000 2.110 7 K HA 0.640 4.864 4.320 -0.160 0.000 0.263 7 K C -0.729 175.889 176.600 0.030 0.000 0.975 7 K CA -0.828 55.460 56.287 0.001 0.000 0.895 7 K CB 1.897 34.373 32.500 -0.040 0.000 1.060 7 K HN 0.074 nan 8.250 nan 0.000 0.448 8 V N 1.965 121.881 119.914 0.003 0.000 2.932 8 V HA 0.198 4.221 4.120 -0.160 0.000 0.307 8 V C -1.142 174.942 176.094 -0.016 0.000 1.147 8 V CA -0.944 61.393 62.300 0.062 0.000 0.951 8 V CB 2.521 34.395 31.823 0.086 0.000 1.031 8 V HN 0.448 nan 8.190 nan 0.000 0.426 9 V N 5.768 125.674 119.914 -0.013 0.000 2.370 9 V HA 0.465 4.489 4.120 -0.160 0.000 0.279 9 V C -0.124 176.015 176.094 0.074 0.000 1.029 9 V CA -0.420 61.875 62.300 -0.008 0.000 0.870 9 V CB 1.387 33.170 31.823 -0.067 0.000 0.984 9 V HN 0.580 nan 8.190 nan 0.000 0.451 10 L N 5.623 126.925 121.223 0.133 0.000 2.289 10 L HA 0.547 4.791 4.340 -0.160 0.000 0.285 10 L C -0.477 176.599 176.870 0.343 0.000 1.049 10 L CA -0.633 54.353 54.840 0.243 0.000 0.804 10 L CB 1.701 43.900 42.059 0.232 0.000 1.195 10 L HN 0.357 nan 8.230 nan 0.000 0.428 11 V N 2.039 122.106 119.914 0.255 0.000 2.347 11 V HA 0.183 4.207 4.120 -0.160 0.000 0.280 11 V C -0.001 176.092 176.094 -0.002 0.000 1.021 11 V CA -0.863 61.524 62.300 0.145 0.000 0.847 11 V CB 1.331 33.187 31.823 0.055 0.000 0.990 11 V HN 0.622 nan 8.190 nan 0.000 0.444 12 D N 6.198 126.547 120.400 -0.085 0.000 2.429 12 D HA 0.034 4.578 4.640 -0.160 0.000 0.233 12 D C -1.317 174.814 176.300 -0.282 0.000 1.202 12 D CA -0.982 52.776 54.000 -0.404 0.000 0.879 12 D CB 1.020 41.743 40.800 -0.128 0.000 1.212 12 D HN 0.286 nan 8.370 nan 0.000 0.465 13 P HA -0.078 nan 4.420 nan 0.000 0.218 13 P C 0.863 178.102 177.300 -0.103 0.000 1.148 13 P CA 1.216 64.223 63.100 -0.155 0.000 0.822 13 P CB 0.246 31.873 31.700 -0.122 0.000 0.784 14 R N -1.824 118.611 120.500 -0.108 0.000 2.307 14 R HA 0.189 4.432 4.340 -0.160 0.000 0.199 14 R C 1.291 177.561 176.300 -0.050 0.000 1.000 14 R CA 0.764 56.825 56.100 -0.065 0.000 1.023 14 R CB -0.479 29.788 30.300 -0.055 0.000 0.908 14 R HN 0.180 nan 8.270 nan 0.000 0.473 15 G N 1.584 110.350 108.800 -0.056 0.000 2.141 15 G HA2 -0.328 3.536 3.960 -0.160 0.000 0.242 15 G HA3 -0.328 3.536 3.960 -0.160 0.000 0.242 15 G C -0.052 174.828 174.900 -0.033 0.000 0.982 15 G CA 0.030 45.107 45.100 -0.038 0.000 0.662 15 G HN 0.324 nan 8.290 nan 0.000 0.527 16 K N 0.560 120.940 120.400 -0.033 0.000 2.298 16 K HA 0.516 4.740 4.320 -0.160 0.000 0.280 16 K C 0.612 177.187 176.600 -0.042 0.000 1.032 16 K CA -0.528 55.719 56.287 -0.068 0.000 0.958 16 K CB 0.337 32.786 32.500 -0.085 0.000 0.978 16 K HN 0.296 nan 8.250 nan 0.000 0.472 17 R N 2.978 123.402 120.500 -0.127 0.000 2.368 17 R HA 0.256 4.500 4.340 -0.160 0.000 0.302 17 R C -1.185 174.995 176.300 -0.199 0.000 1.002 17 R CA -0.540 55.527 56.100 -0.054 0.000 0.929 17 R CB 0.944 31.214 30.300 -0.050 0.000 1.073 17 R HN 0.516 nan 8.270 nan 0.000 0.464 18 Y N 2.378 122.738 120.300 0.100 0.000 2.326 18 Y HA 0.289 4.743 4.550 -0.161 0.000 0.329 18 Y C -0.247 175.651 175.900 -0.004 0.000 0.973 18 Y CA -0.644 57.507 58.100 0.086 0.000 1.162 18 Y CB 1.469 39.998 38.460 0.114 0.000 1.147 18 Y HN 0.314 nan 8.280 nan 0.000 0.456 19 L N 5.443 126.747 121.223 0.134 0.000 2.260 19 L HA 0.553 4.796 4.340 -0.160 0.000 0.289 19 L C -1.279 175.654 176.870 0.105 0.000 1.057 19 L CA -0.463 54.420 54.840 0.072 0.000 0.811 19 L CB 0.355 42.459 42.059 0.075 0.000 1.184 19 L HN 0.622 nan 8.230 nan 0.000 0.429 20 I N 2.899 123.470 120.570 0.002 0.000 2.769 20 I HA 0.324 4.398 4.170 -0.160 0.000 0.298 20 I C -0.096 176.007 176.117 -0.023 0.000 1.128 20 I CA -0.072 61.184 61.300 -0.073 0.000 1.031 20 I CB 2.631 40.438 38.000 -0.321 0.000 1.235 20 I HN 0.388 nan 8.210 nan 0.000 0.423 21 T N 4.663 119.221 114.554 0.006 0.000 2.817 21 T HA 0.391 4.645 4.350 -0.160 0.000 0.293 21 T C -0.279 174.404 174.700 -0.028 0.000 0.964 21 T CA -0.367 61.741 62.100 0.013 0.000 1.085 21 T CB 0.848 69.747 68.868 0.052 0.000 0.921 21 T HN 0.238 nan 8.240 nan 0.000 0.502 22 V N 4.912 124.810 119.914 -0.028 0.000 2.439 22 V HA 0.433 4.457 4.120 -0.160 0.000 0.271 22 V C 0.546 176.626 176.094 -0.023 0.000 1.040 22 V CA -0.024 62.252 62.300 -0.040 0.000 1.002 22 V CB 0.077 31.874 31.823 -0.043 0.000 1.000 22 V HN 1.108 nan 8.190 nan 0.000 0.477 23 S N 4.142 119.830 115.700 -0.021 0.000 2.671 23 S HA 0.562 4.936 4.470 -0.160 0.000 0.277 23 S C -0.674 173.923 174.600 -0.006 0.000 1.165 23 S CA -1.176 57.020 58.200 -0.007 0.000 0.822 23 S CB 1.738 64.943 63.200 0.008 0.000 1.150 23 S HN 0.516 nan 8.310 nan 0.000 0.479 24 K N 1.324 121.723 120.400 -0.001 0.000 2.480 24 K HA 0.344 4.567 4.320 -0.160 0.000 0.241 24 K C -0.232 176.376 176.600 0.013 0.000 1.261 24 K CA -0.272 56.016 56.287 0.001 0.000 1.193 24 K CB -0.051 32.448 32.500 -0.001 0.000 1.598 24 K HN 0.258 nan 8.250 nan 0.000 0.278 25 R N 0.629 121.143 120.500 0.023 0.000 2.855 25 R HA 0.296 4.540 4.340 -0.160 0.000 0.266 25 R C -1.005 175.331 176.300 0.059 0.000 1.034 25 R CA -1.000 55.127 56.100 0.046 0.000 0.944 25 R CB 1.192 31.530 30.300 0.064 0.000 1.219 25 R HN 0.211 nan 8.270 nan 0.000 0.474 26 D N 0.771 121.220 120.400 0.081 0.000 2.256 26 D HA 0.281 4.825 4.640 -0.160 0.000 0.250 26 D C -0.993 175.405 176.300 0.164 0.000 1.093 26 D CA 0.141 54.189 54.000 0.080 0.000 0.882 26 D CB 0.617 41.459 40.800 0.071 0.000 1.185 26 D HN 0.185 nan 8.370 nan 0.000 0.437 27 F N 2.659 122.559 119.950 -0.083 0.000 2.449 27 F HA 0.248 4.680 4.527 -0.160 0.000 0.342 27 F C -0.065 175.639 175.800 -0.159 0.000 1.127 27 F CA -0.681 57.266 58.000 -0.088 0.000 0.975 27 F CB 0.836 39.733 39.000 -0.172 0.000 1.146 27 F HN 0.284 nan 8.300 nan 0.000 0.444 28 H N 4.830 123.489 119.070 -0.686 0.000 2.604 28 H HA 0.286 4.746 4.556 -0.161 0.000 0.306 28 H C -0.528 174.434 175.328 -0.610 0.000 1.075 28 H CA -0.116 55.642 56.048 -0.483 0.000 1.357 28 H CB 1.330 30.910 29.762 -0.303 0.000 1.426 28 H HN 0.547 nan 8.280 nan 0.000 0.470 29 T N 2.621 116.987 114.554 -0.314 0.000 2.887 29 T HA -0.029 4.225 4.350 -0.160 0.000 0.288 29 T C 1.288 175.963 174.700 -0.041 0.000 1.021 29 T CA -0.851 61.127 62.100 -0.203 0.000 1.000 29 T CB 2.235 70.980 68.868 -0.205 0.000 1.034 29 T HN 0.638 nan 8.240 nan 0.000 0.467 30 D N 1.199 121.625 120.400 0.043 0.000 3.181 30 D HA -0.204 4.340 4.640 -0.160 0.000 0.190 30 D C 0.763 177.077 176.300 0.024 0.000 1.155 30 D CA 1.792 55.830 54.000 0.063 0.000 0.901 30 D CB 0.193 41.072 40.800 0.131 0.000 0.891 30 D HN 0.462 nan 8.370 nan 0.000 0.498 31 L N -0.322 120.924 121.223 0.039 0.000 3.017 31 L HA 0.415 4.658 4.340 -0.160 0.000 0.255 31 L C 0.927 177.813 176.870 0.027 0.000 1.247 31 L CA 0.031 54.857 54.840 -0.023 0.000 1.038 31 L CB 0.745 42.712 42.059 -0.153 0.000 1.380 31 L HN 0.237 nan 8.230 nan 0.000 0.548 32 G N 0.459 109.204 108.800 -0.092 0.000 2.434 32 G HA2 -0.080 3.784 3.960 -0.160 0.000 0.671 32 G HA3 -0.080 3.784 3.960 -0.160 0.000 0.671 32 G C -0.995 173.704 174.900 -0.336 0.000 1.280 32 G CA -0.990 43.894 45.100 -0.360 0.000 0.975 32 G HN -0.015 nan 8.290 nan 0.000 0.510 33 I N 0.450 120.790 120.570 -0.384 0.000 2.359 33 I HA 0.484 4.557 4.170 -0.160 0.000 0.294 33 I C 0.362 176.377 176.117 -0.171 0.000 0.987 33 I CA -0.620 60.542 61.300 -0.230 0.000 1.225 33 I CB 1.373 39.307 38.000 -0.110 0.000 1.366 33 I HN 0.371 nan 8.210 nan 0.000 0.466 34 L N 6.848 127.955 121.223 -0.192 0.000 2.295 34 L HA 0.392 4.636 4.340 -0.160 0.000 0.285 34 L C 0.134 176.961 176.870 -0.071 0.000 1.035 34 L CA -0.791 53.953 54.840 -0.160 0.000 0.806 34 L CB 0.907 42.805 42.059 -0.269 0.000 1.214 34 L HN 0.397 nan 8.230 nan 0.000 0.426 35 K N 5.158 125.525 120.400 -0.055 0.000 2.206 35 K HA 0.220 4.444 4.320 -0.160 0.000 0.268 35 K C 0.941 177.517 176.600 -0.039 0.000 1.111 35 K CA -0.100 56.169 56.287 -0.030 0.000 0.955 35 K CB 0.824 33.312 32.500 -0.019 0.000 1.406 35 K HN 0.651 nan 8.250 nan 0.000 0.427 36 L N 1.640 122.842 121.223 -0.035 0.000 2.191 36 L HA -0.219 4.025 4.340 -0.160 0.000 0.212 36 L C 2.349 179.192 176.870 -0.046 0.000 1.103 36 L CA 1.196 56.003 54.840 -0.055 0.000 0.769 36 L CB -0.256 41.770 42.059 -0.054 0.000 0.908 36 L HN 0.576 nan 8.230 nan 0.000 0.438 37 E N 0.838 121.020 120.200 -0.031 0.000 2.265 37 E HA -0.263 3.991 4.350 -0.160 0.000 0.196 37 E C 1.414 177.993 176.600 -0.035 0.000 0.996 37 E CA 1.189 57.572 56.400 -0.029 0.000 0.832 37 E CB -0.311 29.377 29.700 -0.019 0.000 0.756 37 E HN 0.599 nan 8.360 nan 0.000 0.491 38 E N 0.696 120.875 120.200 -0.035 0.000 2.204 38 E HA -0.119 