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 3c6t_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.640 176.600 0.066 0.000 1.382 6 E CA 0.000 56.434 56.400 0.057 0.000 0.976 6 E CB 0.000 29.729 29.700 0.047 0.000 0.812 7 T N -1.411 113.184 114.554 0.068 0.000 2.794 7 T HA 0.485 4.834 4.350 -0.001 0.000 0.280 7 T C 0.279 175.023 174.700 0.074 0.000 0.987 7 T CA -0.607 61.539 62.100 0.077 0.000 0.993 7 T CB 1.406 70.322 68.868 0.080 0.000 0.939 7 T HN 0.729 nan 8.240 nan 0.000 0.449 8 V N 5.679 125.644 119.914 0.086 0.000 2.425 8 V HA 0.318 4.437 4.120 -0.001 0.000 0.276 8 V C -2.188 173.964 176.094 0.097 0.000 1.017 8 V CA -1.524 60.837 62.300 0.103 0.000 1.062 8 V CB -0.277 31.628 31.823 0.135 0.000 0.997 8 V HN 0.849 nan 8.190 nan 0.000 0.476 9 P HA 0.287 nan 4.420 nan 0.000 0.275 9 P C -0.825 176.499 177.300 0.040 0.000 1.227 9 P CA -0.065 63.069 63.100 0.057 0.000 0.781 9 P CB 1.363 33.104 31.700 0.068 0.000 0.906 10 V N 3.657 123.496 119.914 -0.125 0.000 2.483 10 V HA 0.400 4.519 4.120 -0.001 0.000 0.295 10 V C 0.578 176.594 176.094 -0.129 0.000 1.035 10 V CA -0.706 61.341 62.300 -0.422 0.000 0.896 10 V CB 1.505 32.595 31.823 -1.223 0.000 0.986 10 V HN 0.536 nan 8.190 nan 0.000 0.447 11 K N 3.756 124.138 120.400 -0.029 0.000 2.164 11 K HA 0.666 4.985 4.320 -0.001 0.000 0.258 11 K C -1.138 175.528 176.600 0.109 0.000 0.951 11 K CA -0.880 55.464 56.287 0.095 0.000 0.844 11 K CB 2.443 35.010 32.500 0.111 0.000 1.099 11 K HN 0.373 nan 8.250 nan 0.000 0.435 12 L N 2.122 123.413 121.223 0.113 0.000 2.436 12 L HA 0.159 4.499 4.340 -0.001 0.000 0.265 12 L C 0.034 176.925 176.870 0.036 0.000 1.168 12 L CA 0.126 54.991 54.840 0.041 0.000 0.815 12 L CB 0.490 42.489 42.059 -0.100 0.000 1.109 12 L HN 0.539 nan 8.230 nan 0.000 0.462 13 K N 5.521 125.935 120.400 0.025 0.000 2.402 13 K HA 0.151 4.470 4.320 -0.001 0.000 0.285 13 K C -2.145 174.459 176.600 0.008 0.000 1.054 13 K CA -1.355 54.942 56.287 0.016 0.000 1.001 13 K CB -0.226 32.280 32.500 0.009 0.000 0.946 13 K HN 0.435 nan 8.250 nan 0.000 0.473 14 P HA -0.141 nan 4.420 nan 0.000 0.266 14 P C 0.924 178.234 177.300 0.016 0.000 1.193 14 P CA 0.699 63.809 63.100 0.018 0.000 0.770 14 P CB 0.806 32.517 31.700 0.018 0.000 0.836 15 G N 1.915 110.728 108.800 0.022 0.000 2.855 15 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.231 15 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.231 15 G C 0.373 175.288 174.900 0.024 0.000 1.242 15 G CA 0.747 45.861 45.100 0.024 0.000 0.789 15 G HN 0.800 nan 8.290 nan 0.000 0.517 16 M N 1.996 121.605 119.600 0.015 0.000 2.232 16 M HA 0.532 5.011 4.480 -0.001 0.000 0.321 16 M C 0.209 176.501 176.300 -0.012 0.000 1.101 16 M CA 0.844 56.150 55.300 0.010 0.000 1.181 16 M CB 0.836 33.441 32.600 0.008 0.000 1.432 16 M HN 0.598 nan 8.290 nan 0.000 0.457 17 D N 1.794 122.186 120.400 -0.014 0.000 2.895 17 D HA 0.428 5.067 4.640 -0.001 0.000 0.320 17 D C -0.499 175.736 176.300 -0.107 0.000 1.249 17 D CA -0.354 53.604 54.000 -0.071 0.000 0.997 17 D CB 0.773 41.613 40.800 0.067 0.000 1.430 17 D HN 0.830 nan 8.370 nan 0.000 0.558 18 G N 0.019 108.727 108.800 -0.154 0.000 2.664 18 G HA2 0.396 4.355 3.960 -0.001 0.000 0.242 18 G HA3 0.396 4.355 3.960 -0.001 0.000 0.242 18 G C -2.211 172.765 174.900 0.127 0.000 1.225 18 G CA -0.638 44.290 45.100 -0.286 0.000 0.849 18 G HN 0.420 nan 8.290 nan 0.000 0.581 19 P HA 0.211 nan 4.420 nan 0.000 0.271 19 P C -0.724 176.737 177.300 0.269 0.000 1.216 19 P CA 0.035 63.240 63.100 0.175 0.000 0.771 19 P CB 0.899 32.695 31.700 0.160 0.000 0.864 20 K N 1.875 122.386 120.400 0.185 0.000 3.206 20 K HA 0.303 4.622 4.320 -0.001 0.000 0.180 20 K C -0.589 176.067 176.600 0.093 0.000 1.088 20 K CA -0.554 55.815 56.287 0.136 0.000 0.872 20 K CB 0.876 33.430 32.500 0.090 0.000 0.976 20 K HN 0.183 nan 8.250 nan 0.000 0.564 21 V N 1.576 121.554 119.914 0.106 0.000 2.546 21 V HA 0.140 4.260 4.120 -0.001 0.000 0.284 21 V C 0.643 176.768 176.094 0.051 0.000 1.050 21 V CA -0.689 61.667 62.300 0.093 0.000 0.981 21 V CB 1.212 33.113 31.823 0.130 0.000 0.990 21 V HN 0.405 nan 8.190 nan 0.000 0.474 22 K N 2.749 123.157 120.400 0.012 0.000 2.440 22 K HA 0.050 4.370 4.320 -0.001 0.000 0.270 22 K C -0.016 176.536 176.600 -0.080 0.000 0.980 22 K CA 0.050 56.292 56.287 -0.074 0.000 0.953 22 K CB 0.373 32.778 32.500 -0.158 0.000 0.925 22 K HN 0.738 nan 8.250 nan 0.000 0.497 23 Q N 2.841 122.564 119.800 -0.128 0.000 2.271 23 Q HA 0.225 4.564 4.340 -0.001 0.000 0.258 23 Q C -1.657 174.216 176.000 -0.211 0.000 0.936 23 Q CA -0.406 55.333 55.803 -0.108 0.000 0.909 23 Q CB 0.657 29.352 28.738 -0.072 0.000 1.253 23 Q HN 0.459 nan 8.270 nan 0.000 0.440 24 W N 5.676 126.945 121.300 -0.052 0.000 2.181 24 W HA 0.252 4.911 4.660 -0.002 0.000 0.335 24 W C -1.645 174.854 176.519 -0.034 0.000 1.310 24 W CA -1.298 56.058 57.345 0.018 0.000 1.226 24 W CB 0.326 29.893 29.460 0.179 0.000 1.155 24 W HN 0.557 nan 8.180 nan 0.000 0.565 25 P HA 0.015 nan 4.420 nan 0.000 0.264 25 P C -0.788 176.581 177.300 0.114 0.000 1.193 25 P CA 0.108 63.264 63.100 0.094 0.000 0.763 25 P CB 0.765 32.503 31.700 0.064 0.000 0.810 26 L N 3.140 124.376 121.223 0.023 0.000 2.322 26 L HA 0.479 4.818 4.340 -0.001 0.000 0.269 26 L C 1.155 177.983 176.870 -0.069 0.000 1.012 26 L CA -0.451 54.373 54.840 -0.027 0.000 0.815 26 L CB 1.432 43.456 42.059 -0.058 0.000 1.295 26 L HN 0.436 nan 8.230 nan 0.000 0.438 27 T N -2.536 111.954 114.554 -0.107 0.000 2.849 27 T HA 0.202 4.551 4.350 -0.001 0.000 0.284 27 T C 0.958 175.587 174.700 -0.118 0.000 1.004 27 T CA -0.335 61.703 62.100 -0.104 0.000 1.021 27 T CB 0.664 69.468 68.868 -0.106 0.000 1.013 27 T HN 0.686 nan 8.240 nan 0.000 0.527 28 E N 0.456 120.601 120.200 -0.092 0.000 2.171 28 E HA -0.255 4.095 4.350 -0.001 0.000 0.197 28 E C 1.889 178.409 176.600 -0.133 0.000 0.997 28 E CA 1.841 58.186 56.400 -0.092 0.000 0.810 28 E CB -0.049 29.616 29.700 -0.059 0.000 0.738 28 E HN 0.920 nan 8.360 nan 0.000 0.467 29 E N -0.147 119.960 120.200 -0.155 0.000 2.216 29 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 29 E C 1.832 178.149 176.600 -0.472 0.000 0.988 29 E CA 0.786 57.060 56.400 -0.211 0.000 0.834 29 E CB 0.034 29.684 29.700 -0.084 0.000 0.772 29 E HN 0.006 nan 8.360 nan 0.000 0.479 30 K N 0.625 120.730 120.400 -0.491 0.000 2.243 30 K HA 0.145 4.464 4.320 -0.001 0.000 0.201 30 K C 1.832 178.189 176.600 -0.406 0.000 1.051 30 K CA 0.577 56.473 56.287 -0.651 0.000 0.970 30 K CB 0.040 32.259 32.500 -0.468 0.000 0.755 30 K HN 0.144 nan 8.250 nan 0.000 0.465 31 I N 0.980 121.395 120.570 -0.259 0.000 2.163 31 I HA -0.313 3.856 4.170 -0.001 0.000 0.240 31 I C 1.939 177.961 176.117 -0.158 0.000 1.081 31 I CA 1.353 62.555 61.300 -0.164 0.000 1.353 31 I CB -0.153 37.780 38.000 -0.112 0.000 1.054 31 I HN 0.092 nan 8.210 nan 0.000 0.407 32 K N 0.861 121.161 120.400 -0.167 0.000 2.044 32 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 32 K C 2.221 178.729 176.600 -0.155 0.000 1.049 32 K CA 1.798 58.006 56.287 -0.132 0.000 0.927 32 K CB -0.393 32.039 32.500 -0.113 0.000 0.713 32 K HN 0.347 nan 8.250 nan 0.000 0.443 33 A N 1.218 123.866 122.820 -0.286 0.000 1.933 33 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 33 A C 2.102 179.585 177.584 -0.168 0.000 1.175 33 A CA 1.321 53.184 52.037 -0.289 0.000 0.628 33 A CB -0.526 18.020 19.000 -0.756 0.000 0.814 33 A HN 0.180 nan 8.150 nan 0.000 0.444 34 L N -0.934 120.186 121.223 -0.172 0.000 2.179 34 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 34 L C 2.454 179.301 176.870 -0.037 0.000 1.096 34 L CA 0.468 55.256 54.840 -0.087 0.000 0.779 34 L CB -0.416 41.601 42.059 -0.070 0.000 0.922 34 L HN 0.222 nan 8.230 nan 0.000 0.443 35 V N -0.013 119.881 119.914 -0.033 0.000 2.237 35 V HA -0.298 3.821 4.120 -0.001 0.000 0.245 35 V C 2.398 178.488 176.094 -0.007 0.000 1.046 35 V CA 1.854 64.157 62.300 0.004 0.000 1.007 35 V CB -0.446 31.372 31.823 -0.009 0.000 0.638 35 V HN 0.436 nan 8.190 nan 0.000 0.445 36 E N -0.162 120.024 120.200 -0.023 0.000 2.035 36 E HA -0.293 4.056 4.350 -0.001 0.000 0.204 36 E C 2.136 178.720 176.600 -0.026 0.000 1.025 36 E CA 2.224 58.614 56.400 -0.017 0.000 0.835 36 E CB -0.377 29.319 29.700 -0.008 0.000 0.764 36 E HN 0.541 nan 8.360 nan 0.000 0.457 37 I N 0.709 121.259 120.570 -0.034 0.000 2.145 37 I HA -0.386 3.783 4.170 -0.001 0.000 0.244 37 I C 2.683 178.744 176.117 -0.094 0.000 1.075 37 I CA 1.154 62.424 61.300 -0.050 0.000 1.332 37 I CB -0.306 37.668 38.000 -0.042 0.000 1.033 37 I HN 0.281 nan 8.210 nan 0.000 0.410 38 C N -0.140 119.090 119.300 -0.118 0.000 2.466 38 C HA -0.131 4.329 4.460 -0.001 0.000 0.278 38 C C 2.983 177.858 174.990 -0.192 0.000 1.288 38 C CA 1.415 60.282 59.018 -0.252 0.000 1.722 38 C CB -1.131 26.391 27.740 -0.364 0.000 2.017 38 C HN 0.518 nan 8.230 nan 0.000 0.488 39 T N 0.716 115.240 114.554 -0.049 0.000 2.685 39 T HA -0.276 4.073 4.350 -0.001 0.000 0.268 39 T C 1.633 176.313 174.700 -0.032 0.000 1.034 39 T CA 2.227 64.328 62.100 0.002 0.000 1.149 39 T CB -0.329 68.548 68.868 0.016 0.000 0.860 39 T HN 0.698 nan 8.240 nan 0.000 0.449 40 E N 1.246 121.415 120.200 -0.053 0.000 2.072 40 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 40 E C 2.152 178.709 176.600 -0.071 0.000 0.982 40 E CA 0.971 57.342 56.400 -0.049 0.000 0.803 40 E CB -0.277 29.398 29.700 -0.042 0.000 0.755 40 E HN 0.664 nan 8.360 nan 0.000 0.453 41 M N -0.609 118.918 119.600 -0.122 0.000 2.562 41 M HA 0.102 4.581 4.480 -0.001 0.000 0.257 41 M C 2.014 178.239 176.300 -0.124 0.000 1.099 41 M CA 1.212 56.424 55.300 -0.146 0.000 1.099 41 M CB -0.125 32.342 32.600 -0.222 0.000 1.427 41 M HN 0.029 nan 8.290 nan 0.000 0.489 42 E N 2.053 122.188 120.200 -0.109 0.000 2.028 42 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 42 E C 1.850 178.446 176.600 -0.006 0.000 0.984 42 E CA 1.044 57.424 56.400 -0.034 0.000 0.800 42 E CB 0.147 29.877 29.700 0.049 0.000 0.758 42 E HN 0.514 nan 8.360 nan 0.000 0.448 43 K N 0.375 120.770 120.400 -0.008 0.000 2.160 43 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 43 K C 1.605 178.206 176.600 0.002 0.000 1.047 43 K CA 1.468 57.756 56.287 0.000 0.000 0.930 43 K CB -0.086 32.413 32.500 -0.002 0.000 0.720 43 K HN 0.259 nan 8.250 nan 0.000 0.450 44 E N -0.388 119.808 120.200 -0.007 0.000 2.476 44 E HA 0.039 4.388 4.350 -0.001 0.000 0.191 44 E C 0.815 177.429 176.600 0.023 0.000 1.064 44 E CA 0.215 56.620 56.400 0.007 0.000 0.866 44 E CB 0.299 29.998 29.700 -0.002 0.000 0.952 44 E HN 0.455 nan 8.360 nan 0.000 0.492 45 G N 2.214 111.025 108.800 0.019 0.000 2.175 45 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.265 45 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.265 45 G C 1.084 176.012 174.900 0.046 0.000 0.979 45 G CA 0.821 45.942 45.100 0.036 0.000 0.663 45 G HN 0.188 nan 8.290 nan 0.000 0.533 46 K N -0.098 120.313 120.400 0.017 0.000 2.155 46 K HA 0.148 4.467 4.320 -0.001 0.000 0.203 46 K C 1.703 178.283 176.600 -0.034 0.000 1.052 46 K CA 1.613 57.922 56.287 0.037 0.000 0.948 46 K CB -0.021 32.454 32.500 -0.043 0.000 0.728 46 K HN 0.873 nan 8.250 nan 0.000 0.448 47 I N -3.285 117.209 120.570 -0.127 0.000 3.145 47 I HA 0.461 4.630 4.170 -0.001 0.000 0.313 47 I C -0.995 175.119 176.117 -0.003 0.000 1.122 47 I CA -0.938 60.266 61.300 -0.160 0.000 0.987 47 I CB 2.519 40.295 38.000 -0.374 0.000 1.236 47 I HN -0.314 nan 8.210 nan 0.000 0.453 48 S N 1.323 117.069 115.700 0.076 0.000 2.548 48 S HA 0.390 4.859 4.470 -0.001 0.000 0.276 48 S C -0.779 173.867 174.600 0.077 0.000 1.129 48 S CA -0.853 57.406 58.200 0.098 0.000 0.931 48 S CB 2.033 65.252 63.200 0.032 0.000 1.068 48 S HN 0.514 nan 8.310 nan 0.000 0.480 49 K N 2.264 122.638 120.400 -0.044 0.000 2.518 49 K HA 0.191 4.510 4.320 -0.001 0.000 0.276 49 K C 0.089 176.578 176.600 -0.186 0.000 0.974 49 K CA 0.500 56.611 56.287 -0.293 0.000 0.986 49 K CB 0.079 32.392 32.500 -0.311 0.000 0.901 49 K HN 0.645 nan 8.250 nan 0.000 0.497 50 I N -2.662 117.773 120.570 -0.224 0.000 3.174 50 I HA 0.582 4.751 4.170 -0.001 0.000 0.313 50 I C -0.043 175.986 176.117 -0.147 0.000 1.155 50 I CA -1.133 60.079 61.300 -0.147 0.000 0.977 50 I CB 2.049 39.978 38.000 -0.119 0.000 1.248 50 I HN 0.562 nan 8.210 nan 0.000 0.453 51 G N 1.227 109.962 108.800 -0.109 0.000 2.511 51 G HA2 0.561 4.520 3.960 -0.001 0.000 0.316 51 G HA3 0.561 4.520 3.960 -0.001 0.000 0.316 51 G C -2.043 172.798 174.900 -0.098 0.000 1.210 51 G CA -1.439 43.601 45.100 -0.100 0.000 0.969 51 G HN 0.530 nan 8.290 nan 0.000 0.492 52 P HA -0.140 nan 4.420 nan 0.000 0.216 52 P C 1.534 178.778 177.300 -0.093 0.000 1.150 52 P CA 1.243 64.289 63.100 -0.090 0.000 0.843 52 P CB 0.178 31.831 31.700 -0.078 0.000 0.787 53 E N -0.752 119.397 120.200 -0.084 0.000 2.526 53 E HA -0.116 4.234 4.350 -0.001 0.000 0.198 53 E C 0.113 176.655 176.600 -0.097 0.000 1.091 53 E CA 0.405 56.755 56.400 -0.083 0.000 0.880 53 E CB -0.979 28.683 29.700 -0.063 0.000 0.873 53 E HN 0.149 nan 8.360 nan 0.000 0.527 54 N N 2.051 120.689 118.700 -0.103 0.000 2.558 54 N HA 0.138 4.877 4.740 -0.001 0.000 0.242 54 N C -1.967 173.431 175.510 -0.188 0.000 0.979 54 N CA -2.264 50.724 53.050 -0.103 0.000 0.931 54 N CB 1.602 40.070 38.487 -0.032 0.000 1.122 54 N HN -0.142 nan 8.380 nan 0.000 0.508 55 P HA 0.068 nan 4.420 nan 0.000 0.249 55 P C -0.564 176.440 177.300 -0.493 0.000 1.229 55 P CA 0.208 63.043 63.100 -0.442 0.000 0.788 55 P CB -0.031 31.360 31.700 -0.514 0.000 1.072 56 Y N 0.810 121.110 120.300 0.000 0.000 2.335 56 Y HA 0.523 5.072 4.550 -0.001 0.000 0.323 56 Y C 0.938 176.862 175.900 0.040 0.000 1.224 56 Y CA -0.453 57.671 58.100 0.041 0.000 1.241 56 Y CB 0.603 39.106 38.460 0.071 0.000 1.235 56 Y HN -0.122 nan 8.280 nan 0.000 0.492 57 N N -0.896 117.943 118.700 0.232 0.000 2.745 57 N HA 0.550 5.289 4.740 -0.001 0.000 0.256 57 N C -1.933 173.675 175.510 0.164 0.000 1.268 57 N CA -0.482 52.664 53.050 0.161 0.000 0.887 57 N CB 1.906 40.439 38.487 