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 3drp_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 0.000 176.651 176.600 0.086 0.000 1.382 6 E CA 0.000 56.444 56.400 0.073 0.000 0.976 6 E CB 0.000 29.737 29.700 0.062 0.000 0.812 7 T N -0.237 114.368 114.554 0.086 0.000 2.909 7 T HA 0.557 4.906 4.350 -0.002 0.000 0.286 7 T C 0.313 175.067 174.700 0.090 0.000 1.002 7 T CA -0.340 61.818 62.100 0.096 0.000 1.074 7 T CB 1.536 70.461 68.868 0.095 0.000 0.984 7 T HN 0.684 nan 8.240 nan 0.000 0.495 8 V N 2.748 122.724 119.914 0.104 0.000 2.481 8 V HA 0.609 4.728 4.120 -0.002 0.000 0.286 8 V C -2.801 173.332 176.094 0.065 0.000 1.042 8 V CA -2.261 60.103 62.300 0.107 0.000 0.928 8 V CB 0.782 32.700 31.823 0.160 0.000 0.986 8 V HN 0.816 nan 8.190 nan 0.000 0.462 9 P HA 0.378 nan 4.420 nan 0.000 0.281 9 P C -1.093 176.148 177.300 -0.099 0.000 1.252 9 P CA -0.059 63.046 63.100 0.008 0.000 0.778 9 P CB 1.222 32.949 31.700 0.046 0.000 0.895 10 V N 4.017 123.800 119.914 -0.219 0.000 2.459 10 V HA 0.476 4.595 4.120 -0.002 0.000 0.295 10 V C 0.183 176.221 176.094 -0.092 0.000 1.029 10 V CA -0.695 61.319 62.300 -0.476 0.000 0.874 10 V CB 1.530 32.698 31.823 -1.091 0.000 0.985 10 V HN 0.483 nan 8.190 nan 0.000 0.438 11 K N 4.109 124.475 120.400 -0.058 0.000 2.413 11 K HA 0.577 4.896 4.320 -0.002 0.000 0.257 11 K C -1.212 175.417 176.600 0.048 0.000 0.946 11 K CA -0.897 55.423 56.287 0.056 0.000 0.823 11 K CB 2.206 34.739 32.500 0.055 0.000 1.109 11 K HN 0.328 nan 8.250 nan 0.000 0.427 12 L N 2.345 123.592 121.223 0.039 0.000 2.499 12 L HA 0.051 4.390 4.340 -0.002 0.000 0.281 12 L C 0.494 177.360 176.870 -0.006 0.000 1.234 12 L CA 0.492 55.313 54.840 -0.031 0.000 0.839 12 L CB -0.267 41.681 42.059 -0.184 0.000 1.104 12 L HN 0.573 nan 8.230 nan 0.000 0.500 13 K N 3.961 124.356 120.400 -0.009 0.000 2.489 13 K HA 0.075 4.394 4.320 -0.002 0.000 0.278 13 K C -2.127 174.470 176.600 -0.005 0.000 1.000 13 K CA -0.933 55.349 56.287 -0.008 0.000 1.012 13 K CB -0.113 32.376 32.500 -0.019 0.000 0.903 13 K HN 0.378 nan 8.250 nan 0.000 0.485 14 P HA -0.129 nan 4.420 nan 0.000 0.257 14 P C 0.683 177.988 177.300 0.009 0.000 1.162 14 P CA 1.072 64.178 63.100 0.009 0.000 0.762 14 P CB 0.479 32.184 31.700 0.008 0.000 0.753 15 G N 2.351 111.160 108.800 0.015 0.000 2.336 15 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.233 15 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.233 15 G C 0.264 175.175 174.900 0.019 0.000 1.053 15 G CA 0.237 45.348 45.100 0.019 0.000 0.625 15 G HN 0.611 nan 8.290 nan 0.000 0.511 16 M N 0.997 120.600 119.600 0.005 0.000 2.241 16 M HA 0.615 5.094 4.480 -0.002 0.000 0.335 16 M C -0.000 176.293 176.300 -0.011 0.000 1.122 16 M CA -0.111 55.189 55.300 -0.001 0.000 1.164 16 M CB 0.715 33.305 32.600 -0.017 0.000 1.459 16 M HN 0.164 nan 8.290 nan 0.000 0.461 17 D N 0.516 120.923 120.400 0.013 0.000 2.569 17 D HA 0.602 5.240 4.640 -0.002 0.000 0.266 17 D C -0.194 176.063 176.300 -0.072 0.000 1.164 17 D CA -0.180 53.850 54.000 0.050 0.000 1.071 17 D CB 1.612 42.518 40.800 0.178 0.000 1.183 17 D HN 0.731 nan 8.370 nan 0.000 0.613 18 G N -0.172 108.561 108.800 -0.112 0.000 2.634 18 G HA2 0.370 4.329 3.960 -0.002 0.000 0.255 18 G HA3 0.370 4.329 3.960 -0.002 0.000 0.255 18 G C -2.263 172.662 174.900 0.040 0.000 1.205 18 G CA -0.803 44.073 45.100 -0.374 0.000 0.884 18 G HN 0.399 nan 8.290 nan 0.000 0.549 19 P HA 0.241 nan 4.420 nan 0.000 0.276 19 P C -0.816 176.626 177.300 0.237 0.000 1.235 19 P CA -0.085 63.103 63.100 0.147 0.000 0.772 19 P CB 1.080 32.859 31.700 0.131 0.000 0.871 20 K N 2.049 122.563 120.400 0.190 0.000 3.122 20 K HA 0.289 4.608 4.320 -0.002 0.000 0.193 20 K C -0.368 176.305 176.600 0.121 0.000 1.141 20 K CA -0.590 55.795 56.287 0.163 0.000 0.975 20 K CB 0.779 33.356 32.500 0.129 0.000 1.173 20 K HN 0.206 nan 8.250 nan 0.000 0.546 21 V N 2.220 122.210 119.914 0.127 0.000 2.583 21 V HA 0.058 4.177 4.120 -0.002 0.000 0.287 21 V C 0.540 176.699 176.094 0.107 0.000 1.051 21 V CA -0.531 61.843 62.300 0.122 0.000 1.010 21 V CB 0.800 32.701 31.823 0.129 0.000 0.988 21 V HN 0.463 nan 8.190 nan 0.000 0.478 22 K N 3.963 124.432 120.400 0.115 0.000 2.270 22 K HA 0.269 4.588 4.320 -0.002 0.000 0.276 22 K C -0.136 176.532 176.600 0.112 0.000 1.023 22 K CA -0.493 55.849 56.287 0.092 0.000 0.955 22 K CB 0.851 33.399 32.500 0.079 0.000 0.975 22 K HN 0.604 nan 8.250 nan 0.000 0.471 23 Q N 4.051 123.882 119.800 0.051 0.000 2.323 23 Q HA 0.100 4.439 4.340 -0.002 0.000 0.257 23 Q C -1.362 174.668 176.000 0.049 0.000 1.022 23 Q CA -0.186 55.632 55.803 0.024 0.000 0.919 23 Q CB 0.257 28.979 28.738 -0.027 0.000 1.220 23 Q HN 0.600 nan 8.270 nan 0.000 0.427 24 W N 6.038 127.329 121.300 -0.015 0.000 2.124 24 W HA 0.160 4.819 4.660 -0.002 0.000 0.356 24 W C -1.748 174.753 176.519 -0.030 0.000 1.302 24 W CA -0.938 56.427 57.345 0.034 0.000 1.293 24 W CB 0.251 29.813 29.460 0.171 0.000 1.199 24 W HN 0.585 nan 8.180 nan 0.000 0.606 25 P HA 0.192 nan 4.420 nan 0.000 0.278 25 P C -1.144 176.181 177.300 0.041 0.000 1.238 25 P CA -0.264 62.777 63.100 -0.098 0.000 0.794 25 P CB 1.212 32.767 31.700 -0.242 0.000 0.955 26 L N 1.945 123.152 121.223 -0.027 0.000 2.319 26 L HA 0.501 4.840 4.340 -0.002 0.000 0.267 26 L C 0.978 177.800 176.870 -0.081 0.000 1.011 26 L CA -0.439 54.373 54.840 -0.047 0.000 0.818 26 L CB 1.379 43.390 42.059 -0.079 0.000 1.316 26 L HN 0.447 nan 8.230 nan 0.000 0.432 27 T N -2.962 111.531 114.554 -0.102 0.000 2.899 27 T HA 0.232 4.581 4.350 -0.002 0.000 0.284 27 T C 0.945 175.581 174.700 -0.107 0.000 1.004 27 T CA -0.506 61.537 62.100 -0.095 0.000 1.043 27 T CB 0.967 69.784 68.868 -0.085 0.000 1.013 27 T HN 0.656 nan 8.240 nan 0.000 0.518 28 E N 0.834 120.986 120.200 -0.081 0.000 2.114 28 E HA -0.306 4.043 4.350 -0.002 0.000 0.199 28 E C 1.890 178.424 176.600 -0.111 0.000 1.008 28 E CA 2.193 58.545 56.400 -0.080 0.000 0.810 28 E CB -0.072 29.597 29.700 -0.050 0.000 0.739 28 E HN 0.937 nan 8.360 nan 0.000 0.456 29 E N 0.397 120.531 120.200 -0.110 0.000 2.106 29 E HA -0.173 4.175 4.350 -0.002 0.000 0.192 29 E C 1.956 178.320 176.600 -0.394 0.000 0.984 29 E CA 1.155 57.463 56.400 -0.153 0.000 0.806 29 E CB -0.144 29.546 29.700 -0.018 0.000 0.750 29 E HN 0.114 nan 8.360 nan 0.000 0.458 30 K N 0.498 120.641 120.400 -0.429 0.000 2.155 30 K HA 0.015 4.334 4.320 -0.002 0.000 0.203 30 K C 2.191 178.544 176.600 -0.410 0.000 1.052 30 K CA 1.129 57.048 56.287 -0.613 0.000 0.948 30 K CB -0.092 32.153 32.500 -0.425 0.000 0.728 30 K HN 0.217 nan 8.250 nan 0.000 0.448 31 I N 1.492 121.908 120.570 -0.256 0.000 2.142 31 I HA -0.303 3.866 4.170 -0.002 0.000 0.240 31 I C 2.182 178.202 176.117 -0.161 0.000 1.078 31 I CA 1.424 62.622 61.300 -0.170 0.000 1.343 31 I CB -0.269 37.662 38.000 -0.115 0.000 1.046 31 I HN 0.121 nan 8.210 nan 0.000 0.405 32 K N 1.036 121.339 120.400 -0.163 0.000 2.044 32 K HA -0.205 4.114 4.320 -0.002 0.000 0.210 32 K C 2.276 178.781 176.600 -0.159 0.000 1.049 32 K CA 1.716 57.928 56.287 -0.126 0.000 0.927 32 K CB -0.377 32.063 32.500 -0.101 0.000 0.713 32 K HN 0.331 nan 8.250 nan 0.000 0.443 33 A N 1.441 124.077 122.820 -0.306 0.000 1.908 33 A HA -0.160 4.158 4.320 -0.002 0.000 0.218 33 A C 2.133 179.596 177.584 -0.201 0.000 1.181 33 A CA 1.401 53.231 52.037 -0.346 0.000 0.627 33 A CB -0.625 17.819 19.000 -0.927 0.000 0.818 33 A HN 0.186 nan 8.150 nan 0.000 0.445 34 L N -0.853 120.247 121.223 -0.205 0.000 2.156 34 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 34 L C 2.477 179.316 176.870 -0.052 0.000 1.095 34 L CA 0.601 55.373 54.840 -0.113 0.000 0.770 34 L CB -0.373 41.622 42.059 -0.107 0.000 0.914 34 L HN 0.242 nan 8.230 nan 0.000 0.439 35 V N -0.057 119.830 119.914 -0.045 0.000 2.343 35 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 35 V C 2.374 178.466 176.094 -0.003 0.000 1.051 35 V CA 1.728 64.029 62.300 0.002 0.000 