4.135 4.350 -0.160 0.000 0.195 38 E C 2.211 178.783 176.600 -0.046 0.000 0.990 38 E CA 1.034 57.413 56.400 -0.035 0.000 0.821 38 E CB -0.226 29.456 29.700 -0.029 0.000 0.750 38 E HN 0.398 nan 8.360 nan 0.000 0.477 39 I N 1.258 121.794 120.570 -0.057 0.000 2.286 39 I HA -0.182 3.892 4.170 -0.160 0.000 0.248 39 I C 1.127 177.190 176.117 -0.090 0.000 1.115 39 I CA 0.425 61.680 61.300 -0.075 0.000 1.392 39 I CB -0.192 37.760 38.000 -0.079 0.000 1.065 39 I HN 0.008 nan 8.210 nan 0.000 0.418 40 I N 1.592 122.119 120.570 -0.073 0.000 2.845 40 I HA -0.120 3.954 4.170 -0.160 0.000 0.296 40 I C 1.579 177.651 176.117 -0.075 0.000 1.216 40 I CA 1.170 62.427 61.300 -0.072 0.000 1.438 40 I CB -0.049 37.921 38.000 -0.051 0.000 1.342 40 I HN 0.476 nan 8.210 nan 0.000 0.577 41 G N 4.748 113.496 108.800 -0.086 0.000 2.234 41 G HA2 -0.272 3.592 3.960 -0.160 0.000 0.260 41 G HA3 -0.272 3.592 3.960 -0.160 0.000 0.260 41 G C 0.565 175.407 174.900 -0.097 0.000 0.987 41 G CA -0.106 44.946 45.100 -0.080 0.000 0.625 41 G HN 0.616 nan 8.290 nan 0.000 0.532 42 R N 0.107 120.534 120.500 -0.122 0.000 2.580 42 R HA 0.525 4.769 4.340 -0.160 0.000 0.267 42 R C -0.146 176.024 176.300 -0.217 0.000 1.125 42 R CA -0.503 55.516 56.100 -0.135 0.000 1.188 42 R CB 0.272 30.503 30.300 -0.115 0.000 1.155 42 R HN 0.215 nan 8.270 nan 0.000 0.586 43 N N 0.162 118.745 118.700 -0.195 0.000 2.362 43 N HA 0.279 4.923 4.740 -0.160 0.000 0.299 43 N C -0.844 174.523 175.510 -0.239 0.000 1.170 43 N CA -0.558 52.341 53.050 -0.253 0.000 0.825 43 N CB 0.869 39.293 38.487 -0.105 0.000 1.299 43 N HN 0.195 nan 8.380 nan 0.000 0.502 44 F N 0.736 120.678 119.950 -0.014 0.000 2.607 44 F HA 0.214 4.645 4.527 -0.160 0.000 0.374 44 F C 1.870 177.665 175.800 -0.009 0.000 1.104 44 F CA 1.052 59.044 58.000 -0.014 0.000 1.296 44 F CB -0.147 38.841 39.000 -0.020 0.000 1.085 44 F HN 0.769 nan 8.300 nan 0.000 0.584 45 G N 1.522 110.435 108.800 0.189 0.000 2.313 45 G HA2 -0.219 3.645 3.960 -0.160 0.000 0.215 45 G HA3 -0.219 3.645 3.960 -0.160 0.000 0.215 45 G C 0.390 175.328 174.900 0.064 0.000 1.023 45 G CA -0.106 45.054 45.100 0.100 0.000 0.626 45 G HN 0.557 nan 8.290 nan 0.000 0.503 46 E N 0.494 120.721 120.200 0.046 0.000 2.605 46 E HA 0.622 4.876 4.350 -0.160 0.000 0.255 46 E C 0.485 177.108 176.600 0.038 0.000 1.369 46 E CA 0.191 56.605 56.400 0.023 0.000 1.017 46 E CB 0.775 30.470 29.700 -0.008 0.000 1.086 46 E HN 1.009 nan 8.360 nan 0.000 0.605 47 A N 0.206 123.046 122.820 0.033 0.000 2.594 47 A HA 0.617 4.840 4.320 -0.160 0.000 0.291 47 A C -1.476 176.139 177.584 0.052 0.000 1.105 47 A CA -0.632 51.440 52.037 0.058 0.000 0.694 47 A CB 1.181 20.218 19.000 0.063 0.000 1.291 47 A HN 0.324 nan 8.150 nan 0.000 0.410 48 I N 0.203 120.824 120.570 0.086 0.000 2.892 48 I HA 0.496 4.570 4.170 -0.160 0.000 0.306 48 I C -0.249 175.944 176.117 0.128 0.000 1.078 48 I CA -0.633 60.708 61.300 0.068 0.000 1.032 48 I CB 2.035 40.050 38.000 0.025 0.000 1.229 48 I HN 0.692 nan 8.210 nan 0.000 0.435 49 K N 1.708 122.164 120.400 0.092 0.000 2.259 49 K HA 0.504 4.728 4.320 -0.160 0.000 0.249 49 K C -0.037 176.613 176.600 0.083 0.000 0.942 49 K CA -0.545 55.817 56.287 0.124 0.000 0.816 49 K CB 2.387 34.928 32.500 0.069 0.000 1.155 49 K HN 0.759 nan 8.250 nan 0.000 0.428 50 S N 0.637 116.410 115.700 0.121 0.000 2.626 50 S HA -0.000 4.373 4.470 -0.160 0.000 0.257 50 S C 1.389 175.974 174.600 -0.025 0.000 1.288 50 S CA -0.290 57.901 58.200 -0.014 0.000 0.980 50 S CB 0.247 63.431 63.200 -0.027 0.000 0.975 50 S HN 0.889 nan 8.310 nan 0.000 0.577 51 H N -0.143 118.929 119.070 0.003 0.000 2.521 51 H HA 0.116 4.576 4.556 -0.160 0.000 0.286 51 H C 0.903 176.233 175.328 0.005 0.000 1.034 51 H CA 0.989 57.032 56.048 -0.008 0.000 1.278 51 H CB -0.174 29.570 29.762 -0.031 0.000 1.386 51 H HN 0.590 nan 8.280 nan 0.000 0.567 52 K N 0.335 120.644 120.400 -0.152 0.000 2.417 52 K HA 0.117 4.341 4.320 -0.160 0.000 0.196 52 K C 0.946 177.472 176.600 -0.125 0.000 1.023 52 K CA 0.309 56.571 56.287 -0.042 0.000 1.122 52 K CB 0.574 33.062 32.500 -0.021 0.000 0.850 52 K HN 0.555 nan 8.250 nan 0.000 0.521 53 G N 1.625 110.381 108.800 -0.074 0.000 2.162 53 G HA2 -0.248 3.615 3.960 -0.160 0.000 0.260 53 G HA3 -0.248 3.615 3.960 -0.160 0.000 0.260 53 G C -0.219 174.604 174.900 -0.128 0.000 0.976 53 G CA -0.050 44.992 45.100 -0.096 0.000 0.655 53 G HN 0.423 nan 8.290 nan 0.000 0.533 54 H N 0.868 119.959 119.070 0.034 0.000 2.722 54 H HA 0.352 4.812 4.556 -0.160 0.000 0.328 54 H C 0.444 175.831 175.328 0.098 0.000 1.067 54 H CA 0.214 56.283 56.048 0.035 0.000 1.447 54 H CB 1.097 30.880 29.762 0.035 0.000 1.469 54 H HN 0.532 nan 8.280 nan 0.000 0.544 55 E N 3.395 123.668 120.200 0.123 0.000 2.227 55 E HA 0.206 4.460 4.350 -0.160 0.000 0.282 55 E C -1.033 175.558 176.600 -0.014 0.000 1.015 55 E CA -0.511 55.950 56.400 0.102 0.000 0.823 55 E CB 0.543 30.269 29.700 0.043 0.000 1.081 55 E HN 0.330 nan 8.360 nan 0.000 0.396 56 F N 3.691 123.662 119.950 0.036 0.000 2.427 56 F HA 0.337 4.768 4.527 -0.161 0.000 0.348 56 F C 0.191 176.010 175.800 0.032 0.000 1.125 56 F CA -0.922 57.101 58.000 0.038 0.000 0.989 56 F CB 1.447 40.456 39.000 0.016 0.000 1.165 56 F HN 0.204 nan 8.300 nan 0.000 0.442 57 K N 4.092 124.580 120.400 0.145 0.000 2.185 57 K HA 0.552 4.776 4.320 -0.160 0.000 0.271 57 K C -0.698 175.981 176.600 0.131 0.000 1.013 57 K CA -0.334 56.019 56.287 0.109 0.000 0.943 57 K CB 1.284 33.822 32.500 0.062 0.000 0.998 57 K HN 0.508 nan 8.250 nan 0.000 0.468 58 I N 4.098 124.741 120.570 0.122 0.000 2.330 58 I HA 0.260 4.334 4.170 -0.160 0.000 0.289 58 I C -0.575 175.683 176.117 0.235 0.000 1.001 58 I CA -0.485 60.909 61.300 0.157 0.000 1.193 58 I CB 0.525 38.592 38.000 0.112 0.000 1.345 58 I HN 0.263 nan 8.210 nan 0.000 0.461 59 L N 5.603 126.938 121.223 0.188 0.000 2.342 59 L HA 0.561 4.805 4.340 -0.160 0.000 0.271 59 L C 0.253 177.029 176.870 -0.157 0.000 1.008 59 L CA -0.936 53.932 54.840 0.048 0.000 0.818 59 L CB 1.985 44.016 42.059 -0.048 0.000 1.296 59 L HN 0.569 nan 8.230 nan 0.000 0.427 60 R N 2.307 122.322 120.500 -0.808 0.000 2.489 60 R HA 0.197 4.441 4.340 -0.160 0.000 0.287 60 R C -2.310 173.716 176.300 -0.457 0.000 1.053 60 R CA -1.251 54.237 56.100 -1.020 0.000 1.036 60 R CB 0.620 30.157 30.300 -1.273 0.000 0.966 60 R HN 0.243 nan 8.270 nan 0.000 0.432 61 P HA 0.042 nan 4.420 nan 0.000 0.267 61 P C -0.801 176.298 177.300 -0.335 0.000 1.205 61 P CA 0.212 63.050 63.100 -0.437 0.000 0.765 61 P CB 0.643 31.953 31.700 -0.650 0.000 0.828 62 R N 2.135 122.452 120.500 -0.304 0.000 2.902 62 R HA 0.334 4.578 4.340 -0.160 0.000 0.258 62 R C 1.197 177.450 176.300 -0.078 0.000 1.071 62 R CA -1.082 54.929 56.100 -0.148 0.000 1.024 62 R CB 0.415 30.640 30.300 -0.126 0.000 1.184 62 R HN 0.325 nan 8.270 nan 0.000 0.492 63 I N 1.997 122.587 120.570 0.033 0.000 2.248 63 I HA -0.257 3.817 4.170 -0.160 0.000 0.248 63 I C 2.102 178.253 176.117 0.057 0.000 1.107 63 I CA 1.555 62.921 61.300 0.111 0.000 1.373 63 I CB -0.220 37.812 38.000 0.053 0.000 1.055 63 I HN 0.553 nan 8.210 nan 0.000 0.418 64 V N -1.685 118.223 119.914 -0.010 0.000 2.490 64 V HA -0.225 3.798 4.120 -0.160 0.000 0.250 64 V C 2.009 178.092 176.094 -0.019 0.000 1.061 64 V CA 2.181 64.481 62.300 -0.000 0.000 1.064 64 V CB -1.126 30.688 31.823 -0.015 0.000 0.670 64 V HN 0.363 nan 8.190 nan 0.000 0.461 65 D N -0.397 119.934 120.400 -0.114 0.000 2.120 65 D HA -0.094 4.450 4.640 -0.160 0.000 0.202 65 D C 2.124 178.326 176.300 -0.164 0.000 0.972 65 D CA 1.873 55.760 54.000 -0.189 0.000 0.837 65 D CB -0.374 40.215 40.800 -0.351 0.000 0.989 65 D HN 0.618 nan 8.370 nan 0.000 0.469 66 Y N 1.323 121.560 120.300 -0.105 0.000 2.165 66 Y HA -0.138 4.318 4.550 -0.157 0.000 0.286 66 Y C 2.622 178.632 175.900 0.183 0.000 1.155 66 Y CA 0.557 58.592 58.100 -0.108 0.000 1.164 66 Y CB -0.379 37.884 38.460 -0.329 0.000 0.978 66 Y HN -0.099 nan 8.280 nan 0.000 0.513 67 L N -0.365 121.017 121.223 0.264 0.000 2.046 67 L HA -0.247 3.997 4.340 -0.160 0.000 0.208 67 L C 1.826 178.798 176.870 0.172 0.000 1.077 67 L CA 1.291 56.264 54.840 0.222 0.000 0.747 67 L CB -0.453 41.722 42.059 0.193 0.000 0.896 67 L HN 0.217 nan 8.230 nan 0.000 0.432 68 D N -0.256 120.222 120.400 0.130 0.000 2.183 68 D HA -0.107 4.437 4.640 -0.160 0.000 0.203 68 D C 1.823 178.184 176.300 0.101 0.000 0.969 68 D CA 1.036 55.089 54.000 0.087 0.000 0.842 68 D CB 0.046 40.871 40.800 0.042 0.000 0.957 68 D HN 0.147 nan 8.370 nan 0.000 0.484 69 K N -0.220 120.291 120.400 0.186 0.000 2.358 69 K HA 0.183 4.406 4.320 -0.160 