0.077 0.000 1.575 57 N HN 0.551 nan 8.380 nan 0.000 0.496 58 T N 2.265 116.906 114.554 0.146 0.000 3.071 58 T HA 0.482 4.831 4.350 -0.001 0.000 0.311 58 T C -2.880 171.829 174.700 0.015 0.000 1.042 58 T CA -0.675 61.477 62.100 0.087 0.000 1.028 58 T CB 1.966 70.882 68.868 0.081 0.000 1.068 58 T HN 0.277 nan 8.240 nan 0.000 0.451 59 P HA 0.440 nan 4.420 nan 0.000 0.272 59 P C -1.040 176.067 177.300 -0.322 0.000 1.230 59 P CA -0.508 62.507 63.100 -0.143 0.000 0.788 59 P CB 0.727 32.401 31.700 -0.044 0.000 0.949 60 V N 2.502 122.101 119.914 -0.525 0.000 2.971 60 V HA 0.692 4.811 4.120 -0.001 0.000 0.309 60 V C -1.502 174.182 176.094 -0.683 0.000 1.130 60 V CA -0.500 61.519 62.300 -0.469 0.000 0.964 60 V CB 1.089 32.771 31.823 -0.234 0.000 1.029 60 V HN 0.360 nan 8.190 nan 0.000 0.427 61 F N 3.116 123.017 119.950 -0.082 0.000 2.664 61 F HA 0.885 5.411 4.527 -0.002 0.000 0.317 61 F C 0.191 175.913 175.800 -0.130 0.000 1.108 61 F CA -0.554 57.368 58.000 -0.130 0.000 0.957 61 F CB 1.991 40.851 39.000 -0.233 0.000 1.365 61 F HN 0.634 nan 8.300 nan 0.000 0.475 62 A N 1.794 124.649 122.820 0.058 0.000 2.303 62 A HA 0.852 5.171 4.320 -0.001 0.000 0.320 62 A C -0.644 177.043 177.584 0.172 0.000 1.192 62 A CA -0.538 51.532 52.037 0.054 0.000 0.821 62 A CB 0.421 19.313 19.000 -0.180 0.000 1.188 62 A HN 0.757 nan 8.150 nan 0.000 0.492 63 I N -0.885 119.825 120.570 0.233 0.000 3.436 63 I HA 0.782 4.951 4.170 -0.001 0.000 0.296 63 I C 0.511 176.737 176.117 0.181 0.000 1.143 63 I CA -0.969 60.441 61.300 0.184 0.000 1.009 63 I CB 1.571 39.633 38.000 0.104 0.000 1.301 63 I HN 0.469 nan 8.210 nan 0.000 0.503 64 K N 0.518 120.909 120.400 -0.016 0.000 2.274 64 K HA 0.414 4.733 4.320 -0.001 0.000 0.219 64 K C -0.711 175.817 176.600 -0.120 0.000 1.058 64 K CA 0.540 56.724 56.287 -0.171 0.000 0.920 64 K CB 0.169 32.499 32.500 -0.284 0.000 1.124 64 K HN 0.649 nan 8.250 nan 0.000 0.464 65 K N 0.937 121.271 120.400 -0.111 0.000 5.176 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.792 65 K C -1.314 175.205 176.600 -0.136 0.000 2.280 65 K CA 0.077 56.290 56.287 -0.123 0.000 1.717 65 K CB -0.207 32.235 32.500 -0.096 0.000 2.930 65 K HN 0.195 nan 8.250 nan 0.000 0.145 66 K N 3.826 124.132 120.400 -0.157 0.000 2.323 66 K HA -0.171 4.148 4.320 -0.001 0.000 0.262 66 K C -0.871 175.656 176.600 -0.121 0.000 1.238 66 K CA 1.291 57.486 56.287 -0.153 0.000 1.249 66 K CB -0.295 32.079 32.500 -0.211 0.000 0.805 66 K HN 0.511 nan 8.250 nan 0.000 0.489 67 D N 1.761 122.098 120.400 -0.104 0.000 6.013 67 D HA -0.149 4.490 4.640 -0.001 0.000 0.242 67 D C -1.049 175.190 176.300 -0.101 0.000 1.609 67 D CA 0.911 54.857 54.000 -0.090 0.000 1.473 67 D CB -0.410 40.347 40.800 -0.071 0.000 0.711 67 D HN 0.572 nan 8.370 nan 0.000 0.388 68 S N -0.386 115.243 115.700 -0.119 0.000 2.752 68 S HA 0.377 4.846 4.470 -0.001 0.000 0.279 68 S C 0.253 174.739 174.600 -0.190 0.000 0.949 68 S CA -0.056 58.065 58.200 -0.131 0.000 0.916 68 S CB 1.392 64.519 63.200 -0.123 0.000 1.157 68 S HN 0.601 nan 8.310 nan 0.000 0.459 69 T N -1.508 112.931 114.554 -0.191 0.000 3.192 69 T HA 0.369 4.718 4.350 -0.001 0.000 0.295 69 T C -0.279 174.269 174.700 -0.252 0.000 0.947 69 T CA -0.258 61.694 62.100 -0.246 0.000 0.916 69 T CB -0.011 68.765 68.868 -0.154 0.000 1.169 69 T HN 0.317 nan 8.240 nan 0.000 0.540 70 K N 1.550 121.839 120.400 -0.185 0.000 2.211 70 K HA 0.348 4.667 4.320 -0.001 0.000 0.275 70 K C -0.839 175.692 176.600 -0.116 0.000 1.024 70 K CA -0.708 55.519 56.287 -0.099 0.000 0.887 70 K CB 1.026 33.514 32.500 -0.021 0.000 1.084 70 K HN 0.307 nan 8.250 nan 0.000 0.463 71 W N 2.174 123.456 121.300 -0.030 0.000 2.148 71 W HA 0.043 4.702 4.660 -0.002 0.000 0.347 71 W C 0.983 177.484 176.519 -0.030 0.000 1.288 71 W CA -0.036 57.289 57.345 -0.034 0.000 1.252 71 W CB 0.333 29.772 29.460 -0.034 0.000 1.156 71 W HN 0.424 nan 8.180 nan 0.000 0.580 72 R N 2.588 123.243 120.500 0.258 0.000 2.778 72 R HA 0.368 4.708 4.340 -0.001 0.000 0.277 72 R C -0.853 175.530 176.300 0.137 0.000 0.977 72 R CA -0.837 55.350 56.100 0.144 0.000 0.950 72 R CB 1.224 31.577 30.300 0.088 0.000 1.165 72 R HN 0.318 nan 8.270 nan 0.000 0.474 73 K N 3.248 123.694 120.400 0.076 0.000 2.143 73 K HA 0.392 4.711 4.320 -0.001 0.000 0.272 73 K C -1.394 175.240 176.600 0.057 0.000 1.001 73 K CA -0.666 55.641 56.287 0.034 0.000 0.915 73 K CB 0.903 33.387 32.500 -0.027 0.000 1.047 73 K HN 0.524 nan 8.250 nan 0.000 0.458 74 L N 4.310 125.567 121.223 0.057 0.000 2.482 74 L HA 0.318 4.658 4.340 -0.001 0.000 0.269 74 L C -1.616 175.291 176.870 0.061 0.000 0.967 74 L CA -0.587 54.316 54.840 0.105 0.000 0.851 74 L CB 1.867 44.028 42.059 0.169 0.000 1.242 74 L HN 0.264 nan 8.230 nan 0.000 0.404 75 V N 3.597 123.483 119.914 -0.046 0.000 2.394 75 V HA 0.351 4.470 4.120 -0.001 0.000 0.282 75 V C -0.507 175.439 176.094 -0.245 0.000 1.031 75 V CA -0.518 61.600 62.300 -0.302 0.000 0.881 75 V CB 1.614 33.053 31.823 -0.640 0.000 0.982 75 V HN 0.763 nan 8.190 nan 0.000 0.451 76 D N 3.804 124.121 120.400 -0.138 0.000 2.393 76 D HA 0.216 4.855 4.640 -0.001 0.000 0.232 76 D C -0.015 176.225 176.300 -0.100 0.000 1.192 76 D CA -0.111 53.906 54.000 0.029 0.000 0.882 76 D CB 0.456 41.419 40.800 0.271 0.000 1.038 76 D HN 0.346 nan 8.370 nan 0.000 0.499 77 F N 2.632 122.669 119.950 0.145 0.000 2.668 77 F HA 0.303 4.829 4.527 -0.001 0.000 0.297 77 F C 2.011 177.890 175.800 0.132 0.000 1.124 77 F CA -0.411 57.675 58.000 0.143 0.000 1.353 77 F CB 0.039 39.148 39.000 0.182 0.000 0.992 77 F HN 0.280 nan 8.300 nan 0.000 0.524 78 R N 0.223 120.857 120.500 0.224 0.000 2.115 78 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 78 R C 2.074 178.479 176.300 0.174 0.000 1.133 78 R CA 1.791 57.974 56.100 0.138 0.000 0.935 78 R CB -0.268 30.037 30.300 0.008 0.000 0.853 78 R HN 0.177 nan 8.270 nan 0.000 0.433 79 E N 0.926 121.230 120.200 0.173 0.000 2.007 79 E HA -0.236 4.113 4.350 -0.001 0.000 0.203 79 E C 2.031 178.754 176.600 0.205 0.000 1.020 79 E CA 1.065 57.567 56.400 0.170 0.000 0.845 79 E CB -0.670 29.125 29.700 0.158 0.000 0.779 79 E HN 0.260 nan 8.360 nan 0.000 0.466 80 L N 1.368 122.740 121.223 0.249 0.000 2.054 80 L HA -0.324 4.015 4.340 -0.001 0.000 0.220 80 L C 1.959 179.042 176.870 0.355 0.000 1.081 80 L CA 1.785 56.776 54.840 0.251 0.000 0.780 80 L CB -0.458 41.773 42.059 0.286 0.000 0.893 80 L HN 0.203 nan 8.230 nan 0.000 0.438 81 N N -0.091 118.845 118.700 0.394 0.000 2.223 81 N HA -0.197 4.542 4.740 -0.001 0.000 0.185 81 N C 1.693 177.537 175.510 0.557 0.000 1.016 81 N CA 1.223 54.538 53.050 0.443 0.000 0.863 81 N CB -0.166 38.428 38.487 0.179 0.000 0.983 81 N HN 0.438 nan 8.380 nan 0.000 0.429 82 K N 0.609 121.218 120.400 0.348 0.000 2.103 82 K HA 0.067 4.387 4.320 -0.001 0.000 0.204 82 K C 1.684 178.403 176.600 0.199 0.000 1.052 82 K CA 0.670 57.114 56.287 0.260 0.000 0.945 82 K CB 0.064 32.665 32.500 0.168 0.000 0.722 82 K HN 0.098 nan 8.250 nan 0.000 0.443 83 R N 0.171 120.783 120.500 0.187 0.000 2.313 83 R HA -0.010 4.329 4.340 -0.001 0.000 0.199 83 R C 1.006 177.392 176.300 0.145 0.000 0.958 83 R CA 1.150 57.315 56.100 0.108 0.000 1.047 83 R CB 0.287 30.606 30.300 0.033 0.000 0.955 83 R HN 0.208 nan 8.270 nan 0.000 0.481 84 T N -4.308 110.418 114.554 0.286 0.000 3.170 84 T HA 0.063 4.412 4.350 -0.001 0.000 0.288 84 T C 1.257 176.033 174.700 0.126 0.000 0.992 84 T CA -0.486 61.817 62.100 0.338 0.000 0.909 84 T CB 0.565 69.818 68.868 0.643 0.000 1.133 84 T HN -0.027 nan 8.240 nan 0.000 0.530 85 Q N 1.414 121.191 119.800 -0.038 0.000 2.248 85 Q HA -0.208 4.131 4.340 -0.001 0.000 0.208 85 Q C 1.889 177.423 176.000 -0.777 0.000 0.984 85 Q CA 1.937 57.361 55.803 -0.631 0.000 0.875 85 Q CB -0.109 28.459 28.738 -0.282 0.000 0.910 85 Q HN 0.642 nan 8.270 nan 0.000 0.433 86 D N -1.089 119.116 120.400 -0.325 0.000 2.183 86 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 86 D C 1.573 177.766 176.300 -0.178 0.000 0.962 86 D CA 0.457 54.319 54.000 -0.230 0.000 0.849 86 D CB -0.005 40.740 40.800 -0.091 0.000 0.978 86 D HN 0.309 nan 8.370 nan 0.000 0.488 87 F N 1.919 121.737 119.950 -0.220 0.000 2.060 87 F HA -0.153 4.373 4.527 -0.001 0.000 0.295 87 F C 2.288 178.003 175.800 -0.142 0.000 1.120 87 F CA 1.808 59.731 58.000 -0.128 0.000 1.205 87 F CB -0.655 38.331 39.000 -0.022 0.000 0.986 87 F HN 0.092 nan 8.300 nan 0.000 0.470 88 W N 0.628 121.899 121.300 -0.048 0.000 3.047 88 W HA 0.119 4.779 4.660 -0.001 0.000 0.250 88 W C 1.460 177.858 176.519 -0.201 0.000 1.314 88 W CA 0.838 58.038 57.345 -0.241 0.000 1.540 88 W CB -0.859 28.482 29.460 -0.198 0.000 1.127 88 W HN 0.354 nan 8.180 nan 0.000 0.679 89 E N 1.720 121.607 120.200 -0.521 0.000 2.354 89 E HA -0.022 4.327 4.350 -0.001 0.000 0.203 89 E C 0.712 177.152 176.600 -0.267 0.000 0.841 89 E CA 0.657 56.783 56.400 -0.458 0.000 1.046 89 E CB 0.331 29.430 29.700 -1.002 0.000 1.040 89 E HN -0.007 nan 8.360 nan 0.000 0.504 90 V N 0.153 119.891 119.914 -0.294 0.000 2.699 90 V HA 0.452 4.571 4.120 -0.001 0.000 0.311 90 V C 0.238 176.224 176.094 -0.181 0.000 1.160 90 V CA -0.455 61.731 62.300 -0.190 0.000 1.313 90 V CB 0.717 32.442 31.823 -0.164 0.000 1.553 90 V HN 0.196 nan 8.190 nan 0.000 0.630 91 Q N 0.549 120.219 119.800 -0.217 0.000 2.135 91 Q HA 0.311 4.650 4.340 -0.001 0.000 0.175 91 Q C 0.502 176.334 176.000 -0.280 0.000 0.703 91 Q CA 0.266 55.930 55.803 -0.232 0.000 0.834 91 Q CB 0.902 29.478 28.738 -0.271 0.000 1.229 91 Q HN 0.666 nan 8.270 nan 0.000 0.388 92 L N 1.593 122.602 121.223 -0.358 0.000 3.289 92 L HA 0.437 4.776 4.340 -0.001 0.000 0.291 92 L C 0.702 177.469 176.870 -0.172 0.000 1.279 92 L CA -0.153 54.501 54.840 -0.311 0.000 1.025 92 L CB 1.230 42.984 42.059 -0.508 0.000 1.413 92 L HN 0.090 nan 8.230 nan 0.000 0.593 93 G N 1.039 109.770 108.800 -0.114 0.000 2.464 93 G HA2 0.159 4.118 3.960 -0.001 0.000 0.231 93 G HA3 0.159 4.118 3.960 -0.001 0.000 0.231 93 G C -0.238 174.677 174.900 0.026 0.000 1.267 93 G CA 0.030 45.123 45.100 -0.013 0.000 0.863 93 G HN 0.217 nan 8.290 nan 0.000 0.559 94 I N 3.837 124.468 120.570 0.101 0.000 2.354 94 I HA 0.217 4.386 4.170 -0.001 0.000 0.286 94 I C -1.749 174.504 176.117 0.228 0.000 1.007 94 I CA -1.843 59.539 61.300 0.137 0.000 1.167 94 I CB 1.905 39.983 38.000 0.130 0.000 1.320 94 I HN 0.340 nan 8.210 nan 0.000 0.458 95 P HA 0.015 nan 4.420 nan 0.000 0.267 95 P C -0.753 176.654 177.300 0.178 0.000 1.205 95 P CA 0.097 63.291 63.100 0.156 0.000 0.765 95 P CB 0.403 32.153 31.700 0.084 0.000 0.828 96 H N 4.760 123.833 119.070 0.004 0.000 2.620 96 H HA 0.344 4.899 4.556 -0.001 0.000 0.313 96 H C -2.017 173.158 175.328 -0.256 0.000 1.075 96 H CA -1.645 54.224 56.048 -0.298 0.000 1.397 96 H CB 0.373 29.962 29.762 -0.288 0.000 1.446 96 H HN 0.252 nan 8.280 nan 0.000 0.493 97 P HA 0.194 nan 4.420 nan 0.000 0.292 97 P C -0.082 176.834 177.300 -0.641 0.000 1.287 97 P CA -0.521 62.269 63.100 -0.516 0.000 0.800 97 P CB 1.771 33.283 31.700 -0.313 0.000 0.945 98 A N 3.329 125.962 122.820 -0.312 0.000 2.066 98 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 98 A C 2.124 179.598 177.584 -0.183 0.000 1.157 98 A CA 1.582 53.499 52.037 -0.200 0.000 0.670 98 A CB -1.304 17.659 19.000 -0.062 0.000 0.804 98 A HN 0.626 nan 8.150 nan 0.000 0.453 99 G N -0.056 108.638 108.800 -0.176 0.000 2.422 99 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.218 99 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.218 99 G C 1.410 176.219 174.900 -0.151 0.000 1.140 99 G CA 1.027 46.049 45.100 -0.129 0.000 0.775 99 G HN 0.463 nan 8.290 nan 0.000 0.545 100 L N 1.611 122.701 121.223 -0.221 0.000 2.051 100 L HA -0.161 4.178 4.340 -0.001 0.000 0.214 100 L C 2.869 179.642 176.870 -0.162 0.000 1.076 100 L CA 2.677 57.408 54.840 -0.181 0.000 0.758 100 L CB -0.413 41.509 42.059 -0.229 0.000 0.890 100 L HN 0.466 nan 8.230 nan 0.000 0.433 101 K N -1.187 119.111 120.400 -0.171 0.000 2.362 101 K HA -0.148 4.171 4.320 -0.001 0.000 0.200 101 K C 1.788 178.276 176.600 -0.187 0.000 1.046 101 K CA 1.371 57.550 56.287 -0.180 0.000 0.952 101 K CB -0.324 32.092 32.500 -0.139 0.000 0.753 101 K HN 0.298 nan 8.250 nan 0.000 0.466 102 K N 0.757 121.072 120.400 -0.142 0.000 2.400 102 K HA 0.073 4.392 4.320 -0.001 0.000 0.194 102 K C 0.034 176.560 176.600 -0.123 0.000 1.033 102 K CA 0.172 56.388 56.287 -0.117 0.000 1.021 102 K CB 0.285 32.736 32.500 -0.081 0.000 0.808 102 K HN 0.003 nan 8.250 nan 0.000 0.505 103 K N 1.244 121.563 120.400 -0.136 0.000 2.258 103 K HA 0.011 4.330 4.320 -0.001 0.000 0.264 103 K C 0.778 177.288 176.600 -0.150 0.000 1.007 103 K CA 0.256 56.472 56.287 -0.118 0.000 0.941 103 K CB 0.828 33.271 32.500 -0.096 0.000 0.966 103 K HN -0.128 nan 8.250 nan 0.000 0.480 104 K N 0.260 120.591 120.400 -0.115 0.000 2.148 104 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 104 K C -0.066 176.479 176.600 -0.092 0.000 1.050 104 K CA 0.999 57.230 56.287 -0.094 0.000 0.942 104 K CB 0.317 32.778 32.500 -0.064 0.000 0.724 104 K HN 0.433 nan 8.250 nan 0.000 0.446 105 S N -0.514 115.037 115.700 -0.248 0.000 2.540 105 S HA 0.451 4.920 4.470 -0.001 0.000 0.275 105 S C -1.470 172.882 174.600 -0.414 0.000 1.123 105 S CA -0.950 56.974 58.200 -0.460 0.000 0.907 105 S CB 2.542 65.299 63.200 -0.738 0.000 1.081 105 S HN -0.122 nan 8.310 nan 0.000 0.476 106 V N 2.427 122.121 119.914 -0.366 0.000 2.531 106 V HA 0.584 4.703 4.120 -0.001 0.000 0.301 106 V C -0.240 175.801 176.094 -0.088 0.000 1.034 106 V CA -0.516 61.702 62.300 -0.137 0.000 0.865 106 V CB 2.056 33.831 31.823 -0.079 0.000 0.995 106 V HN 0.910 nan 8.190 nan 0.000 0.424 107 T N 3.963 118.558 114.554 0.069 0.000 2.855 107 T HA 0.618 4.967 4.350 -0.001 0.000 0.281 107 T C -0.387 174.276 174.700 -0.061 0.000 1.007 107 T CA -0.402 61.717 62.100 0.031 0.000 1.009 107 T CB 1.764 70.701 68.868 0.115 0.000 0.983 107 T HN 0.376 nan 8.240 nan 0.000 0.455 108 V N 4.639 124.485 119.914 -0.114 0.000 2.398 108 V HA 0.539 4.658 4.120 -0.001 0.000 