1.036 35 V CB -0.364 31.457 31.823 -0.002 0.000 0.654 35 V HN 0.454 nan 8.190 nan 0.000 0.451 36 E N -0.130 120.060 120.200 -0.018 0.000 2.017 36 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 36 E C 2.200 178.796 176.600 -0.007 0.000 0.997 36 E CA 1.726 58.124 56.400 -0.004 0.000 0.804 36 E CB -0.275 29.429 29.700 0.007 0.000 0.757 36 E HN 0.518 nan 8.360 nan 0.000 0.448 37 I N 0.877 121.439 120.570 -0.012 0.000 2.151 37 I HA -0.376 3.792 4.170 -0.002 0.000 0.243 37 I C 2.550 178.634 176.117 -0.055 0.000 1.080 37 I CA 1.144 62.438 61.300 -0.009 0.000 1.339 37 I CB -0.252 37.750 38.000 0.003 0.000 1.039 37 I HN 0.249 nan 8.210 nan 0.000 0.409 38 C N -0.373 118.867 119.300 -0.101 0.000 2.450 38 C HA -0.107 4.352 4.460 -0.002 0.000 0.279 38 C C 2.937 177.811 174.990 -0.194 0.000 1.335 38 C CA 1.194 60.062 59.018 -0.250 0.000 1.749 38 C CB -1.132 26.373 27.740 -0.391 0.000 1.963 38 C HN 0.509 nan 8.230 nan 0.000 0.501 39 T N 0.707 115.230 114.554 -0.052 0.000 2.759 39 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 39 T C 1.661 176.349 174.700 -0.020 0.000 1.042 39 T CA 1.628 63.729 62.100 0.002 0.000 1.140 39 T CB -0.190 68.691 68.868 0.022 0.000 0.864 39 T HN 0.525 nan 8.240 nan 0.000 0.455 40 E N 0.572 120.754 120.200 -0.031 0.000 2.076 40 E HA 0.139 4.488 4.350 -0.002 0.000 0.190 40 E C 2.117 178.688 176.600 -0.049 0.000 0.979 40 E CA 0.728 57.115 56.400 -0.022 0.000 0.807 40 E CB -0.213 29.486 29.700 -0.001 0.000 0.761 40 E HN 0.464 nan 8.360 nan 0.000 0.454 41 M N -0.012 119.531 119.600 -0.095 0.000 2.213 41 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 41 M C 2.201 178.412 176.300 -0.148 0.000 1.062 41 M CA 1.323 56.532 55.300 -0.151 0.000 1.105 41 M CB -0.088 32.373 32.600 -0.232 0.000 1.385 41 M HN 0.110 nan 8.290 nan 0.000 0.417 42 E N 0.874 121.000 120.200 -0.122 0.000 2.046 42 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 42 E C 1.831 178.413 176.600 -0.029 0.000 0.982 42 E CA 1.120 57.485 56.400 -0.058 0.000 0.800 42 E CB 0.168 29.889 29.700 0.036 0.000 0.756 42 E HN 0.411 nan 8.360 nan 0.000 0.449 43 K N 0.503 120.891 120.400 -0.019 0.000 2.020 43 K HA -0.209 4.109 4.320 -0.002 0.000 0.212 43 K C 1.929 178.521 176.600 -0.014 0.000 1.050 43 K CA 1.997 58.279 56.287 -0.009 0.000 0.929 43 K CB -0.198 32.301 32.500 -0.003 0.000 0.714 43 K HN 0.222 nan 8.250 nan 0.000 0.443 44 E N -0.389 119.795 120.200 -0.025 0.000 2.515 44 E HA -0.038 4.311 4.350 -0.002 0.000 0.201 44 E C 0.935 177.517 176.600 -0.030 0.000 1.071 44 E CA 0.433 56.820 56.400 -0.021 0.000 0.880 44 E CB -0.038 29.648 29.700 -0.023 0.000 0.828 44 E HN 0.534 nan 8.360 nan 0.000 0.540 45 G N 1.506 110.282 108.800 -0.040 0.000 2.155 45 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.257 45 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.257 45 G C 0.980 175.840 174.900 -0.067 0.000 0.983 45 G CA 0.693 45.772 45.100 -0.037 0.000 0.676 45 G HN 0.171 nan 8.290 nan 0.000 0.528 46 K N -0.142 120.172 120.400 -0.145 0.000 2.097 46 K HA 0.134 4.453 4.320 -0.002 0.000 0.205 46 K C 1.641 178.115 176.600 -0.210 0.000 1.050 46 K CA 1.654 57.805 56.287 -0.227 0.000 0.938 46 K CB -0.043 32.156 32.500 -0.501 0.000 0.718 46 K HN 0.930 nan 8.250 nan 0.000 0.442 47 I N -2.374 118.058 120.570 -0.231 0.000 3.074 47 I HA 0.404 4.573 4.170 -0.002 0.000 0.310 47 I C -1.087 174.996 176.117 -0.058 0.000 1.153 47 I CA -1.067 60.098 61.300 -0.225 0.000 0.993 47 I CB 2.643 40.403 38.000 -0.401 0.000 1.237 47 I HN -0.179 nan 8.210 nan 0.000 0.443 48 S N 1.651 117.360 115.700 0.014 0.000 2.541 48 S HA 0.503 4.972 4.470 -0.002 0.000 0.280 48 S C -0.841 173.769 174.600 0.017 0.000 1.112 48 S CA -1.182 57.048 58.200 0.049 0.000 0.925 48 S CB 1.715 64.912 63.200 -0.006 0.000 1.067 48 S HN 0.641 nan 8.310 nan 0.000 0.479 49 K N 1.647 122.000 120.400 -0.079 0.000 2.485 49 K HA 0.262 4.581 4.320 -0.002 0.000 0.277 49 K C 0.119 176.584 176.600 -0.225 0.000 0.990 49 K CA 0.174 56.262 56.287 -0.331 0.000 0.994 49 K CB 0.076 32.371 32.500 -0.342 0.000 0.906 49 K HN 0.736 nan 8.250 nan 0.000 0.488 50 I N -2.307 118.106 120.570 -0.262 0.000 3.170 50 I HA 0.635 4.804 4.170 -0.002 0.000 0.312 50 I C 0.151 176.164 176.117 -0.174 0.000 1.085 50 I CA -1.108 60.083 61.300 -0.182 0.000 0.999 50 I CB 1.980 39.883 38.000 -0.162 0.000 1.233 50 I HN 0.513 nan 8.210 nan 0.000 0.467 51 G N 0.856 109.575 108.800 -0.135 0.000 2.491 51 G HA2 0.562 4.521 3.960 -0.002 0.000 0.327 51 G HA3 0.562 4.521 3.960 -0.002 0.000 0.327 51 G C -2.117 172.712 174.900 -0.118 0.000 1.189 51 G CA -1.534 43.494 45.100 -0.120 0.000 0.956 51 G HN 0.533 nan 8.290 nan 0.000 0.491 52 P HA -0.122 nan 4.420 nan 0.000 0.220 52 P C 1.476 178.708 177.300 -0.112 0.000 1.144 52 P CA 1.061 64.098 63.100 -0.105 0.000 0.800 52 P CB 0.215 31.861 31.700 -0.089 0.000 0.772 53 E N -0.917 119.219 120.200 -0.107 0.000 2.516 53 E HA -0.110 4.238 4.350 -0.002 0.000 0.199 53 E C 0.161 176.677 176.600 -0.140 0.000 1.069 53 E CA 0.428 56.761 56.400 -0.111 0.000 0.876 53 E CB -0.797 28.849 29.700 -0.089 0.000 0.843 53 E HN 0.147 nan 8.360 nan 0.000 0.530 54 N N 2.125 120.737 118.700 -0.147 0.000 2.501 54 N HA 0.130 4.869 4.740 -0.002 0.000 0.245 54 N C -1.870 173.499 175.510 -0.235 0.000 0.974 54 N CA -1.979 50.971 53.050 -0.167 0.000 0.941 54 N CB 1.631 40.062 38.487 -0.093 0.000 1.122 54 N HN -0.080 nan 8.380 nan 0.000 0.507 55 P HA 0.051 nan 4.420 nan 0.000 0.245 55 P C -0.277 176.796 177.300 -0.379 0.000 1.206 55 P CA 0.283 63.131 63.100 -0.420 0.000 0.781 55 P CB 0.180 31.560 31.700 -0.534 0.000 0.994 56 Y N 1.217 121.506 120.300 -0.019 0.000 2.299 56 Y HA 0.433 4.982 4.550 -0.002 0.000 0.335 56 Y C 1.037 176.952 175.900 0.025 0.000 1.287 56 Y CA -0.230 57.882 58.100 0.021 0.000 1.424 56 Y CB 0.143 38.627 38.460 0.039 0.000 1.326 56 Y HN -0.084 nan 8.280 nan 0.000 0.567 57 N N -1.209 117.643 118.700 0.254 0.000 2.846 57 N HA 0.319 5.058 4.740 -0.002 0.000 0.248 57 N C -1.893 173.710 175.510 0.155 0.000 1.097 57 N CA -0.337 52.812 53.050 0.165 0.000 1.013 57 N CB 1.360 39.904 38.487 0.095 0.000 1.686 57 N HN 0.558 nan 8.380 nan 0.000 0.520 58 T N 2.701 117.340 114.554 0.141 0.000 2.876 58 T HA 0.598 4.946 4.350 -0.002 0.000 0.289 58 T C -2.758 171.938 174.700 -0.006 0.000 1.014 58 T CA -1.127 61.010 62.100 0.062 0.000 0.986 58 T CB 1.914 70.787 68.868 0.009 0.000 1.021 58 T HN 0.266 nan 8.240 nan 0.000 0.458 59 P HA 0.390 nan 4.420 nan 0.000 0.272 59 P C -1.160 175.884 177.300 -0.427 0.000 1.223 59 P CA -0.439 62.525 63.100 -0.227 0.000 0.784 59 P CB 0.717 32.316 31.700 -0.169 0.000 0.923 60 V N 3.200 122.736 119.914 -0.630 0.000 2.876 60 V HA 0.683 4.802 4.120 -0.002 0.000 0.312 60 V C -1.310 174.245 176.094 -0.898 0.000 1.085 60 V CA -0.493 61.447 62.300 -0.601 0.000 0.945 60 V CB 1.086 32.685 31.823 -0.373 0.000 1.017 60 V HN 0.346 nan 8.190 nan 0.000 0.428 61 F N 2.847 122.724 119.950 -0.121 0.000 2.675 61 F HA 0.901 5.427 4.527 -0.002 0.000 0.324 61 F C 0.195 175.912 175.800 -0.138 0.000 1.106 61 F CA -0.530 57.378 58.000 -0.153 0.000 0.970 61 F CB 1.960 40.825 39.000 -0.226 0.000 1.385 61 F HN 0.623 nan 8.300 nan 0.000 0.489 62 A N 1.710 124.565 122.820 0.059 0.000 2.330 62 A HA 0.857 5.176 4.320 -0.002 0.000 0.313 62 A C -0.931 176.769 177.584 0.193 0.000 1.124 62 A CA -0.599 51.462 52.037 0.040 0.000 0.774 62 A CB 0.699 19.556 19.000 -0.238 0.000 1.198 62 A HN 0.736 nan 8.150 nan 0.000 0.465 63 I N -1.328 119.410 120.570 0.279 0.000 2.846 63 I HA 0.637 4.806 4.170 -0.002 0.000 0.307 63 I C 0.034 176.300 176.117 0.249 0.000 1.053 63 I CA -0.992 60.449 61.300 0.235 0.000 1.050 63 I CB 2.362 40.443 38.000 0.136 0.000 1.239 63 I HN 0.531 nan 8.210 nan 0.000 0.439 64 K N 2.343 122.751 120.400 0.013 0.000 2.446 64 K HA 0.248 4.567 4.320 -0.002 0.000 0.203 64 K C -0.048 176.464 176.600 -0.147 0.000 1.027 64 K CA -0.045 56.106 56.287 -0.225 0.000 1.166 64 K CB -0.079 32.137 32.500 -0.474 0.000 0.869 64 K HN 0.668 nan 8.250 nan 0.000 0.504 65 K N -0.484 119.870 120.400 -0.076 0.000 1.705 65 K HA -0.203 4.116 4.320 -0.002 0.000 0.508 65 K C -0.772 175.742 176.600 -0.144 0.000 1.840 65 K CA 1.230 57.455 56.287 -0.103 0.000 0.816 65 K CB -0.491 31.951 32.500 -0.096 0.000 1.348 65 K HN -0.141 nan 8.250 nan 0.000 0.681 66 K N 2.139 122.441 120.400 -0.163 0.000 2.293 66 K HA 0.180 4.499 4.320 -0.002 0.000 0.267 66 K C -1.451 175.067 176.600 -0.137 0.000 1.010 66 K CA 0.163 56.343 56.287 -0.180 0.000 0.875 66 K CB 0.794 33.142 32.500 -0.255 0.000 1.106 66 K HN 0.594 nan 8.250 nan 0.000 0.450 67 D N 1.095 121.426 120.400 -0.114 0.000 2.802 67 D HA -0.190 4.449 4.640 -0.002 0.000 0.229 67 D C -0.971 175.274 176.300 -0.092 0.000 1.203 67 D CA 1.127 55.075 54.000 -0.087 0.000 0.712 67 D CB -0.312 40.449 40.800 -0.065 0.000 0.973 67 D HN 0.284 nan 8.370 nan 0.000 0.407 68 S N -1.540 114.090 115.700 -0.116 0.000 2.618 68 S HA 0.688 5.157 4.470 -0.002 0.000 0.277 68 S C 0.817 175.313 174.600 -0.174 0.000 1.138 68 S CA -0.119 58.006 58.200 -0.126 0.000 0.844 68 S CB 1.822 64.950 63.200 -0.121 0.000 1.127 68 S HN 0.293 nan 8.310 nan 0.000 0.474 69 T N -0.491 113.958 114.554 -0.175 0.000 3.044 69 T HA 0.371 4.720 4.350 -0.002 0.000 0.260 69 T C -0.099 174.427 174.700 -0.290 0.000 1.019 69 T CA -0.053 61.908 62.100 -0.232 0.000 0.921 69 T CB -0.049 68.729 68.868 -0.150 0.000 1.053 69 T HN 0.272 nan 8.240 nan 0.000 0.533 70 K N 1.515 121.787 120.400 -0.213 0.000 2.211 70 K HA 0.259 4.578 4.320 -0.002 0.000 0.275 70 K C -1.009 175.525 176.600 -0.110 0.000 1.024 70 K CA -0.633 55.573 56.287 -0.135 0.000 0.887 70 K CB 1.052 33.527 32.500 -0.040 0.000 1.084 70 K HN 0.407 nan 8.250 nan 0.000 0.463 71 W N 2.721 124.011 121.300 -0.016 0.000 2.251 71 W HA 0.069 4.728 4.660 -0.002 0.000 0.327 71 W C 0.970 177.483 176.519 -0.010 0.000 1.361 71 W CA -0.270 57.065 57.345 -0.017 0.000 1.234 71 W CB 0.536 29.987 29.460 -0.015 0.000 1.212 71 W HN 0.422 nan 8.180 nan 0.000 0.557 72 R N 3.218 123.899 120.500 0.303 0.000 2.740 72 R HA 0.415 4.754 4.340 -0.002 0.000 0.282 72 R C -1.067 175.327 176.300 0.156 0.000 0.969 72 R CA -1.001 55.201 56.100 0.170 0.000 0.918 72 R CB 1.173 31.535 30.300 0.102 0.000 1.175 72 R HN 0.379 nan 8.270 nan 0.000 0.464 73 K N 3.336 123.800 120.400 0.108 0.000 2.172 73 K HA 0.452 4.771 4.320 -0.002 0.000 0.276 73 K C -1.412 175.236 176.600 0.080 0.000 1.013 73 K CA -0.584 55.739 56.287 0.059 0.000 0.913 73 K CB 1.193 33.698 32.500 0.009 0.000 1.055 73 K HN 0.465 nan 8.250 nan 0.000 0.461 74 L N 5.063 126.335 121.223 0.081 0.000 2.372 74 L HA 0.400 4.739 4.340 -0.002 0.000 0.273 74 L C -1.626 175.298 176.870 0.090 0.000 0.989 74 L CA -0.628 54.292 54.840 0.134 0.000 0.841 74 L CB 1.854 44.037 42.059 0.206 0.000 1.225 74 L HN 0.574 nan 8.230 nan 0.000 0.414 75 V N 3.543 123.456 119.914 -0.001 0.000 2.465 75 V HA 0.278 4.396 4.120 -0.002 0.000 0.279 75 V C -0.156 175.819 176.094 -0.199 0.000 1.045 75 V CA -0.524 61.633 62.300 -0.238 0.000 0.938 75 V CB 1.392 32.940 31.823 -0.457 0.000 0.986 75 V HN 0.720 nan 8.190 nan 0.000 0.467 76 D N 3.904 124.204 120.400 -0.166 0.000 2.483 76 D HA 0.206 4.845 4.640 -0.002 0.000 0.220 76 D C 0.104 176.314 176.300 -0.151 0.000 1.173 76 D CA -0.322 53.682 54.000 0.007 0.000 0.964 76 D CB 0.123 41.091 40.800 0.281 0.000 1.046 76 D HN 0.373 nan 8.370 nan 0.000 0.517 77 F N 2.153 122.197 119.950 0.158 0.000 2.696 77 F HA 0.267 4.793 4.527 -0.002 0.000 0.296 77 F C 2.053 177.942 175.800 0.148 0.000 1.181 77 F CA -0.304 57.791 58.000 0.158 0.000 1.411 77 F CB -0.014 39.112 39.000 0.211 0.000 1.014 77 F HN 0.217 nan 8.300 nan 0.000 0.512 78 R N 0.142 120.766 120.500 0.207 0.000 2.083 78 R HA -0.221 4.118 4.340 -0.002 0.000 0.237 78 R C 2.042 178.448 176.300 0.177 0.000 1.137 78 R CA 1.814 58.000 56.100 0.142 0.000 0.951 78 R CB -0.207 30.100 30.300 0.011 0.000 0.851 78 R HN 0.202 nan 8.270 nan 0.000 0.434 79 E N 1.035 121.337 120.200 0.169 0.000 2.047 79 E HA -0.116 4.232 4.350 -0.002 0.000 0.191 79 E C 1.866 178.587 176.600 0.201 0.000 0.987 79 E CA 0.840 57.337 56.400 0.161 0.000 0.799 79 E CB -0.279 29.502 29.700 0.134 0.000 0.752 79 E HN 0.196 nan 8.360 nan 0.000 0.449 80 L N 0.607 121.984 121.223 0.257 0.000 2.127 80 L HA -0.233 4.106 4.340 -0.002 0.000 0.211 80 L C 1.528 178.631 176.870 0.389 0.000 1.089 80 L CA 1.435 56.428 54.840 0.254 0.000 0.757 80 L CB -0.330 41.911 42.059 0.303 0.000 0.899 80 L HN 0.228 nan 8.230 nan 0.000 0.434 81 N N 0.299 119.276 118.700 0.461 0.000 2.142 81 N HA -0.180 4.559 4.740 -0.002 0.000 0.186 81 N C 1.705 177.598 175.510 0.638 0.000 1.023 81 N CA 1.145 54.550 53.050 0.590 0.000 0.852 81 N CB -0.118 38.565 38.487 0.327 0.000 0.998 81 N HN 0.346 nan 8.380 nan 0.000 0.424 82 K N 0.848 121.478 120.400 0.383 0.000 2.032 82 K HA -0.014 4.305 4.320 -0.002 0.000 0.209 82 K C 1.735 178.446 176.600 0.185 0.000 1.048 82 K CA 1.046 57.490 56.287 0.262 0.000 0.927 82 K CB 0.019 32.618 32.500 0.165 0.000 0.712 82 K HN 0.208 nan 8.250 nan 0.000 0.441 83 R N 0.201 120.804 120.500 0.171 0.000 2.323 83 R HA -0.021 4.317 4.340 -0.002 0.000 0.198 83 R C 1.406 177.771 176.300 0.107 0.000 0.988 83 R CA 1.379 57.532 56.100 0.088 0.000 1.041 83 R CB -0.113 30.194 30.300 0.010 0.000 0.926 83 R HN 0.325 nan 8.270 nan 0.000 0.476 84 T N -3.668 111.033 114.554 0.246 0.000 3.040 84 T HA 0.019 4.368 4.350 -0.002 0.000 0.266 84 T C 1.560 176.251 174.700 -0.015 0.000 1.005 84 T CA -0.370 61.900 62.100 0.283 0.000 0.906 84 T CB 0.556 69.816 68.868 0.653 0.000 1.082 84 T HN 0.043 nan 8.240 nan 0.000 0.531 85 Q N 1.485 121.157 119.800 -0.213 0.000 2.290 85 Q HA -0.289 4.050 4.340 -0.002 0.000 0.211 85 Q C 1.716 177.163 176.000 -0.922 0.000 0.991 85 Q CA 2.391 57.604 55.803 -0.983 0.000 0.893 85 Q CB -0.363 28.078 28.738 -0.495 0.000 0.913 85 Q HN 0.741 nan 8.270 nan 0.000 0.428 86 D N -1.344 118.819 120.400 -0.396 0.000 2.162 86 D HA -0.137 4.502 4.640 -0.002 0.000 0.203 86 D C 1.491 177.687 176.300 -0.175 0.000 0.967 86 D CA 0.889 54.738 54.000 -0.251 0.000 0.840 86 D CB -0.162 40.575 40.800 -0.105 0.000 0.972 86 D HN 0.392 nan 8.370 nan 0.000 0.482 87 F N 0.843 120.646 119.950 -0.244 0.000 2.084 87 F HA -0.065 4.461 4.527 -0.002 0.000 0.296 87 F C 1.821 177.554 175.800 -0.111 0.000 1.111 87 F CA 1.590 59.510 58.000 -0.133 0.000 1.224 87 F CB -0.403 38.570 39.000 -0.046 0.000 0.991 87 F HN 0.207 nan 8.300 nan 0.000 0.471 88 W N 0.981 122.218 121.300 -0.107 0.000 3.047 88 W HA 0.084 4.743 4.660 -0.002 0.000 0.250 88 W C 1.475 177.873 176.519 -0.202 0.000 1.314 88 W CA 0.843 58.009 57.345 -0.298 0.000 1.540 88 W CB -0.812 28.500 29.460 -0.247 0.000 1.127 88 W HN 0.381 nan 8.180 nan 0.000 0.679 89 E N 1.965 121.973 120.200 -0.320 0.000 2.354 89 E HA -0.038 4.311 4.350 -0.002 0.000 0.203 89 E C 1.023 177.534 176.600 -0.148 0.000 0.841 89 E CA 0.762 57.041 56.400 -0.202 0.000 1.046 89 E CB 0.120 29.498 29.700 -0.535 0.000 1.040 89 E HN 0.011 nan 8.360 nan 0.000 0.504 90 V N -0.432 119.359 119.914 -0.204 0.000 2.804 90 V HA 0.439 4.558 4.120 -0.002 0.000 0.360 90 V C 0.393 176.415 176.094 -0.121 0.000 1.282 90 V CA -0.434 61.788 62.300 -0.130 0.000 1.274 90 V CB 0.743 32.494 31.823 -0.120 0.000 1.415 90 V HN 0.211 nan 8.190 nan 0.000 0.610 91 Q N 0.323 120.032 119.800 -0.152 0.000 2.201 91 Q HA 0.374 4.713 4.340 -0.002 0.000 0.200 91 Q C 0.473 176.342 176.000 -0.219 0.000 0.710 91 Q CA 0.311 56.023 55.803 -0.152 0.000 0.865 91 Q CB 1.178 29.837 28.738 -0.132 0.000 1.271 91 Q HN 0.663 nan 8.270 nan 0.000 0.435 92 L N 1.602 122.633 121.223 -0.320 0.000 3.393 92 L HA 0.425 4.764 4.340 -0.002 0.000 0.319 92 L C 0.592 177.339 176.870 -0.206 0.000 1.309 92 L CA -0.257 54.376 54.840 -0.345 0.000 0.962 92 L CB 1.251 42.894 42.059 -0.694 0.000 1.391 92 L HN 0.084 nan 