0.000 0.200 69 K C 0.817 177.505 176.600 0.148 0.000 1.030 69 K CA -0.341 56.062 56.287 0.192 0.000 1.097 69 K CB 0.422 33.081 32.500 0.264 0.000 0.862 69 K HN 0.215 nan 8.250 nan 0.000 0.534 70 M N 1.722 121.443 119.600 0.200 0.000 2.245 70 M HA -0.061 4.323 4.480 -0.160 0.000 0.335 70 M C 0.370 176.591 176.300 -0.130 0.000 1.155 70 M CA 0.612 55.931 55.300 0.031 0.000 1.055 70 M CB 0.389 33.074 32.600 0.143 0.000 1.670 70 M HN -0.122 nan 8.290 nan 0.000 0.447 71 K N 4.341 124.588 120.400 -0.254 0.000 2.339 71 K HA 0.189 4.413 4.320 -0.160 0.000 0.286 71 K C -0.893 175.641 176.600 -0.109 0.000 1.050 71 K CA -0.046 56.134 56.287 -0.177 0.000 0.956 71 K CB 0.587 32.958 32.500 -0.215 0.000 0.990 71 K HN 0.623 nan 8.250 nan 0.000 0.475 72 R N 1.824 122.270 120.500 -0.090 0.000 2.795 72 R HA 0.520 4.764 4.340 -0.160 0.000 0.275 72 R C -0.010 176.226 176.300 -0.107 0.000 0.981 72 R CA -1.192 54.848 56.100 -0.100 0.000 0.917 72 R CB 1.190 31.431 30.300 -0.098 0.000 1.202 72 R HN 0.554 nan 8.270 nan 0.000 0.469 73 G N 0.687 109.388 108.800 -0.166 0.000 2.563 73 G HA2 0.284 4.148 3.960 -0.160 0.000 0.283 73 G HA3 0.284 4.148 3.960 -0.160 0.000 0.283 73 G C -1.309 173.505 174.900 -0.143 0.000 1.309 73 G CA -1.263 43.730 45.100 -0.179 0.000 1.022 73 G HN 0.576 nan 8.290 nan 0.000 0.501 74 P HA 0.000 nan 4.420 nan 0.000 0.222 74 P C 0.225 177.480 177.300 -0.076 0.000 1.153 74 P CA 0.884 63.946 63.100 -0.063 0.000 0.798 74 P CB 0.447 32.133 31.700 -0.023 0.000 0.796 75 Q N 0.707 120.433 119.800 -0.124 0.000 2.425 75 Q HA 0.463 4.706 4.340 -0.160 0.000 0.254 75 Q C -0.028 175.855 176.000 -0.195 0.000 1.032 75 Q CA -0.297 55.438 55.803 -0.112 0.000 0.798 75 Q CB 0.991 29.698 28.738 -0.052 0.000 1.210 75 Q HN 0.282 nan 8.270 nan 0.000 0.491 76 I N -2.221 118.189 120.570 -0.267 0.000 2.957 76 I HA 0.707 4.781 4.170 -0.160 0.000 0.310 76 I C -0.571 175.259 176.117 -0.478 0.000 1.063 76 I CA -1.582 59.501 61.300 -0.362 0.000 1.033 76 I CB 1.581 39.352 38.000 -0.381 0.000 1.230 76 I HN 0.028 nan 8.210 nan 0.000 0.447 77 V N 3.837 123.448 119.914 -0.505 0.000 2.432 77 V HA 0.222 4.245 4.120 -0.160 0.000 0.271 77 V C 0.266 176.082 176.094 -0.464 0.000 1.046 77 V CA -0.204 61.724 62.300 -0.619 0.000 0.945 77 V CB 0.084 31.488 31.823 -0.698 0.000 0.992 77 V HN 0.597 nan 8.190 nan 0.000 0.471 78 H N 6.418 125.318 119.070 -0.284 0.000 2.615 78 H HA 0.131 4.591 4.556 -0.160 0.000 0.363 78 H C -1.504 173.679 175.328 -0.240 0.000 1.148 78 H CA -1.595 54.336 56.048 -0.195 0.000 1.401 78 H CB 1.115 30.792 29.762 -0.142 0.000 1.461 78 H HN 0.393 nan 8.280 nan 0.000 0.588 79 P HA -0.225 nan 4.420 nan 0.000 0.217 79 P C 1.490 178.666 177.300 -0.206 0.000 1.148 79 P CA 2.066 65.078 63.100 -0.148 0.000 0.834 79 P CB 0.176 31.919 31.700 0.073 0.000 0.783 80 K N -0.924 119.407 120.400 -0.115 0.000 2.148 80 K HA -0.143 4.080 4.320 -0.160 0.000 0.204 80 K C 1.262 177.756 176.600 -0.176 0.000 1.050 80 K CA 1.649 57.861 56.287 -0.126 0.000 0.942 80 K CB -0.632 31.800 32.500 -0.113 0.000 0.724 80 K HN 0.064 nan 8.250 nan 0.000 0.446 81 D N 1.445 121.731 120.400 -0.190 0.000 2.149 81 D HA -0.005 4.539 4.640 -0.160 0.000 0.206 81 D C 2.147 178.276 176.300 -0.284 0.000 0.967 81 D CA 1.408 55.301 54.000 -0.178 0.000 0.848 81 D CB -0.284 40.448 40.800 -0.113 0.000 0.998 81 D HN 0.346 nan 8.370 nan 0.000 0.474 82 A N 1.559 124.093 122.820 -0.478 0.000 1.917 82 A HA -0.183 4.041 4.320 -0.160 0.000 0.219 82 A C 2.332 179.506 177.584 -0.684 0.000 1.182 82 A CA 2.561 54.153 52.037 -0.742 0.000 0.633 82 A CB -0.780 17.392 19.000 -1.380 0.000 0.819 82 A HN 0.248 nan 8.150 nan 0.000 0.448 83 A N -0.633 121.847 122.820 -0.568 0.000 1.883 83 A HA -0.072 4.152 4.320 -0.160 0.000 0.217 83 A C 2.066 179.579 177.584 -0.118 0.000 1.186 83 A CA 1.696 53.641 52.037 -0.154 0.000 0.624 83 A CB -0.485 18.489 19.000 -0.042 0.000 0.822 83 A HN 0.408 nan 8.150 nan 0.000 0.444 84 L N -0.450 120.662 121.223 -0.186 0.000 2.156 84 L HA -0.075 4.168 4.340 -0.160 0.000 0.208 84 L C 2.454 179.279 176.870 -0.076 0.000 1.095 84 L CA 1.332 56.019 54.840 -0.254 0.000 0.770 84 L CB -1.149 40.712 42.059 -0.331 0.000 0.914 84 L HN 0.417 nan 8.230 nan 0.000 0.439 85 I N -0.948 119.621 120.570 -0.001 0.000 2.127 85 I HA -0.314 3.760 4.170 -0.160 0.000 0.241 85 I C 2.506 178.658 176.117 0.057 0.000 1.075 85 I CA 1.053 62.412 61.300 0.098 0.000 1.334 85 I CB -0.309 37.627 38.000 -0.107 0.000 1.040 85 I HN 0.000 nan 8.210 nan 0.000 0.405 86 V N 0.884 120.793 119.914 -0.008 0.000 2.295 86 V HA -0.313 3.711 4.120 -0.160 0.000 0.246 86 V C 2.651 178.744 176.094 -0.001 0.000 1.049 86 V CA 2.091 64.397 62.300 0.010 0.000 1.024 86 V CB -0.982 30.926 31.823 0.142 0.000 0.648 86 V HN 0.513 nan 8.190 nan 0.000 0.447 87 A N -1.060 121.771 122.820 0.019 0.000 1.855 87 A HA -0.192 4.031 4.320 -0.160 0.000 0.215 87 A C 2.094 179.747 177.584 0.116 0.000 1.191 87 A CA 1.834 53.913 52.037 0.070 0.000 0.613 87 A CB -0.676 18.373 19.000 0.081 0.000 0.829 87 A HN 0.545 nan 8.150 nan 0.000 0.442 88 Y N -0.826 119.299 120.300 -0.291 0.000 2.475 88 Y HA 0.276 4.729 4.550 -0.162 0.000 0.289 88 Y C 2.591 178.031 175.900 -0.766 0.000 1.121 88 Y CA -0.079 57.664 58.100 -0.596 0.000 1.257 88 Y CB -0.707 37.090 38.460 -1.104 0.000 1.026 88 Y HN 0.329 nan 8.280 nan 0.000 0.555 89 A N -0.674 121.892 122.820 -0.425 0.000 2.275 89 A HA 0.415 4.638 4.320 -0.160 0.000 0.212 89 A C 1.859 179.187 177.584 -0.425 0.000 1.201 89 A CA 0.596 52.101 52.037 -0.888 0.000 0.843 89 A CB -0.905 17.825 19.000 -0.452 0.000 0.873 89 A HN 0.446 nan 8.150 nan 0.000 0.492 90 G N 0.139 108.824 108.800 -0.192 0.000 2.295 90 G HA2 -0.235 3.629 3.960 -0.160 0.000 0.287 90 G HA3 -0.235 3.629 3.960 -0.160 0.000 0.287 90 G C 0.017 174.941 174.900 0.040 0.000 1.055 90 G CA 0.333 45.426 45.100 -0.011 0.000 0.922 90 G HN 0.513 nan 8.290 nan 0.000 0.503 91 I N 0.798 121.319 120.570 -0.082 0.000 2.556 91 I HA 0.314 4.388 4.170 -0.160 0.000 0.284 91 I C 0.701 176.848 176.117 0.049 0.000 1.114 91 I CA 0.465 61.722 61.300 -0.072 0.000 1.418 91 I CB 0.959 38.837 38.000 -0.204 0.000 1.394 91 I HN 0.197 nan 8.210 nan 0.000 0.552 92 S N 6.271 122.039 115.700 0.114 0.000 2.595 92 S HA 0.462 4.836 4.470 -0.160 0.000 0.281 92 S C -2.555 172.090 174.600 0.074 0.000 1.117 92 S CA -1.278 56.976 58.200 0.089 0.000 0.873 92 S CB 2.061 65.328 63.200 0.112 0.000 1.108 92 S HN 0.313 nan 8.310 nan 0.000 0.477 93 P HA 0.204 nan 4.420 nan 0.000 0.264 93 P C 0.924 178.251 177.300 0.045 0.000 1.183 93 P CA 1.330 64.446 63.100 0.027 0.000 0.763 93 P CB 0.129 31.838 31.700 0.014 0.000 0.807 94 G N 1.732 110.556 108.800 0.040 0.000 2.195 94 G HA2 -0.197 3.667 3.960 -0.160 0.000 0.246 94 G HA3 -0.197 3.667 3.960 -0.160 0.000 0.246 94 G C 0.109 175.060 174.900 0.085 0.000 0.984 94 G CA -0.253 44.875 45.100 0.046 0.000 0.633 94 G HN 0.491 nan 8.290 nan 0.000 0.525 95 D N -0.235 120.241 120.400 0.125 0.000 2.368 95 D HA 0.466 5.010 4.640 -0.160 0.000 0.240 95 D C -0.072 176.383 176.300 0.259 0.000 1.169 95 D CA 0.115 54.234 54.000 0.197 0.000 0.906 95 D CB 0.471 41.439 40.800 0.280 0.000 1.187 95 D HN 0.050 nan 8.370 nan 0.000 0.435 96 F N 2.097 122.090 119.950 0.073 0.000 2.402 96 F HA 0.467 5.002 4.527 0.013 0.000 0.355 96 F C -0.826 175.032 175.800 0.096 0.000 1.123 96 F CA -1.300 56.738 58.000 0.064 0.000 1.021 96 F CB 0.127 39.151 39.000 0.040 0.000 1.160 96 F HN 0.146 nan 8.300 nan 0.000 0.451 97 I N 6.419 127.128 120.570 0.232 0.000 2.433 97 I HA 0.386 4.459 4.170 -0.160 0.000 0.292 97 I C -0.924 175.169 176.117 -0.039 0.000 1.001 97 I CA -1.126 60.213 61.300 0.065 0.000 1.119 97 I CB 2.127 40.211 38.000 0.139 0.000 1.289 97 I HN 0.178 nan 8.210 nan 0.000 0.438 98 V N 5.539 125.390 119.914 -0.104 0.000 2.394 98 V HA 0.354 4.378 4.120 -0.160 0.000 0.282 98 V C -0.193 175.905 176.094 0.006 0.000 1.031 98 V CA -0.372 61.909 62.300 -0.031 0.000 0.881 98 V CB 1.455 33.228 31.823 -0.083 0.000 0.982 98 V HN 0.868 nan 8.190 nan 0.000 0.451 99 E N 4.568 124.806 120.200 0.063 0.000 2.343 99 E HA 0.924 5.178 4.350 -0.160 0.000 0.270 99 E C -0.926 175.707 176.600 0.055 0.000 0.895 99 E CA -0.894 55.521 56.400 0.024 0.000 0.767 99 E CB 2.462 32.169 29.700 0.012 0.000 1.248 99 E HN 0.834 nan 8.360 nan 0.000 0.440 100 A N 1.365 124.180 122.820 -0.008 0.000 2.577 100 A HA 0.712 4.935 4.320 -0.160 0.000 0.297 100 A C -0.342 177.227 177.584 -0.024 0.000 1.060 100 A CA -0.413 51.625 52.037 0.002 0.000 0.697 100 A CB 1.327 20.294 19.000 -0.055 0.000 1.281 100 A HN 0.871 nan 8.150 nan 0.000 