0.286 108 V C -0.358 175.659 176.094 -0.129 0.000 1.026 108 V CA -0.780 61.365 62.300 -0.259 0.000 0.868 108 V CB 1.090 32.769 31.823 -0.240 0.000 0.982 108 V HN 0.680 nan 8.190 nan 0.000 0.443 109 L N 3.074 124.194 121.223 -0.171 0.000 2.386 109 L HA 0.549 4.888 4.340 -0.001 0.000 0.271 109 L C -0.555 176.250 176.870 -0.108 0.000 0.993 109 L CA -0.696 54.081 54.840 -0.105 0.000 0.819 109 L CB 2.232 44.232 42.059 -0.098 0.000 1.294 109 L HN 0.513 nan 8.230 nan 0.000 0.414 110 D N 1.942 122.295 120.400 -0.080 0.000 2.339 110 D HA 0.125 4.764 4.640 -0.001 0.000 0.256 110 D C 0.183 176.417 176.300 -0.111 0.000 1.214 110 D CA 0.244 54.197 54.000 -0.078 0.000 0.877 110 D CB 1.744 42.511 40.800 -0.055 0.000 1.111 110 D HN 0.180 nan 8.370 nan 0.000 0.478 111 V N 3.861 123.676 119.914 -0.166 0.000 3.477 111 V HA 0.154 4.273 4.120 -0.001 0.000 0.297 111 V C 2.072 177.879 176.094 -0.478 0.000 1.433 111 V CA 0.543 62.688 62.300 -0.257 0.000 1.052 111 V CB 0.808 32.488 31.823 -0.238 0.000 0.895 111 V HN 0.729 nan 8.190 nan 0.000 0.438 112 G N 0.142 108.705 108.800 -0.395 0.000 2.475 112 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 112 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 112 G C 1.050 175.695 174.900 -0.424 0.000 1.125 112 G CA 1.105 45.916 45.100 -0.483 0.000 0.755 112 G HN 0.497 nan 8.290 nan 0.000 0.565 113 D N 0.585 120.894 120.400 -0.151 0.000 2.350 113 D HA 0.085 4.724 4.640 -0.001 0.000 0.216 113 D C 2.586 178.808 176.300 -0.131 0.000 0.968 113 D CA 0.772 54.824 54.000 0.086 0.000 0.894 113 D CB -0.120 40.745 40.800 0.109 0.000 0.909 113 D HN 0.340 nan 8.370 nan 0.000 0.520 114 A N 0.087 122.606 122.820 -0.502 0.000 1.930 114 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 114 A C 1.391 178.595 177.584 -0.634 0.000 1.175 114 A CA 0.806 52.502 52.037 -0.569 0.000 0.627 114 A CB -0.768 17.695 19.000 -0.894 0.000 0.815 114 A HN 0.205 nan 8.150 nan 0.000 0.443 115 Y N -1.164 118.622 120.300 -0.856 0.000 2.632 115 Y HA 0.049 4.598 4.550 -0.002 0.000 0.301 115 Y C 1.238 176.725 175.900 -0.688 0.000 1.172 115 Y CA -0.265 57.307 58.100 -0.880 0.000 1.328 115 Y CB -1.037 36.839 38.460 -0.973 0.000 1.016 115 Y HN 0.415 nan 8.280 nan 0.000 0.529 116 F N -2.130 117.898 119.950 0.130 0.000 2.749 116 F HA 0.031 4.558 4.527 -0.001 0.000 0.300 116 F C 2.390 178.285 175.800 0.158 0.000 1.103 116 F CA 0.445 58.542 58.000 0.162 0.000 1.342 116 F CB -0.130 38.953 39.000 0.138 0.000 1.098 116 F HN -0.045 nan 8.300 nan 0.000 0.586 117 S N 0.352 116.194 115.700 0.237 0.000 2.359 117 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 117 S C 0.893 175.632 174.600 0.231 0.000 1.035 117 S CA 0.899 59.239 58.200 0.233 0.000 1.018 117 S CB -0.392 62.965 63.200 0.262 0.000 0.876 117 S HN -0.037 nan 8.310 nan 0.000 0.448 118 V N 3.958 124.015 119.914 0.238 0.000 2.439 118 V HA 0.465 4.584 4.120 -0.001 0.000 0.282 118 V C -2.310 173.907 176.094 0.206 0.000 1.039 118 V CA -1.985 60.451 62.300 0.226 0.000 0.913 118 V CB 1.190 33.177 31.823 0.273 0.000 0.983 118 V HN 0.369 nan 8.190 nan 0.000 0.460 119 P HA 0.315 nan 4.420 nan 0.000 0.281 119 P C -0.799 176.596 177.300 0.160 0.000 1.249 119 P CA -0.549 62.654 63.100 0.171 0.000 0.810 119 P CB 1.018 32.801 31.700 0.139 0.000 1.008 120 L N 2.031 123.353 121.223 0.165 0.000 2.289 120 L HA 0.280 4.619 4.340 -0.001 0.000 0.285 120 L C 0.231 177.174 176.870 0.120 0.000 1.049 120 L CA -0.677 54.250 54.840 0.146 0.000 0.804 120 L CB 0.986 43.145 42.059 0.166 0.000 1.195 120 L HN 0.435 nan 8.230 nan 0.000 0.428 121 D N 3.300 123.758 120.400 0.095 0.000 2.662 121 D HA -0.161 4.478 4.640 -0.001 0.000 0.233 121 D C 1.166 177.531 176.300 0.108 0.000 1.129 121 D CA 0.548 54.601 54.000 0.089 0.000 0.851 121 D CB 0.873 41.711 40.800 0.063 0.000 1.152 121 D HN 0.458 nan 8.370 nan 0.000 0.507 122 E N 2.608 122.857 120.200 0.082 0.000 2.118 122 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 122 E C 0.629 177.253 176.600 0.040 0.000 0.992 122 E CA 0.979 57.416 56.400 0.061 0.000 0.804 122 E CB 0.084 29.811 29.700 0.046 0.000 0.741 122 E HN 0.612 nan 8.360 nan 0.000 0.458 123 D N -1.099 119.334 120.400 0.055 0.000 2.352 123 D HA -0.063 4.576 4.640 -0.001 0.000 0.232 123 D C 1.036 177.362 176.300 0.044 0.000 1.055 123 D CA 0.186 54.202 54.000 0.027 0.000 0.891 123 D CB -0.132 40.703 40.800 0.058 0.000 0.897 123 D HN 0.166 nan 8.370 nan 0.000 0.529 124 F N 0.792 120.681 119.950 -0.102 0.000 2.637 124 F HA 0.129 4.655 4.527 -0.001 0.000 0.284 124 F C 1.909 177.599 175.800 -0.183 0.000 1.105 124 F CA -0.100 57.829 58.000 -0.119 0.000 1.356 124 F CB 0.342 39.271 39.000 -0.118 0.000 1.096 124 F HN -0.256 nan 8.300 nan 0.000 0.616 125 R N 1.307 121.813 120.500 0.010 0.000 2.208 125 R HA -0.297 4.042 4.340 -0.001 0.000 0.262 125 R C 2.028 178.235 176.300 -0.155 0.000 1.166 125 R CA 2.241 58.331 56.100 -0.015 0.000 0.987 125 R CB -1.196 29.124 30.300 0.034 0.000 0.887 125 R HN 0.439 nan 8.270 nan 0.000 0.459 126 K N 0.040 120.230 120.400 -0.349 0.000 2.097 126 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 126 K C 1.492 177.849 176.600 -0.405 0.000 1.050 126 K CA 1.467 57.548 56.287 -0.344 0.000 0.938 126 K CB -0.438 31.828 32.500 -0.390 0.000 0.718 126 K HN 0.153 nan 8.250 nan 0.000 0.442 127 Y N 2.904 122.850 120.300 -0.590 0.000 2.651 127 Y HA -0.106 4.444 4.550 -0.002 0.000 0.293 127 Y C 2.037 177.749 175.900 -0.313 0.000 1.151 127 Y CA 1.271 58.936 58.100 -0.725 0.000 1.362 127 Y CB -0.800 36.958 38.460 -1.171 0.000 0.973 127 Y HN 0.364 nan 8.280 nan 0.000 0.561 128 T N -2.862 111.698 114.554 0.009 0.000 3.186 128 T HA 0.574 4.923 4.350 -0.001 0.000 0.257 128 T C 0.722 175.703 174.700 0.469 0.000 1.029 128 T CA -0.071 62.211 62.100 0.304 0.000 0.916 128 T CB -0.553 68.516 68.868 0.335 0.000 1.041 128 T HN 0.201 nan 8.240 nan 0.000 0.562 129 A N 1.803 124.802 122.820 0.300 0.000 2.498 129 A HA 0.570 4.889 4.320 -0.001 0.000 0.239 129 A C -0.060 177.727 177.584 0.340 0.000 1.068 129 A CA -0.424 51.757 52.037 0.240 0.000 0.766 129 A CB -0.416 18.679 19.000 0.158 0.000 1.003 129 A HN 0.804 nan 8.150 nan 0.000 0.497 130 F N -0.900 119.124 119.950 0.123 0.000 2.692 130 F HA 0.847 5.373 4.527 -0.002 0.000 0.320 130 F C -0.417 175.416 175.800 0.054 0.000 1.123 130 F CA -0.875 57.164 58.000 0.066 0.000 0.961 130 F CB 1.371 40.398 39.000 0.045 0.000 1.383 130 F HN 0.352 nan 8.300 nan 0.000 0.483 131 T N 2.189 116.858 114.554 0.191 0.000 2.928 131 T HA 0.542 4.891 4.350 -0.001 0.000 0.296 131 T C -0.705 174.057 174.700 0.103 0.000 1.000 131 T CA -0.380 61.745 62.100 0.041 0.000 0.989 131 T CB 1.455 70.317 68.868 -0.009 0.000 1.005 131 T HN 0.605 nan 8.240 nan 0.000 0.442 132 I N 5.957 126.575 120.570 0.080 0.000 2.312 132 I HA 0.282 4.451 4.170 -0.001 0.000 0.291 132 I C -1.727 174.385 176.117 -0.008 0.000 1.031 132 I CA -2.152 59.183 61.300 0.057 0.000 1.293 132 I CB 1.228 39.280 38.000 0.087 0.000 1.403 132 I HN 0.335 nan 8.210 nan 0.000 0.484 133 P HA 0.164 nan 4.420 nan 0.000 0.279 133 P C -0.635 176.638 177.300 -0.046 0.000 1.282 133 P CA -0.332 62.742 63.100 -0.043 0.000 0.788 133 P CB 1.176 32.849 31.700 -0.046 0.000 1.139 134 S N -1.052 114.618 115.700 -0.049 0.000 2.715 134 S HA 0.616 5.085 4.470 -0.001 0.000 0.307 134 S C -0.133 174.440 174.600 -0.045 0.000 1.119 134 S CA -0.886 57.285 58.200 -0.047 0.000 0.937 134 S CB 0.524 63.695 63.200 -0.048 0.000 1.150 134 S HN 0.274 nan 8.310 nan 0.000 0.521 135 I N 2.066 122.610 120.570 -0.043 0.000 2.440 135 I HA 0.348 4.517 4.170 -0.001 0.000 0.294 135 I C 0.873 176.969 176.117 -0.035 0.000 0.995 135 I CA -0.203 61.074 61.300 -0.039 0.000 1.306 135 I CB 0.635 38.613 38.000 -0.037 0.000 1.407 135 I HN 0.944 nan 8.210 nan 0.000 0.501 136 N N 4.523 123.204 118.700 -0.032 0.000 2.650 136 N HA -0.294 4.445 4.740 -0.001 0.000 0.249 136 N C 0.010 175.500 175.510 -0.033 0.000 1.155 136 N CA 1.255 54.287 53.050 -0.030 0.000 0.747 136 N CB -0.846 37.626 38.487 -0.025 0.000 1.132 136 N HN 0.826 nan 8.380 nan 0.000 0.564 137 N N -1.480 117.197 118.700 -0.039 0.000 2.776 137 N HA -0.245 4.494 4.740 -0.001 0.000 0.250 137 N C 0.730 176.216 175.510 -0.040 0.000 1.112 137 N CA 1.204 54.229 53.050 -0.042 0.000 0.733 137 N CB -1.373 37.089 38.487 -0.042 0.000 1.097 137 N HN 0.793 nan 8.380 nan 0.000 0.558 138 E N 0.487 120.664 120.200 -0.038 0.000 2.086 138 E HA -0.175 4.174 4.350 -0.001 0.000 0.200 138 E C 0.705 177.281 176.600 -0.040 0.000 1.012 138 E CA 1.908 58.286 56.400 -0.036 0.000 0.812 138 E CB 0.210 29.889 29.700 -0.034 0.000 0.743 138 E HN 0.617 nan 8.360 nan 0.000 0.453 139 T N -2.314 112.213 114.554 -0.045 0.000 2.883 139 T HA 0.525 4.874 4.350 -0.001 0.000 0.296 139 T C -2.797 171.868 174.700 -0.058 0.000 1.117 139 T CA -1.952 60.118 62.100 -0.051 0.000 1.006 139 T CB 1.710 70.546 68.868 -0.052 0.000 1.191 139 T HN -0.209 nan 8.240 nan 0.000 0.508 140 P HA 0.360 nan 4.420 nan 0.000 0.270 140 P C 0.729 177.980 177.300 -0.082 0.000 1.223 140 P CA -0.034 63.022 63.100 -0.074 0.000 0.785 140 P CB 0.009 31.660 31.700 -0.081 0.000 0.923 141 G N 1.015 109.765 108.800 -0.084 0.000 2.732 141 G HA2 0.182 4.141 3.960 -0.001 0.000 0.244 141 G HA3 0.182 4.141 3.960 -0.001 0.000 0.244 141 G C -0.317 174.512 174.900 -0.118 0.000 1.226 141 G CA -0.538 44.511 45.100 -0.085 0.000 0.860 141 G HN 0.442 nan 8.290 nan 0.000 0.583 142 I N 1.421 121.917 120.570 -0.122 0.000 2.297 142 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 142 I C 0.579 176.514 176.117 -0.304 0.000 1.033 142 I CA -0.453 60.715 61.300 -0.220 0.000 1.253 142 I CB 0.759 38.669 38.000 -0.151 0.000 1.396 142 I HN 0.240 nan 8.210 nan 0.000 0.476 143 R N 5.693 125.954 120.500 -0.399 0.000 2.500 143 R HA 0.621 4.960 4.340 -0.001 0.000 0.277 143 R C -1.314 174.587 176.300 -0.665 0.000 1.026 143 R CA -0.620 55.233 56.100 -0.411 0.000 1.058 143 R CB 1.543 31.673 30.300 -0.283 0.000 1.078 143 R HN 0.421 nan 8.270 nan 0.000 0.509 144 Y N -0.812 119.124 120.300 -0.607 0.000 2.624 144 Y HA 0.165 4.714 4.550 -0.002 0.000 0.334 144 Y C -0.196 175.361 175.900 -0.571 0.000 1.155 144 Y CA -0.930 56.792 58.100 -0.630 0.000 1.046 144 Y CB 1.992 39.909 38.460 -0.905 0.000 1.316 144 Y HN 0.524 nan 8.280 nan 0.000 0.457 145 Q N -0.203 119.557 119.800 -0.067 0.000 2.544 145 Q HA 0.603 4.942 4.340 -0.001 0.000 0.291 145 Q C -2.077 173.987 176.000 0.107 0.000 1.068 145 Q CA -1.164 54.691 55.803 0.088 0.000 0.785 145 Q CB 2.415 31.200 28.738 0.078 0.000 1.481 145 Q HN 0.629 nan 8.270 nan 0.000 0.430 146 Y N 0.777 121.206 120.300 0.215 0.000 2.308 146 Y HA 0.247 4.796 4.550 -0.001 0.000 0.329 146 Y C 0.335 176.325 175.900 0.151 0.000 1.111 146 Y CA 0.094 58.325 58.100 0.219 0.000 1.179 146 Y CB 1.501 40.116 38.460 0.257 0.000 1.201 146 Y HN 0.767 nan 8.280 nan 0.000 0.483 147 N N 0.640 119.504 118.700 0.272 0.000 2.254 147 N HA 0.141 4.880 4.740 -0.001 0.000 0.190 147 N C -0.955 174.715 175.510 0.266 0.000 1.107 147 N CA 0.079 53.257 53.050 0.214 0.000 0.869 147 N CB 0.780 39.353 38.487 0.142 0.000 0.983 147 N HN 0.319 nan 8.380 nan 0.000 0.487 148 V N -2.729 117.424 119.914 0.399 0.000 3.167 148 V HA 0.480 4.599 4.120 -0.001 0.000 0.310 148 V C -0.467 175.850 176.094 0.371 0.000 1.207 148 V CA -1.443 61.091 62.300 0.390 0.000 1.059 148 V CB 1.409 33.522 31.823 0.484 0.000 1.079 148 V HN -0.128 nan 8.190 nan 0.000 0.446 149 L N 2.588 123.949 121.223 0.231 0.000 2.477 149 L HA 0.364 4.703 4.340 -0.001 0.000 0.272 149 L C -2.233 174.652 176.870 0.025 0.000 1.157 149 L CA -1.096 53.797 54.840 0.088 0.000 0.889 149 L CB 0.257 42.274 42.059 -0.070 0.000 1.158 149 L HN 0.490 nan 8.230 nan 0.000 0.473 150 P HA 0.174 nan 4.420 nan 0.000 0.284 150 P C -1.059 176.275 177.300 0.058 0.000 1.253 150 P CA -0.712 62.273 63.100 -0.192 0.000 0.800 150 P CB 0.699 31.966 31.700 -0.721 0.000 0.961 151 Q N 1.023 121.035 119.800 0.353 0.000 2.286 151 Q HA 0.320 4.659 4.340 -0.001 0.000 0.290 151 Q C 1.249 177.473 176.000 0.372 0.000 1.049 151 Q CA 1.364 57.401 55.803 0.389 0.000 0.923 151 Q CB -0.262 28.756 28.738 0.466 0.000 1.183 151 Q HN 0.890 nan 8.270 nan 0.000 0.383 152 G N 2.186 111.172 108.800 0.311 0.000 2.213 152 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 152 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 152 G C -0.745 174.384 174.900 0.381 0.000 0.991 152 G CA -0.176 45.162 45.100 0.397 0.000 0.629 152 G HN 0.660 nan 8.290 nan 0.000 0.517 153 W N 2.535 123.742 121.300 -0.154 0.000 2.361 153 W HA 0.756 5.415 4.660 -0.001 0.000 0.309 153 W C 0.938 177.210 176.519 -0.411 0.000 1.122 153 W CA -1.164 55.899 57.345 -0.470 0.000 1.208 153 W CB 0.902 29.820 29.460 -0.904 0.000 1.246 153 W HN -0.007 nan 8.180 nan 0.000 0.490 154 K N 3.072 122.914 120.400 -0.930 0.000 2.442 154 K HA -0.056 4.263 4.320 -0.001 0.000 0.198 154 K C 2.056 177.919 176.600 -1.228 0.000 1.044 154 K CA 1.288 56.877 56.287 -1.162 0.000 0.948 154 K CB -0.073 31.333 32.500 -1.824 0.000 0.762 154 K HN 0.767 nan 8.250 nan 0.000 0.472 155 G N 0.060 107.540 108.800 -2.199 0.000 2.443 155 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.219 155 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.219 155 G C 1.398 175.563 174.900 -1.226 0.000 1.131 155 G CA 0.512 44.466 45.100 -1.910 0.000 0.775 155 G HN 0.172 nan 8.290 nan 0.000 0.547 156 S N 1.520 116.509 115.700 -1.185 0.000 2.348 156 S HA -0.072 4.397 4.470 -0.001 0.000 0.221 156 S C 0.147 174.288 174.600 -0.764 0.000 1.033 156 S CA 1.564 59.258 58.200 -0.842 0.000 1.010 156 S CB -0.736 61.802 63.200 -1.104 0.000 0.891 156 S HN 0.404 nan 8.310 nan 0.000 0.442 157 P HA 0.149 nan 4.420 nan 0.000 0.229 157 P C 1.150 178.365 177.300 -0.143 0.000 1.160 157 P CA 0.985 63.941 63.100 -0.240 0.000 0.777 157 P CB -0.067 31.546 31.700 -0.144 0.000 0.814 158 A N 0.514 123.182 122.820 -0.253 0.000 1.883 158 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 158 A C 2.283 179.784 177.584 -0.138 0.000 