8.230 nan 0.000 0.607 93 G N 0.805 109.538 108.800 -0.112 0.000 2.647 93 G HA2 0.229 4.188 3.960 -0.002 0.000 0.234 93 G HA3 0.229 4.188 3.960 -0.002 0.000 0.234 93 G C -0.225 174.684 174.900 0.016 0.000 1.252 93 G CA -0.010 45.082 45.100 -0.013 0.000 0.846 93 G HN 0.207 nan 8.290 nan 0.000 0.589 94 I N 2.142 122.765 120.570 0.088 0.000 2.439 94 I HA 0.199 4.368 4.170 -0.002 0.000 0.283 94 I C -2.082 174.157 176.117 0.204 0.000 1.023 94 I CA -1.733 59.640 61.300 0.122 0.000 1.100 94 I CB 2.124 40.198 38.000 0.123 0.000 1.238 94 I HN 0.303 nan 8.210 nan 0.000 0.445 95 P HA 0.067 nan 4.420 nan 0.000 0.267 95 P C -0.689 176.703 177.300 0.153 0.000 1.209 95 P CA 0.135 63.319 63.100 0.140 0.000 0.763 95 P CB 0.225 31.969 31.700 0.074 0.000 0.816 96 H N 4.314 123.383 119.070 -0.002 0.000 2.604 96 H HA 0.331 4.886 4.556 -0.002 0.000 0.306 96 H C -1.938 173.240 175.328 -0.251 0.000 1.075 96 H CA -1.863 54.009 56.048 -0.293 0.000 1.357 96 H CB 0.391 29.973 29.762 -0.301 0.000 1.426 96 H HN 0.272 nan 8.280 nan 0.000 0.470 97 P HA 0.144 nan 4.420 nan 0.000 0.282 97 P C 0.129 177.056 177.300 -0.621 0.000 1.274 97 P CA -0.302 62.457 63.100 -0.569 0.000 0.770 97 P CB 1.521 32.994 31.700 -0.378 0.000 0.867 98 A N 3.958 126.614 122.820 -0.273 0.000 2.019 98 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 98 A C 2.186 179.690 177.584 -0.133 0.000 1.164 98 A CA 1.779 53.739 52.037 -0.129 0.000 0.644 98 A CB -1.280 17.700 19.000 -0.034 0.000 0.805 98 A HN 0.599 nan 8.150 nan 0.000 0.449 99 G N -0.296 108.417 108.800 -0.145 0.000 2.422 99 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.218 99 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.218 99 G C 1.390 176.212 174.900 -0.130 0.000 1.140 99 G CA 0.978 46.011 45.100 -0.112 0.000 0.775 99 G HN 0.422 nan 8.290 nan 0.000 0.545 100 L N 1.633 122.748 121.223 -0.181 0.000 2.034 100 L HA -0.192 4.147 4.340 -0.002 0.000 0.217 100 L C 2.846 179.623 176.870 -0.155 0.000 1.077 100 L CA 2.674 57.422 54.840 -0.154 0.000 0.769 100 L CB -0.443 41.502 42.059 -0.191 0.000 0.890 100 L HN 0.472 nan 8.230 nan 0.000 0.435 101 K N -1.478 118.824 120.400 -0.164 0.000 2.442 101 K HA -0.133 4.186 4.320 -0.002 0.000 0.198 101 K C 1.868 178.349 176.600 -0.199 0.000 1.042 101 K CA 1.217 57.384 56.287 -0.200 0.000 0.958 101 K CB -0.235 32.178 32.500 -0.147 0.000 0.766 101 K HN 0.244 nan 8.250 nan 0.000 0.474 102 K N 0.935 121.248 120.400 -0.145 0.000 2.167 102 K HA 0.041 4.360 4.320 -0.002 0.000 0.203 102 K C 0.179 176.702 176.600 -0.128 0.000 1.052 102 K CA 0.458 56.674 56.287 -0.118 0.000 0.956 102 K CB 0.167 32.618 32.500 -0.081 0.000 0.735 102 K HN -0.066 nan 8.250 nan 0.000 0.451 103 K N 1.613 121.933 120.400 -0.134 0.000 2.494 103 K HA -0.087 4.232 4.320 -0.002 0.000 0.273 103 K C 0.708 177.214 176.600 -0.157 0.000 0.970 103 K CA 0.696 56.908 56.287 -0.124 0.000 0.963 103 K CB 0.312 32.744 32.500 -0.113 0.000 0.913 103 K HN 0.043 nan 8.250 nan 0.000 0.502 104 K N 0.210 120.537 120.400 -0.122 0.000 2.243 104 K HA 0.051 4.370 4.320 -0.002 0.000 0.201 104 K C 0.049 176.624 176.600 -0.041 0.000 1.051 104 K CA 0.614 56.845 56.287 -0.094 0.000 0.970 104 K CB 0.345 32.801 32.500 -0.073 0.000 0.755 104 K HN 0.288 nan 8.250 nan 0.000 0.465 105 S N 0.481 116.056 115.700 -0.207 0.000 2.571 105 S HA 0.423 4.891 4.470 -0.002 0.000 0.284 105 S C -1.171 173.166 174.600 -0.438 0.000 1.128 105 S CA -0.866 57.081 58.200 -0.421 0.000 0.970 105 S CB 2.416 65.164 63.200 -0.754 0.000 1.039 105 S HN -0.154 nan 8.310 nan 0.000 0.485 106 V N 2.957 122.650 119.914 -0.367 0.000 2.483 106 V HA 0.520 4.638 4.120 -0.002 0.000 0.297 106 V C -0.275 175.739 176.094 -0.133 0.000 1.027 106 V CA -0.563 61.648 62.300 -0.148 0.000 0.855 106 V CB 1.899 33.666 31.823 -0.092 0.000 0.995 106 V HN 0.887 nan 8.190 nan 0.000 0.424 107 T N 4.270 118.837 114.554 0.022 0.000 2.794 107 T HA 0.558 4.907 4.350 -0.002 0.000 0.280 107 T C -0.208 174.408 174.700 -0.140 0.000 0.987 107 T CA -0.397 61.676 62.100 -0.045 0.000 0.993 107 T CB 1.692 70.600 68.868 0.067 0.000 0.939 107 T HN 0.356 nan 8.240 nan 0.000 0.449 108 V N 5.111 124.887 119.914 -0.229 0.000 2.383 108 V HA 0.456 4.575 4.120 -0.002 0.000 0.275 108 V C -0.175 175.848 176.094 -0.119 0.000 1.036 108 V CA -0.706 61.417 62.300 -0.296 0.000 0.889 108 V CB 0.767 32.472 31.823 -0.196 0.000 0.985 108 V HN 0.699 nan 8.190 nan 0.000 0.459 109 L N 3.413 124.531 121.223 -0.176 0.000 2.346 109 L HA 0.528 4.867 4.340 -0.002 0.000 0.276 109 L C -0.287 176.512 176.870 -0.118 0.000 1.006 109 L CA -0.640 54.132 54.840 -0.114 0.000 0.817 109 L CB 2.104 44.090 42.059 -0.121 0.000 1.272 109 L HN 0.561 nan 8.230 nan 0.000 0.421 110 D N 1.435 121.775 120.400 -0.100 0.000 2.348 110 D HA 0.185 4.824 4.640 -0.002 0.000 0.253 110 D C 0.138 176.341 176.300 -0.162 0.000 1.161 110 D CA 0.180 54.110 54.000 -0.118 0.000 0.876 110 D CB 1.421 42.154 40.800 -0.113 0.000 1.160 110 D HN 0.166 nan 8.370 nan 0.000 0.459 111 V N 3.757 123.544 119.914 -0.212 0.000 3.346 111 V HA 0.234 4.353 4.120 -0.002 0.000 0.309 111 V C 1.859 177.612 176.094 -0.568 0.000 1.457 111 V CA 0.469 62.588 62.300 -0.302 0.000 1.069 111 V CB 0.732 32.418 31.823 -0.228 0.000 0.944 111 V HN 0.805 nan 8.190 nan 0.000 0.449 112 G N -0.171 108.309 108.800 -0.534 0.000 2.479 112 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.220 112 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.220 112 G C 1.044 175.419 174.900 -0.875 0.000 1.115 112 G CA 1.019 45.689 45.100 -0.716 0.000 0.757 112 G HN 0.500 nan 8.290 nan 0.000 0.560 113 D N 0.599 120.605 120.400 -0.657 0.000 2.348 113 D HA 0.087 4.726 4.640 -0.002 0.000 0.216 113 D C 2.638 178.641 176.300 -0.496 0.000 0.970 113 D CA 0.730 54.377 54.000 -0.589 0.000 0.889 113 D CB 0.047 40.669 40.800 -0.295 0.000 0.912 113 D HN 0.327 nan 8.370 nan 0.000 0.524 114 A N 0.640 123.060 122.820 -0.667 0.000 1.877 114 A HA -0.221 4.097 4.320 -0.002 0.000 0.216 114 A C 1.728 178.983 177.584 -0.549 0.000 1.186 114 A CA 1.041 52.691 52.037 -0.644 0.000 0.620 114 A CB -1.004 17.377 19.000 -1.031 0.000 0.822 114 A HN 0.179 nan 8.150 nan 0.000 0.443 115 Y N -0.470 119.516 120.300 -0.524 0.000 2.298 115 Y HA -0.181 4.368 4.550 -0.002 0.000 0.287 115 Y C 2.038 178.049 175.900 0.186 0.000 1.164 115 Y CA 0.178 58.137 58.100 -0.235 0.000 1.229 115 Y CB -1.404 36.952 38.460 -0.174 0.000 0.977 115 Y HN 0.422 nan 8.280 nan 0.000 0.538 116 F N -0.055 119.950 119.950 0.093 0.000 2.546 116 F HA -0.136 4.389 4.527 -0.002 0.000 0.298 116 F C 1.782 177.660 175.800 0.129 0.000 1.120 116 F CA 0.635 58.713 58.000 0.129 0.000 1.456 116 F CB -0.159 38.899 39.000 0.098 0.000 1.088 116 F HN 0.106 nan 8.300 nan 0.000 0.572 117 S N -0.805 115.083 115.700 0.313 0.000 2.582 117 S HA 0.278 4.746 4.470 -0.002 0.000 0.234 117 S C -0.136 174.621 174.600 0.262 0.000 0.961 117 S CA -0.354 57.997 58.200 0.252 0.000 0.953 117 S CB -0.352 62.990 63.200 0.236 0.000 0.800 117 S HN -0.074 nan 8.310 nan 0.000 0.471 118 V N 3.190 123.276 119.914 0.286 0.000 2.531 118 V HA 0.548 4.667 4.120 -0.002 0.000 0.301 118 V C -2.642 173.594 176.094 0.237 0.000 1.034 118 V CA -2.155 60.311 62.300 0.276 0.000 0.865 118 V CB 1.982 34.015 31.823 0.351 0.000 0.995 118 V HN 0.149 nan 8.190 nan 0.000 0.424 119 P HA 0.322 nan 4.420 nan 0.000 0.281 119 P C -0.751 176.654 177.300 0.176 0.000 1.249 119 P CA -0.440 62.762 63.100 0.170 0.000 0.810 119 P CB 1.605 33.384 31.700 0.132 0.000 1.008 120 L N 2.201 123.530 121.223 0.177 0.000 2.292 120 L HA 0.214 4.553 4.340 -0.002 0.000 0.284 120 L C 0.541 177.497 176.870 0.144 0.000 1.065 120 L CA -0.585 54.361 54.840 0.177 0.000 0.806 120 L CB 0.742 42.923 42.059 0.204 0.000 1.175 120 L HN 0.423 nan 8.230 nan 0.000 0.431 121 D N 3.624 124.100 120.400 0.126 0.000 2.662 121 D HA -0.160 4.479 4.640 -0.002 0.000 0.233 121 D C 1.169 177.543 176.300 0.124 0.000 1.129 