0.402 101 G N -0.388 108.408 108.800 -0.007 0.000 2.504 101 G HA2 0.495 4.358 3.960 -0.160 0.000 0.288 101 G HA3 0.495 4.358 3.960 -0.160 0.000 0.288 101 G C 0.854 175.771 174.900 0.028 0.000 1.182 101 G CA 0.276 45.392 45.100 0.026 0.000 0.894 101 G HN 1.395 nan 8.290 nan 0.000 0.521 102 V N 1.558 121.506 119.914 0.056 0.000 2.427 102 V HA 0.178 4.201 4.120 -0.160 0.000 0.248 102 V C 2.184 178.284 176.094 0.010 0.000 1.051 102 V CA 2.999 65.326 62.300 0.045 0.000 1.048 102 V CB -1.052 30.814 31.823 0.072 0.000 0.666 102 V HN 1.794 nan 8.190 nan 0.000 0.456 103 G N -0.194 108.616 108.800 0.017 0.000 2.556 103 G HA2 -0.366 3.498 3.960 -0.160 0.000 0.283 103 G HA3 -0.366 3.498 3.960 -0.160 0.000 0.283 103 G C 0.914 175.727 174.900 -0.145 0.000 1.177 103 G CA 0.537 45.561 45.100 -0.126 0.000 0.978 103 G HN 0.633 nan 8.290 nan 0.000 0.554 104 S N 1.209 116.790 115.700 -0.198 0.000 2.527 104 S HA 0.357 4.731 4.470 -0.160 0.000 0.222 104 S C 1.988 176.572 174.600 -0.027 0.000 0.985 104 S CA 1.616 59.743 58.200 -0.122 0.000 0.921 104 S CB 0.105 63.211 63.200 -0.157 0.000 0.772 104 S HN 2.527 nan 8.310 nan 0.000 0.529 105 G N 0.721 109.510 108.800 -0.018 0.000 2.141 105 G HA2 -0.219 3.645 3.960 -0.160 0.000 0.231 105 G HA3 -0.219 3.645 3.960 -0.160 0.000 0.231 105 G C 0.786 175.715 174.900 0.048 0.000 0.984 105 G CA 0.369 45.493 45.100 0.040 0.000 0.660 105 G HN 0.597 nan 8.290 nan 0.000 0.525 106 A N -0.277 122.538 122.820 -0.008 0.000 1.855 106 A HA 0.291 4.515 4.320 -0.160 0.000 0.215 106 A C 2.373 179.972 177.584 0.026 0.000 1.191 106 A CA 2.249 54.289 52.037 0.006 0.000 0.613 106 A CB -0.339 18.610 19.000 -0.085 0.000 0.829 106 A HN 1.299 nan 8.150 nan 0.000 0.442 107 L N 0.136 121.323 121.223 -0.061 0.000 2.012 107 L HA -0.137 4.107 4.340 -0.160 0.000 0.210 107 L C 2.475 179.369 176.870 0.040 0.000 1.073 107 L CA 2.916 57.717 54.840 -0.065 0.000 0.748 107 L CB -1.223 40.739 42.059 -0.163 0.000 0.891 107 L HN 0.425 nan 8.230 nan 0.000 0.431 108 T N 0.108 114.685 114.554 0.037 0.000 2.665 108 T HA -0.235 4.019 4.350 -0.160 0.000 0.268 108 T C 2.014 176.774 174.700 0.099 0.000 1.035 108 T CA 1.913 64.053 62.100 0.066 0.000 1.151 108 T CB -0.461 68.453 68.868 0.078 0.000 0.862 108 T HN 0.307 nan 8.240 nan 0.000 0.438 109 L N -0.425 120.897 121.223 0.165 0.000 2.012 109 L HA -0.090 4.154 4.340 -0.160 0.000 0.210 109 L C 2.331 179.308 176.870 0.177 0.000 1.073 109 L CA 1.635 56.627 54.840 0.252 0.000 0.748 109 L CB -0.623 41.616 42.059 0.300 0.000 0.891 109 L HN 0.214 nan 8.230 nan 0.000 0.431 110 F N 0.609 120.579 119.950 0.033 0.000 2.095 110 F HA -0.268 4.162 4.527 -0.162 0.000 0.298 110 F C 2.338 178.097 175.800 -0.068 0.000 1.104 110 F CA 1.595 59.591 58.000 -0.007 0.000 1.232 110 F CB -0.037 38.946 39.000 -0.027 0.000 0.987 110 F HN -0.100 nan 8.300 nan 0.000 0.475 111 L N -0.550 120.792 121.223 0.197 0.000 2.056 111 L HA -0.166 4.077 4.340 -0.160 0.000 0.207 111 L C 2.762 179.570 176.870 -0.103 0.000 1.078 111 L CA 0.999 55.883 54.840 0.073 0.000 0.749 111 L CB -1.173 40.920 42.059 0.058 0.000 0.901 111 L HN 0.202 nan 8.230 nan 0.000 0.433 112 A N 0.175 122.863 122.820 -0.221 0.000 1.902 112 A HA -0.260 3.964 4.320 -0.160 0.000 0.217 112 A C 2.169 179.293 177.584 -0.766 0.000 1.181 112 A CA 2.013 53.755 52.037 -0.490 0.000 0.623 112 A CB -0.847 17.760 19.000 -0.654 0.000 0.818 112 A HN 0.526 nan 8.150 nan 0.000 0.443 113 N N 0.015 118.240 118.700 -0.791 0.000 2.069 113 N HA -0.164 4.479 4.740 -0.160 0.000 0.191 113 N C 1.663 176.998 175.510 -0.291 0.000 1.031 113 N CA 1.811 54.555 53.050 -0.511 0.000 0.852 113 N CB -0.167 38.199 38.487 -0.201 0.000 1.018 113 N HN 0.342 nan 8.380 nan 0.000 0.423 114 I N 1.682 122.104 120.570 -0.247 0.000 2.226 114 I HA -0.182 3.892 4.170 -0.160 0.000 0.245 114 I C 2.506 178.570 176.117 -0.089 0.000 1.100 114 I CA 0.899 62.112 61.300 -0.145 0.000 1.374 114 I CB -1.406 36.542 38.000 -0.086 0.000 1.057 114 I HN 0.127 nan 8.210 nan 0.000 0.413 115 V N -0.836 119.023 119.914 -0.092 0.000 3.041 115 V HA 0.359 4.383 4.120 -0.160 0.000 0.260 115 V C 1.185 177.246 176.094 -0.055 0.000 1.105 115 V CA 0.413 62.692 62.300 -0.035 0.000 1.125 115 V CB -1.292 30.538 31.823 0.011 0.000 0.730 115 V HN 0.540 nan 8.190 nan 0.000 0.479 116 G N 0.944 109.677 108.800 -0.112 0.000 2.828 116 G HA2 -0.174 3.690 3.960 -0.160 0.000 0.463 116 G HA3 -0.174 3.690 3.960 -0.160 0.000 0.463 116 G C -1.202 173.662 174.900 -0.061 0.000 1.394 116 G CA -0.058 44.994 45.100 -0.080 0.000 0.862 116 G HN 0.381 nan 8.290 nan 0.000 0.540 117 P HA 0.045 nan 4.420 nan 0.000 0.226 117 P C 0.969 178.264 177.300 -0.007 0.000 1.153 117 P CA 1.446 64.546 63.100 0.000 0.000 0.777 117 P CB 0.162 31.874 31.700 0.021 0.000 0.794 118 E N -0.286 119.907 120.200 -0.011 0.000 2.474 118 E HA 0.197 4.451 4.350 -0.160 0.000 0.195 118 E C 1.300 177.890 176.600 -0.016 0.000 1.039 118 E CA -0.043 56.348 56.400 -0.014 0.000 0.881 118 E CB -0.482 29.213 29.700 -0.009 0.000 0.970 118 E HN 0.200 nan 8.360 nan 0.000 0.486 119 G N 0.071 108.865 108.800 -0.010 0.000 2.557 119 G HA2 0.487 4.350 3.960 -0.160 0.000 0.292 119 G HA3 0.487 4.350 3.960 -0.160 0.000 0.292 119 G C -0.257 174.649 174.900 0.010 0.000 1.237 119 G CA -0.525 44.584 45.100 0.014 0.000 0.978 119 G HN -0.112 nan 8.290 nan 0.000 0.498 120 R N -1.194 119.351 120.500 0.075 0.000 2.604 120 R HA 0.490 4.734 4.340 -0.160 0.000 0.281 120 R C -1.524 174.911 176.300 0.225 0.000 1.020 120 R CA -0.626 55.535 56.100 0.102 0.000 0.899 120 R CB 1.963 32.266 30.300 0.006 0.000 1.205 120 R HN 0.331 nan 8.270 nan 0.000 0.450 121 V N 2.475 122.483 119.914 0.157 0.000 2.487 121 V HA 0.476 4.500 4.120 -0.160 0.000 0.298 121 V C -0.208 175.983 176.094 0.161 0.000 1.028 121 V CA -0.906 61.489 62.300 0.159 0.000 0.860 121 V CB 2.248 34.120 31.823 0.081 0.000 0.991 121 V HN 0.398 nan 8.190 nan 0.000 0.427 122 V N 3.634 123.660 119.914 0.187 0.000 2.357 122 V HA 0.481 4.505 4.120 -0.160 0.000 0.284 122 V C 0.052 176.231 176.094 0.141 0.000 1.018 122 V CA -0.190 62.195 62.300 0.140 0.000 0.841 122 V CB 1.859 33.793 31.823 0.186 0.000 0.991 122 V HN 0.927 nan 8.190 nan 0.000 0.437 123 S N 4.784 120.534 115.700 0.083 0.000 2.456 123 S HA 0.651 5.024 4.470 -0.160 0.000 0.316 123 S C -0.801 173.855 174.600 0.094 0.000 1.089 123 S CA -0.487 57.786 58.200 0.122 0.000 1.101 123 S CB 0.670 63.917 63.200 0.078 0.000 0.995 123 S HN 0.556 nan 8.310 nan 0.000 0.468 124 Y N 1.670 121.955 120.300 -0.024 0.000 2.301 124 Y HA 0.560 5.012 4.550 -0.165 0.000 0.325 124 Y C 0.661 176.538 175.900 -0.037 0.000 1.203 124 Y CA -0.448 57.628 58.100 -0.040 0.000 1.255 124 Y CB 0.954 39.379 38.460 -0.060 0.000 1.232 124 Y HN 0.532 nan 8.280 nan 0.000 0.501 125 E N 2.266 122.525 120.200 0.098 0.000 2.352 125 E HA 0.278 4.532 4.350 -0.160 0.000 0.280 125 E C -0.602 176.011 176.600 0.022 0.000 0.930 125 E CA -0.523 55.913 56.400 0.061 0.000 0.765 125 E CB 1.098 30.838 29.700 0.065 0.000 1.219 125 E HN 0.580 nan 8.360 nan 0.000 0.434 126 I N -0.368 120.207 120.570 0.008 0.000 3.941 126 I HA 0.448 4.522 4.170 -0.160 0.000 0.321 126 I C 0.412 176.497 176.117 -0.053 0.000 1.284 126 I CA -0.351 60.934 61.300 -0.025 0.000 1.226 126 I CB 0.396 38.372 38.000 -0.039 0.000 1.045 126 I HN 0.042 nan 8.210 nan 0.000 0.420 127 R N 2.327 122.786 120.500 -0.067 0.000 2.229 127 R HA 0.198 4.442 4.340 -0.160 0.000 0.332 127 R C 0.430 176.644 176.300 -0.143 0.000 0.989 127 R CA -0.380 55.604 56.100 -0.193 0.000 0.842 127 R CB 1.280 31.282 30.300 -0.496 0.000 1.119 127 R HN 0.182 nan 8.270 nan 0.000 0.456 128 E N 1.644 121.773 120.200 -0.118 0.000 2.204 128 E HA -0.220 4.034 4.350 -0.160 0.000 0.194 128 E C 1.031 177.613 176.600 -0.030 0.000 0.989 128 E CA 1.307 57.672 56.400 -0.059 0.000 0.824 128 E CB -0.123 29.547 29.700 -0.050 0.000 0.756 128 E HN 0.610 nan 8.360 nan 0.000 0.477 129 D N 0.801 121.144 120.400 -0.095 0.000 2.144 129 D HA -0.199 4.345 4.640 -0.160 0.000 0.200 129 D C 1.842 178.226 176.300 0.140 0.000 0.978 129 D CA 0.887 54.871 54.000 -0.027 0.000 0.833 129 D CB -0.849 39.893 40.800 -0.096 0.000 0.961 129 D HN 0.374 nan 8.370 nan 0.000 0.470 130 F N 1.368 121.330 119.950 0.020 0.000 2.206 130 F HA 0.048 4.478 4.527 -0.162 0.000 0.298 130 F C 2.937 178.760 175.800 0.039 0.000 1.090 130 F CA 0.347 58.360 58.000 0.022 0.000 1.323 130 F CB -0.126 38.880 39.000 0.011 0.000 1.028 130 F HN 0.010 nan 8.300 nan 0.000 0.492 131 A N 0.614 123.557 122.820 0.205 0.000 1.908 131 A HA -0.286 3.938 4.320 -0.160 0.000 0.218 131 A C 2.030 