1.186 158 A CA 1.619 53.541 52.037 -0.192 0.000 0.624 158 A CB -1.529 17.325 19.000 -0.243 0.000 0.822 158 A HN 0.135 nan 8.150 nan 0.000 0.444 159 I N -2.625 117.891 120.570 -0.091 0.000 2.235 159 I HA -0.116 4.053 4.170 -0.001 0.000 0.241 159 I C 2.191 178.323 176.117 0.026 0.000 1.085 159 I CA 1.080 62.380 61.300 -0.000 0.000 1.378 159 I CB -0.253 37.798 38.000 0.084 0.000 1.076 159 I HN 0.365 nan 8.210 nan 0.000 0.415 160 F N 1.571 121.467 119.950 -0.090 0.000 2.494 160 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 160 F C 2.470 178.251 175.800 -0.032 0.000 1.106 160 F CA 1.224 59.209 58.000 -0.025 0.000 1.452 160 F CB -0.389 38.649 39.000 0.064 0.000 1.085 160 F HN 0.116 nan 8.300 nan 0.000 0.569 161 Q N 0.130 119.936 119.800 0.010 0.000 2.142 161 Q HA -0.326 4.013 4.340 -0.001 0.000 0.213 161 Q C 2.276 178.186 176.000 -0.149 0.000 1.004 161 Q CA 2.914 58.690 55.803 -0.045 0.000 0.883 161 Q CB -0.267 28.441 28.738 -0.050 0.000 0.939 161 Q HN 0.529 nan 8.270 nan 0.000 0.413 162 S N -1.341 114.244 115.700 -0.192 0.000 2.461 162 S HA 0.022 4.491 4.470 -0.001 0.000 0.228 162 S C 1.919 176.358 174.600 -0.268 0.000 1.005 162 S CA 0.855 58.945 58.200 -0.183 0.000 0.942 162 S CB 0.172 63.293 63.200 -0.131 0.000 0.776 162 S HN 0.238 nan 8.310 nan 0.000 0.514 163 S N 1.590 117.008 115.700 -0.471 0.000 2.425 163 S HA 0.156 4.625 4.470 -0.001 0.000 0.225 163 S C 1.720 175.976 174.600 -0.574 0.000 1.024 163 S CA 0.959 58.811 58.200 -0.581 0.000 0.951 163 S CB -0.376 62.277 63.200 -0.911 0.000 0.796 163 S HN 0.455 nan 8.310 nan 0.000 0.498 164 M N 2.200 121.480 119.600 -0.534 0.000 2.159 164 M HA -0.061 4.418 4.480 -0.001 0.000 0.263 164 M C 1.886 178.064 176.300 -0.203 0.000 1.063 164 M CA 1.529 56.694 55.300 -0.226 0.000 1.110 164 M CB -1.215 31.404 32.600 0.032 0.000 1.374 164 M HN 0.141 nan 8.290 nan 0.000 0.411 165 T N 0.579 115.026 114.554 -0.178 0.000 2.788 165 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 165 T C 1.796 176.406 174.700 -0.150 0.000 1.044 165 T CA 1.265 63.290 62.100 -0.125 0.000 1.139 165 T CB -0.128 68.686 68.868 -0.090 0.000 0.867 165 T HN 0.286 nan 8.240 nan 0.000 0.454 166 K N 1.090 121.367 120.400 -0.206 0.000 2.097 166 K HA 0.154 4.473 4.320 -0.001 0.000 0.205 166 K C 2.168 178.567 176.600 -0.335 0.000 1.050 166 K CA 0.791 56.963 56.287 -0.193 0.000 0.938 166 K CB -0.686 31.728 32.500 -0.144 0.000 0.718 166 K HN 0.404 nan 8.250 nan 0.000 0.442 167 I N 0.896 121.111 120.570 -0.590 0.000 2.335 167 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 167 I C 1.905 177.789 176.117 -0.388 0.000 1.129 167 I CA 1.182 61.934 61.300 -0.913 0.000 1.402 167 I CB -0.154 37.318 38.000 -0.880 0.000 1.069 167 I HN 0.007 nan 8.210 nan 0.000 0.424 168 L N -0.617 120.468 121.223 -0.229 0.000 2.556 168 L HA 0.045 4.384 4.340 -0.001 0.000 0.226 168 L C 2.314 179.166 176.870 -0.031 0.000 1.089 168 L CA -0.025 54.745 54.840 -0.116 0.000 0.864 168 L CB -0.315 41.691 42.059 -0.088 0.000 1.067 168 L HN 0.077 nan 8.230 nan 0.000 0.477 169 E N 1.932 122.109 120.200 -0.038 0.000 2.048 169 E HA -0.209 4.140 4.350 -0.001 0.000 0.202 169 E C -0.584 176.036 176.600 0.034 0.000 1.021 169 E CA 2.181 58.582 56.400 0.003 0.000 0.825 169 E CB -1.301 28.400 29.700 0.003 0.000 0.756 169 E HN 0.239 nan 8.360 nan 0.000 0.454 170 P HA -0.170 nan 4.420 nan 0.000 0.216 170 P C 1.672 178.991 177.300 0.032 0.000 1.153 170 P CA 1.350 64.506 63.100 0.093 0.000 0.858 170 P CB -0.381 31.446 31.700 0.212 0.000 0.789 171 F N 0.733 120.563 119.950 -0.201 0.000 2.234 171 F HA -0.046 4.481 4.527 -0.001 0.000 0.299 171 F C 2.586 178.303 175.800 -0.139 0.000 1.087 171 F CA 1.177 59.004 58.000 -0.288 0.000 1.340 171 F CB -0.254 38.404 39.000 -0.570 0.000 1.031 171 F HN -0.301 nan 8.300 nan 0.000 0.500 172 R N 0.283 120.829 120.500 0.076 0.000 2.066 172 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 172 R C 2.370 178.637 176.300 -0.056 0.000 1.131 172 R CA 1.305 57.421 56.100 0.027 0.000 0.955 172 R CB -0.376 29.953 30.300 0.048 0.000 0.851 172 R HN 0.149 nan 8.270 nan 0.000 0.432 173 K N 0.759 121.132 120.400 -0.044 0.000 2.089 173 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 173 K C 1.800 178.346 176.600 -0.089 0.000 1.048 173 K CA 1.828 58.087 56.287 -0.047 0.000 0.926 173 K CB 0.065 32.554 32.500 -0.019 0.000 0.714 173 K HN 0.300 nan 8.250 nan 0.000 0.448 174 Q N -0.553 119.151 119.800 -0.159 0.000 2.402 174 Q HA 0.002 4.341 4.340 -0.001 0.000 0.206 174 Q C -0.430 175.415 176.000 -0.260 0.000 0.919 174 Q CA 0.437 56.123 55.803 -0.195 0.000 0.923 174 Q CB 0.421 29.035 28.738 -0.207 0.000 1.048 174 Q HN 0.248 nan 8.270 nan 0.000 0.515 175 N N 0.763 119.265 118.700 -0.330 0.000 2.762 175 N HA 0.120 4.859 4.740 -0.001 0.000 0.252 175 N C -2.357 173.078 175.510 -0.125 0.000 1.269 175 N CA -1.200 51.699 53.050 -0.251 0.000 0.799 175 N CB 1.217 39.485 38.487 -0.366 0.000 1.173 175 N HN -0.055 nan 8.380 nan 0.000 0.516 176 P HA -0.023 nan 4.420 nan 0.000 0.229 176 P C -0.287 177.000 177.300 -0.022 0.000 1.160 176 P CA 0.910 63.985 63.100 -0.042 0.000 0.777 176 P CB 0.423 32.100 31.700 -0.037 0.000 0.814 177 D N 0.042 120.429 120.400 -0.022 0.000 2.434 177 D HA 0.194 4.833 4.640 -0.001 0.000 0.232 177 D C 0.525 176.834 176.300 0.016 0.000 1.166 177 D CA 0.176 54.173 54.000 -0.006 0.000 0.830 177 D CB -0.031 40.765 40.800 -0.007 0.000 0.960 177 D HN 0.286 nan 8.370 nan 0.000 0.497 178 I N 0.731 121.319 120.570 0.030 0.000 2.474 178 I HA 0.235 4.404 4.170 -0.001 0.000 0.294 178 I C -0.202 175.964 176.117 0.080 0.000 1.005 178 I CA -1.018 60.330 61.300 0.080 0.000 1.113 178 I CB 2.445 40.532 38.000 0.144 0.000 1.289 178 I HN -0.366 nan 8.210 nan 0.000 0.436 179 V N 7.140 127.101 119.914 0.078 0.000 2.398 179 V HA 0.478 4.597 4.120 -0.001 0.000 0.286 179 V C -0.031 176.128 176.094 0.108 0.000 1.026 179 V CA -0.427 61.912 62.300 0.065 0.000 0.868 179 V CB 1.643 33.475 31.823 0.015 0.000 0.982 179 V HN 0.467 nan 8.190 nan 0.000 0.443 180 I N 5.278 125.918 120.570 0.118 0.000 2.436 180 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 180 I C -1.348 174.897 176.117 0.215 0.000 1.010 180 I CA -0.721 60.664 61.300 0.142 0.000 1.098 180 I CB 1.931 39.980 38.000 0.081 0.000 1.266 180 I HN 0.644 nan 8.210 nan 0.000 0.434 181 Y N 6.143 126.516 120.300 0.123 0.000 2.406 181 Y HA 0.403 4.953 4.550 -0.001 0.000 0.340 181 Y C -0.821 175.225 175.900 0.243 0.000 0.975 181 Y CA -0.987 57.197 58.100 0.140 0.000 1.056 181 Y CB 1.725 40.247 38.460 0.103 0.000 1.210 181 Y HN 0.549 nan 8.280 nan 0.000 0.448 182 Q N 5.726 125.343 119.800 -0.306 0.000 2.314 182 Q HA 0.322 4.661 4.340 -0.001 0.000 0.259 182 Q C -2.195 173.484 176.000 -0.535 0.000 0.951 182 Q CA -0.745 54.905 55.803 -0.255 0.000 0.909 182 Q CB 0.943 29.639 28.738 -0.070 0.000 1.236 182 Q HN 0.771 nan 8.270 nan 0.000 0.444 183 Y N 6.843 126.942 120.300 -0.335 0.000 2.376 183 Y HA 0.308 4.857 4.550 -0.002 0.000 0.326 183 Y C 0.124 176.062 175.900 0.063 0.000 0.970 183 Y CA -0.357 57.628 58.100 -0.191 0.000 1.248 183 Y CB 0.508 38.878 38.460 -0.149 0.000 1.117 183 Y HN 0.985 nan 8.280 nan 0.000 0.476 184 M N 1.357 120.665 119.600 -0.487 0.000 7.319 184 M HA -0.425 4.054 4.480 -0.001 0.000 0.305 184 M C 0.268 176.617 176.300 0.081 0.000 0.480 184 M CA 2.070 57.226 55.300 -0.241 0.000 1.311 184 M CB -0.945 31.581 32.600 -0.123 0.000 0.421 184 M HN 0.575 nan 8.290 nan 0.000 0.673 185 D N 1.132 121.651 120.400 0.199 0.000 2.363 185 D HA 0.102 4.741 4.640 -0.001 0.000 0.220 185 D C -0.151 176.183 176.300 0.056 0.000 0.994 185 D CA 0.886 54.979 54.000 0.154 0.000 0.890 185 D CB -0.091 40.801 40.800 0.153 0.000 0.906 185 D HN 0.302 nan 8.370 nan 0.000 0.530 186 D N 0.099 120.586 120.400 0.146 0.000 2.269 186 D HA 0.274 4.913 4.640 -0.001 0.000 0.244 186 D C -0.414 175.900 176.300 0.023 0.000 0.992 186 D CA -0.667 53.362 54.000 0.049 0.000 0.894 186 D CB 2.379 43.200 40.800 0.036 0.000 1.248 186 D HN -0.145 nan 8.370 nan 0.000 0.468 187 L N 1.634 122.796 121.223 -0.101 0.000 2.295 187 L HA 0.305 4.644 4.340 -0.001 0.000 0.285 187 L C -1.156 175.615 176.870 -0.166 0.000 1.035 187 L CA -0.538 54.270 54.840 -0.053 0.000 0.806 187 L CB 0.605 42.622 42.059 -0.071 0.000 1.214 187 L HN 0.244 nan 8.230 nan 0.000 0.426 188 Y N 3.531 123.876 120.300 0.075 0.000 2.331 188 Y HA 0.600 5.149 4.550 -0.001 0.000 0.338 188 Y C -0.191 175.764 175.900 0.092 0.000 0.992 188 Y CA -0.838 57.329 58.100 0.113 0.000 1.121 188 Y CB 1.692 40.277 38.460 0.208 0.000 1.184 188 Y HN 0.198 nan 8.280 nan 0.000 0.469 189 V N 3.001 123.007 119.914 0.153 0.000 2.409 189 V HA 0.774 4.893 4.120 -0.001 0.000 0.290 189 V C 0.119 176.320 176.094 0.178 0.000 1.017 189 V CA -0.836 61.541 62.300 0.129 0.000 0.841 189 V CB 1.444 33.294 31.823 0.045 0.000 1.003 189 V HN 0.918 nan 8.190 nan 0.000 0.426 190 G N 2.660 111.553 108.800 0.154 0.000 2.495 190 G HA2 0.785 4.744 3.960 -0.001 0.000 0.318 190 G HA3 0.785 4.744 3.960 -0.001 0.000 0.318 190 G C -0.538 174.444 174.900 0.135 0.000 1.257 190 G CA -0.265 44.905 45.100 0.117 0.000 0.962 190 G HN 0.964 nan 8.290 nan 0.000 0.483 191 S N -0.222 115.551 115.700 0.121 0.000 2.618 191 S HA 0.497 4.967 4.470 -0.001 0.000 0.277 191 S C -0.742 173.873 174.600 0.026 0.000 1.138 191 S CA -0.799 57.479 58.200 0.129 0.000 0.844 191 S CB 2.426 65.814 63.200 0.313 0.000 1.127 191 S HN 0.327 nan 8.310 nan 0.000 0.474 192 D N 0.842 121.260 120.400 0.029 0.000 2.342 192 D HA 0.286 4.925 4.640 -0.001 0.000 0.221 192 D C 0.353 176.664 176.300 0.018 0.000 1.101 192 D CA 0.072 54.071 54.000 -0.001 0.000 0.837 192 D CB 0.017 40.813 40.800 -0.007 0.000 0.938 192 D HN 0.441 nan 8.370 nan 0.000 0.508 193 L N 0.833 122.094 121.223 0.063 0.000 2.472 193 L HA 0.077 4.416 4.340 -0.001 0.000 0.260 193 L C 1.260 178.167 176.870 0.062 0.000 1.209 193 L CA -0.293 54.593 54.840 0.076 0.000 0.817 193 L CB 0.522 42.655 42.059 0.124 0.000 1.106 193 L HN -0.070 nan 8.230 nan 0.000 0.479 194 E N 0.811 121.044 120.200 0.055 0.000 2.436 194 E HA -0.112 4.237 4.350 -0.001 0.000 0.262 194 E C 0.798 177.447 176.600 0.082 0.000 1.063 194 E CA -0.097 56.331 56.400 0.047 0.000 0.944 194 E CB 0.882 30.605 29.700 0.038 0.000 0.950 194 E HN 0.486 nan 8.360 nan 0.000 0.444 195 I N 4.225 124.837 120.570 0.071 0.000 2.264 195 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 195 I C 1.913 178.110 176.117 0.134 0.000 1.111 195 I CA 2.202 63.569 61.300 0.111 0.000 1.382 195 I CB -0.696 37.358 38.000 0.089 0.000 1.060 195 I HN 0.697 nan 8.210 nan 0.000 0.418 196 G N -0.583 108.272 108.800 0.091 0.000 2.446 196 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 196 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 196 G C 1.526 176.477 174.900 0.086 0.000 1.168 196 G CA 0.838 45.985 45.100 0.079 0.000 0.771 196 G HN 0.541 nan 8.290 nan 0.000 0.551 197 Q N -0.895 118.959 119.800 0.090 0.000 2.230 197 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 197 Q C 2.170 178.232 176.000 0.103 0.000 0.963 197 Q CA 1.114 56.967 55.803 0.082 0.000 0.866 197 Q CB -0.145 28.636 28.738 0.071 0.000 0.931 197 Q HN 0.749 nan 8.270 nan 0.000 0.452 198 H N 1.348 120.449 119.070 0.052 0.000 2.261 198 H HA -0.014 4.541 4.556 -0.002 0.000 0.301 198 H C 2.001 177.366 175.328 0.062 0.000 1.067 198 H CA 1.653 57.736 56.048 0.058 0.000 1.297 198 H CB 0.259 30.052 29.762 0.052 0.000 1.377 198 H HN 0.004 nan 8.280 nan 0.000 0.492 199 R N -0.383 120.177 120.500 0.100 0.000 2.139 199 R HA -0.122 4.217 4.340 -0.001 0.000 0.243 199 R C 2.172 178.469 176.300 -0.005 0.000 1.145 199 R CA 1.663 57.785 56.100 0.036 0.000 0.976 199 R CB -0.999 29.352 30.300 0.085 0.000 0.866 199 R HN 0.406 nan 8.270 nan 0.000 0.449 200 T N 1.564 116.130 114.554 0.020 0.000 2.737 200 T HA -0.060 4.290 4.350 -0.001 0.000 0.265 200 T C 1.795 176.516 174.700 0.035 0.000 1.038 200 T CA 1.008 63.126 62.100 0.030 0.000 1.144 200 T CB 0.006 68.900 68.868 0.043 0.000 0.866 200 T HN 0.121 nan 8.240 nan 0.000 0.434 201 K N 0.866 121.278 120.400 0.020 0.000 2.097 201 K HA 0.072 4.392 4.320 -0.001 0.000 0.206 201 K C 2.192 178.842 176.600 0.082 0.000 1.049 201 K CA 0.941 57.291 56.287 0.105 0.000 0.933 201 K CB -0.613 31.956 32.500 0.115 0.000 0.717 201 K HN 0.381 nan 8.250 nan 0.000 0.442 202 I N 1.113 121.627 120.570 -0.093 0.000 2.315 202 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 202 I C 2.523 178.607 176.117 -0.055 0.000 1.117 202 I CA 0.964 62.188 61.300 -0.127 0.000 1.404 202 I CB -0.081 37.807 38.000 -0.187 0.000 1.071 202 I HN 0.112 nan 8.210 nan 0.000 0.419 203 E N 0.903 121.095 120.200 -0.013 0.000 2.118 203 E HA -0.298 4.051 4.350 -0.001 0.000 0.195 203 E C 1.955 178.581 176.600 0.042 0.000 0.992 203 E CA 1.553 57.961 56.400 0.013 0.000 0.804 203 E CB -0.069 29.645 29.700 0.023 0.000 0.741 203 E HN 0.563 nan 8.360 nan 0.000 0.458 204 E N -0.084 120.173 120.200 0.095 0.000 2.107 204 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 204 E C 2.343 179.088 176.600 0.243 0.000 0.982 204 E CA 0.342 56.855 56.400 0.188 0.000 0.809 204 E CB -0.104 29.770 29.700 0.290 0.000 0.756 204 E HN 0.236 nan 8.360 nan 0.000 0.459 205 L N 0.924 122.175 121.223 0.047 0.000 2.141 205 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 205 L C 2.288 179.128 176.870 -0.050 0.000 1.094 205 L CA 1.062 55.755 54.840 -0.246 0.000 0.763 205 L CB -0.207 41.415 42.059 -0.728 0.000 0.908 205 L HN 0.183 nan 8.230 nan 0.000 0.437 206 R N -0.711 119.773 120.500 -0.026 0.000 2.241 206 R HA -0.144 4.195 4.340 -0.001 0.000 0.224 206 R C 2.009 178.332 176.300 0.038 0.000 1.101 206 R CA 0.688 56.788 56.100 -0.000 0.000 0.995 206 R CB -0.074 30.220 30.300 -0.010 0.000 0.870 206 R HN 0.522 nan 8.270 nan 0.000 0.463 207 Q N -0.237 119.589 119.800 0.043 0.000 2.137 207 Q HA -0.068 4.271 4.340 -0.001 0.000 0.198 207 Q C 1.984 177.995 176.000 0.019 0.000 0.960 207 Q CA 1.167 56.970 55.803 0.001 0.000 0.847 207 Q CB -0.240 28.460 28.738 -0.063 0.000 0.915 207 Q HN 0.587 nan 8.270 nan 0.000 0.448 208 H N 0.393 119.532 119.070 0.115 0.000 2.290 208 H HA -0.108 4.447 4.556 -0.002 0.000 0.298 208 H C 2.183 177.679 175.328 0.280 0.000 1.087 208 H CA 1.101 57.282 56.048 0.221 0.000 1.291 208 H CB -0.013 29.841 29.762 0.154 0.000 1.369 208 H HN 0.096 nan 8.280 nan 0.000 0.492 209 L N 0.634 122.009 121.223 0.253 0.000 1.990 209 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 209 L C 2.673 179.679 176.870 0.227 0.000 1.072 209 L CA 1.054 56.005 54.840 0.186 0.000 0.755 209 L CB -1.233 40.860 42.059 0.057 0.000 0.889 209 L HN 0.201 nan 8.230 nan 0.000 0.432 210 L N -0.511 120.798 121.223 0.143 0.000 2.089 210 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 210 L C 2.428 179.368 176.870 0.116 0.000 1.079 210 L CA 1.661 56.562 54.840 0.102 0.000 0.758 210 L CB -0.761 41.328 42.059 0.050 0.000 0.891 210 L HN 0.161 nan 8.230 nan 0.000 0.433 211 R N -1.589 118.992 120.500 0.135 0.000 2.377 211 R HA -0.120 4.219 4.340 -0.001 0.000 0.207 211 R C 1.093 177.374 176.300 -0.032 0.000 1.075 211 R CA 0.665 56.766 56.100 0.002 0.000 1.035 211 R CB -0.489 29.745 30.300 -0.111 0.000 0.857 211 R HN 0.540 nan 8.270 nan 0.000 0.475 212 W N -1.448 119.879 121.300 0.045 0.000 2.284 212 W HA 0.318 4.977 4.660 -0.002 0.000 0.334 212 W C 0.632 177.190 176.519 0.066 0.000 0.917 212 W CA 0.507 57.890 57.345 0.064 0.000 1.621 212 W CB 0.914 30.426 29.460 0.086 0.000 1.129 212 W HN 0.265 nan 8.180 nan 0.000 0.528 213 G N 1.509 110.444 108.800 0.225 0.000 4.244 213 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.222 213 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.222 213 G C 0.216 175.184 174.900 0.114 0.000 1.665 213 G CA -0.209 44.983 45.100 0.153 0.000 1.315 213 G HN 0.068 nan 8.290 nan 0.000 0.637 214 L N 1.784 123.068 121.223 0.101 0.000 2.653 214 L HA 0.450 4.789 4.340 -0.001 0.000 0.288 214 L C 0.375 177.262 176.870 0.028 0.000 1.243 214 L CA 0.665 55.520 54.840 0.024 0.000 0.906 214 L CB -0.424 41.611 42.059 -0.039 0.000 1.154 214 L HN 0.430 nan 8.230 nan 0.000 0.498 232 Y N 2.957 123.243 120.300 -0.024 0.000 2.713 232 Y HA 0.373 4.922 4.550 -0.001 0.000 0.341 232 Y C 0.336 176.236 175.900 -0.000 0.000 1.167 232 Y CA -0.043 58.051 58.100 -0.011 0.000 1.503 232 Y CB -0.149 38.299 38.460 -0.021 0.000 1.199 232 Y HN 0.330 nan 8.280 nan 0.000 0.525 233 E N 6.636 126.979 120.200 0.238 0.000 2.035 233 E HA 0.331 4.680 4.350 -0.001 0.000 0.271 233 E C -0.946 175.482 176.600 -0.286 0.000 0.953 233 E CA -0.361 55.998 56.400 -0.068 0.000 0.777 233 E CB 0.668 30.383 29.700 0.025 0.000 1.104 233 E HN 0.591 nan 8.360 nan 0.000 0.408 234 L N 2.830 123.777 121.223 -0.459 0.000 2.352 234 L HA 0.432 4.771 4.340 -0.001 0.000 0.269 234 L C -0.051 176.382 176.870 -0.728 0.000 1.034 234 L CA -0.828 53.765 54.840 -0.412 0.000 0.806 234 L CB 1.119 43.031 42.059 -0.244 0.000 1.244 234 L HN 0.489 nan 8.230 nan 0.000 0.447 235 H N 1.402 120.328 119.070 -0.240 0.000 2.854 235 H HA 0.206 4.761 4.556 -0.001 0.000 0.275 235 H C -2.114 172.735 175.328 -0.797 0.000 1.198 235 H CA -1.535 54.292 56.048 -0.369 0.000 1.489 235 H CB 1.527 31.179 29.762 -0.182 0.000 1.519 235 H HN 0.340 nan 8.280 nan 0.000 0.503 236 P HA -0.105 nan 4.420 nan 0.000 0.217 236 P C 1.498 178.346 177.300 -0.754 0.000 1.154 236 P CA 0.788 62.908 63.100 -1.633 0.000 0.841 236 P CB 0.495 31.494 31.700 -1.167 0.000 0.790 237 D N 1.175 121.338 120.400 -0.394 0.000 2.149 237 D HA -0.202 4.437 4.640 -0.001 0.000 0.198 237 D C 1.022 177.261 176.300 -0.102 0.000 0.990 237 D CA 1.390 55.282 54.000 -0.180 0.000 0.839 237 D CB -0.747 39.979 40.800 -0.124 0.000 0.948 237 D HN 0.144 nan 8.370 nan 0.000 0.460 238 K N -0.513 119.815 120.400 -0.120 0.000 2.546 238 K HA 0.053 4.373 4.320 -0.001 0.000 0.198 238 K C -0.336 176.352 176.600 0.146 0.000 1.028 238 K CA -0.269 56.017 56.287 -0.001 0.000 1.150 238 K CB -0.028 32.470 32.500 -0.003 0.000 0.876 238 K HN 0.153 nan 8.250 nan 0.000 0.508 239 W N 2.356 123.678 121.300 0.037 0.000 2.433 239 W HA 0.151 4.811 4.660 -0.002 0.000 0.331 239 W C 0.257 176.798 176.519 0.036 0.000 1.110 239 W CA -0.985 56.387 57.345 0.044 0.000 1.450 239 W CB -0.432 29.047 29.460 0.031 0.000 1.348 239 W HN -0.035 nan 8.180 nan 0.000 0.415 240 T N -1.227 113.473 114.554 0.243 0.000 2.949 240 T HA 0.616 4.965 4.350 -0.001 0.000 0.287 240 T C 0.510 175.282 174.700 0.120 0.000 1.034 240 T CA -0.946 61.243 62.100 0.150 0.000 1.018 240 T CB 1.257 70.187 68.868 0.103 0.000 1.135 240 T HN 0.196 nan 8.240 nan 0.000 0.532 241 V N -0.780 119.190 119.914 0.093 0.000 3.230 241 V HA 0.195 4.314 4.120 -0.001 0.000 0.302 241 V C 0.257 176.391 176.094 0.066 0.000 1.158 241 V CA -0.417 61.930 62.300 0.079 0.000 1.279 241 V CB -0.328 31.539 31.823 0.073 0.000 0.983 241 V HN 0.921 nan 8.190 nan 0.000 0.506 242 Q N 3.310 123.143 119.800 0.056 0.000 2.560 242 Q HA 0.483 4.823 4.340 -0.001 0.000 0.238 242 Q C -2.656 173.416 176.000 0.121 0.000 1.079 242 Q CA -2.166 53.676 55.803 0.066 0.000 0.866 242 Q CB 0.631 29.376 28.738 0.012 0.000 1.153 242 Q HN 0.763 nan 8.270 nan 0.000 0.530 243 P HA 0.107 nan 4.420 nan 0.000 0.271 243 P C -0.406 176.974 177.300 0.132 0.000 1.220 243 P CA -0.053 63.102 63.100 0.093 0.000 0.768 243 P CB 0.514 32.237 31.700 0.039 0.000 0.848 244 I N 2.910 123.582 120.570 0.170 0.000 2.769 244 I HA -0.047 4.122 4.170 -0.001 0.000 0.285 244 I C 0.344 176.527 176.117 0.109 0.000 1.173 244 I CA 0.352 61.765 61.300 0.189 0.000 1.389 244 I CB 0.015 38.145 38.000 0.216 0.000 1.404 244 I HN 0.044 nan 8.210 nan 0.000 0.544 245 V N 8.381 128.364 119.914 0.116 0.000 2.383 245 V HA 0.315 4.434 4.120 -0.001 0.000 0.275 245 V C 0.321 176.470 176.094 0.093 0.000 1.036 245 V CA -0.472 61.879 62.300 0.085 0.000 0.889 245 V CB 1.216 33.086 31.823 0.079 0.000 0.985 245 V HN 0.442 nan 8.190 nan 0.000 0.459 246 L N 7.288 128.563 121.223 0.086 0.000 2.360 246 L HA 0.639 4.978 4.340 -0.001 0.000 0.271 246 L C -1.966 174.979 176.870 0.126 0.000 1.057 246 L CA -1.867 53.045 54.840 0.120 0.000 0.803 246 L CB 0.527 42.657 42.059 0.118 0.000 1.207 246 L HN 0.404 nan 8.230 nan 0.000 0.445 247 P HA 0.191 nan 4.420 nan 0.000 0.274 247 P C -1.398 175.986 177.300 0.140 0.000 1.246 247 P CA -0.477 62.678 63.100 0.090 0.000 0.795 247 P CB 0.609 32.303 31.700 -0.011 0.000 1.006 248 E N 1.114 121.339 120.200 0.041 0.000 2.199 248 E HA 0.677 5.026 4.350 -0.001 0.000 0.269 248 E C -0.560 175.981 176.600 -0.100 0.000 0.899 248 E CA -0.982 55.454 56.400 0.059 0.000 0.772 248 E CB 1.869 31.602 29.700 0.055 0.000 1.155 248 E HN 0.397 nan 8.360 nan 0.000 0.408 249 K N 0.769 121.084 120.400 -0.142 0.000 2.597 249 K HA 0.355 4.674 4.320 -0.001 0.000 0.282 249 K C -1.802 174.670 176.600 -0.212 0.000 0.975 249 K CA -1.156 54.935 56.287 -0.327 0.000 0.867 249 K CB 1.058 33.132 32.500 -0.711 0.000 1.465 249 K HN 0.514 nan 8.250 nan 0.000 0.417 250 D N -0.110 120.186 120.400 -0.173 0.000 2.229 250 D HA 0.267 4.906 4.640 -0.001 0.000 0.249 250 D C -0.315 175.909 176.300 -0.126 0.000 1.027 250 D CA -0.399 53.556 54.000 -0.075 0.000 0.923 250 D CB 1.618 42.393 40.800 -0.041 0.000 1.174 250 D HN 0.656 nan 8.370 nan 0.000 0.443 251 S N 0.245 115.937 115.700 -0.013 0.000 3.391 251 S HA -0.193 4.276 4.470 -0.001 0.000 0.458 251 S C -0.991 173.586 174.600 -0.038 0.000 0.812 251 S CA -0.363 57.841 58.200 0.007 0.000 1.366 251 S CB -1.414 61.773 63.200 -0.021 0.000 0.943 251 S HN 0.451 nan 8.310 nan 0.000 0.680 252 W N 3.034 124.335 121.300 0.002 0.000 2.316 252 W HA 0.531 5.190 4.660 -0.001 0.000 0.311 252 W C 1.050 177.572 176.519 0.004 0.000 1.217 252 W CA -0.205 57.142 57.345 0.004 0.000 1.199 252 W CB 1.275 30.738 29.460 0.004 0.000 1.202 252 W HN 0.455 nan 8.180 nan 0.000 0.528 253 T N 1.895 116.601 114.554 0.254 0.000 2.943 253 T HA 0.158 4.508 4.350 -0.001 0.000 0.284 253 T C 1.155 175.951 174.700 0.161 0.000 1.015 253 T CA -0.683 61.508 62.100 0.152 0.000 1.042 253 T CB 1.516 70.435 68.868 0.084 0.000 1.055 253 T HN 0.248 nan 8.240 nan 0.000 0.500 254 V N 3.601 123.576 119.914 0.103 0.000 2.222 254 V HA -0.262 3.857 4.120 -0.001 0.000 0.252 254 V C 2.739 178.888 176.094 0.091 0.000 1.060 254 V CA 2.317 64.666 62.300 0.081 0.000 1.027 254 V CB -0.691 31.164 31.823 0.054 0.000 0.644 254 V HN 0.870 nan 8.190 nan 0.000 0.448 255 N N 0.256 119.005 118.700 0.081 0.000 2.073 255 N HA -0.250 4.489 4.740 -0.001 0.000 0.199 255 N C 1.526 177.111 175.510 0.124 0.000 1.023 255 N CA 2.454 55.554 53.050 0.083 0.000 0.880 255 N CB -0.465 38.058 38.487 0.061 0.000 1.052 255 N HN 0.575 nan 8.380 nan 0.000 0.449 256 D N 0.616 121.119 120.400 0.171 0.000 2.144 256 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 256 D C 2.102 178.601 176.300 0.332 0.000 0.984 256 D CA 0.567 54.729 54.000 0.270 0.000 0.834 256 D CB -0.247 40.754 40.800 0.336 0.000 0.955 256 D HN 0.388 nan 8.370 nan 0.000 0.465 257 I N 0.952 121.671 120.570 0.248 0.000 2.179 257 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 257 I C 2.393 178.555 176.117 0.075 0.000 1.088 257 I CA 1.059 62.417 61.300 0.097 0.000 1.357 257 I CB -1.090 36.919 38.000 0.017 0.000 1.051 257 I HN 0.068 nan 8.210 nan 0.000 0.409 258 Q N 1.122 120.974 119.800 0.087 0.000 2.014 258 Q HA -0.233 4.106 4.340 -0.001 0.000 0.207 258 Q C 2.316 178.380 176.000 0.106 0.000 0.993 258 Q CA 1.827 57.678 55.803 0.079 0.000 0.850 258 Q CB -0.158 28.626 28.738 0.076 0.000 0.916 258 Q HN 0.451 nan 8.270 nan 0.000 0.417 259 K N 0.414 120.893 120.400 0.132 0.000 2.089 259 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 259 K C 2.124 178.825 176.600 0.170 0.000 1.048 259 K CA 1.093 57.479 56.287 0.165 0.000 0.926 259 K CB -0.274 32.320 32.500 0.157 0.000 0.714 259 K HN 0.251 nan 8.250 nan 0.000 0.448 260 L N 0.667 121.979 121.223 0.149 0.000 2.005 260 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 260 L C 2.505 179.394 176.870 0.032 0.000 1.072 260 L CA 1.265 56.168 54.840 0.105 0.000 0.744 260 L CB -0.400 41.688 42.059 0.048 0.000 0.895 260 L HN 0.116 nan 8.230 nan 0.000 0.433 261 V N -0.481 119.438 119.914 0.009 0.000 2.407 261 V HA -0.149 3.970 4.120 -0.001 0.000 0.248 261 V C 2.218 178.303 176.094 -0.014 0.000 1.055 261 V CA 1.977 64.265 62.300 -0.019 0.000 1.049 261 V CB -0.951 30.859 31.823 -0.020 0.000 0.662 261 V HN 0.534 nan 8.190 nan 0.000 0.455 262 G N 0.051 108.882 108.800 0.051 0.000 2.628 262 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.217 262 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.217 262 G C 1.622 176.436 174.900 -0.144 0.000 1.240 262 G CA 1.351 46.511 45.100 0.100 0.000 0.792 262 G HN 0.594 nan 8.290 nan 0.000 0.593 263 K N -0.141 120.218 120.400 -0.068 0.000 2.063 263 K HA 0.007 4.326 4.320 -0.001 0.000 0.208 263 K C 2.681 179.159 176.600 -0.203 0.000 1.048 263 K CA 1.104 57.228 56.287 -0.271 0.000 0.928 263 K CB -0.288 32.270 32.500 0.096 0.000 0.713 263 K HN 0.347 nan 8.250 nan 0.000 0.442 264 L N 1.454 122.610 121.223 -0.111 0.000 2.017 264 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 264 L C 2.572 179.342 176.870 -0.167 0.000 1.073 264 L CA 1.654 56.426 54.840 -0.114 0.000 0.745 264 L CB -0.733 41.277 42.059 -0.083 0.000 0.894 264 L HN 0.452 nan 8.230 nan 0.000 0.432 265 N N -0.334 118.267 118.700 -0.165 0.000 2.060 265 N HA -0.307 4.432 4.740 -0.001 0.000 0.195 265 N C 1.935 177.314 175.510 -0.219 0.000 1.028 265 N CA 2.207 55.163 53.050 -0.157 0.000 0.861 265 N CB -0.275 38.146 38.487 -0.111 0.000 1.029 265 N HN 0.510 nan 8.380 nan 0.000 0.428 266 W N 1.375 122.301 121.300 -0.624 0.000 2.518 266 W HA 0.246 4.905 4.660 -0.001 0.000 0.273 266 W C 2.269 178.457 176.519 -0.552 0.000 1.247 266 W CA 1.072 57.992 57.345 -0.708 0.000 1.288 266 W CB -0.209 28.383 29.460 -1.447 0.000 1.107 266 W HN 0.161 nan 8.180 nan 0.000 0.586 267 A N 0.673 123.070 122.820 -0.704 0.000 1.972 267 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 267 A C 1.553 178.801 177.584 -0.560 0.000 1.169 267 A CA 1.293 52.861 52.037 -0.782 0.000 0.635 267 A CB -1.358 17.462 19.000 -0.300 0.000 0.810 267 A HN 0.267 nan 8.150 nan 0.000 0.446 268 S N -1.859 113.611 115.700 -0.383 0.000 2.585 268 S HA 0.470 4.940 4.470 -0.001 0.000 0.273 268 S C 0.353 174.744 174.600 -0.349 0.000 1.339 268 S CA 0.270 58.310 58.200 -0.267 0.000 1.028 268 S CB 1.481 64.582 63.200 -0.165 0.000 0.906 268 S HN 0.562 nan 8.310 nan 0.000 0.528 269 Q N -1.101 118.551 119.800 -0.248 0.000 7.609 269 Q HA -0.179 4.160 4.340 -0.001 0.000 0.355 269 Q C 0.988 176.844 176.000 -0.239 0.000 1.059 269 Q CA 1.263 56.963 55.803 -0.171 0.000 0.556 269 Q CB -1.488 27.210 28.738 -0.066 0.000 0.231 269 Q HN 0.884 nan 8.270 nan 0.000 0.905 270 I N -3.069 117.186 120.570 -0.526 0.000 3.565 270 I HA 0.171 4.340 4.170 -0.001 0.000 0.287 270 I C 0.281 176.086 176.117 -0.520 0.000 1.193 270 I CA 0.408 61.367 61.300 -0.568 0.000 1.402 270 I CB 0.290 37.784 38.000 -0.842 0.000 1.284 270 I HN 0.035 nan 8.210 nan 0.000 0.454 271 Y N 4.513 124.619 120.300 -0.324 0.000 2.504 271 Y HA 0.412 4.962 4.550 -0.001 0.000 0.351 271 Y C -2.241 173.565 175.900 -0.157 0.000 0.988 271 Y CA -2.385 55.585 58.100 -0.215 0.000 1.239 271 Y CB 0.430 38.756 38.460 -0.224 0.000 1.128 271 Y HN 0.047 nan 8.280 nan 0.000 0.525 272 P HA 0.091 nan 4.420 nan 0.000 0.263 272 P C 0.731 178.047 177.300 0.026 0.000 1.247 272 P CA 0.963 64.084 63.100 0.036 0.000 0.876 272 P CB 0.378 32.120 31.700 0.070 0.000 0.928 273 G N 3.435 112.231 108.800 -0.006 0.000 2.336 273 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.194 273 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.194 273 G C 0.165 175.042 174.900 -0.039 0.000 0.999 273 G CA -0.635 44.453 45.100 -0.020 0.000 0.669 273 G HN 0.411 nan 8.290 nan 0.000 0.482 274 I N 2.488 123.029 120.570 -0.047 0.000 2.919 274 I HA 0.095 4.264 4.170 -0.001 0.000 0.299 274 I C 0.574 176.651 176.117 -0.067 0.000 1.221 