121 D CA 0.550 54.615 54.000 0.109 0.000 0.851 121 D CB 0.841 41.691 40.800 0.082 0.000 1.152 121 D HN 0.469 nan 8.370 nan 0.000 0.507 122 E N 2.851 123.105 120.200 0.089 0.000 2.130 122 E HA -0.216 4.133 4.350 -0.002 0.000 0.196 122 E C 0.772 177.401 176.600 0.048 0.000 0.998 122 E CA 1.147 57.586 56.400 0.064 0.000 0.806 122 E CB 0.146 29.873 29.700 0.045 0.000 0.738 122 E HN 0.650 nan 8.360 nan 0.000 0.459 123 D N -1.089 119.351 120.400 0.068 0.000 2.347 123 D HA -0.104 4.535 4.640 -0.002 0.000 0.215 123 D C 1.488 177.824 176.300 0.060 0.000 0.976 123 D CA 0.323 54.352 54.000 0.048 0.000 0.884 123 D CB -0.173 40.668 40.800 0.068 0.000 0.915 123 D HN 0.195 nan 8.370 nan 0.000 0.526 124 F N 1.347 121.275 119.950 -0.038 0.000 2.656 124 F HA 0.137 4.663 4.527 -0.002 0.000 0.291 124 F C 2.116 177.860 175.800 -0.094 0.000 1.122 124 F CA 0.005 57.996 58.000 -0.015 0.000 1.427 124 F CB 0.258 39.236 39.000 -0.037 0.000 1.125 124 F HN -0.306 nan 8.300 nan 0.000 0.583 125 R N 1.206 121.704 120.500 -0.003 0.000 2.140 125 R HA -0.271 4.068 4.340 -0.002 0.000 0.250 125 R C 2.133 178.334 176.300 -0.164 0.000 1.150 125 R CA 2.373 58.452 56.100 -0.035 0.000 0.966 125 R CB -0.638 29.679 30.300 0.028 0.000 0.869 125 R HN 0.402 nan 8.270 nan 0.000 0.445 126 K N -0.506 119.704 120.400 -0.317 0.000 2.209 126 K HA -0.172 4.147 4.320 -0.002 0.000 0.204 126 K C 1.257 177.674 176.600 -0.305 0.000 1.048 126 K CA 1.587 57.703 56.287 -0.284 0.000 0.940 126 K CB -0.347 31.970 32.500 -0.305 0.000 0.729 126 K HN 0.197 nan 8.250 nan 0.000 0.451 127 Y N 2.531 122.545 120.300 -0.478 0.000 2.574 127 Y HA -0.073 4.476 4.550 -0.002 0.000 0.294 127 Y C 2.144 177.873 175.900 -0.285 0.000 1.142 127 Y CA 1.179 58.897 58.100 -0.638 0.000 1.314 127 Y CB -0.523 37.259 38.460 -1.130 0.000 0.991 127 Y HN 0.334 nan 8.280 nan 0.000 0.555 128 T N -2.516 112.046 114.554 0.013 0.000 3.163 128 T HA 0.522 4.871 4.350 -0.002 0.000 0.252 128 T C 0.807 175.760 174.700 0.422 0.000 1.056 128 T CA -0.029 62.257 62.100 0.310 0.000 0.947 128 T CB -0.618 68.460 68.868 0.351 0.000 1.016 128 T HN 0.191 nan 8.240 nan 0.000 0.554 129 A N 1.772 124.732 122.820 0.234 0.000 2.520 129 A HA 0.559 4.878 4.320 -0.002 0.000 0.235 129 A C -0.068 177.677 177.584 0.267 0.000 1.065 129 A CA -0.395 51.733 52.037 0.152 0.000 0.764 129 A CB -0.431 18.626 19.000 0.095 0.000 1.002 129 A HN 0.885 nan 8.150 nan 0.000 0.502 130 F N -1.217 118.795 119.950 0.103 0.000 2.686 130 F HA 0.771 5.297 4.527 -0.002 0.000 0.311 130 F C -0.529 175.299 175.800 0.048 0.000 1.128 130 F CA -0.744 57.289 58.000 0.053 0.000 0.946 130 F CB 1.357 40.383 39.000 0.043 0.000 1.336 130 F HN 0.409 nan 8.300 nan 0.000 0.457 131 T N 2.603 117.299 114.554 0.236 0.000 2.886 131 T HA 0.568 4.917 4.350 -0.002 0.000 0.292 131 T C -0.652 174.140 174.700 0.154 0.000 1.012 131 T CA -0.488 61.668 62.100 0.094 0.000 0.982 131 T CB 1.786 70.663 68.868 0.016 0.000 1.018 131 T HN 0.617 nan 8.240 nan 0.000 0.451 132 I N 5.320 125.964 120.570 0.124 0.000 2.291 132 I HA 0.264 4.433 4.170 -0.002 0.000 0.290 132 I C -1.838 174.282 176.117 0.005 0.000 1.050 132 I CA -2.239 59.110 61.300 0.082 0.000 1.245 132 I CB 1.147 39.219 38.000 0.121 0.000 1.405 132 I HN 0.312 nan 8.210 nan 0.000 0.478 133 P HA 0.122 nan 4.420 nan 0.000 0.274 133 P C -0.453 176.817 177.300 -0.050 0.000 1.260 133 P CA -0.244 62.828 63.100 -0.046 0.000 0.793 133 P CB 0.950 32.613 31.700 -0.061 0.000 1.048 134 S N -1.162 114.504 115.700 -0.057 0.000 2.715 134 S HA 0.615 5.084 4.470 -0.002 0.000 0.307 134 S C -0.068 174.496 174.600 -0.061 0.000 1.119 134 S CA -0.925 57.242 58.200 -0.055 0.000 0.937 134 S CB 0.526 63.695 63.200 -0.051 0.000 1.150 134 S HN 0.269 nan 8.310 nan 0.000 0.521 135 I N 2.009 122.545 120.570 -0.056 0.000 2.428 135 I HA 0.328 4.497 4.170 -0.002 0.000 0.289 135 I C 0.708 176.793 176.117 -0.053 0.000 1.019 135 I CA -0.161 61.105 61.300 -0.057 0.000 1.351 135 I CB 0.396 38.365 38.000 -0.052 0.000 1.412 135 I HN 0.913 nan 8.210 nan 0.000 0.513 136 N N 4.893 123.559 118.700 -0.057 0.000 2.708 136 N HA -0.270 4.469 4.740 -0.002 0.000 0.249 136 N C 0.058 175.537 175.510 -0.052 0.000 1.097 136 N CA 0.935 53.954 53.050 -0.052 0.000 0.710 136 N CB -1.014 37.448 38.487 -0.042 0.000 1.032 136 N HN 0.822 nan 8.380 nan 0.000 0.551 137 N N -1.274 117.392 118.700 -0.057 0.000 2.678 137 N HA -0.260 4.479 4.740 -0.002 0.000 0.249 137 N C 0.752 176.232 175.510 -0.049 0.000 1.119 137 N CA 1.311 54.327 53.050 -0.056 0.000 0.718 137 N CB -0.889 37.564 38.487 -0.057 0.000 1.060 137 N HN 0.674 nan 8.380 nan 0.000 0.552 138 E N -0.062 120.110 120.200 -0.046 0.000 2.086 138 E HA -0.146 4.202 4.350 -0.002 0.000 0.200 138 E C 1.180 177.754 176.600 -0.043 0.000 1.012 138 E CA 2.044 58.419 56.400 -0.041 0.000 0.812 138 E CB 0.141 29.818 29.700 -0.039 0.000 0.743 138 E HN 0.721 nan 8.360 nan 0.000 0.453 139 T N -2.877 111.649 114.554 -0.047 0.000 2.865 139 T HA 0.511 4.860 4.350 -0.002 0.000 0.294 139 T C -2.773 171.893 174.700 -0.056 0.000 1.119 139 T CA -1.933 60.137 62.100 -0.050 0.000 1.007 139 T CB 1.752 70.591 68.868 -0.049 0.000 1.225 139 T HN -0.256 nan 8.240 nan 0.000 0.515 140 P HA 0.372 nan 4.420 nan 0.000 0.277 140 P C 0.614 177.869 177.300 -0.075 0.000 1.240 140 P CA -0.099 62.959 63.100 -0.069 0.000 0.798 140 P CB 0.158 31.812 31.700 -0.076 0.000 0.979 141 G N 1.338 110.094 108.800 -0.074 0.000 2.699 141 G HA2 0.272 4.231 3.960 -0.002 0.000 0.246 141 G HA3 0.272 4.231 3.960 -0.002 0.000 0.246 141 G C -0.151 174.689 174.900 -0.100 0.000 1.219 141 G CA -0.624 44.433 45.100 -0.071 0.000 0.866 141 G HN 0.436 nan 8.290 nan 0.000 0.572 142 I N 1.148 121.662 120.570 -0.093 0.000 2.312 142 I HA 0.274 4.443 4.170 -0.002 0.000 0.291 142 I C 0.472 176.428 176.117 -0.267 0.000 1.031 142 I CA -0.389 60.801 61.300 -0.184 0.000 1.293 142 I CB 0.913 38.851 38.000 -0.103 0.000 1.403 142 I HN 0.196 nan 8.210 nan 0.000 0.484 143 R N 5.946 126.201 120.500 -0.408 0.000 2.407 143 R HA 0.618 4.957 4.340 -0.002 0.000 0.303 143 R C -1.370 174.514 176.300 -0.693 0.000 0.981 143 R CA -0.781 55.066 56.100 -0.422 0.000 0.905 143 R CB 1.835 31.967 30.300 -0.279 0.000 1.099 143 R HN 0.442 nan 8.270 nan 0.000 0.459 144 Y N -0.095 119.827 120.300 -0.631 0.000 2.615 144 Y HA 0.248 4.796 4.550 -0.002 0.000 0.341 144 Y C -0.039 175.429 175.900 -0.720 0.000 1.089 144 Y CA -0.850 56.820 58.100 -0.717 0.000 1.049 144 Y CB 2.215 40.043 38.460 -1.054 0.000 1.296 144 Y HN 0.491 nan 8.280 nan 0.000 0.470 145 Q N 0.157 119.827 119.800 -0.218 0.000 2.456 145 Q HA 0.507 4.846 4.340 -0.002 0.000 0.284 145 Q C -2.121 173.878 176.000 -0.001 0.000 1.061 145 Q CA -1.011 54.758 55.803 -0.056 0.000 0.799 145 Q CB 2.227 30.951 28.738 -0.023 0.000 1.445 145 Q HN 0.681 nan 8.270 nan 0.000 0.411 146 Y N 1.197 121.587 120.300 0.150 0.000 2.304 146 Y HA 0.212 4.761 4.550 -0.002 0.000 0.327 146 Y C 0.571 176.522 175.900 0.085 0.000 1.209 146 Y CA 0.575 58.766 58.100 0.151 0.000 1.299 146 Y CB 1.353 39.936 38.460 0.206 0.000 1.249 146 Y HN 0.799 nan 8.280 nan 0.000 0.519 147 N N 0.011 118.822 118.700 0.186 0.000 2.273 147 N HA 0.126 4.864 4.740 -0.002 0.000 0.192 147 N C -0.910 174.713 175.510 0.189 0.000 1.132 147 N CA 0.028 53.161 53.050 0.139 0.000 0.887 147 N CB 0.921 39.446 38.487 0.064 0.000 1.048 147 N HN 0.319 nan 8.380 nan 0.000 0.490 148 V N -1.622 118.456 119.914 0.272 0.000 3.103 148 V HA 0.484 4.603 4.120 -0.002 0.000 0.318 148 V C 0.044 176.343 176.094 0.341 0.000 1.114 148 V CA -1.311 61.161 62.300 0.286 0.000 1.020 148 V CB 1.355 33.329 31.823 0.252 0.000 1.085 148 V HN -0.061 nan 8.190 nan 0.000 0.446 149 L N 3.471 124.886 121.223 0.321 0.000 2.628 149 L HA 0.243 4.582 4.340 -0.002 0.000 0.274 149 L C -2.072 174.963 176.870 0.276 0.000 1.209 149 L CA -0.758 54.243 54.840 0.268 0.000 0.930 149 L CB 0.407 42.588 42.059 0.204 0.000 1.183 149 L