179.726 177.584 0.187 0.000 1.181 131 A CA 2.140 54.258 52.037 0.135 0.000 0.627 131 A CB -0.620 18.401 19.000 0.036 0.000 0.818 131 A HN 0.249 nan 8.150 nan 0.000 0.445 132 K N -0.251 120.264 120.400 0.192 0.000 2.057 132 K HA -0.080 4.144 4.320 -0.160 0.000 0.206 132 K C 1.768 178.512 176.600 0.240 0.000 1.050 132 K CA 1.537 57.986 56.287 0.270 0.000 0.935 132 K CB -0.635 31.983 32.500 0.196 0.000 0.715 132 K HN 0.330 nan 8.250 nan 0.000 0.439 133 L N 0.534 121.866 121.223 0.181 0.000 1.989 133 L HA -0.050 4.194 4.340 -0.160 0.000 0.211 133 L C 2.165 179.103 176.870 0.113 0.000 1.071 133 L CA 2.390 57.300 54.840 0.117 0.000 0.749 133 L CB -1.119 41.009 42.059 0.114 0.000 0.890 133 L HN 0.226 nan 8.230 nan 0.000 0.431 134 A N -1.255 121.656 122.820 0.151 0.000 1.902 134 A HA -0.271 3.953 4.320 -0.160 0.000 0.217 134 A C 2.132 179.853 177.584 0.229 0.000 1.181 134 A CA 1.724 53.852 52.037 0.152 0.000 0.623 134 A CB -1.522 17.560 19.000 0.137 0.000 0.818 134 A HN 0.776 nan 8.150 nan 0.000 0.443 135 W N 1.283 122.613 121.300 0.050 0.000 2.355 135 W HA -0.132 4.429 4.660 -0.164 0.000 0.309 135 W C 1.918 178.471 176.519 0.055 0.000 1.206 135 W CA 1.759 59.134 57.345 0.049 0.000 1.284 135 W CB -0.228 29.253 29.460 0.036 0.000 1.145 135 W HN 0.362 nan 8.180 nan 0.000 0.502 136 E N 0.258 120.460 120.200 0.003 0.000 2.058 136 E HA -0.229 4.024 4.350 -0.160 0.000 0.194 136 E C 1.813 178.393 176.600 -0.034 0.000 0.997 136 E CA 1.549 57.856 56.400 -0.154 0.000 0.801 136 E CB -0.986 28.641 29.700 -0.122 0.000 0.746 136 E HN 0.375 nan 8.360 nan 0.000 0.450 137 N N 1.046 119.769 118.700 0.038 0.000 2.104 137 N HA -0.167 4.477 4.740 -0.160 0.000 0.190 137 N C 2.160 177.809 175.510 0.232 0.000 1.024 137 N CA 1.306 54.453 53.050 0.163 0.000 0.853 137 N CB -0.410 38.158 38.487 0.134 0.000 1.008 137 N HN 0.339 nan 8.380 nan 0.000 0.424 138 I N 0.044 120.711 120.570 0.163 0.000 2.353 138 I HA -0.129 3.945 4.170 -0.160 0.000 0.248 138 I C 1.816 177.956 176.117 0.039 0.000 1.119 138 I CA 1.425 62.816 61.300 0.151 0.000 1.417 138 I CB -0.105 38.038 38.000 0.237 0.000 1.078 138 I HN -0.112 nan 8.210 nan 0.000 0.421 139 K N 0.021 120.411 120.400 -0.016 0.000 2.026 139 K HA -0.231 3.992 4.320 -0.160 0.000 0.208 139 K C 1.896 178.451 176.600 -0.075 0.000 1.048 139 K CA 2.181 58.411 56.287 -0.095 0.000 0.929 139 K CB -0.633 31.710 32.500 -0.262 0.000 0.713 139 K HN 0.593 nan 8.250 nan 0.000 0.439 140 W N 1.553 122.719 121.300 -0.224 0.000 2.338 140 W HA -0.217 4.346 4.660 -0.161 0.000 0.304 140 W C 1.933 178.226 176.519 -0.376 0.000 1.212 140 W CA 2.059 59.286 57.345 -0.197 0.000 1.264 140 W CB -0.308 29.087 29.460 -0.107 0.000 1.142 140 W HN 0.049 nan 8.180 nan 0.000 0.512 141 A N 0.041 122.470 122.820 -0.652 0.000 2.209 141 A HA 0.306 4.530 4.320 -0.160 0.000 0.212 141 A C 1.800 178.491 177.584 -1.489 0.000 1.158 141 A CA 1.316 52.362 52.037 -1.651 0.000 0.742 141 A CB -1.187 17.069 19.000 -1.239 0.000 0.790 141 A HN 1.070 nan 8.150 nan 0.000 0.472 142 G N -2.100 106.218 108.800 -0.804 0.000 2.132 142 G HA2 -0.263 3.601 3.960 -0.160 0.000 0.228 142 G HA3 -0.263 3.601 3.960 -0.160 0.000 0.228 142 G C 0.270 174.983 174.900 -0.311 0.000 1.000 142 G CA 0.279 45.062 45.100 -0.530 0.000 0.693 142 G HN 0.573 nan 8.290 nan 0.000 0.515 143 F N -0.313 119.560 119.950 -0.128 0.000 2.654 143 F HA 0.238 4.672 4.527 -0.155 0.000 0.303 143 F C 1.798 177.599 175.800 0.003 0.000 1.099 143 F CA -0.046 57.917 58.000 -0.061 0.000 1.270 143 F CB 0.580 39.545 39.000 -0.058 0.000 1.024 143 F HN 0.192 nan 8.300 nan 0.000 0.548 144 D N 1.403 121.903 120.400 0.166 0.000 2.221 144 D HA -0.218 4.326 4.640 -0.160 0.000 0.204 144 D C 1.929 178.315 176.300 0.143 0.000 0.982 144 D CA 1.798 55.902 54.000 0.173 0.000 0.857 144 D CB 0.011 40.900 40.800 0.148 0.000 0.934 144 D HN 0.371 nan 8.370 nan 0.000 0.475 145 D N -0.024 120.445 120.400 0.115 0.000 2.218 145 D HA -0.219 4.324 4.640 -0.160 0.000 0.204 145 D C 1.746 178.086 176.300 0.067 0.000 0.976 145 D CA 0.825 54.874 54.000 0.081 0.000 0.853 145 D CB -0.297 40.545 40.800 0.070 0.000 0.939 145 D HN 0.483 nan 8.370 nan 0.000 0.481 146 R N 0.193 120.741 120.500 0.080 0.000 2.446 146 R HA 0.305 4.549 4.340 -0.160 0.000 0.254 146 R C -0.021 176.309 176.300 0.050 0.000 0.918 146 R CA -0.202 55.922 56.100 0.039 0.000 1.069 146 R CB 0.649 30.946 30.300 -0.005 0.000 1.194 146 R HN -0.057 nan 8.270 nan 0.000 0.534 147 V N 1.605 121.570 119.914 0.086 0.000 2.513 147 V HA 0.418 4.442 4.120 -0.160 0.000 0.299 147 V C -0.502 175.645 176.094 0.088 0.000 1.035 147 V CA -0.508 61.848 62.300 0.093 0.000 0.889 147 V CB 1.924 33.824 31.823 0.128 0.000 0.988 147 V HN 0.154 nan 8.190 nan 0.000 0.440 148 T N 5.606 120.193 114.554 0.055 0.000 2.841 148 T HA 0.617 4.871 4.350 -0.160 0.000 0.285 148 T C -0.402 174.275 174.700 -0.039 0.000 0.991 148 T CA -0.199 61.901 62.100 -0.001 0.000 0.966 148 T CB 1.145 70.001 68.868 -0.019 0.000 0.962 148 T HN 0.380 nan 8.240 nan 0.000 0.438 149 I N 3.360 123.875 120.570 -0.093 0.000 2.331 149 I HA 0.362 4.436 4.170 -0.160 0.000 0.292 149 I C 0.326 176.320 176.117 -0.206 0.000 0.998 149 I CA -0.607 60.620 61.300 -0.122 0.000 1.267 149 I CB 1.036 38.981 38.000 -0.092 0.000 1.386 149 I HN 0.292 nan 8.210 nan 0.000 0.476 150 K N 5.991 126.240 120.400 -0.253 0.000 2.206 150 K HA 0.413 4.637 4.320 -0.160 0.000 0.264 150 K C -0.836 175.634 176.600 -0.217 0.000 0.967 150 K CA -0.881 55.215 56.287 -0.318 0.000 0.844 150 K CB 2.125 34.259 32.500 -0.609 0.000 1.099 150 K HN 0.344 nan 8.250 nan 0.000 0.441 151 L N 4.340 125.465 121.223 -0.164 0.000 2.375 151 L HA 0.248 4.492 4.340 -0.160 0.000 0.276 151 L C -0.757 176.069 176.870 -0.073 0.000 1.162 151 L CA 0.696 55.477 54.840 -0.098 0.000 0.991 151 L CB -0.476 41.528 42.059 -0.092 0.000 1.315 151 L HN 0.544 nan 8.230 nan 0.000 0.431 152 K N 1.944 122.327 120.400 -0.029 0.000 2.578 152 K HA 0.242 4.466 4.320 -0.160 0.000 0.269 152 K C -1.775 174.900 176.600 0.125 0.000 0.941 152 K CA -0.744 55.566 56.287 0.038 0.000 0.847 152 K CB 1.383 33.900 32.500 0.027 0.000 1.397 152 K HN 0.268 nan 8.250 nan 0.000 0.422 153 D N 4.025 124.470 120.400 0.074 0.000 2.347 153 D HA 0.121 4.664 4.640 -0.160 0.000 0.235 153 D C 0.710 176.988 176.300 -0.037 0.000 1.149 153 D CA -0.151 53.839 54.000 -0.017 0.000 0.850 153 D CB 1.035 41.818 40.800 -0.028 0.000 1.061 153 D HN 0.636 nan 8.370 nan 0.000 0.487 154 I N 4.127 124.592 120.570 -0.175 0.000 2.756 154 I HA -0.203 3.871 4.170 -0.160 0.000 0.262 154 I C 1.062 177.131 176.117 -0.080 0.000 1.225 154 I CA 0.560 61.668 61.300 -0.320 0.000 1.472 154 I CB 0.071 37.749 38.000 -0.537 0.000 1.094 154 I HN 0.512 nan 8.210 nan 0.000 0.454 155 Y N 0.332 120.634 120.300 0.004 0.000 2.483 155 Y HA -0.166 4.288 4.550 -0.160 0.000 0.291 155 Y C 2.154 178.132 175.900 0.129 0.000 1.143 155 Y CA -0.076 58.079 58.100 0.092 0.000 1.289 155 Y CB 0.009 38.507 38.460 0.064 0.000 0.983 155 Y HN 0.201 nan 8.280 nan 0.000 0.556 156 E N 0.120 120.399 120.200 0.132 0.000 2.442 156 E HA 0.183 4.437 4.350 -0.160 0.000 0.195 156 E C 0.971 177.436 176.600 -0.226 0.000 1.030 156 E CA 0.625 57.048 56.400 0.039 0.000 0.869 156 E CB 0.469 30.191 29.700 0.036 0.000 0.857 156 E HN 0.470 nan 8.360 nan 0.000 0.505 157 G N 0.354 108.846 108.800 -0.512 0.000 2.333 157 G HA2 0.132 3.996 3.960 -0.160 0.000 0.330 157 G HA3 0.132 3.996 3.960 -0.160 0.000 0.330 157 G C -1.390 173.250 174.900 -0.432 0.000 1.465 157 G CA -0.998 43.585 45.100 -0.861 0.000 0.996 157 G HN 0.009 nan 8.290 nan 0.000 0.655 158 I N 0.699 121.080 120.570 -0.315 0.000 2.382 158 I HA 0.309 4.382 4.170 -0.160 0.000 0.286 158 I C 1.154 177.272 176.117 0.002 0.000 1.002 158 I CA -0.603 60.618 61.300 -0.131 0.000 1.135 158 I CB 1.957 39.890 38.000 -0.111 0.000 1.288 158 I HN 0.763 nan 8.210 nan 0.000 0.448 159 E N 3.818 124.088 120.200 0.117 0.000 2.106 159 E HA -0.101 4.153 4.350 -0.160 0.000 0.192 159 E C 0.177 176.840 176.600 0.105 0.000 0.984 159 E CA 1.253 57.714 56.400 0.101 0.000 0.806 159 E CB 0.228 30.001 29.700 0.122 0.000 0.750 159 E HN 0.514 nan 8.360 nan 0.000 0.458 160 E N 0.852 121.130 120.200 0.130 0.000 2.398 160 E HA 0.191 4.444 4.350 -0.160 0.000 0.263 160 E C -0.472 176.181 176.600 0.089 0.000 1.046 160 E CA 0.449 56.936 56.400 0.145 0.000 0.908 160 E CB 0.827 30.578 29.700 0.086 0.000 0.963 160 E HN 0.146 nan 8.360 nan 0.000 0.431 161 E N 1.092 121.386 120.200 0.156 0.000 2.336 161 E HA 0.331 4.585 4.350 -0.160 0.000 0.267 161 E C -0.868 175.822 176.600 0.151 0.000 0.906 161 E