274 I CA 1.168 62.427 61.300 -0.068 0.000 1.424 274 I CB -0.219 37.730 38.000 -0.086 0.000 1.358 274 I HN 0.260 nan 8.210 nan 0.000 0.551 275 K N 5.877 126.237 120.400 -0.066 0.000 2.328 275 K HA 0.578 4.897 4.320 -0.001 0.000 0.246 275 K C 0.329 176.889 176.600 -0.067 0.000 0.955 275 K CA -0.692 55.559 56.287 -0.060 0.000 0.817 275 K CB 2.854 35.323 32.500 -0.051 0.000 1.208 275 K HN 0.422 nan 8.250 nan 0.000 0.432 276 V N -1.658 118.219 119.914 -0.062 0.000 3.426 276 V HA 0.158 4.277 4.120 -0.001 0.000 0.279 276 V C 1.703 177.761 176.094 -0.060 0.000 1.544 276 V CA 0.049 62.310 62.300 -0.066 0.000 1.017 276 V CB 0.133 31.918 31.823 -0.063 0.000 0.821 276 V HN 0.733 nan 8.190 nan 0.000 0.432 277 R N 0.458 120.928 120.500 -0.050 0.000 2.113 277 R HA -0.170 4.169 4.340 -0.001 0.000 0.244 277 R C 2.490 178.761 176.300 -0.048 0.000 1.142 277 R CA 2.802 58.876 56.100 -0.043 0.000 0.953 277 R CB -0.311 29.968 30.300 -0.035 0.000 0.860 277 R HN 0.548 nan 8.270 nan 0.000 0.438 278 Q N 0.198 119.965 119.800 -0.056 0.000 1.975 278 Q HA -0.197 4.142 4.340 -0.001 0.000 0.205 278 Q C 2.109 178.062 176.000 -0.078 0.000 0.990 278 Q CA 1.168 56.933 55.803 -0.062 0.000 0.845 278 Q CB -0.721 27.977 28.738 -0.067 0.000 0.913 278 Q HN 0.242 nan 8.270 nan 0.000 0.420 279 L N 0.599 121.763 121.223 -0.098 0.000 1.997 279 L HA -0.251 4.088 4.340 -0.001 0.000 0.216 279 L C 2.646 179.462 176.870 -0.090 0.000 1.074 279 L CA 1.668 56.434 54.840 -0.123 0.000 0.763 279 L CB -1.466 40.512 42.059 -0.135 0.000 0.890 279 L HN 0.391 nan 8.230 nan 0.000 0.434 280 C N -0.176 119.084 119.300 -0.067 0.000 2.413 280 C HA -0.230 4.229 4.460 -0.001 0.000 0.277 280 C C 2.847 177.815 174.990 -0.038 0.000 1.228 280 C CA 1.172 60.163 59.018 -0.045 0.000 1.731 280 C CB -0.682 27.036 27.740 -0.036 0.000 2.042 280 C HN 0.482 nan 8.230 nan 0.000 0.468 281 K N -0.006 120.371 120.400 -0.038 0.000 2.127 281 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 281 K C 1.876 178.458 176.600 -0.030 0.000 1.047 281 K CA 1.259 57.528 56.287 -0.031 0.000 0.927 281 K CB -0.319 32.162 32.500 -0.032 0.000 0.716 281 K HN 0.448 nan 8.250 nan 0.000 0.450 282 L N 0.755 121.952 121.223 -0.043 0.000 2.034 282 L HA -0.203 4.136 4.340 -0.001 0.000 0.217 282 L C 0.993 177.850 176.870 -0.021 0.000 1.077 282 L CA 1.624 56.440 54.840 -0.041 0.000 0.769 282 L CB -0.956 41.063 42.059 -0.066 0.000 0.890 282 L HN 0.202 nan 8.230 nan 0.000 0.435 283 L N -0.050 121.163 121.223 -0.017 0.000 2.260 283 L HA 0.388 4.727 4.340 -0.001 0.000 0.289 283 L C 0.321 177.189 176.870 -0.003 0.000 1.057 283 L CA 0.194 55.032 54.840 -0.003 0.000 0.811 283 L CB 1.005 43.066 42.059 0.003 0.000 1.184 283 L HN 0.081 nan 8.230 nan 0.000 0.429 284 R N 2.332 122.832 120.500 0.000 0.000 2.566 284 R HA 0.624 4.963 4.340 -0.001 0.000 0.271 284 R C -0.157 176.145 176.300 0.003 0.000 1.071 284 R CA 0.139 56.239 56.100 0.000 0.000 0.915 284 R CB 2.065 32.363 30.300 -0.004 0.000 1.228 284 R HN 0.778 nan 8.270 nan 0.000 0.449 285 G N 0.924 109.726 108.800 0.004 0.000 2.632 285 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.224 285 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.224 285 G C -0.668 174.236 174.900 0.008 0.000 1.341 285 G CA -0.017 45.087 45.100 0.006 0.000 0.880 285 G HN 0.607 nan 8.290 nan 0.000 0.566 286 T N 0.635 115.195 114.554 0.009 0.000 3.155 286 T HA 0.590 4.940 4.350 -0.001 0.000 0.384 286 T C -0.084 174.623 174.700 0.012 0.000 1.351 286 T CA 0.345 62.451 62.100 0.011 0.000 1.198 286 T CB -0.458 68.416 68.868 0.010 0.000 1.106 286 T HN 0.877 nan 8.240 nan 0.000 0.564 287 K N 2.646 123.055 120.400 0.014 0.000 2.324 287 K HA 0.806 5.125 4.320 -0.001 0.000 0.253 287 K C 0.136 176.746 176.600 0.018 0.000 0.932 287 K CA -1.138 55.158 56.287 0.015 0.000 0.799 287 K CB 1.855 34.365 32.500 0.016 0.000 1.154 287 K HN 0.450 nan 8.250 nan 0.000 0.425 288 A N 2.913 125.743 122.820 0.017 0.000 2.611 288 A HA -0.127 4.193 4.320 -0.001 0.000 0.239 288 A C 0.954 178.552 177.584 0.024 0.000 0.995 288 A CA 0.281 52.329 52.037 0.018 0.000 0.813 288 A CB -0.437 18.573 19.000 0.016 0.000 0.880 288 A HN 0.823 nan 8.150 nan 0.000 0.481 289 L N 2.499 123.737 121.223 0.025 0.000 2.179 289 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 289 L C 2.751 179.642 176.870 0.034 0.000 1.096 289 L CA 1.668 56.527 54.840 0.032 0.000 0.779 289 L CB -0.842 41.235 42.059 0.030 0.000 0.922 289 L HN 0.970 nan 8.230 nan 0.000 0.443 290 T N -2.585 111.985 114.554 0.026 0.000 2.995 290 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 290 T C 0.897 175.614 174.700 0.028 0.000 1.091 290 T CA -0.007 62.107 62.100 0.023 0.000 1.128 290 T CB -0.467 68.410 68.868 0.015 0.000 0.891 290 T HN 0.372 nan 8.240 nan 0.000 0.492 291 E N 1.910 122.127 120.200 0.028 0.000 2.694 291 E HA 0.117 4.466 4.350 -0.001 0.000 0.250 291 E C -0.631 175.994 176.600 0.042 0.000 0.963 291 E CA -0.428 55.990 56.400 0.030 0.000 0.949 291 E CB 0.370 30.086 29.700 0.027 0.000 0.911 291 E HN 0.220 nan 8.360 nan 0.000 0.500 292 V N 6.912 126.851 119.914 0.042 0.000 2.614 292 V HA 0.180 4.300 4.120 -0.001 0.000 0.291 292 V C 0.599 176.730 176.094 0.062 0.000 1.049 292 V CA 0.033 62.368 62.300 0.057 0.000 1.038 292 V CB 0.195 32.045 31.823 0.045 0.000 0.980 292 V HN 0.634 nan 8.190 nan 0.000 0.481 293 I N 3.768 124.390 120.570 0.087 0.000 2.689 293 I HA 0.769 4.938 4.170 -0.001 0.000 0.299 293 I C -2.597 173.569 176.117 0.081 0.000 1.059 293 I CA -2.467 58.874 61.300 0.068 0.000 1.055 293 I CB 2.671 40.698 38.000 0.046 0.000 1.243 293 I HN 0.433 nan 8.210 nan 0.000 0.425 294 P HA 0.210 nan 4.420 nan 0.000 0.280 294 P C -0.982 176.332 177.300 0.022 0.000 1.244 294 P CA -0.300 62.829 63.100 0.048 0.000 0.784 294 P CB 1.796 33.514 31.700 0.029 0.000 0.913 295 L N 4.285 125.522 121.223 0.022 0.000 2.328 295 L HA 0.181 4.520 4.340 -0.001 0.000 0.280 295 L C 0.968 177.814 176.870 -0.041 0.000 1.111 295 L CA -0.001 54.812 54.840 -0.045 0.000 0.909 295 L CB -0.266 41.733 42.059 -0.099 0.000 1.277 295 L HN 0.506 nan 8.230 nan 0.000 0.433 296 T N -0.514 114.014 114.554 -0.043 0.000 2.934 296 T HA -0.084 4.266 4.350 -0.001 0.000 0.321 296 T C 1.144 175.818 174.700 -0.044 0.000 1.080 296 T CA 0.073 62.151 62.100 -0.036 0.000 1.132 296 T CB 0.675 69.522 68.868 -0.035 0.000 1.039 296 T HN 0.641 nan 8.240 nan 0.000 0.543 297 E N 1.500 121.682 120.200 -0.030 0.000 2.118 297 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 297 E C 1.959 178.536 176.600 -0.038 0.000 0.992 297 E CA 1.707 58.090 56.400 -0.029 0.000 0.804 297 E CB -0.213 29.476 29.700 -0.019 0.000 0.741 297 E HN 0.895 nan 8.360 nan 0.000 0.458 298 E N -0.143 120.033 120.200 -0.041 0.000 2.153 298 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 298 E C 1.886 178.449 176.600 -0.061 0.000 0.988 298 E CA 1.146 57.519 56.400 -0.045 0.000 0.811 298 E CB -0.415 29.261 29.700 -0.040 0.000 0.746 298 E HN 0.341 nan 8.360 nan 0.000 0.466 299 A N 1.061 123.834 122.820 -0.077 0.000 1.902 299 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 299 A C 2.009 179.521 177.584 -0.119 0.000 1.181 299 A CA 1.623 53.593 52.037 -0.111 0.000 0.623 299 A CB -0.493 18.420 19.000 -0.145 0.000 0.818 299 A HN 0.190 nan 8.150 nan 0.000 0.443 300 E N -0.167 119.975 120.200 -0.097 0.000 2.265 300 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 300 E C 1.751 178.316 176.600 -0.058 0.000 0.996 300 E CA 0.686 57.040 56.400 -0.077 0.000 0.832 300 E CB -0.241 29.432 29.700 -0.045 0.000 0.756 300 E HN 0.670 nan 8.360 nan 0.000 0.491 301 L N 0.365 121.555 121.223 -0.055 0.000 2.201 301 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 301 L C 2.104 178.942 176.870 -0.054 0.000 1.105 301 L CA 1.006 55.818 54.840 -0.047 0.000 0.775 301 L CB -0.325 41.709 42.059 -0.041 0.000 0.913 301 L HN 0.162 nan 8.230 nan 0.000 0.440 302 E N 0.041 120.200 120.200 -0.069 0.000 2.021 302 E HA -0.128 4.221 4.350 -0.001 0.000 0.189 302 E C 2.271 178.825 176.600 -0.076 0.000 0.980 302 E CA 0.450 56.806 56.400 -0.074 0.000 0.803 302 E CB 0.032 29.681 29.700 -0.085 0.000 0.766 302 E HN 0.201 nan 8.360 nan 0.000 0.449 303 L N 1.123 122.292 121.223 -0.090 0.000 2.040 303 L HA -0.347 3.992 4.340 -0.001 0.000 0.228 303 L C 2.497 179.339 176.870 -0.047 0.000 1.092 303 L CA 2.349 57.146 54.840 -0.073 0.000 0.805 303 L CB -1.627 40.392 42.059 -0.068 0.000 0.905 303 L HN 0.176 nan 8.230 nan 0.000 0.443 304 A N -0.905 121.891 122.820 -0.041 0.000 1.835 304 A HA -0.241 4.078 4.320 -0.001 0.000 0.215 304 A C 2.209 179.766 177.584 -0.045 0.000 1.199 304 A CA 1.748 53.766 52.037 -0.033 0.000 0.615 304 A CB -0.757 18.227 19.000 -0.027 0.000 0.838 304 A HN 0.496 nan 8.150 nan 0.000 0.444 305 E N -0.240 119.930 120.200 -0.050 0.000 2.068 305 E HA -0.296 4.053 4.350 -0.001 0.000 0.207 305 E C 1.960 178.517 176.600 -0.073 0.000 1.032 305 E CA 1.919 58.285 56.400 -0.057 0.000 0.839 305 E CB -0.345 29.323 29.700 -0.054 0.000 0.758 305 E HN 0.760 nan 8.360 nan 0.000 0.457 306 N N -0.119 118.535 118.700 -0.076 0.000 2.036 306 N HA -0.200 4.539 4.740 -0.001 0.000 0.195 306 N C 1.929 177.377 175.510 -0.103 0.000 1.037 306 N CA 1.153 54.147 53.050 -0.093 0.000 0.855 306 N CB -0.144 38.294 38.487 -0.083 0.000 1.033 306 N HN 0.070 nan 8.380 nan 0.000 0.423 307 R N 0.842 121.299 120.500 -0.072 0.000 2.119 307 R HA -0.204 4.136 4.340 -0.001 0.000 0.246 307 R C 2.182 178.431 176.300 -0.085 0.000 1.146 307 R CA 1.401 57.465 56.100 -0.061 0.000 0.962 307 R CB -0.258 30.025 30.300 -0.028 0.000 0.863 307 R HN 0.460 nan 8.270 nan 0.000 0.442 308 E N 0.813 120.963 120.200 -0.083 0.000 2.076 308 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 308 E C 2.007 178.528 176.600 -0.132 0.000 0.979 308 E CA 0.825 57.173 56.400 -0.087 0.000 0.807 308 E CB 0.012 29.673 29.700 -0.065 0.000 0.761 308 E HN 0.299 nan 8.360 nan 0.000 0.454 309 I N 1.078 121.555 120.570 -0.156 0.000 2.423 309 I HA -0.254 3.915 4.170 -0.001 0.000 0.254 309 I C 2.281 178.153 176.117 -0.407 0.000 1.151 309 I CA 0.431 61.600 61.300 -0.219 0.000 1.421 309 I CB -0.178 37.706 38.000 -0.193 0.000 1.079 309 I HN 0.184 nan 8.210 nan 0.000 0.431 310 L N 1.229 122.231 121.223 -0.368 0.000 2.341 310 L HA -0.083 4.256 4.340 -0.001 0.000 0.214 310 L C 2.389 179.054 176.870 -0.341 0.000 1.115 310 L CA 1.555 56.111 54.840 -0.473 0.000 0.820 310 L CB -0.674 41.235 42.059 -0.250 0.000 0.944 310 L HN 0.328 nan 8.230 nan 0.000 0.452 311 K N -1.772 118.504 120.400 -0.207 0.000 2.361 311 K HA 0.066 4.386 4.320 -0.001 0.000 0.196 311 K C 0.270 176.819 176.600 -0.085 0.000 1.039 311 K CA 0.026 56.251 56.287 -0.105 0.000 1.001 311 K CB 0.226 32.690 32.500 -0.059 0.000 0.795 311 K HN 0.079 nan 8.250 nan 0.000 0.495 312 E N 2.536 122.656 120.200 -0.134 0.000 2.314 312 E HA 0.276 4.626 4.350 -0.001 0.000 0.262 312 E C -2.199 174.419 176.600 0.030 0.000 1.093 312 E CA -2.465 53.901 56.400 -0.056 0.000 0.908 312 E CB 0.520 30.180 29.700 -0.065 0.000 1.091 312 E HN 0.113 nan 8.360 nan 0.000 0.425 313 P HA 0.011 nan 4.420 nan 0.000 0.272 313 P C 0.975 178.390 177.300 0.192 0.000 1.230 313 P CA -0.121 63.058 63.100 0.132 0.000 0.788 313 P CB 0.585 32.336 31.700 0.086 0.000 0.949 314 V N -0.951 119.078 119.914 0.190 0.000 2.244 314 V HA -0.128 3.991 4.120 -0.001 0.000 0.244 314 V C 0.732 176.943 176.094 0.197 0.000 1.042 314 V CA 1.846 64.258 62.300 0.188 0.000 1.006 314 V CB -2.001 29.785 31.823 -0.062 0.000 0.641 314 V HN 0.873 nan 8.190 nan 0.000 0.446 315 H N 0.070 119.113 119.070 -0.045 0.000 4.216 315 H HA 0.214 4.769 4.556 -0.001 0.000 0.326 315 H C 0.554 175.838 175.328 -0.073 0.000 0.805 315 H CA 0.404 56.422 56.048 -0.049 0.000 0.942 315 H CB -1.180 28.590 29.762 0.014 0.000 1.248 315 H HN 1.090 nan 8.280 nan 0.000 0.338 316 G N 1.795 110.367 108.800 -0.379 0.000 2.284 316 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.201 316 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.201 316 G C -0.346 174.412 174.900 -0.236 0.000 0.998 316 G CA -0.097 44.835 45.100 -0.281 0.000 0.651 316 G HN 1.051 nan 8.290 nan 0.000 0.489 317 V N 1.249 120.893 119.914 -0.450 0.000 2.417 317 V HA 0.778 4.897 4.120 -0.001 0.000 0.291 317 V C -0.608 175.118 176.094 -0.612 0.000 1.024 317 V CA -0.794 61.303 62.300 -0.339 0.000 0.861 317 V CB 1.058 32.772 31.823 -0.181 0.000 0.985 317 V HN 0.280 nan 8.190 nan 0.000 0.436 318 Y N 2.331 122.663 120.300 0.054 0.000 2.492 318 Y HA 0.429 4.979 4.550 -0.001 0.000 0.346 318 Y C -0.405 175.558 175.900 0.104 0.000 0.997 318 Y CA -1.054 57.105 58.100 0.098 0.000 1.025 318 Y CB 1.848 40.346 38.460 0.063 0.000 1.263 318 Y HN 0.646 nan 8.280 nan 0.000 0.454 319 Y N 3.639 124.053 120.300 0.190 0.000 2.745 319 Y HA 0.041 4.590 4.550 -0.002 0.000 0.335 319 Y C -0.077 175.853 175.900 0.049 0.000 1.212 319 Y CA -0.378 57.752 58.100 0.049 0.000 1.535 319 Y CB -0.036 38.512 38.460 0.146 0.000 1.220 319 Y HN 0.539 nan 8.280 nan 0.000 0.531 320 D N 8.665 128.801 120.400 -0.440 0.000 2.274 320 D HA 0.269 4.908 4.640 -0.001 0.000 0.239 320 D C -2.252 173.472 176.300 -0.960 0.000 1.104 320 D CA -2.702 50.997 54.000 -0.501 0.000 0.840 320 D CB 1.933 42.584 40.800 -0.249 0.000 1.100 320 D HN 0.299 nan 8.370 nan 0.000 0.477 321 P HA -0.078 nan 4.420 nan 0.000 0.223 321 P C 1.119 178.247 177.300 -0.287 0.000 1.151 321 P CA 0.809 63.542 63.100 -0.612 0.000 0.787 321 P CB 0.176 31.776 31.700 -0.167 0.000 0.788 322 S N -1.900 113.654 115.700 -0.244 0.000 2.470 322 S HA 0.056 4.525 4.470 -0.001 0.000 0.225 322 S C 0.927 175.444 174.600 -0.138 0.000 1.006 322 S CA 0.157 58.270 58.200 -0.146 0.000 0.934 322 S CB -0.567 62.563 63.200 -0.117 0.000 0.778 322 S HN 0.037 nan 8.310 nan 0.000 0.517 323 K N 2.038 122.325 120.400 -0.189 0.000 2.144 323 K HA 0.272 4.591 4.320 -0.001 0.000 0.270 323 K C -0.698 175.823 176.600 -0.131 0.000 1.005 323 K CA -0.616 55.581 56.287 -0.149 0.000 0.932 323 K CB 0.420 32.826 32.500 -0.157 0.000 1.021 323 