HN 0.580 nan 8.230 nan 0.000 0.492 150 P HA 0.203 nan 4.420 nan 0.000 0.292 150 P C -1.225 176.098 177.300 0.038 0.000 1.283 150 P CA -0.781 62.179 63.100 -0.234 0.000 0.835 150 P CB 1.017 32.175 31.700 -0.903 0.000 1.017 151 Q N 0.837 120.775 119.800 0.230 0.000 2.364 151 Q HA 0.406 4.745 4.340 -0.002 0.000 0.267 151 Q C 1.181 177.361 176.000 0.300 0.000 0.999 151 Q CA 0.919 56.872 55.803 0.249 0.000 0.886 151 Q CB 0.117 28.958 28.738 0.173 0.000 1.243 151 Q HN 0.880 nan 8.270 nan 0.000 0.415 152 G N 1.520 110.479 108.800 0.265 0.000 2.259 152 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 152 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 152 G C -0.834 174.293 174.900 0.380 0.000 1.001 152 G CA -0.301 45.047 45.100 0.413 0.000 0.627 152 G HN 0.630 nan 8.290 nan 0.000 0.501 153 W N 3.337 124.520 121.300 -0.196 0.000 2.335 153 W HA 0.735 5.394 4.660 -0.002 0.000 0.307 153 W C 1.072 177.362 176.519 -0.382 0.000 1.117 153 W CA -1.096 55.974 57.345 -0.458 0.000 1.228 153 W CB 0.783 29.740 29.460 -0.838 0.000 1.240 153 W HN 0.060 nan 8.180 nan 0.000 0.468 154 K N 3.070 122.971 120.400 -0.831 0.000 2.360 154 K HA -0.081 4.238 4.320 -0.002 0.000 0.201 154 K C 1.941 177.859 176.600 -1.137 0.000 1.046 154 K CA 1.229 56.861 56.287 -1.091 0.000 0.945 154 K CB -0.057 31.431 32.500 -1.688 0.000 0.750 154 K HN 0.722 nan 8.250 nan 0.000 0.464 155 G N 0.356 107.987 108.800 -1.949 0.000 2.572 155 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.216 155 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.216 155 G C 1.374 175.598 174.900 -1.127 0.000 1.133 155 G CA 0.191 44.288 45.100 -1.672 0.000 0.791 155 G HN 0.136 nan 8.290 nan 0.000 0.538 156 S N 1.515 116.578 115.700 -1.061 0.000 2.356 156 S HA -0.060 4.409 4.470 -0.002 0.000 0.223 156 S C 0.104 174.275 174.600 -0.714 0.000 1.032 156 S CA 1.435 59.166 58.200 -0.783 0.000 1.005 156 S CB -0.627 61.926 63.200 -1.078 0.000 0.867 156 S HN 0.368 nan 8.310 nan 0.000 0.449 157 P HA 0.114 nan 4.420 nan 0.000 0.220 157 P C 1.306 178.517 177.300 -0.148 0.000 1.152 157 P CA 1.130 64.085 63.100 -0.242 0.000 0.812 157 P CB -0.127 31.456 31.700 -0.196 0.000 0.792 158 A N 0.397 123.058 122.820 -0.266 0.000 1.892 158 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 158 A C 2.340 179.816 177.584 -0.181 0.000 1.188 158 A CA 1.659 53.545 52.037 -0.251 0.000 0.631 158 A CB -1.620 17.142 19.000 -0.397 0.000 0.822 158 A HN 0.115 nan 8.150 nan 0.000 0.447 159 I N -2.507 117.998 120.570 -0.109 0.000 2.193 159 I HA -0.167 4.002 4.170 -0.002 0.000 0.240 159 I C 2.204 178.365 176.117 0.074 0.000 1.084 159 I CA 1.258 62.575 61.300 0.028 0.000 1.365 159 I CB -0.264 37.812 38.000 0.126 0.000 1.064 159 I HN 0.370 nan 8.210 nan 0.000 0.410 160 F N 1.598 121.519 119.950 -0.049 0.000 2.583 160 F HA -0.181 4.345 4.527 -0.002 0.000 0.297 160 F C 2.377 178.179 175.800 0.003 0.000 1.131 160 F CA 1.050 59.066 58.000 0.027 0.000 1.467 160 F CB -0.434 38.652 39.000 0.144 0.000 1.097 160 F HN 0.109 nan 8.300 nan 0.000 0.586 161 Q N 0.048 119.847 119.800 -0.001 0.000 2.047 161 Q HA -0.319 4.020 4.340 -0.002 0.000 0.211 161 Q C 2.450 178.358 176.000 -0.155 0.000 1.005 161 Q CA 3.091 58.857 55.803 -0.061 0.000 0.866 161 Q CB -0.279 28.423 28.738 -0.060 0.000 0.938 161 Q HN 0.534 nan 8.270 nan 0.000 0.414 162 S N -0.375 115.224 115.700 -0.168 0.000 2.383 162 S HA -0.142 4.327 4.470 -0.002 0.000 0.229 162 S C 2.048 176.494 174.600 -0.257 0.000 1.030 162 S CA 1.533 59.634 58.200 -0.166 0.000 1.002 162 S CB -0.319 62.810 63.200 -0.118 0.000 0.829 162 S HN 0.238 nan 8.310 nan 0.000 0.467 163 S N 1.398 116.820 115.700 -0.464 0.000 2.414 163 S HA 0.136 4.605 4.470 -0.002 0.000 0.227 163 S C 1.775 176.007 174.600 -0.614 0.000 1.022 163 S CA 1.099 58.931 58.200 -0.614 0.000 0.958 163 S CB -0.372 62.218 63.200 -1.016 0.000 0.797 163 S HN 0.445 nan 8.310 nan 0.000 0.493 164 M N 2.026 121.284 119.600 -0.570 0.000 2.175 164 M HA -0.030 4.448 4.480 -0.002 0.000 0.264 164 M C 1.996 178.160 176.300 -0.226 0.000 1.063 164 M CA 1.487 56.636 55.300 -0.252 0.000 1.119 164 M CB -1.224 31.376 32.600 0.000 0.000 1.377 164 M HN 0.118 nan 8.290 nan 0.000 0.415 165 T N 1.129 115.570 114.554 -0.189 0.000 2.699 165 T HA -0.155 4.193 4.350 -0.002 0.000 0.268 165 T C 1.766 176.379 174.700 -0.145 0.000 1.036 165 T CA 1.611 63.633 62.100 -0.131 0.000 1.147 165 T CB -0.135 68.677 68.868 -0.092 0.000 0.862 165 T HN 0.359 nan 8.240 nan 0.000 0.446 166 K N 0.997 121.289 120.400 -0.180 0.000 2.025 166 K HA 0.089 4.407 4.320 -0.002 0.000 0.207 166 K C 2.250 178.692 176.600 -0.263 0.000 1.049 166 K CA 0.979 57.183 56.287 -0.139 0.000 0.933 166 K CB -0.797 31.655 32.500 -0.079 0.000 0.714 166 K HN 0.391 nan 8.250 nan 0.000 0.438 167 I N 1.396 121.621 120.570 -0.574 0.000 2.248 167 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 167 I C 2.041 177.797 176.117 -0.601 0.000 1.107 167 I CA 1.301 61.921 61.300 -1.133 0.000 1.373 167 I CB -0.265 37.053 38.000 -1.136 0.000 1.055 167 I HN 0.028 nan 8.210 nan 0.000 0.418 168 L N -0.072 120.965 121.223 -0.310 0.000 2.585 168 L HA 0.023 4.361 4.340 -0.002 0.000 0.226 168 L C 2.433 179.275 176.870 -0.047 0.000 1.113 168 L CA 0.080 54.829 54.840 -0.152 0.000 0.876 168 L CB -0.469 41.529 42.059 -0.102 0.000 1.072 168 L HN 0.259 nan 8.230 nan 0.000 0.468 169 E N 2.050 122.224 120.200 -0.044 0.000 2.077 169 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 169 E C -0.681 175.937 176.600 0.030 0.000 0.989 169 E CA 1.428 57.829 56.400 0.002 0.000 0.800 169 E CB -0.767 28.938 29.700 0.009 0.000 0.746 169 E HN 0.293 nan 8.360 nan 0.000 0.452 170 P HA -0.098 nan 4.420 nan 0.000 0.215 170 P C 1.425 178.737 177.300 0.021 0.000 1.157 170 P CA 1.032 64.194 63.100 0.103 0.000 0.863 170 P CB -0.429 31.426 31.700 0.259 0.000 0.787 171 F N 0.657 120.461 119.950 -0.244 0.000 2.161 171 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 171 F C 2.235 177.950 175.800 -0.142 0.000 1.089 171 F CA 1.528 59.343 58.000 -0.308 0.000 1.282 171 F CB -0.235 38.469 39.000 -0.494 0.000 1.010 171 F HN -0.260 nan 8.300 nan 0.000 0.485 172 R N 0.049 120.549 120.500 -0.001 0.000 2.062 172 R HA -0.133 4.206 4.340 -0.002 0.000 0.229 172 R C 2.390 178.633 176.300 -0.096 0.000 1.128 172 R CA 1.269 57.346 56.100 -0.038 0.000 0.960 172 R CB -0.489 29.823 30.300 0.019 0.000 0.855 172 R HN 0.170 nan 8.270 nan 0.000 0.432 173 K N 1.167 121.530 120.400 -0.063 0.000 2.074 173 K HA -0.243 4.076 4.320 -0.002 0.000 0.209 173 K C 1.919 178.464 176.600 -0.092 0.000 1.048 173 K CA 1.811 58.065 56.287 -0.055 0.000 0.926 173 K CB 0.052 32.540 32.500 -0.021 0.000 0.713 173 K HN 0.300 nan 8.250 nan 0.000 0.444 174 Q N -0.419 119.296 119.800 -0.143 0.000 2.311 174 Q HA -0.057 4.282 4.340 -0.002 0.000 0.203 174 Q C -0.214 175.641 176.000 -0.242 0.000 0.954 174 Q CA 0.848 56.550 55.803 -0.169 0.000 0.885 174 Q CB 0.173 28.819 28.738 -0.153 0.000 0.963 174 Q HN 0.310 nan 8.270 nan 0.000 0.471 175 N N 0.033 118.527 118.700 -0.344 0.000 2.791 175 N HA 0.152 4.891 4.740 -0.002 0.000 0.265 175 N C -2.481 172.914 175.510 -0.193 0.000 1.580 175 N CA -1.112 51.747 53.050 -0.317 0.000 0.809 175 N CB 1.237 39.405 38.487 -0.531 0.000 1.178 175 N HN -0.107 nan 8.380 nan 0.000 0.499 176 P HA -0.135 nan 4.420 nan 0.000 0.220 176 P C 0.035 177.307 177.300 -0.046 0.000 1.144 176 P CA 1.243 64.302 63.100 -0.068 0.000 0.800 176 P CB 0.269 31.936 31.700 -0.055 0.000 0.772 177 D N -1.351 119.021 120.400 -0.047 0.000 2.342 177 D HA 0.137 4.776 4.640 -0.002 0.000 0.221 177 D C 0.591 176.889 176.300 -0.003 0.000 1.101 177 D CA 0.180 54.165 54.000 -0.025 0.000 0.837 177 D CB 0.099 40.885 40.800 -0.023 0.000 0.938 177 D HN 0.242 nan 8.370 nan 0.000 0.508 178 I N 1.166 121.737 120.570 0.002 0.000 2.377 178 I HA 0.215 4.384 4.170 -0.002 0.000 0.293 178 I C -0.085 176.077 176.117 0.074 0.000 0.987 178 