CA -0.949 55.519 56.400 0.114 0.000 0.781 161 E CB 1.323 31.085 29.700 0.103 0.000 1.261 161 E HN 0.473 nan 8.360 nan 0.000 0.436 162 N N -0.242 118.512 118.700 0.090 0.000 2.725 162 N HA -0.198 4.446 4.740 -0.160 0.000 0.251 162 N C -0.397 175.181 175.510 0.113 0.000 1.031 162 N CA 0.528 53.635 53.050 0.095 0.000 0.720 162 N CB -1.281 37.277 38.487 0.118 0.000 0.930 162 N HN 0.267 nan 8.380 nan 0.000 0.543 163 V N -2.436 117.457 119.914 -0.034 0.000 2.785 163 V HA 0.229 4.252 4.120 -0.160 0.000 0.300 163 V C 1.125 177.148 176.094 -0.118 0.000 1.062 163 V CA -0.142 62.030 62.300 -0.212 0.000 1.029 163 V CB 1.573 33.036 31.823 -0.600 0.000 1.024 163 V HN 0.131 nan 8.190 nan 0.000 0.477 164 D N 1.521 121.843 120.400 -0.129 0.000 2.149 164 D HA 0.034 4.578 4.640 -0.160 0.000 0.201 164 D C 0.200 176.149 176.300 -0.586 0.000 0.972 164 D CA 1.596 55.398 54.000 -0.329 0.000 0.835 164 D CB 0.041 40.648 40.800 -0.321 0.000 0.966 164 D HN 0.784 nan 8.370 nan 0.000 0.476 165 H N -0.968 118.146 119.070 0.074 0.000 3.038 165 H HA 0.351 4.811 4.556 -0.161 0.000 0.362 165 H C -0.993 174.343 175.328 0.013 0.000 1.167 165 H CA -0.531 55.582 56.048 0.109 0.000 1.197 165 H CB 1.903 31.738 29.762 0.123 0.000 1.840 165 H HN -0.276 nan 8.280 nan 0.000 0.540 166 V N 4.574 124.569 119.914 0.135 0.000 2.409 166 V HA 0.377 4.401 4.120 -0.160 0.000 0.291 166 V C 0.113 176.125 176.094 -0.136 0.000 1.020 166 V CA -0.439 61.861 62.300 0.001 0.000 0.848 166 V CB 1.435 33.285 31.823 0.045 0.000 0.990 166 V HN 0.514 nan 8.190 nan 0.000 0.430 167 I N 6.429 126.914 120.570 -0.142 0.000 2.439 167 I HA 0.496 4.569 4.170 -0.160 0.000 0.285 167 I C -0.814 175.184 176.117 -0.198 0.000 1.021 167 I CA -0.296 60.887 61.300 -0.195 0.000 1.091 167 I CB 1.679 39.612 38.000 -0.113 0.000 1.242 167 I HN 0.342 nan 8.210 nan 0.000 0.439 168 L N 5.593 126.659 121.223 -0.262 0.000 2.362 168 L HA 0.563 4.806 4.340 -0.160 0.000 0.275 168 L C -0.920 175.901 176.870 -0.081 0.000 0.998 168 L CA -0.519 54.219 54.840 -0.171 0.000 0.820 168 L CB 1.983 43.918 42.059 -0.208 0.000 1.270 168 L HN 0.476 nan 8.230 nan 0.000 0.415 169 D N 4.379 124.761 120.400 -0.030 0.000 2.363 169 D HA 0.528 5.072 4.640 -0.160 0.000 0.258 169 D C -1.327 175.006 176.300 0.054 0.000 1.259 169 D CA -0.004 54.026 54.000 0.050 0.000 0.921 169 D CB 0.678 41.452 40.800 -0.043 0.000 1.201 169 D HN 0.304 nan 8.370 nan 0.000 0.524 170 L N 3.362 124.636 121.223 0.085 0.000 2.434 170 L HA 0.406 4.650 4.340 -0.160 0.000 0.260 170 L C -1.612 175.344 176.870 0.143 0.000 0.983 170 L CA -2.050 52.852 54.840 0.104 0.000 0.820 170 L CB 2.651 44.790 42.059 0.133 0.000 1.361 170 L HN 0.057 nan 8.230 nan 0.000 0.410 171 P HA -0.091 nan 4.420 nan 0.000 0.218 171 P C -0.307 177.072 177.300 0.131 0.000 1.149 171 P CA 1.233 64.419 63.100 0.144 0.000 0.817 171 P CB 0.305 32.093 31.700 0.146 0.000 0.785 172 Q N -0.912 119.003 119.800 0.191 0.000 2.943 172 Q HA 0.170 4.414 4.340 -0.160 0.000 0.327 172 Q C -1.908 174.130 176.000 0.064 0.000 0.937 172 Q CA -1.514 54.318 55.803 0.048 0.000 0.914 172 Q CB 1.062 29.710 28.738 -0.150 0.000 1.339 172 Q HN 0.232 nan 8.270 nan 0.000 0.417 173 P HA -0.237 nan 4.420 nan 0.000 0.222 173 P C 1.028 178.406 177.300 0.129 0.000 1.147 173 P CA 1.208 64.409 63.100 0.168 0.000 0.790 173 P CB 0.346 32.138 31.700 0.152 0.000 0.780 174 E N 1.529 121.733 120.200 0.006 0.000 2.209 174 E HA -0.197 4.057 4.350 -0.160 0.000 0.196 174 E C 1.558 178.059 176.600 -0.165 0.000 0.993 174 E CA 1.019 57.364 56.400 -0.093 0.000 0.819 174 E CB -0.924 28.721 29.700 -0.091 0.000 0.745 174 E HN 0.310 nan 8.360 nan 0.000 0.477 175 R N 0.591 120.971 120.500 -0.201 0.000 2.323 175 R HA 0.094 4.338 4.340 -0.160 0.000 0.198 175 R C 1.423 177.657 176.300 -0.109 0.000 0.988 175 R CA 0.483 56.417 56.100 -0.277 0.000 1.041 175 R CB 0.233 30.132 30.300 -0.668 0.000 0.926 175 R HN 0.070 nan 8.270 nan 0.000 0.476 176 V N -1.142 118.767 119.914 -0.009 0.000 3.645 176 V HA -0.003 4.021 4.120 -0.160 0.000 0.275 176 V C 1.840 177.900 176.094 -0.057 0.000 1.356 176 V CA 0.265 62.626 62.300 0.101 0.000 1.051 176 V CB 0.927 32.908 31.823 0.264 0.000 0.828 176 V HN 0.002 nan 8.190 nan 0.000 0.441 177 V N 0.802 120.523 119.914 -0.321 0.000 2.287 177 V HA -0.308 3.716 4.120 -0.160 0.000 0.248 177 V C 2.457 178.132 176.094 -0.699 0.000 1.053 177 V CA 2.730 64.616 62.300 -0.690 0.000 1.027 177 V CB -0.348 30.928 31.823 -0.911 0.000 0.646 177 V HN 0.681 nan 8.190 nan 0.000 0.447 178 E N -0.808 118.866 120.200 -0.876 0.000 2.051 178 E HA -0.252 4.002 4.350 -0.160 0.000 0.192 178 E C 2.284 178.685 176.600 -0.332 0.000 0.991 178 E CA 1.437 57.375 56.400 -0.770 0.000 0.799 178 E CB -0.102 29.266 29.700 -0.553 0.000 0.748 178 E HN 0.710 nan 8.360 nan 0.000 0.449 179 H N -0.118 118.862 119.070 -0.150 0.000 2.352 179 H HA -0.098 4.362 4.556 -0.160 0.000 0.299 179 H C 2.020 177.329 175.328 -0.031 0.000 1.097 179 H CA 1.427 57.435 56.048 -0.065 0.000 1.311 179 H CB -0.703 29.032 29.762 -0.046 0.000 1.377 179 H HN 0.337 nan 8.280 nan 0.000 0.504 180 A N 1.247 124.141 122.820 0.123 0.000 1.902 180 A HA -0.069 4.155 4.320 -0.160 0.000 0.217 180 A C 2.725 180.392 177.584 0.138 0.000 1.181 180 A CA 1.786 53.933 52.037 0.183 0.000 0.623 180 A CB -0.861 18.389 19.000 0.416 0.000 0.818 180 A HN 0.445 nan 8.150 nan 0.000 0.443 181 A N -0.166 122.685 122.820 0.051 0.000 1.940 181 A HA -0.199 4.025 4.320 -0.160 0.000 0.219 181 A C 2.139 179.716 177.584 -0.011 0.000 1.176 181 A CA 2.088 54.080 52.037 -0.076 0.000 0.631 181 A CB -0.420 18.449 19.000 -0.219 0.000 0.814 181 A HN 0.589 nan 8.150 nan 0.000 0.446 182 K N -0.546 119.868 120.400 0.022 0.000 2.062 182 K HA 0.051 4.275 4.320 -0.160 0.000 0.205 182 K C 2.093 178.718 176.600 0.042 0.000 1.051 182 K CA 1.052 57.370 56.287 0.051 0.000 0.941 182 K CB -0.288 32.255 32.500 0.072 0.000 0.719 182 K HN 0.330 nan 8.250 nan 0.000 0.440 183 A N 1.311 124.156 122.820 0.042 0.000 1.968 183 A HA 0.073 4.297 4.320 -0.160 0.000 0.217 183 A C 0.992 178.578 177.584 0.005 0.000 1.169 183 A CA 0.435 52.485 52.037 0.022 0.000 0.638 183 A CB -0.302 18.702 19.000 0.007 0.000 0.812 183 A HN 0.258 nan 8.150 nan 0.000 0.446 184 L N 1.421 122.654 121.223 0.017 0.000 2.416 184 L HA 0.131 4.374 4.340 -0.160 0.000 0.272 184 L C 0.677 177.539 176.870 -0.013 0.000 1.161 184 L CA -0.587 54.257 54.840 0.005 0.000 0.845 184 L CB 0.849 42.937 42.059 0.048 0.000 1.119 184 L HN 0.422 nan 8.230 nan 0.000 0.464 185 K N 3.006 123.395 120.400 -0.018 0.000 2.230 185 K HA 0.300 4.524 4.320 -0.160 0.000 0.253 185 K C -2.503 174.072 176.600 -0.041 0.000 1.008 185 K CA -1.777 54.500 56.287 -0.017 0.000 0.910 185 K CB -0.328 32.172 32.500 0.001 0.000 0.994 185 K HN 0.186 nan 8.250 nan 0.000 0.495 186 P HA -0.079 nan 4.420 nan 0.000 0.258 186 P C 0.537 177.802 177.300 -0.058 0.000 1.172 186 P CA 1.481 64.546 63.100 -0.059 0.000 0.762 186 P CB 0.202 31.876 31.700 -0.044 0.000 0.764 187 G N 2.237 110.983 108.800 -0.091 0.000 2.176 187 G HA2 -0.171 3.693 3.960 -0.160 0.000 0.253 187 G HA3 -0.171 3.693 3.960 -0.160 0.000 0.253 187 G C 0.629 175.448 174.900 -0.134 0.000 0.979 187 G CA -0.212 44.823 45.100 -0.108 0.000 0.641 187 G HN 0.876 nan 8.290 nan 0.000 0.530 188 G N -0.588 108.155 108.800 -0.095 0.000 2.606 188 G HA2 0.528 4.392 3.960 -0.160 0.000 0.252 188 G HA3 0.528 4.392 3.960 -0.160 0.000 0.252 188 G C -0.415 174.477 174.900 -0.013 0.000 1.206 188 G CA -0.506 44.564 45.100 -0.050 0.000 0.861 188 G HN 0.275 nan 8.290 nan 0.000 0.561 189 F N -0.398 119.702 119.950 0.251 0.000 2.421 189 F HA 0.418 4.846 4.527 -0.165 0.000 0.337 189 F C 0.006 176.027 175.800 0.367 0.000 1.105 189 F CA -0.603 57.632 58.000 0.392 0.000 1.049 189 F CB 1.903 41.197 39.000 0.491 0.000 1.139 189 F HN 0.386 nan 8.300 nan 0.000 0.479 190 F N 4.203 124.375 119.950 0.370 0.000 2.411 190 F HA 0.668 5.098 4.527 -0.162 0.000 0.350 190 F C -0.980 174.892 175.800 0.120 0.000 1.114 190 F CA -0.609 57.498 58.000 0.178 0.000 1.135 190 F CB 0.601 39.588 39.000 -0.021 0.000 1.120 190 F HN 0.110 nan 8.300 nan 0.000 0.495 191 V N 5.204 124.839 119.914 -0.465 0.000 2.686 191 V HA 0.828 4.852 4.120 -0.160 0.000 0.306 191 V C -0.745 174.953 176.094 -0.661 0.000 1.065 191 V CA -0.767 61.234 62.300 -0.497 0.000 0.894 191 V CB 1.369 32.943 31.823 -0.416 0.000 1.004 191 V HN 1.009 nan 8.190 nan 0.000 0.424 192 A N 3.704 126.235 122.820 -0.481 0.000 2.398 192 A HA 0.788 5.012 4.320 -0.160 0.000 0.301 192 A C -1.682 175.828 177.584 -0.123 0.000 1.041 192 A CA -0.554 51.306 52.037 -0.296 0.000 0.711 192 A CB 1.336 20.221 19.000 -0.191 0.000 1.240 192 A HN 1.010 nan 8.150 nan 0.000 0.420 193 Y N 2.405 122.594 120.300 -0.184 0.000 2.328 193 Y HA 0.602 5.056 4.550 -0.160 0.000 0.337 193 Y C 0.108 175.983 175.900 -0.041 0.000 1.008 193 Y CA 0.198 58.225 58.100 -0.121 0.000 1.129 193 Y CB 1.594 39.965 38.460 -0.148 0.000 1.185 193 Y HN 0.761 nan 8.280 nan 0.000 0.476 194 T N 4.692 118.986 114.554 -0.433 0.000 3.031 194 T HA 0.312 4.565 4.350 -0.160 0.000 0.305 194 T C -2.629 171.907 174.700 -0.274 0.000 0.985 194 T CA -1.999 59.958 62.100 -0.238 0.000 1.008 194 T CB 1.917 70.776 68.868 -0.015 0.000 1.005 194 T HN 0.346 nan 8.240 nan 0.000 0.444 195 P HA 0.053 nan 4.420 nan 0.000 0.218 195 P C 0.116 177.536 177.300 0.200 0.000 1.148 195 P CA 0.403 63.459 63.100 -0.074 0.000 0.822 195 P CB 0.076 31.771 31.700 -0.008 0.000 0.784 196 C N -0.661 118.742 119.300 0.172 0.000 2.366 196 C HA 0.277 4.641 4.460 -0.160 0.000 0.345 196 C C 2.190 177.286 174.990 0.176 0.000 1.209 196 C CA -0.018 59.104 59.018 0.173 0.000 2.050 196 C CB 0.952 28.739 27.740 0.078 0.000 2.359 196 C HN 0.249 nan 8.230 nan 0.000 0.527 197 S N 1.765 117.527 115.700 0.103 0.000 2.447 197 S HA -0.139 4.235 4.470 -0.160 0.000 0.233 197 S C 1.059 175.601 174.600 -0.096 0.000 1.006 197 S CA 1.428 59.546 58.200 -0.136 0.000 0.957 197 S CB -0.601 62.490 63.200 -0.182 0.000 0.773 197 S HN 0.829 nan 8.310 nan 0.000 0.507 198 N N 2.363 121.045 118.700 -0.031 0.000 2.120 198 N HA -0.087 4.557 4.740 -0.160 0.000 0.188 198 N C 1.906 177.407 175.510 -0.014 0.000 1.024 198 N CA 1.620 54.656 53.050 -0.023 0.000 0.852 198 N CB -0.461 38.024 38.487 -0.004 0.000 1.003 198 N HN 0.579 nan 8.380 nan 0.000 0.424 199 Q N 0.099 119.902 119.800 0.005 0.000 2.084 199 Q HA -0.063 4.181 4.340 -0.160 0.000 0.202 199 Q C 1.940 177.950 176.000 0.017 0.000 0.978 199 Q CA 1.149 56.963 55.803 0.018 0.000 0.844 199 Q CB -0.084 28.676 28.738 0.036 0.000 0.898 199 Q HN 0.223 nan 8.270 nan 0.000 0.426 200 V N 0.822 120.727 119.914 -0.015 0.000 2.343 200 V HA -0.289 3.734 4.120 -0.160 0.000 0.247 200 V C 2.158 178.267 176.094 0.025 0.000 1.051 200 V CA 1.769 64.065 62.300 -0.007 0.000 1.036 200 V CB -0.498 31.209 31.823 -0.193 0.000 0.654 200 V HN 0.403 nan 8.190 nan 0.000 0.451 201 M N -0.703 118.869 119.600 -0.045 0.000 2.086 201 M HA -0.167 4.217 4.480 -0.160 0.000 0.261 201 M C 2.479 178.793 176.300 0.023 0.000 1.067 201 M CA 1.912 57.194 55.300 -0.031 0.000 1.116 201 M CB -0.538 32.029 32.600 -0.054 0.000 1.348 201 M HN 0.150 nan 8.290 nan 0.000 0.407 202 R N 0.192 120.698 120.500 0.011 0.000 2.091 202 R HA -0.165 4.079 4.340 -0.160 0.000 0.238 202 R C 2.211 178.520 176.300 0.014 0.000 1.136 202 R CA 1.302 57.407 56.100 0.007 0.000 0.959 202 R CB -0.711 29.586 30.300 -0.006 0.000 0.856 202 R HN 0.236 nan 8.270 nan 0.000 0.437 203 L N 0.491 121.733 121.223 0.032 0.000 2.012 203 L HA -0.210 4.034 4.340 -0.160 0.000 0.210 203 L C 2.108 178.970 176.870 -0.013 0.000 1.073 203 L CA 1.914 56.761 54.840 0.012 0.000 0.748 203 L CB -0.693 41.398 42.059 0.053 0.000 0.891 203 L HN 0.254 nan 8.230 nan 0.000 0.431 204 H N -0.770 118.277 119.070 -0.039 0.000 2.387 204 H HA -0.194 4.267 4.556 -0.159 0.000 0.299 204 H C 2.088 177.400 175.328 -0.027 0.000 1.090 204 H CA 1.649 57.676 56.048 -0.034 0.000 1.332 204 H CB 0.205 29.951 29.762 -0.026 0.000 1.386 204 H HN 0.583 nan 8.280 nan 0.000 0.516 205 E N 1.259 121.510 120.200 0.085 0.000 2.077 205 E HA -0.208 4.046 4.350 -0.160 0.000 0.193 205 E C 2.241 178.856 176.600 0.026 0.000 0.989 205 E CA 1.286 57.712 56.400 0.043 0.000 0.800 205 E CB 0.141 29.856 29.700 0.025 0.000 0.746 205 E HN 0.082 nan 8.360 nan 0.000 0.452 206 K N 0.728 121.129 120.400 0.001 0.000 2.057 206 K HA -0.091 4.133 4.320 -0.160 0.000 0.207 206 K C 2.100 178.719 176.600 0.031 0.000 1.049 206 K CA 1.284 57.577 56.287 0.011 0.000 0.931 206 K CB -0.382 32.073 32.500 -0.075 0.000 0.714 206 K HN 0.215 nan 8.250 nan 0.000 0.440 207 L N 0.283 121.443 121.223 -0.105 0.000 2.131 207 L HA -0.139 4.105 4.340 -0.160 0.000 0.210 207 L C 2.488 179.377 176.870 0.032 0.000 1.092 207 L CA 1.263 56.018 54.840 -0.141 0.000 0.759 207 L CB -0.339 41.513 42.059 -0.344 0.000 0.903 207 L HN 0.161 nan 8.230 nan 0.000 0.435 208 R N -0.075 120.446 120.500 0.035 0.000 2.081 208 R HA -0.210 4.034 4.340 -0.160 0.000 0.235 208 R C 2.200 178.536 176.300 0.060 0.000 1.131 208 R CA 1.564 57.700 56.100 0.059 0.000 0.960 208 R CB -0.382 29.947 30.300 0.050 0.000 0.856 208 R HN 0.421 nan 8.270 nan 0.000 0.436 209 E N 0.341 120.574 120.200 0.056 0.000 2.130 209 E HA -0.189 4.064 4.350 -0.160 0.000 0.196 209 E C 0.350 176.877 176.600 -0.123 0.000 0.998 209 E CA 1.161 57.545 56.400 -0.027 0.000 0.806 209 E CB 0.034 29.730 29.700 -0.008 0.000 0.738 209 E HN 0.228 nan 8.360 nan 0.000 0.459 210 F N 1.024 120.987 119.950 0.022 0.000 2.798 210 F HA 0.181 4.613 4.527 -0.159 0.000 0.291 210 F C 1.440 177.409 175.800 0.281 0.000 1.174 210 F CA -0.085 57.989 58.000 0.122 0.000 1.392 210 F CB 0.331 39.341 39.000 0.016 0.000 0.966 210 F HN 0.012 nan 8.300 nan 0.000 0.509 211 K N -1.203 119.351 120.400 0.257 0.000 2.362 211 K HA -0.128 4.096 4.320 -0.160 0.000 0.200 211 K C 0.470 177.174 176.600 0.173 0.000 1.046 211 K CA 1.505 57.916 56.287 0.208 0.000 0.952 211 K CB -0.101 32.465 32.500 0.109 0.000 0.753 211 K HN 0.064 nan 8.250 nan 0.000 0.466 212 D N -0.116 120.381 120.400 0.160 0.000 2.349 212 D HA -0.012 4.531 4.640 -0.160 0.000 0.224 212 D C 0.329 176.518 176.300 -0.185 0.000 1.029 212 D CA 0.631 54.605 54.000 -0.043 0.000 0.879 212 D CB 0.086 40.780 40.800 -0.177 0.000 0.906 212 D HN 0.419 nan 8.370 nan 0.000 0.528 213 Y N -1.818 118.472 120.300 -0.015 0.000 2.430 213 Y HA 0.277 4.730 4.550 -0.162 0.000 0.254 213 Y C 0.121 175.718 175.900 -0.505 0.000 1.088 213 Y CA -0.279 57.681 58.100 -0.235 0.000 1.267 213 Y CB 0.704 39.039 38.460 -0.207 0.000 1.204 213 Y HN -0.228 nan 8.280 nan 0.000 0.515 214 F N -0.396 119.635 119.950 0.134 0.000 2.599 214 F HA 0.478 4.908 4.527 -0.162 0.000 0.311 214 F C -0.036 175.778 175.800 0.023 0.000 1.076 214 F CA -1.454 56.574 58.000 0.047 0.000 0.937 214 F CB 1.398 40.410 39.000 0.019 0.000 1.282 214 F HN -0.315 nan 8.300 nan 0.000 0.460 215 M N 1.050 120.766 119.600 0.195 0.000 2.103 215 M HA 0.183 4.567 4.480 -0.160 0.000 0.291 215 M C 0.282 176.667 176.300 0.142 0.000 1.216 215 M CA -0.296 55.077 55.300 0.123 0.000 1.132 215 M CB 0.354 32.998 32.600 0.074 0.000 1.396 215 M HN 0.445 nan 8.290 nan 0.000 0.479 216 K N 1.994 122.459 120.400 0.109 0.000 2.472 216 K HA 0.088 4.312 4.320 -0.160 0.000 0.280 216 K C -2.307 174.369 176.600 0.126 0.000 1.028 216 K CA -1.047 55.304 56.287 0.107 0.000 1.045 216 K CB 0.057 32.613 32.500 0.094 0.000 0.902 216 K HN 0.204 nan 8.250 nan 0.000 0.478 217 P HA 0.146 nan 4.420 nan 0.000 0.274 217 P C -1.237 176.192 177.300 0.215 0.000 1.237 217 P CA -0.298 62.860 63.100 0.097 0.000 0.793 217 P CB 0.687 32.286 31.700 -0.168 0.000 0.977 218 R N -0.204 120.475 120.500 0.298 0.000 2.575 218 R HA 0.653 4.896 4.340 -0.160 0.000 0.293 218 R C -1.370 175.182 176.300 0.420 0.000 0.983 218 R CA -0.326 55.971 56.100 0.330 0.000 0.887 218 R CB 1.117 31.578 30.300 0.268 0.000 1.184 218 R HN 0.326 nan 8.270 nan 0.000 0.445 219 T N 6.061 120.827 114.554 0.352 0.000 2.824 219 T HA 0.532 4.786 4.350 -0.160 0.000 0.282 219 T C -0.321 174.551 174.700 0.287 0.000 0.993 219 T CA -0.594 61.703 62.100 0.327 0.000 0.967 219 T CB 0.673 69.687 68.868 0.244 0.000 0.960 219 T HN 0.616 nan 8.240 nan 0.000 0.441 220 I N 1.034 121.802 120.570 0.329 0.000 3.108 220 I HA 0.795 4.869 4.170 -0.160 0.000 0.312 220 I C -1.227 175.044 176.117 0.256 0.000 1.095 220 I CA -1.173 60.292 61.300 0.275 0.000 1.000 220 I CB 2.595 40.755 38.000 0.267 0.000 1.229 220 I HN 0.523 nan 8.210 nan 0.000 0.454 221 N N 2.345 121.150 118.700 0.175 0.000 2.242 221 N HA 0.504 5.148 4.740 -0.160 0.000 0.292 221 N C -1.680 173.823 175.510 -0.011 0.000 1.125 221 N CA -0.656 52.421 53.050 0.046 0.000 0.783 221 N CB 2.752 41.214 38.487 -0.042 0.000 1.558 221 N HN 0.664 nan 8.380 nan 0.000 0.472 222 V N 1.108 120.973 119.914 -0.082 0.000 2.555 222 V HA 0.644 4.668 4.120 -0.160 0.000 0.302 222 V C -1.432 174.560 176.094 -0.170 0.000 1.038 222 V CA -0.605 61.629 62.300 -0.110 0.000 0.887 222 V CB 1.163 32.911 31.823 -0.124 0.000 0.991 222 V HN 0.590 nan 8.190 nan 0.000 0.434 223 L N 6.434 127.528 121.223 -0.215 0.000 2.362 223 L HA 0.669 4.913 4.340 -0.160 0.000 0.275 223 L C -0.440 176.135 