K HN 0.259 nan 8.250 nan 0.000 0.462 324 D N 1.793 122.135 120.400 -0.096 0.000 2.400 324 D HA 0.048 4.687 4.640 -0.001 0.000 0.238 324 D C -0.079 176.129 176.300 -0.153 0.000 1.157 324 D CA 0.297 54.241 54.000 -0.092 0.000 0.889 324 D CB 0.679 41.432 40.800 -0.077 0.000 1.199 324 D HN 0.189 nan 8.370 nan 0.000 0.436 325 L N 2.135 123.243 121.223 -0.190 0.000 2.295 325 L HA 0.403 4.742 4.340 -0.001 0.000 0.285 325 L C 0.071 176.706 176.870 -0.392 0.000 1.035 325 L CA -0.676 53.972 54.840 -0.319 0.000 0.806 325 L CB 1.127 42.959 42.059 -0.379 0.000 1.214 325 L HN 0.168 nan 8.230 nan 0.000 0.426 326 I N 2.405 122.643 120.570 -0.553 0.000 2.525 326 I HA 0.647 4.816 4.170 -0.001 0.000 0.301 326 I C -0.025 175.642 176.117 -0.748 0.000 0.992 326 I CA -0.068 60.835 61.300 -0.661 0.000 1.162 326 I CB 1.962 39.485 38.000 -0.794 0.000 1.332 326 I HN 0.620 nan 8.210 nan 0.000 0.458 327 A N 4.806 127.244 122.820 -0.637 0.000 2.356 327 A HA 0.736 5.055 4.320 -0.001 0.000 0.310 327 A C -0.841 176.617 177.584 -0.210 0.000 1.075 327 A CA -0.488 51.260 52.037 -0.483 0.000 0.746 327 A CB 1.101 19.647 19.000 -0.757 0.000 1.221 327 A HN 0.697 nan 8.150 nan 0.000 0.443 328 E N 1.214 121.430 120.200 0.026 0.000 2.221 328 E HA 0.762 5.111 4.350 -0.001 0.000 0.268 328 E C -1.301 175.414 176.600 0.192 0.000 0.933 328 E CA -0.481 56.003 56.400 0.140 0.000 0.809 328 E CB 1.676 31.524 29.700 0.246 0.000 1.190 328 E HN 0.623 nan 8.360 nan 0.000 0.406 329 I N 2.343 123.033 120.570 0.200 0.000 2.686 329 I HA 0.263 4.432 4.170 -0.001 0.000 0.295 329 I C -1.206 175.057 176.117 0.244 0.000 1.114 329 I CA -0.853 60.606 61.300 0.266 0.000 1.038 329 I CB 2.149 40.312 38.000 0.272 0.000 1.238 329 I HN 0.423 nan 8.210 nan 0.000 0.420 330 Q N 4.100 124.051 119.800 0.252 0.000 2.375 330 Q HA 0.396 4.735 4.340 -0.001 0.000 0.271 330 Q C -0.801 175.238 176.000 0.064 0.000 1.074 330 Q CA -0.866 55.027 55.803 0.150 0.000 0.808 330 Q CB 2.583 31.375 28.738 0.089 0.000 1.327 330 Q HN 0.324 nan 8.270 nan 0.000 0.441 331 K N 2.004 122.312 120.400 -0.154 0.000 2.349 331 K HA 0.051 4.370 4.320 -0.001 0.000 0.289 331 K C -0.089 176.247 176.600 -0.441 0.000 1.064 331 K CA 0.055 55.940 56.287 -0.670 0.000 0.947 331 K CB 0.601 32.727 32.500 -0.624 0.000 1.007 331 K HN 0.570 nan 8.250 nan 0.000 0.478 332 Q N 2.644 122.166 119.800 -0.463 0.000 2.319 332 Q HA 0.118 4.457 4.340 -0.001 0.000 0.202 332 Q C 0.711 176.558 176.000 -0.254 0.000 0.896 332 Q CA 0.454 56.103 55.803 -0.256 0.000 0.942 332 Q CB 0.745 29.399 28.738 -0.141 0.000 1.083 332 Q HN 1.009 nan 8.270 nan 0.000 0.510 333 G N 1.825 110.408 108.800 -0.361 0.000 2.855 333 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.352 333 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.352 333 G C -0.428 174.373 174.900 -0.164 0.000 1.415 333 G CA -0.216 44.741 45.100 -0.239 0.000 0.871 333 G HN 0.368 nan 8.290 nan 0.000 0.543 334 Q N -1.689 118.053 119.800 -0.096 0.000 2.385 334 Q HA -0.014 4.326 4.340 -0.001 0.000 0.311 334 Q C 1.786 177.771 176.000 -0.025 0.000 1.259 334 Q CA 2.361 58.134 55.803 -0.049 0.000 0.921 334 Q CB -1.818 26.895 28.738 -0.041 0.000 1.209 334 Q HN 2.809 nan 8.270 nan 0.000 0.473 335 G N -1.720 107.077 108.800 -0.005 0.000 2.159 335 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.256 335 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.256 335 G C -0.187 174.828 174.900 0.192 0.000 0.977 335 G CA 0.375 45.550 45.100 0.125 0.000 0.652 335 G HN 0.477 nan 8.290 nan 0.000 0.531 336 Q N -1.544 118.255 119.800 -0.003 0.000 2.351 336 Q HA 0.823 5.163 4.340 -0.001 0.000 0.273 336 Q C -0.836 175.075 176.000 -0.148 0.000 1.077 336 Q CA -0.759 55.105 55.803 0.101 0.000 0.843 336 Q CB 1.423 30.190 28.738 0.048 0.000 1.367 336 Q HN 0.374 nan 8.270 nan 0.000 0.449 337 W N 0.041 121.435 121.300 0.155 0.000 3.259 337 W HA 0.543 5.202 4.660 -0.002 0.000 0.331 337 W C -0.803 175.845 176.519 0.216 0.000 1.144 337 W CA -0.686 56.772 57.345 0.188 0.000 1.227 337 W CB 1.575 31.179 29.460 0.240 0.000 1.371 337 W HN 0.670 nan 8.180 nan 0.000 0.491 338 T N -0.246 114.511 114.554 0.338 0.000 2.944 338 T HA 0.867 5.216 4.350 -0.001 0.000 0.284 338 T C -1.001 173.870 174.700 0.285 0.000 1.010 338 T CA -0.592 61.641 62.100 0.220 0.000 1.025 338 T CB 1.913 70.840 68.868 0.097 0.000 1.079 338 T HN 0.535 nan 8.240 nan 0.000 0.516 339 Y N -1.379 118.945 120.300 0.039 0.000 2.656 339 Y HA 0.731 5.280 4.550 -0.001 0.000 0.334 339 Y C -1.923 173.931 175.900 -0.077 0.000 1.179 339 Y CA -1.503 56.597 58.100 -0.001 0.000 1.050 339 Y CB 1.237 39.743 38.460 0.076 0.000 1.308 339 Y HN 0.610 nan 8.280 nan 0.000 0.456 340 Q N 1.952 121.788 119.800 0.061 0.000 2.315 340 Q HA 0.670 5.009 4.340 -0.001 0.000 0.273 340 Q C -1.665 174.453 176.000 0.196 0.000 1.053 340 Q CA -0.534 55.295 55.803 0.043 0.000 0.817 340 Q CB 3.198 31.930 28.738 -0.011 0.000 1.326 340 Q HN 0.747 nan 8.270 nan 0.000 0.423 341 I N 3.203 123.867 120.570 0.156 0.000 2.441 341 I HA 0.661 4.830 4.170 -0.001 0.000 0.295 341 I C -0.988 175.138 176.117 0.016 0.000 0.994 341 I CA -0.837 60.446 61.300 -0.030 0.000 1.144 341 I CB 0.903 38.894 38.000 -0.014 0.000 1.314 341 I HN 0.683 nan 8.210 nan 0.000 0.445 342 Y N 2.497 122.715 120.300 -0.137 0.000 2.750 342 Y HA 0.478 5.027 4.550 -0.001 0.000 0.335 342 Y C -0.368 175.442 175.900 -0.149 0.000 1.252 342 Y CA -0.869 57.161 58.100 -0.117 0.000 1.064 342 Y CB 1.014 39.457 38.460 -0.029 0.000 1.321 342 Y HN 0.435 nan 8.280 nan 0.000 0.451 343 Q N -0.515 119.326 119.800 0.069 0.000 2.532 343 Q HA 0.220 4.559 4.340 -0.001 0.000 0.247 343 Q C -0.616 175.454 176.000 0.116 0.000 0.872 343 Q CA 0.084 55.876 55.803 -0.018 0.000 0.963 343 Q CB 0.824 29.508 28.738 -0.090 0.000 1.159 343 Q HN 0.539 nan 8.270 nan 0.000 0.598 344 E N 1.859 122.146 120.200 0.146 0.000 2.156 344 E HA 0.301 4.650 4.350 -0.001 0.000 0.279 344 E C -2.515 174.145 176.600 0.100 0.000 0.965 344 E CA -2.389 54.072 56.400 0.102 0.000 0.789 344 E CB 1.239 30.956 29.700 0.028 0.000 1.098 344 E HN 0.004 nan 8.360 nan 0.000 0.397 345 P HA -0.015 nan 4.420 nan 0.000 0.262 345 P C 0.146 177.336 177.300 -0.184 0.000 1.182 345 P CA 0.709 63.628 63.100 -0.302 0.000 0.761 345 P CB 0.096 31.645 31.700 -0.251 0.000 0.795 346 F N -0.917 118.718 119.950 -0.524 0.000 2.483 346 F HA -0.278 4.248 4.527 -0.002 0.000 0.654 346 F C 0.886 176.524 175.800 -0.270 0.000 0.494 346 F CA 0.468 58.272 58.000 -0.328 0.000 1.045 346 F CB -0.971 37.882 39.000 -0.245 0.000 1.846 346 F HN 0.259 nan 8.300 nan 0.000 0.262 347 K N 2.547 122.945 120.400 -0.003 0.000 2.081 347 K HA 0.094 4.413 4.320 -0.001 0.000 0.230 347 K C -0.459 176.145 176.600 0.006 0.000 1.199 347 K CA -0.007 56.256 56.287 -0.039 0.000 1.130 347 K CB -0.226 32.261 32.500 -0.022 0.000 1.386 347 K HN 0.074 nan 8.250 nan 0.000 0.280 348 N N 2.480 121.156 118.700 -0.040 0.000 2.438 348 N HA -0.043 4.696 4.740 -0.001 0.000 0.267 348 N C 0.594 176.133 175.510 0.048 0.000 1.222 348 N CA -0.026 53.046 53.050 0.038 0.000 0.930 348 N CB 0.673 39.157 38.487 -0.006 0.000 1.083 348 N HN 0.207 nan 8.380 nan 0.000 0.476 349 L N 2.077 123.355 121.223 0.092 0.000 2.179 349 L HA 0.158 4.497 4.340 -0.001 0.000 0.208 349 L C 0.891 177.904 176.870 0.238 0.000 1.096 349 L CA 1.443 56.371 54.840 0.148 0.000 0.779 349 L CB -0.599 41.500 42.059 0.066 0.000 0.922 349 L HN 0.554 nan 8.230 nan 0.000 0.443 350 K N -1.209 119.309 120.400 0.198 0.000 2.589 350 K HA 0.382 4.701 4.320 -0.001 0.000 0.265 350 K C -1.185 175.454 176.600 0.066 0.000 0.935 350 K CA -0.209 56.187 56.287 0.182 0.000 0.850 350 K CB 1.856 34.538 32.500 0.303 0.000 1.372 350 K HN 0.016 nan 8.250 nan 0.000 0.420 351 T N -0.644 113.886 114.554 -0.040 0.000 2.896 351 T HA 0.903 5.252 4.350 -0.001 0.000 0.297 351 T C -0.256 174.209 174.700 -0.393 0.000 1.108 351 T CA -0.404 61.542 62.100 -0.256 0.000 1.004 351 T CB 2.059 70.856 68.868 -0.118 0.000 1.159 351 T HN 0.736 nan 8.240 nan 0.000 0.499 352 G N 0.757 109.095 108.800 -0.769 0.000 2.550 352 G HA2 0.650 4.609 3.960 -0.001 0.000 0.293 352 G HA3 0.650 4.609 3.960 -0.001 0.000 0.293 352 G C -1.967 172.711 174.900 -0.370 0.000 1.402 352 G CA -1.018 43.717 45.100 -0.609 0.000 0.784 352 G HN 0.986 nan 8.290 nan 0.000 0.482 353 K N -1.268 119.173 120.400 0.068 0.000 2.443 353 K HA 0.753 5.072 4.320 -0.001 0.000 0.251 353 K C -2.121 174.731 176.600 0.419 0.000 0.972 353 K CA -1.084 55.346 56.287 0.238 0.000 0.833 353 K CB 2.841 35.430 32.500 0.148 0.000 1.317 353 K HN 0.674 nan 8.250 nan 0.000 0.441 354 Y N 0.721 121.212 120.300 0.320 0.000 2.442 354 Y HA 0.643 5.192 4.550 -0.002 0.000 0.344 354 Y C -1.796 174.264 175.900 0.268 0.000 0.976 354 Y CA -0.471 57.776 58.100 0.244 0.000 1.040 354 Y CB 2.282 40.843 38.460 0.168 0.000 1.228 354 Y HN 0.938 nan 8.280 nan 0.000 0.451 355 A N 6.425 128.879 122.820 -0.611 0.000 2.401 355 A HA 0.753 5.072 4.320 -0.001 0.000 0.310 355 A C -0.885 176.319 177.584 -0.634 0.000 1.075 355 A CA -1.130 50.672 52.037 -0.392 0.000 0.746 355 A CB 1.194 20.106 19.000 -0.146 0.000 1.277 355 A HN 0.980 nan 8.150 nan 0.000 0.425 362 T N 3.052 117.524 114.554 -0.137 0.000 3.103 362 T HA 0.203 4.552 4.350 -0.001 0.000 0.352 362 T C 0.365 175.010 174.700 -0.091 0.000 1.048 362 T CA -0.692 61.305 62.100 -0.173 0.000 1.175 362 T CB 0.525 69.301 68.868 -0.153 0.000 1.029 362 T HN 0.754 nan 8.240 nan 0.000 0.498 363 N N 1.162 119.787 118.700 -0.123 0.000 2.294 363 N HA 0.202 4.941 4.740 -0.001 0.000 0.248 363 N C 0.518 176.006 175.510 -0.036 0.000 1.300 363 N CA -0.428 52.575 53.050 -0.079 0.000 0.925 363 N CB 0.563 38.978 38.487 -0.120 0.000 1.188 363 N HN 0.034 nan 8.380 nan 0.000 0.512 364 D N -0.770 119.660 120.400 0.050 0.000 2.097 364 D HA -0.103 4.536 4.640 -0.001 0.000 0.195 364 D C 1.834 178.188 176.300 0.091 0.000 0.989 364 D CA 0.991 55.112 54.000 0.202 0.000 0.827 364 D CB -0.426 40.530 40.800 0.260 0.000 0.966 364 D HN 0.337 nan 8.370 nan 0.000 0.456 365 V N 0.789 120.715 119.914 0.020 0.000 2.427 365 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 365 V C 2.381 178.390 176.094 -0.143 0.000 1.051 365 V CA 1.482 63.826 62.300 0.073 0.000 1.048 365 V CB -0.426 31.489 31.823 0.154 0.000 0.666 365 V HN 0.148 nan 8.190 nan 0.000 0.456 366 K N 0.083 120.154 120.400 -0.549 0.000 2.032 366 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 366 K C 2.230 178.589 176.600 -0.402 0.000 1.048 366 K CA 1.776 57.515 56.287 -0.915 0.000 0.927 366 K CB -0.163 31.663 32.500 -1.123 0.000 0.712 366 K HN 0.537 nan 8.250 nan 0.000 0.441 367 Q N 0.126 119.752 119.800 -0.289 0.000 2.046 367 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 367 Q C 2.180 177.789 176.000 -0.653 0.000 0.975 367 Q CA 1.287 56.911 55.803 -0.298 0.000 0.836 367 Q CB -0.233 28.463 28.738 -0.070 0.000 0.896 367 Q HN 0.266 nan 8.270 nan 0.000 0.428 368 L N 0.830 121.614 121.223 -0.732 0.000 2.127 368 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 368 L C 2.140 178.836 176.870 -0.290 0.000 1.089 368 L CA 1.894 56.299 54.840 -0.724 0.000 0.757 368 L CB -0.800 41.029 42.059 -0.383 0.000 0.899 368 L HN 0.129 nan 8.230 nan 0.000 0.434 369 T N -0.540 113.985 114.554 -0.048 0.000 2.701 369 T HA -0.149 4.200 4.350 -0.001 0.000 0.263 369 T C 1.633 176.232 174.700 -0.168 0.000 1.040 369 T CA 1.585 63.761 62.100 0.127 0.000 1.147 369 T CB -0.106 68.892 68.868 0.217 0.000 0.865 369 T HN 0.503 nan 8.240 nan 0.000 0.426 370 E N 1.195 121.212 120.200 -0.306 0.000 2.097 370 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 370 E C 2.449 178.646 176.600 -0.672 0.000 1.000 370 E CA 1.200 57.344 56.400 -0.426 0.000 0.804 370 E CB -0.225 29.273 29.700 -0.337 0.000 0.740 370 E HN 0.482 nan 8.360 nan 0.000 0.454 371 A N 1.092 123.378 122.820 -0.890 0.000 1.897 371 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 371 A C 2.536 179.820 177.584 -0.499 0.000 1.181 371 A CA 0.912 52.417 52.037 -0.885 0.000 0.620 371 A CB -0.554 17.972 19.000 -0.789 0.000 0.821 371 A HN 0.114 nan 8.150 nan 0.000 0.443 372 V N -0.070 119.585 119.914 -0.432 0.000 2.392 372 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 372 V C 2.610 178.529 176.094 -0.291 0.000 1.059 372 V CA 2.361 64.354 62.300 -0.511 0.000 1.051 372 V CB -0.810 30.737 31.823 -0.461 0.000 0.658 372 V HN 0.649 nan 8.190 nan 0.000 0.455 373 Q N -0.588 119.072 119.800 -0.233 0.000 2.137 373 Q HA -0.132 4.207 4.340 -0.001 0.000 0.198 373 Q C 2.449 178.477 176.000 0.045 0.000 0.960 373 Q CA 1.138 56.902 55.803 -0.066 0.000 0.847 373 Q CB -0.167 28.378 28.738 -0.323 0.000 0.915 373 Q HN 0.525 nan 8.270 nan 0.000 0.448 374 K N 1.014 121.346 120.400 -0.113 0.000 2.057 374 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 374 K C 1.804 178.340 176.600 -0.105 0.000 1.050 374 K CA 1.068 57.321 56.287 -0.057 0.000 0.935 374 K CB -0.015 32.424 32.500 -0.102 0.000 0.715 374 K HN 0.173 nan 8.250 nan 0.000 0.439 375 I N 1.154 121.614 120.570 -0.183 0.000 2.315 375 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 375 I C 2.157 178.264 176.117 -0.016 0.000 1.117 375 I CA 1.214 62.389 61.300 -0.209 0.000 1.404 375 I CB -0.210 37.648 38.000 -0.237 0.000 1.071 375 I HN 0.165 nan 8.210 nan 0.000 0.419 376 T N -0.517 114.111 114.554 0.124 0.000 2.708 376 T HA -0.218 4.131 4.350 -0.001 0.000 0.266 376 T C 2.061 176.677 174.700 -0.139 0.000 1.037 376 T CA 2.152 64.268 62.100 0.027 0.000 1.146 376 T CB -0.577 68.252 68.868 -0.065 0.000 0.865 376 T HN 0.532 nan 8.240 nan 0.000 0.435 377 T N 1.160 115.731 114.554 0.028 0.000 2.867 377 T HA -0.088 4.261 4.350 -0.001 0.000 0.268 377 T C 1.755 176.457 174.700 0.005 0.000 1.057 377 T CA 1.372 63.540 62.100 0.113 0.000 1.136 377 T CB -0.359 68.752 68.868 0.404 0.000 0.874 377 T HN 0.485 nan 8.240 nan 0.000 0.466 378 E N 0.897 121.023 120.200 -0.123 0.000 2.051 378 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 378 E C 2.493 178.940 176.600 -0.256 0.000 0.991 378 