I CA -0.896 60.443 61.300 0.064 0.000 1.185 178 I CB 2.153 40.229 38.000 0.126 0.000 1.341 178 I HN -0.385 nan 8.210 nan 0.000 0.455 179 V N 7.332 127.293 119.914 0.079 0.000 2.394 179 V HA 0.428 4.547 4.120 -0.002 0.000 0.282 179 V C 0.106 176.270 176.094 0.116 0.000 1.031 179 V CA -0.404 61.936 62.300 0.067 0.000 0.881 179 V CB 1.561 33.394 31.823 0.015 0.000 0.982 179 V HN 0.466 nan 8.190 nan 0.000 0.451 180 I N 5.638 126.282 120.570 0.125 0.000 2.389 180 I HA 0.451 4.620 4.170 -0.002 0.000 0.288 180 I C -1.171 175.076 176.117 0.217 0.000 0.999 180 I CA -0.699 60.690 61.300 0.148 0.000 1.129 180 I CB 1.515 39.574 38.000 0.098 0.000 1.288 180 I HN 0.606 nan 8.210 nan 0.000 0.444 181 Y N 6.252 126.625 120.300 0.122 0.000 2.406 181 Y HA 0.429 4.978 4.550 -0.002 0.000 0.340 181 Y C -0.708 175.347 175.900 0.258 0.000 0.975 181 Y CA -1.044 57.141 58.100 0.142 0.000 1.056 181 Y CB 1.798 40.314 38.460 0.093 0.000 1.210 181 Y HN 0.600 nan 8.280 nan 0.000 0.448 182 Q N 5.636 125.230 119.800 -0.342 0.000 2.307 182 Q HA 0.396 4.735 4.340 -0.002 0.000 0.262 182 Q C -2.348 173.285 176.000 -0.612 0.000 0.961 182 Q CA -0.726 54.908 55.803 -0.281 0.000 0.882 182 Q CB 1.238 29.924 28.738 -0.087 0.000 1.264 182 Q HN 0.720 nan 8.270 nan 0.000 0.446 183 Y N 6.093 126.163 120.300 -0.383 0.000 2.327 183 Y HA 0.382 4.930 4.550 -0.002 0.000 0.325 183 Y C 0.051 175.964 175.900 0.021 0.000 0.999 183 Y CA -0.510 57.443 58.100 -0.245 0.000 1.195 183 Y CB 0.683 39.048 38.460 -0.158 0.000 1.132 183 Y HN 1.089 nan 8.280 nan 0.000 0.455 184 M N 1.762 121.040 119.600 -0.536 0.000 7.319 184 M HA -0.427 4.052 4.480 -0.002 0.000 0.311 184 M C 0.303 176.627 176.300 0.040 0.000 0.480 184 M CA 2.341 57.470 55.300 -0.284 0.000 1.311 184 M CB -0.697 31.777 32.600 -0.210 0.000 0.421 184 M HN 0.703 nan 8.290 nan 0.000 0.799 185 D N 1.149 121.638 120.400 0.147 0.000 2.363 185 D HA 0.092 4.731 4.640 -0.002 0.000 0.226 185 D C -0.366 175.953 176.300 0.031 0.000 1.020 185 D CA 0.848 54.921 54.000 0.121 0.000 0.892 185 D CB -0.266 40.584 40.800 0.083 0.000 0.900 185 D HN 0.348 nan 8.370 nan 0.000 0.531 186 D N 0.277 120.745 120.400 0.113 0.000 2.269 186 D HA 0.285 4.924 4.640 -0.002 0.000 0.244 186 D C -0.375 175.928 176.300 0.004 0.000 0.992 186 D CA -0.683 53.337 54.000 0.035 0.000 0.894 186 D CB 2.431 43.240 40.800 0.015 0.000 1.248 186 D HN -0.161 nan 8.370 nan 0.000 0.468 187 L N 1.558 122.707 121.223 -0.123 0.000 2.307 187 L HA 0.313 4.652 4.340 -0.002 0.000 0.284 187 L C -1.123 175.611 176.870 -0.226 0.000 1.023 187 L CA -0.678 54.114 54.840 -0.079 0.000 0.810 187 L CB 0.724 42.730 42.059 -0.089 0.000 1.231 187 L HN 0.282 nan 8.230 nan 0.000 0.423 188 Y N 3.272 123.607 120.300 0.059 0.000 2.331 188 Y HA 0.577 5.125 4.550 -0.002 0.000 0.338 188 Y C -0.129 175.824 175.900 0.087 0.000 0.976 188 Y CA -0.774 57.389 58.100 0.105 0.000 1.137 188 Y CB 1.721 40.310 38.460 0.215 0.000 1.172 188 Y HN 0.187 nan 8.280 nan 0.000 0.478 189 V N 3.350 123.338 119.914 0.125 0.000 2.376 189 V HA 0.722 4.841 4.120 -0.002 0.000 0.287 189 V C 0.209 176.413 176.094 0.183 0.000 1.015 189 V CA -0.830 61.544 62.300 0.123 0.000 0.834 189 V CB 1.398 33.238 31.823 0.028 0.000 1.001 189 V HN 0.914 nan 8.190 nan 0.000 0.428 190 G N 2.850 111.746 108.800 0.161 0.000 2.416 190 G HA2 0.771 4.730 3.960 -0.002 0.000 0.329 190 G HA3 0.771 4.730 3.960 -0.002 0.000 0.329 190 G C -0.452 174.532 174.900 0.140 0.000 1.173 190 G CA -0.184 44.986 45.100 0.117 0.000 0.929 190 G HN 0.961 nan 8.290 nan 0.000 0.475 191 S N -0.215 115.551 115.700 0.111 0.000 2.625 191 S HA 0.502 4.971 4.470 -0.002 0.000 0.271 191 S C -0.822 173.790 174.600 0.020 0.000 1.161 191 S CA -0.795 57.480 58.200 0.126 0.000 0.820 191 S CB 2.361 65.749 63.200 0.313 0.000 1.137 191 S HN 0.343 nan 8.310 nan 0.000 0.470 192 D N 0.691 121.106 120.400 0.025 0.000 2.402 192 D HA 0.289 4.928 4.640 -0.002 0.000 0.216 192 D C 0.233 176.540 176.300 0.011 0.000 1.128 192 D CA 0.022 54.017 54.000 -0.008 0.000 0.833 192 D CB 0.189 40.979 40.800 -0.016 0.000 0.971 192 D HN 0.428 nan 8.370 nan 0.000 0.503 193 L N 1.277 122.535 121.223 0.057 0.000 2.467 193 L HA 0.038 4.377 4.340 -0.002 0.000 0.270 193 L C 1.244 178.152 176.870 0.063 0.000 1.205 193 L CA -0.078 54.805 54.840 0.072 0.000 0.828 193 L CB 0.542 42.673 42.059 0.119 0.000 1.101 193 L HN -0.048 nan 8.230 nan 0.000 0.479 194 E N 1.325 121.554 120.200 0.050 0.000 2.436 194 E HA -0.112 4.237 4.350 -0.002 0.000 0.262 194 E C 0.880 177.526 176.600 0.077 0.000 1.063 194 E CA -0.244 56.179 56.400 0.039 0.000 0.944 194 E CB 0.854 30.571 29.700 0.028 0.000 0.950 194 E HN 0.461 nan 8.360 nan 0.000 0.444 195 I N 4.495 125.104 120.570 0.064 0.000 2.315 195 I HA -0.172 3.997 4.170 -0.002 0.000 0.251 195 I C 1.892 178.085 176.117 0.126 0.000 1.125 195 I CA 2.082 63.446 61.300 0.107 0.000 1.392 195 I CB -0.788 37.259 38.000 0.079 0.000 1.065 195 I HN 0.681 nan 8.210 nan 0.000 0.424 196 G N -0.898 107.953 108.800 0.084 0.000 2.408 196 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 196 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 196 G C 1.422 176.365 174.900 0.072 0.000 1.156 196 G CA 0.409 45.550 45.100 0.069 0.000 0.793 196 G HN 0.534 nan 8.290 nan 0.000 0.535 197 Q N -0.593 119.255 119.800 0.079 0.000 2.187 197 Q HA -0.026 4.313 4.340 -0.002 0.000 0.199 197 Q C 2.161 178.215 176.000 0.091 0.000 0.957 197 Q CA 1.133 56.979 55.803 0.073 0.000 0.857 197 Q CB -0.200 28.576 28.738 0.063 0.000 0.929 197 Q HN 0.687 nan 8.270 nan 0.000 0.453 198 H N 1.562 120.659 119.070 0.045 0.000 2.299 198 H HA 0.021 4.576 4.556 -0.002 0.000 0.302 198 H C 2.040 177.400 175.328 0.054 0.000 1.078 198 H CA 1.591 57.670 56.048 0.052 0.000 1.323 198 H CB 0.247 30.036 29.762 0.045 0.000 1.381 198 H HN 0.008 nan 8.280 nan 0.000 0.498 199 R N -0.619 119.920 120.500 0.065 0.000 2.127 199 R HA -0.102 4.237 4.340 -0.002 0.000 0.238 199 R C 2.161 178.449 176.300 -0.020 0.000 1.134 199 R CA 1.684 57.791 56.100 0.012 0.000 0.975 199 R CB -0.393 29.950 30.300 0.072 0.000 0.865 199 R HN 0.389 nan 8.270 nan 0.000 0.447 200 T N 1.143 115.702 114.554 0.010 0.000 2.777 200 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 200 T C 1.710 176.430 174.700 0.033 0.000 1.040 200 T CA 0.931 63.046 62.100 0.024 0.000 1.141 200 T CB 0.048 68.938 68.868 0.037 0.000 0.868 200 T HN 0.143 nan 8.240 nan 0.000 0.444 201 K N 0.764 121.178 120.400 0.024 0.000 2.148 201 K HA 0.053 4.372 4.320 -0.002 0.000 0.204 201 K C 2.146 178.787 176.600 0.067 0.000 1.050 201 K CA 0.606 56.964 56.287 0.118 0.000 0.942 201 K CB -0.310 32.261 32.500 0.119 0.000 0.724 201 K HN 0.294 nan 8.250 nan 0.000 0.446 202 I N 1.703 122.207 120.570 -0.110 0.000 2.142 202 I HA -0.221 3.948 4.170 -0.002 0.000 0.240 202 I C 2.415 178.475 176.117 -0.096 0.000 1.078 202 I CA 1.273 62.474 61.300 -0.165 0.000 1.343 202 I CB -1.001 36.884 38.000 -0.192 0.000 1.046 202 I HN 0.179 nan 8.210 nan 0.000 0.405 203 E N 0.896 121.073 120.200 -0.038 0.000 2.097 203 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 203 E C 2.095 178.712 176.600 0.029 0.000 1.000 203 E CA 1.553 57.950 56.400 -0.005 0.000 0.804 203 E CB -0.126 29.582 29.700 0.012 0.000 0.740 203 E HN 0.542 nan 8.360 nan 0.000 0.454 204 E N 0.106 120.355 120.200 0.082 0.000 2.051 204 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 204 E C 2.351 179.078 176.600 0.213 0.000 0.991 204 E CA 0.920 57.434 56.400 0.190 0.000 0.799 204 E CB -0.255 29.635 29.700 0.318 0.000 0.748 204 E HN 0.231 nan 8.360 nan 0.000 0.449 205 L N 0.876 122.064 121.223 -0.059 0.000 2.079 205 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 205 L C 2.445 179.249 176.870 -0.110 0.000 1.081 205 L CA 1.491 56.091 54.840 -0.399 0.000 0.752 205 L CB -0.347 41.136 42.059 -0.960 0.000 0.896 205 L HN 0.232 nan 8.230 nan 0.000 0.433 206 R N -0.776 119.683 120.500 -0.069 