176.870 -0.492 0.000 0.998 223 L CA -0.281 54.327 54.840 -0.386 0.000 0.820 223 L CB 2.199 43.958 42.059 -0.499 0.000 1.270 223 L HN 0.515 nan 8.230 nan 0.000 0.415 224 V N 3.659 123.277 119.914 -0.492 0.000 2.378 224 V HA 0.438 4.462 4.120 -0.160 0.000 0.288 224 V C -0.461 175.368 176.094 -0.442 0.000 1.016 224 V CA -0.561 61.515 62.300 -0.373 0.000 0.840 224 V CB 1.123 32.834 31.823 -0.186 0.000 0.994 224 V HN 0.398 nan 8.190 nan 0.000 0.431 225 F N 2.226 122.165 119.950 -0.017 0.000 2.404 225 F HA 0.399 4.831 4.527 -0.159 0.000 0.345 225 F C 0.665 176.457 175.800 -0.013 0.000 1.110 225 F CA -0.449 57.542 58.000 -0.015 0.000 1.130 225 F CB 0.943 39.938 39.000 -0.010 0.000 1.129 225 F HN 0.457 nan 8.300 nan 0.000 0.500 226 D N 2.381 122.879 120.400 0.164 0.000 2.302 226 D HA 0.184 4.727 4.640 -0.160 0.000 0.248 226 D C -0.452 175.902 176.300 0.091 0.000 1.094 226 D CA -0.195 53.861 54.000 0.094 0.000 0.897 226 D CB 0.752 41.584 40.800 0.053 0.000 1.200 226 D HN 0.302 nan 8.370 nan 0.000 0.429 227 Q N 1.598 121.434 119.800 0.060 0.000 2.245 227 Q HA 0.287 4.531 4.340 -0.160 0.000 0.256 227 Q C -0.598 175.416 176.000 0.023 0.000 0.942 227 Q CA -0.375 55.451 55.803 0.037 0.000 0.896 227 Q CB 1.816 30.572 28.738 0.030 0.000 1.272 227 Q HN 0.486 nan 8.270 nan 0.000 0.442 228 E N 1.615 121.824 120.200 0.014 0.000 2.109 228 E HA 0.360 4.614 4.350 -0.160 0.000 0.278 228 E C -1.145 175.458 176.600 0.005 0.000 0.954 228 E CA -0.438 55.967 56.400 0.009 0.000 0.779 228 E CB 1.140 30.843 29.700 0.005 0.000 1.093 228 E HN 0.224 nan 8.360 nan 0.000 0.401 229 V N 5.614 125.531 119.914 0.005 0.000 2.325 229 V HA 0.310 4.334 4.120 -0.160 0.000 0.280 229 V C -0.195 175.899 176.094 0.002 0.000 1.016 229 V CA -0.720 61.581 62.300 0.003 0.000 0.818 229 V CB 1.028 32.854 31.823 0.005 0.000 1.019 229 V HN 0.547 nan 8.190 nan 0.000 0.434 230 K N 2.172 122.572 120.400 0.000 0.000 2.238 230 K HA 0.493 4.717 4.320 -0.160 0.000 0.239 230 K C 0.975 177.574 176.600 -0.001 0.000 0.987 230 K CA -0.932 55.355 56.287 -0.000 0.000 0.857 230 K CB 2.202 34.701 32.500 -0.001 0.000 1.154 230 K HN 0.353 nan 8.250 nan 0.000 0.439 231 K N 1.040 121.439 120.400 -0.001 0.000 2.089 231 K HA -0.208 4.016 4.320 -0.160 0.000 0.210 231 K C 0.644 177.243 176.600 -0.001 0.000 1.048 231 K CA 1.763 58.049 56.287 -0.001 0.000 0.926 231 K CB 0.252 32.752 32.500 -0.001 0.000 0.714 231 K HN 0.425 nan 8.250 nan 0.000 0.448 232 E N -0.930 119.269 120.200 -0.002 0.000 2.481 232 E HA 0.052 4.306 4.350 -0.160 0.000 0.198 232 E C -0.537 176.061 176.600 -0.003 0.000 1.027 232 E CA 0.046 56.445 56.400 -0.002 0.000 0.900 232 E CB 0.525 30.224 29.700 -0.002 0.000 0.993 232 E HN 0.207 nan 8.360 nan 0.000 0.482 233 C N 1.226 120.524 119.300 -0.003 0.000 2.928 233 C HA 0.496 4.860 4.460 -0.160 0.000 0.396 233 C C -0.885 174.102 174.990 -0.005 0.000 1.052 233 C CA -0.764 58.251 59.018 -0.005 0.000 1.251 233 C CB -0.251 27.486 27.740 -0.005 0.000 1.684 233 C HN 0.263 nan 8.230 nan 0.000 0.501 234 M N 7.546 127.143 119.600 -0.006 0.000 2.268 234 M HA 0.764 5.148 4.480 -0.160 0.000 0.344 234 M C -0.397 175.896 176.300 -0.012 0.000 1.106 234 M CA 0.005 55.302 55.300 -0.006 0.000 1.010 234 M CB 0.802 33.400 32.600 -0.005 0.000 1.649 234 M HN 0.886 nan 8.290 nan 0.000 0.443 235 R N 3.539 124.031 120.500 -0.012 0.000 2.690 235 R HA 0.660 4.904 4.340 -0.160 0.000 0.269 235 R C -3.365 172.923 176.300 -0.020 0.000 1.037 235 R CA -1.711 54.375 56.100 -0.022 0.000 0.877 235 R CB 0.378 30.664 30.300 -0.023 0.000 1.255 235 R HN 0.303 nan 8.270 nan 0.000 0.467 236 P HA 0.039 nan 4.420 nan 0.000 0.268 236 P C -0.714 176.584 177.300 -0.004 0.000 1.208 236 P CA -0.435 62.649 63.100 -0.027 0.000 0.777 236 P CB 0.514 32.153 31.700 -0.100 0.000 0.875 237 R N 1.332 121.849 120.500 0.027 0.000 2.640 237 R HA 0.048 4.292 4.340 -0.160 0.000 0.270 237 R C 1.193 177.510 176.300 0.028 0.000 1.024 237 R CA 0.972 57.090 56.100 0.030 0.000 1.085 237 R CB -0.765 29.563 30.300 0.046 0.000 0.963 237 R HN 0.466 nan 8.270 nan 0.000 0.426 238 T N 1.511 116.076 114.554 0.018 0.000 2.746 238 T HA -0.070 4.184 4.350 -0.160 0.000 0.267 238 T C 0.262 174.978 174.700 0.027 0.000 1.039 238 T CA 1.807 63.914 62.100 0.012 0.000 1.142 238 T CB 0.001 68.873 68.868 0.007 0.000 0.866 238 T HN 0.597 nan 8.240 nan 0.000 0.444 239 T N 1.276 115.852 114.554 0.035 0.000 2.888 239 T HA 0.744 4.998 4.350 -0.160 0.000 0.284 239 T C -0.658 174.079 174.700 0.062 0.000 1.017 239 T CA -0.695 61.431 62.100 0.042 0.000 1.022 239 T CB 1.835 70.717 68.868 0.024 0.000 1.013 239 T HN 0.282 nan 8.240 nan 0.000 0.465 240 A N 1.861 124.722 122.820 0.069 0.000 2.556 240 A HA 0.721 4.945 4.320 -0.160 0.000 0.294 240 A C -1.012 176.570 177.584 -0.004 0.000 1.091 240 A CA -0.758 51.310 52.037 0.052 0.000 0.704 240 A CB 1.165 20.250 19.000 0.142 0.000 1.300 240 A HN 0.842 nan 8.150 nan 0.000 0.406 241 L N 2.752 123.935 121.223 -0.066 0.000 2.456 241 L HA 0.205 4.449 4.340 -0.160 0.000 0.277 241 L C 0.086 176.880 176.870 -0.128 0.000 1.124 241 L CA 0.112 54.884 54.840 -0.113 0.000 0.880 241 L CB 0.929 42.873 42.059 -0.193 0.000 1.192 241 L HN 0.596 nan 8.230 nan 0.000 0.463 242 V N 4.797 124.668 119.914 -0.071 0.000 3.621 242 V HA 0.141 4.165 4.120 -0.160 0.000 0.263 242 V C 0.268 176.352 176.094 -0.016 0.000 1.272 242 V CA 0.128 62.398 62.300 -0.050 0.000 1.080 242 V CB -0.008 31.827 31.823 0.020 0.000 0.816 242 V HN 0.703 nan 8.190 nan 0.000 0.451 243 H N -0.825 118.162 119.070 -0.139 0.000 2.947 243 H HA 0.328 4.788 4.556 -0.160 0.000 0.354 243 H C 0.247 175.485 175.328 -0.150 0.000 1.085 243 H CA 0.678 56.621 56.048 -0.173 0.000 1.253 243 H CB 2.547 32.205 29.762 -0.173 0.000 1.757 243 H HN 0.231 nan 8.280 nan 0.000 0.523 244 T N 1.318 115.439 114.554 -0.722 0.000 3.330 244 T HA 0.407 4.660 4.350 -0.160 0.000 0.240 244 T C 0.842 175.109 174.700 -0.722 0.000 0.988 244 T CA 0.303 62.145 62.100 -0.430 0.000 1.253 244 T CB 0.781 69.605 68.868 -0.073 0.000 1.163 244 T HN 0.591 nan 8.240 nan 0.000 0.382 245 G N -0.387 107.912 108.800 -0.836 0.000 2.677 245 G HA2 0.578 4.441 3.960 -0.160 0.000 0.291 245 G HA3 0.578 4.441 3.960 -0.160 0.000 0.291 245 G C -1.837 172.616 174.900 -0.745 0.000 1.435 245 G CA -1.049 43.427 45.100 -1.041 0.000 0.826 245 G HN 0.323 nan 8.290 nan 0.000 0.491 246 Y N -0.551 119.566 120.300 -0.304 0.000 2.326 246 Y HA 0.590 5.044 4.550 -0.161 0.000 0.333 246 Y C 0.847 176.647 175.900 -0.167 0.000 1.240 246 Y CA -0.025 57.999 58.100 -0.126 0.000 1.365 246 Y CB 1.210 39.653 38.460 -0.030 0.000 1.289 246 Y HN 0.211 nan 8.280 nan 0.000 0.548 247 I N 1.741 122.379 120.570 0.114 0.000 2.447 247 I HA 0.286 4.359 4.170 -0.160 0.000 0.287 247 I C -0.834 175.285 176.117 0.002 0.000 1.023 247 I CA -0.507 60.784 61.300 -0.016 0.000 1.083 247 I CB 1.880 39.861 38.000 -0.033 0.000 1.245 247 I HN 0.540 nan 8.210 nan 0.000 0.434 248 T N 5.781 120.263 114.554 -0.120 0.000 2.794 248 T HA 0.625 4.879 4.350 -0.160 0.000 0.280 248 T C -0.699 173.901 174.700 -0.168 0.000 0.987 248 T CA -0.325 61.784 62.100 0.015 0.000 0.993 248 T CB 0.786 69.709 68.868 0.091 0.000 0.939 248 T HN 0.110 nan 8.240 nan 0.000 0.449 249 F N 1.497 121.563 119.950 0.194 0.000 2.520 249 F HA 0.719 5.148 4.527 -0.163 0.000 0.322 249 F C 0.226 176.200 175.800 0.289 0.000 1.103 249 F CA -1.013 57.158 58.000 0.285 0.000 0.926 249 F CB 1.749 40.937 39.000 0.313 0.000 1.154 249 F HN 0.641 nan 8.300 nan 0.000 0.453 250 A N 3.497 126.617 122.820 0.501 0.000 2.402 250 A HA 0.637 4.860 4.320 -0.160 0.000 0.291 250 A C -0.916 176.861 177.584 0.321 0.000 1.051 250 A CA -0.796 51.408 52.037 0.279 0.000 0.716 250 A CB 1.300 20.201 19.000 -0.166 0.000 1.223 250 A HN 0.755 nan 8.150 nan 0.000 0.425 251 R N 2.193 122.762 120.500 0.116 0.000 2.265 251 R HA 0.247 4.490 4.340 -0.160 0.000 0.314 251 R C -0.234 176.093 176.300 0.044 0.000 1.053 251 R CA -0.604 55.327 56.100 -0.281 0.000 0.931 251 R CB 0.649 30.597 30.300 -0.588 0.000 1.024 251 R HN 0.790 nan 8.270 nan 0.000 0.457 252 R N 5.118 125.608 120.500 -0.016 0.000 2.491 252 R HA 0.091 4.335 4.340 -0.160 0.000 0.283 252 R C 0.607 176.795 176.300 -0.186 0.000 1.072 252 R CA 0.356 56.334 56.100 -0.204 0.000 1.048 252 R CB -0.098 30.081 30.300 -0.201 0.000 0.983 252 R HN 0.758 nan 8.270 nan 0.000 0.450 253 I N 0.000 120.437 120.570 -0.221 0.000 2.984 253 I HA 0.000 4.074 4.170 -0.160 0.000 0.288 253 I CA 0.000 61.210 61.300 -0.150 0.000 1.566 253 I CB 0.000 37.911 38.000 -0.149 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494