E CA 1.387 57.575 56.400 -0.353 0.000 0.799 378 E CB -0.333 28.903 29.700 -0.773 0.000 0.748 378 E HN 0.617 nan 8.360 nan 0.000 0.449 379 S N 0.673 116.276 115.700 -0.163 0.000 2.383 379 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 379 S C 2.020 176.519 174.600 -0.168 0.000 1.030 379 S CA 0.844 59.036 58.200 -0.012 0.000 1.002 379 S CB -0.231 63.025 63.200 0.093 0.000 0.829 379 S HN 0.189 nan 8.310 nan 0.000 0.467 380 I N 0.842 121.234 120.570 -0.297 0.000 2.226 380 I HA -0.121 4.048 4.170 -0.001 0.000 0.245 380 I C 2.333 178.221 176.117 -0.381 0.000 1.100 380 I CA 0.980 61.992 61.300 -0.479 0.000 1.374 380 I CB -0.252 37.363 38.000 -0.641 0.000 1.057 380 I HN 0.218 nan 8.210 nan 0.000 0.413 381 V N 0.973 120.746 119.914 -0.234 0.000 2.358 381 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 381 V C 2.174 178.202 176.094 -0.110 0.000 1.047 381 V CA 1.836 64.078 62.300 -0.097 0.000 1.035 381 V CB -0.276 31.636 31.823 0.147 0.000 0.658 381 V HN 0.317 nan 8.190 nan 0.000 0.452 382 I N -1.710 118.639 120.570 -0.369 0.000 2.277 382 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 382 I C 2.045 177.584 176.117 -0.964 0.000 1.094 382 I CA 1.544 62.387 61.300 -0.762 0.000 1.393 382 I CB -0.256 36.883 38.000 -1.434 0.000 1.078 382 I HN 0.367 nan 8.210 nan 0.000 0.417 383 W N 0.134 121.066 121.300 -0.613 0.000 2.871 383 W HA 0.389 5.048 4.660 -0.002 0.000 0.340 383 W C 1.342 177.186 176.519 -1.125 0.000 1.058 383 W CA 0.511 57.287 57.345 -0.948 0.000 1.633 383 W CB -0.263 28.614 29.460 -0.972 0.000 1.067 383 W HN 0.296 nan 8.180 nan 0.000 0.554 384 G N 2.837 111.056 108.800 -0.968 0.000 2.198 384 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 384 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 384 G C 0.142 174.969 174.900 -0.123 0.000 1.025 384 G CA 1.129 45.933 45.100 -0.494 0.000 0.769 384 G HN 0.364 nan 8.290 nan 0.000 0.507 385 K N -1.547 118.739 120.400 -0.191 0.000 2.555 385 K HA 0.748 5.067 4.320 -0.001 0.000 0.279 385 K C -0.390 176.103 176.600 -0.178 0.000 0.986 385 K CA -0.330 55.919 56.287 -0.065 0.000 0.880 385 K CB 1.327 33.892 32.500 0.107 0.000 1.474 385 K HN 0.576 nan 8.250 nan 0.000 0.433 386 T N -0.721 113.754 114.554 -0.131 0.000 2.925 386 T HA 0.587 4.937 4.350 -0.001 0.000 0.285 386 T C -2.572 172.060 174.700 -0.112 0.000 1.021 386 T CA -1.826 60.175 62.100 -0.164 0.000 1.042 386 T CB 1.295 70.048 68.868 -0.191 0.000 1.037 386 T HN 0.403 nan 8.240 nan 0.000 0.481 387 P HA 0.331 nan 4.420 nan 0.000 0.277 387 P C -0.783 176.345 177.300 -0.286 0.000 1.240 387 P CA -0.751 62.130 63.100 -0.365 0.000 0.798 387 P CB 0.473 31.736 31.700 -0.729 0.000 0.979 388 K N 2.216 122.453 120.400 -0.272 0.000 2.312 388 K HA 0.265 4.584 4.320 -0.001 0.000 0.287 388 K C -0.895 175.561 176.600 -0.240 0.000 1.062 388 K CA -0.304 55.895 56.287 -0.148 0.000 0.934 388 K CB -0.095 32.335 32.500 -0.116 0.000 1.027 388 K HN 0.264 nan 8.250 nan 0.000 0.478 389 F N 3.626 123.539 119.950 -0.063 0.000 2.420 389 F HA 0.223 4.749 4.527 -0.001 0.000 0.352 389 F C 0.543 176.262 175.800 -0.136 0.000 1.108 389 F CA -0.399 57.550 58.000 -0.086 0.000 1.162 389 F CB 1.091 40.056 39.000 -0.058 0.000 1.118 389 F HN 0.265 nan 8.300 nan 0.000 0.510 390 K N 5.002 125.402 120.400 -0.001 0.000 2.292 390 K HA 0.353 4.672 4.320 -0.001 0.000 0.290 390 K C -0.814 175.753 176.600 -0.055 0.000 1.083 390 K CA -0.014 56.253 56.287 -0.033 0.000 0.918 390 K CB 0.437 32.947 32.500 0.017 0.000 1.089 390 K HN 0.525 nan 8.250 nan 0.000 0.473 391 L N 6.261 127.356 121.223 -0.214 0.000 2.280 391 L HA 0.301 4.640 4.340 -0.001 0.000 0.287 391 L C -1.868 174.951 176.870 -0.085 0.000 1.023 391 L CA -2.129 52.547 54.840 -0.273 0.000 0.819 391 L CB 1.452 43.075 42.059 -0.726 0.000 1.212 391 L HN 0.405 nan 8.230 nan 0.000 0.420 392 P HA 0.176 nan 4.420 nan 0.000 0.235 392 P C -0.470 176.901 177.300 0.118 0.000 1.765 392 P CA 0.476 63.630 63.100 0.090 0.000 1.034 392 P CB 0.458 32.234 31.700 0.128 0.000 1.984 393 I N -0.523 120.130 120.570 0.139 0.000 2.800 393 I HA 0.126 4.296 4.170 -0.001 0.000 0.294 393 I C -0.907 175.325 176.117 0.190 0.000 1.538 393 I CA -0.855 60.547 61.300 0.169 0.000 1.010 393 I CB 2.963 41.064 38.000 0.169 0.000 1.381 393 I HN -0.066 nan 8.210 nan 0.000 0.462 394 Q N 5.216 125.083 119.800 0.112 0.000 2.311 394 Q HA 0.035 4.374 4.340 -0.001 0.000 0.272 394 Q C 0.898 176.783 176.000 -0.193 0.000 1.012 394 Q CA 0.359 56.166 55.803 0.005 0.000 0.891 394 Q CB 1.352 30.115 28.738 0.042 0.000 1.201 394 Q HN 0.604 nan 8.270 nan 0.000 0.391 395 K N 3.344 123.397 120.400 -0.577 0.000 2.049 395 K HA -0.320 3.999 4.320 -0.001 0.000 0.219 395 K C 1.109 177.473 176.600 -0.393 0.000 1.056 395 K CA 2.524 58.156 56.287 -1.092 0.000 0.946 395 K CB 0.165 32.242 32.500 -0.706 0.000 0.723 395 K HN 0.576 nan 8.250 nan 0.000 0.453 396 E N -0.260 119.860 120.200 -0.133 0.000 2.047 396 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 396 E C 2.034 178.664 176.600 0.051 0.000 0.987 396 E CA 1.984 58.393 56.400 0.014 0.000 0.799 396 E CB -0.405 29.334 29.700 0.066 0.000 0.752 396 E HN 0.414 nan 8.360 nan 0.000 0.449 397 T N 0.755 115.382 114.554 0.122 0.000 2.635 397 T HA -0.238 4.111 4.350 -0.001 0.000 0.267 397 T C 1.390 176.279 174.700 0.315 0.000 1.040 397 T CA 1.476 63.746 62.100 0.284 0.000 1.156 397 T CB -0.566 68.477 68.868 0.292 0.000 0.863 397 T HN 0.419 nan 8.240 nan 0.000 0.430 398 W N 1.910 123.232 121.300 0.037 0.000 2.355 398 W HA -0.128 4.531 4.660 -0.001 0.000 0.309 398 W C 1.986 178.508 176.519 0.005 0.000 1.206 398 W CA 1.383 58.743 57.345 0.026 0.000 1.284 398 W CB -0.232 29.213 29.460 -0.025 0.000 1.145 398 W HN 0.383 nan 8.180 nan 0.000 0.502 399 E N -0.455 119.696 120.200 -0.081 0.000 2.077 399 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 399 E C 2.239 178.610 176.600 -0.381 0.000 0.989 399 E CA 2.297 58.504 56.400 -0.322 0.000 0.800 399 E CB -0.509 28.846 29.700 -0.576 0.000 0.746 399 E HN 0.165 nan 8.360 nan 0.000 0.452 400 T N -1.427 112.939 114.554 -0.314 0.000 2.833 400 T HA -0.169 4.180 4.350 -0.001 0.000 0.269 400 T C 1.204 175.501 174.700 -0.671 0.000 1.054 400 T CA 1.324 63.120 62.100 -0.507 0.000 1.135 400 T CB -0.151 68.372 68.868 -0.574 0.000 0.869 400 T HN 0.346 nan 8.240 nan 0.000 0.466 401 W N -0.012 121.167 121.300 -0.201 0.000 2.915 401 W HA 0.342 5.000 4.660 -0.002 0.000 0.276 401 W C 2.065 178.372 176.519 -0.353 0.000 1.215 401 W CA -0.778 56.441 57.345 -0.210 0.000 1.514 401 W CB -0.164 29.288 29.460 -0.013 0.000 1.017 401 W HN 0.343 nan 8.180 nan 0.000 0.598 402 W N 1.616 122.566 121.300 -0.584 0.000 2.341 402 W HA -0.209 4.450 4.660 -0.001 0.000 0.283 402 W C 1.321 177.583 176.519 -0.428 0.000 1.215 402 W CA 2.135 58.978 57.345 -0.835 0.000 1.211 402 W CB -1.842 26.589 29.460 -1.715 0.000 1.131 402 W HN -0.039 nan 8.180 nan 0.000 0.552 403 T N -1.642 112.193 114.554 -1.199 0.000 3.067 403 T HA -0.051 4.298 4.350 -0.001 0.000 0.261 403 T C 1.393 175.789 174.700 -0.506 0.000 1.110 403 T CA 0.883 62.346 62.100 -1.062 0.000 1.113 403 T CB -0.306 67.823 68.868 -1.231 0.000 0.917 403 T HN -0.018 nan 8.240 nan 0.000 0.499 404 E N 0.938 120.817 120.200 -0.536 0.000 2.333 404 E HA -0.072 4.277 4.350 -0.001 0.000 0.198 404 E C 0.684 176.842 176.600 -0.736 0.000 1.007 404 E CA 1.114 57.112 56.400 -0.670 0.000 0.845 404 E CB -0.166 28.915 29.700 -1.033 0.000 0.766 404 E HN 0.822 nan 8.360 nan 0.000 0.507 405 Y N -2.746 117.544 120.300 -0.017 0.000 2.441 405 Y HA 0.148 4.697 4.550 -0.001 0.000 0.266 405 Y C 0.964 176.868 175.900 0.008 0.000 1.093 405 Y CA -1.149 56.944 58.100 -0.010 0.000 1.246 405 Y CB -0.220 38.231 38.460 -0.016 0.000 1.262 405 Y HN -0.010 nan 8.280 nan 0.000 0.518 406 W N 4.144 125.418 121.300 -0.042 0.000 2.293 406 W HA 0.005 4.664 4.660 -0.002 0.000 0.342 406 W C 0.192 176.666 176.519 -0.076 0.000 1.274 406 W CA 1.360 58.695 57.345 -0.017 0.000 1.290 406 W CB 0.778 30.229 29.460 -0.016 0.000 1.176 406 W HN 0.323 nan 8.180 nan 0.000 0.570 407 Q N 2.846 122.373 119.800 -0.455 0.000 2.089 407 Q HA 0.181 4.520 4.340 -0.001 0.000 0.227 407 Q C 0.415 176.173 176.000 -0.404 0.000 0.774 407 Q CA -0.241 55.381 55.803 -0.302 0.000 0.960 407 Q CB 1.097 29.665 28.738 -0.284 0.000 1.179 407 Q HN 0.408 nan 8.270 nan 0.000 0.460 408 A N 0.798 123.133 122.820 -0.809 0.000 2.313 408 A HA 0.272 4.591 4.320 -0.001 0.000 0.261 408 A C 1.165 178.561 177.584 -0.313 0.000 1.090 408 A CA 0.346 51.887 52.037 -0.827 0.000 0.807 408 A CB 0.330 18.319 19.000 -1.686 0.000 1.055 408 A HN 0.257 nan 8.150 nan 0.000 0.492 409 T N -2.133 112.156 114.554 -0.442 0.000 3.044 409 T HA 0.126 4.476 4.350 -0.001 0.000 0.250 409 T C 0.515 175.285 174.700 0.117 0.000 1.081 409 T CA 0.017 62.079 62.100 -0.063 0.000 1.040 409 T CB -0.262 68.601 68.868 -0.008 0.000 0.962 409 T HN 0.675 nan 8.240 nan 0.000 0.506 410 W N 0.964 122.504 121.300 0.400 0.000 2.390 410 W HA 0.755 5.415 4.660 -0.001 0.000 0.362 410 W C -0.985 175.808 176.519 0.455 0.000 1.206 410 W CA -1.725 55.842 57.345 0.371 0.000 1.355 410 W CB 0.456 30.128 29.460 0.353 0.000 1.278 410 W HN -0.096 nan 8.180 nan 0.000 0.653 411 I N 2.663 123.621 120.570 0.647 0.000 2.478 411 I HA 0.239 4.408 4.170 -0.001 0.000 0.287 411 I C -2.015 174.200 176.117 0.163 0.000 1.042 411 I CA -2.294 59.210 61.300 0.340 0.000 1.067 411 I CB 2.025 39.932 38.000 -0.154 0.000 1.233 411 I HN -0.014 nan 8.210 nan 0.000 0.431 412 P HA 0.230 nan 4.420 nan 0.000 0.276 412 P C -0.934 176.235 177.300 -0.219 0.000 1.261 412 P CA -0.474 62.693 63.100 0.112 0.000 0.800 412 P CB 0.699 32.633 31.700 0.389 0.000 1.066 413 E N 0.055 120.175 120.200 -0.133 0.000 2.343 413 E HA 0.369 4.718 4.350 -0.001 0.000 0.269 413 E C -0.714 175.817 176.600 -0.116 0.000 1.047 413 E CA -0.245 55.972 56.400 -0.305 0.000 0.874 413 E CB 0.481 30.094 29.700 -0.146 0.000 1.033 413 E HN 0.457 nan 8.360 nan 0.000 0.409 414 W N 0.593 121.845 121.300 -0.080 0.000 3.118 414 W HA 0.445 5.104 4.660 -0.002 0.000 0.328 414 W C -0.968 175.336 176.519 -0.358 0.000 1.239 414 W CA -1.047 56.159 57.345 -0.232 0.000 1.176 414 W CB 0.320 29.539 29.460 -0.401 0.000 1.433 414 W HN 0.561 nan 8.180 nan 0.000 0.562 415 E N 0.576 120.679 120.200 -0.163 0.000 2.423 415 E HA 0.748 5.097 4.350 -0.001 0.000 0.269 415 E C -1.780 174.426 176.600 -0.657 0.000 0.948 415 E CA -1.066 55.173 56.400 -0.267 0.000 0.802 415 E CB 2.366 32.056 29.700 -0.016 0.000 1.339 415 E HN 0.310 nan 8.360 nan 0.000 0.445 416 F N 0.584 120.564 119.950 0.049 0.000 2.458 416 F HA 0.473 4.999 4.527 -0.001 0.000 0.336 416 F C 0.174 175.988 175.800 0.024 0.000 1.114 416 F CA -0.701 57.297 58.000 -0.003 0.000 0.987 416 F CB 2.015 41.015 39.000 -0.000 0.000 1.130 416 F HN 0.444 nan 8.300 nan 0.000 0.458 417 V N -0.321 119.672 119.914 0.132 0.000 3.156 417 V HA 0.628 4.747 4.120 -0.001 0.000 0.311 417 V C -0.990 175.160 176.094 0.094 0.000 1.208 417 V CA -0.959 61.401 62.300 0.099 0.000 1.063 417 V CB 2.394 34.258 31.823 0.068 0.000 1.098 417 V HN 0.667 nan 8.190 nan 0.000 0.452 418 N N 1.206 119.951 118.700 0.074 0.000 2.904 418 N HA 0.298 5.037 4.740 -0.001 0.000 0.257 418 N C -0.382 175.152 175.510 0.041 0.000 1.363 418 N CA -0.194 52.890 53.050 0.057 0.000 0.856 418 N CB 1.028 39.545 38.487 0.051 0.000 1.166 418 N HN 0.895 nan 8.380 nan 0.000 0.499 419 T N 2.849 117.427 114.554 0.042 0.000 2.591 419 T HA -0.038 4.311 4.350 -0.001 0.000 0.245 419 T C -2.071 172.623 174.700 -0.010 0.000 1.031 419 T CA -0.237 61.879 62.100 0.027 0.000 1.187 419 T CB -0.213 68.669 68.868 0.023 0.000 1.014 419 T HN 0.242 nan 8.240 nan 0.000 0.488 420 P HA 0.031 nan 4.420 nan 0.000 0.264 420 P C -1.373 175.840 177.300 -0.145 0.000 1.179 420 P CA -1.335 61.725 63.100 -0.066 0.000 0.763 420 P CB 0.089 31.758 31.700 -0.051 0.000 0.806 421 P HA -0.148 nan 4.420 nan 0.000 0.216 421 P C 1.140 178.206 177.300 -0.390 0.000 1.150 421 P CA 1.636 64.602 63.100 -0.223 0.000 0.843 421 P CB 0.153 31.739 31.700 -0.189 0.000 0.787 422 L N -1.501 119.361 121.223 -0.601 0.000 2.269 422 L HA 0.004 4.343 4.340 -0.001 0.000 0.200 422 L C 2.713 178.766 176.870 -1.361 0.000 1.069 422 L CA 0.364 54.474 54.840 -1.216 0.000 0.804 422 L CB -1.080 39.982 42.059 -1.662 0.000 0.987 422 L HN -0.283 nan 8.230 nan 0.000 0.468 423 V N 1.065 120.484 119.914 -0.825 0.000 2.311 423 V HA -0.438 3.681 4.120 -0.001 0.000 0.256 423 V C 2.624 178.576 176.094 -0.236 0.000 1.077 423 V CA 2.427 64.502 62.300 -0.374 0.000 1.067 423 V CB -0.718 31.090 31.823 -0.025 0.000 0.659 423 V HN 0.468 nan 8.190 nan 0.000 0.451 424 K N 0.316 120.564 120.400 -0.253 0.000 1.991 424 K HA -0.234 4.086 4.320 -0.001 0.000 0.212 424 K C 2.197 178.693 176.600 -0.174 0.000 1.049 424 K CA 2.374 58.571 56.287 -0.151 0.000 0.932 424 K CB -0.318 32.087 32.500 -0.159 0.000 0.717 424 K HN 0.586 nan 8.250 nan 0.000 0.441 425 L N -1.513 119.513 121.223 -0.328 0.000 2.056 425 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 425 L C 2.163 178.963 176.870 -0.117 0.000 1.078 425 L CA 1.009 55.712 54.840 -0.230 0.000 0.749 425 L CB -1.096 40.804 42.059 -0.264 0.000 0.901 425 L HN 0.189 nan 8.230 nan 0.000 0.433 426 W N -0.107 120.972 121.300 -0.369 0.000 2.364 426 W HA -0.136 4.523 4.660 -0.001 0.000 0.281 426 W C 1.756 177.969 176.519 -0.511 0.000 1.219 426 W CA 0.681 57.669 57.345 -0.595 0.000 1.220 426 W CB -1.030 27.595 29.460 -1.391 0.000 1.127 426 W HN 0.269 nan 8.180 nan 0.000 0.556 427 Y N -0.148 120.161 120.300 0.016 0.000 2.524 427 Y HA 0.155 4.704 4.550 -0.001 0.000 0.266 427 Y C 1.542 177.477 175.900 0.058 0.000 1.180 427 Y CA -0.400 57.752 58.100 0.087 0.000 1.244 427 Y CB -0.727 37.783 38.460 0.083 0.000 1.125 427 Y HN -0.182 nan 8.280 nan 0.000 0.524 428 Q N 0.000 119.883 119.800 0.139 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 428 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 428 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481