0.000 2.120 206 R HA -0.176 4.163 4.340 -0.002 0.000 0.234 206 R C 2.140 178.464 176.300 0.039 0.000 1.123 206 R CA 1.027 57.113 56.100 -0.023 0.000 0.975 206 R CB -0.149 30.135 30.300 -0.028 0.000 0.866 206 R HN 0.528 nan 8.270 nan 0.000 0.446 207 Q N -0.245 119.592 119.800 0.062 0.000 2.079 207 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 207 Q C 2.051 178.100 176.000 0.082 0.000 0.974 207 Q CA 1.356 57.185 55.803 0.043 0.000 0.840 207 Q CB -0.326 28.412 28.738 0.001 0.000 0.898 207 Q HN 0.597 nan 8.270 nan 0.000 0.430 208 H N 0.075 119.225 119.070 0.133 0.000 2.293 208 H HA -0.101 4.454 4.556 -0.002 0.000 0.300 208 H C 2.168 177.736 175.328 0.400 0.000 1.082 208 H CA 1.019 57.251 56.048 0.306 0.000 1.308 208 H CB 0.018 29.922 29.762 0.237 0.000 1.375 208 H HN 0.103 nan 8.280 nan 0.000 0.495 209 L N 0.780 122.186 121.223 0.305 0.000 2.021 209 L HA -0.208 4.131 4.340 -0.002 0.000 0.215 209 L C 2.682 179.714 176.870 0.270 0.000 1.074 209 L CA 1.175 56.139 54.840 0.207 0.000 0.760 209 L CB -1.276 40.808 42.059 0.042 0.000 0.889 209 L HN 0.228 nan 8.230 nan 0.000 0.433 210 L N -0.917 120.411 121.223 0.175 0.000 2.261 210 L HA -0.175 4.164 4.340 -0.002 0.000 0.216 210 L C 2.303 179.237 176.870 0.107 0.000 1.114 210 L CA 1.495 56.404 54.840 0.115 0.000 0.777 210 L CB -0.519 41.573 42.059 0.055 0.000 0.910 210 L HN 0.078 nan 8.230 nan 0.000 0.440 211 R N -1.391 119.181 120.500 0.120 0.000 2.307 211 R HA -0.008 4.330 4.340 -0.002 0.000 0.199 211 R C 1.202 177.408 176.300 -0.157 0.000 1.000 211 R CA 0.645 56.682 56.100 -0.104 0.000 1.023 211 R CB -0.381 29.711 30.300 -0.347 0.000 0.908 211 R HN 0.539 nan 8.270 nan 0.000 0.473 212 W N -1.492 119.832 121.300 0.040 0.000 2.870 212 W HA 0.319 4.977 4.660 -0.002 0.000 0.358 212 W C 0.540 177.094 176.519 0.058 0.000 1.043 212 W CA 0.484 57.865 57.345 0.060 0.000 1.692 212 W CB 1.025 30.536 29.460 0.085 0.000 1.100 212 W HN 0.310 nan 8.180 nan 0.000 0.557 213 G N 1.116 110.050 108.800 0.223 0.000 2.284 213 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 213 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 213 G C 0.144 175.095 174.900 0.085 0.000 1.009 213 G CA -0.174 45.007 45.100 0.135 0.000 0.625 213 G HN 0.060 nan 8.290 nan 0.000 0.501 214 L N 2.258 123.535 121.223 0.090 0.000 2.410 214 L HA 0.647 4.986 4.340 -0.002 0.000 0.273 214 L C 0.571 177.440 176.870 -0.001 0.000 1.144 214 L CA -0.240 54.598 54.840 -0.002 0.000 0.863 214 L CB 0.597 42.625 42.059 -0.052 0.000 1.140 214 L HN 0.081 nan 8.230 nan 0.000 0.463 232 Y N 0.616 120.899 120.300 -0.028 0.000 2.341 232 Y HA 0.823 5.373 4.550 -0.002 0.000 0.337 232 Y C -0.375 175.520 175.900 -0.008 0.000 1.014 232 Y CA -0.824 57.270 58.100 -0.010 0.000 1.111 232 Y CB 1.811 40.264 38.460 -0.012 0.000 1.194 232 Y HN 0.402 nan 8.280 nan 0.000 0.462 233 E N 5.749 125.851 120.200 -0.163 0.000 2.146 233 E HA 0.380 4.729 4.350 -0.002 0.000 0.282 233 E C -1.015 175.332 176.600 -0.423 0.000 0.989 233 E CA -0.498 55.719 56.400 -0.304 0.000 0.799 233 E CB 1.301 30.883 29.700 -0.196 0.000 1.088 233 E HN 0.682 nan 8.360 nan 0.000 0.397 234 L N 2.656 123.583 121.223 -0.494 0.000 2.387 234 L HA 0.448 4.787 4.340 -0.002 0.000 0.266 234 L C 0.163 176.592 176.870 -0.736 0.000 1.059 234 L CA -0.875 53.750 54.840 -0.359 0.000 0.801 234 L CB 0.907 42.895 42.059 -0.118 0.000 1.223 234 L HN 0.534 nan 8.230 nan 0.000 0.456 235 H N 0.286 119.228 119.070 -0.213 0.000 2.429 235 H HA 0.185 4.740 4.556 -0.002 0.000 0.231 235 H C -2.099 172.749 175.328 -0.799 0.000 1.416 235 H CA -1.554 54.278 56.048 -0.359 0.000 1.443 235 H CB 0.928 30.584 29.762 -0.175 0.000 1.591 235 H HN 0.353 nan 8.280 nan 0.000 0.507 236 P HA -0.203 nan 4.420 nan 0.000 0.214 236 P C 1.534 178.302 177.300 -0.886 0.000 1.169 236 P CA 1.475 63.445 63.100 -1.883 0.000 0.908 236 P CB 0.249 31.246 31.700 -1.172 0.000 0.791 237 D N -0.164 119.956 120.400 -0.467 0.000 2.417 237 D HA -0.194 4.445 4.640 -0.002 0.000 0.225 237 D C 0.965 177.179 176.300 -0.143 0.000 0.983 237 D CA 1.088 54.950 54.000 -0.230 0.000 0.949 237 D CB -0.547 40.157 40.800 -0.159 0.000 0.879 237 D HN 0.248 nan 8.370 nan 0.000 0.520 238 K N -0.718 119.578 120.400 -0.172 0.000 2.413 238 K HA 0.068 4.387 4.320 -0.002 0.000 0.204 238 K C -0.322 176.376 176.600 0.163 0.000 1.041 238 K CA -0.626 55.655 56.287 -0.010 0.000 1.082 238 K CB 0.509 33.012 32.500 0.004 0.000 0.871 238 K HN 0.034 nan 8.250 nan 0.000 0.535 239 W N 3.175 124.493 121.300 0.031 0.000 2.485 239 W HA 0.097 4.756 4.660 -0.002 0.000 0.315 239 W C 0.888 177.427 176.519 0.033 0.000 1.304 239 W CA -0.492 56.876 57.345 0.038 0.000 1.345 239 W CB -0.129 29.344 29.460 0.022 0.000 1.368 239 W HN 0.027 nan 8.180 nan 0.000 0.497 240 T N -0.642 114.063 114.554 0.252 0.000 2.883 240 T HA 0.666 5.015 4.350 -0.002 0.000 0.284 240 T C 0.297 175.065 174.700 0.113 0.000 1.041 240 T CA -0.927 61.264 62.100 0.153 0.000 1.007 240 T CB 1.114 70.048 68.868 0.111 0.000 1.220 240 T HN 0.254 nan 8.240 nan 0.000 0.552 241 V N -0.559 119.411 119.914 0.093 0.000 3.287 241 V HA 0.444 4.563 4.120 -0.002 0.000 0.306 241 V C 0.204 176.339 176.094 0.069 0.000 1.103 241 V CA -0.357 61.992 62.300 0.083 0.000 1.159 241 V CB 0.337 32.213 31.823 0.089 0.000 1.036 241 V HN 0.972 nan 8.190 nan 0.000 0.487 242 Q N 2.615 122.457 119.800 0.071 0.000 2.719 242 Q HA 0.423 4.762 4.340 -0.002 0.000 0.376 242 Q C -2.503 173.582 176.000 0.142 0.000 0.856 242 Q CA -2.004 53.844 55.803 0.076 0.000 1.038 242 Q CB 0.212 28.959 28.738 0.014 0.000 1.418 242 Q HN 0.845 nan 8.270 nan 0.000 0.395 243 P HA -0.073 nan 4.420 nan 0.000 0.264 243 P C -0.215 177.202 177.300 0.195 0.000 1.179 243 P CA -0.029 63.171 63.100 0.166 0.000 0.763 243 P CB 0.631 32.385 31.700 0.091 0.000 0.806 244 I N 2.726 123.447 120.570 0.252 0.000 2.752 244 I HA -0.082 4.087 4.170 -0.002 0.000 0.289 244 I C 0.751 176.959 176.117 0.151 0.000 1.197 244 I CA 0.559 62.003 61.300 0.240 0.000 1.432 244 I CB 0.039 38.160 38.000 0.201 0.000 1.359 244 I HN 0.064 nan 8.210 nan 0.000 0.571 245 V N 8.159 128.164 119.914 0.151 0.000 2.384 245 V HA 0.407 4.526 4.120 -0.002 0.000 0.287 245 V C -0.012 176.146 176.094 0.106 0.000 1.020 245 V CA -0.692 61.671 62.300 0.106 0.000 0.850 245 V CB 1.409 33.289 31.823 0.094 0.000 0.987 245 V HN 0.432 nan 8.190 nan 0.000 0.436 246 L N 8.171 129.447 121.223 0.088 0.000 2.343 246 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 246 L C -1.963 174.970 176.870 0.105 0.000 1.056 246 L CA -1.700 53.206 54.840 0.109 0.000 0.804 246 L CB 0.919 43.040 42.059 0.103 0.000 1.203 246 L HN 0.436 nan 8.230 nan 0.000 0.440 247 P HA 0.183 nan 4.420 nan 0.000 0.274 247 P C -1.359 175.984 177.300 0.072 0.000 1.237 247 P CA -0.545 62.578 63.100 0.038 0.000 0.793 247 P CB 0.614 32.271 31.700 -0.073 0.000 0.977 248 E N 1.261 121.462 120.200 0.002 0.000 2.129 248 E HA 0.500 4.849 4.350 -0.002 0.000 0.268 248 E C -0.123 176.416 176.600 -0.101 0.000 0.900 248 E CA -0.816 55.605 56.400 0.035 0.000 0.755 248 E CB 1.859 31.581 29.700 0.036 0.000 1.117 248 E HN 0.332 nan 8.360 nan 0.000 0.410 249 K N 2.526 122.829 120.400 -0.162 0.000 2.509 249 K HA 0.287 4.606 4.320 -0.002 0.000 0.266 249 K C -1.787 174.699 176.600 -0.191 0.000 0.987 249 K CA -0.887 55.166 56.287 -0.390 0.000 0.868 249 K CB 1.602 33.549 32.500 -0.920 0.000 1.421 249 K HN 0.492 nan 8.250 nan 0.000 0.444 250 D N 1.033 121.324 120.400 -0.182 0.000 2.425 250 D HA 0.211 4.850 4.640 -0.002 0.000 0.240 250 D C -1.033 175.247 176.300 -0.033 0.000 1.080 250 D CA -0.259 53.729 54.000 -0.020 0.000 0.836 250 D CB 1.301 42.095 40.800 -0.010 0.000 1.125 250 D HN 0.720 nan 8.370 nan 0.000 0.525 251 S N 1.430 117.207 115.700 0.130 0.000 3.667 251 S HA -0.144 4.325 4.470 -0.002 0.000 0.640 251 S C -0.890 173.776 174.600 0.110 0.000 0.574 251 S CA -0.637 57.653 58.200 0.149 0.000 1.432 251 S CB -1.961 61.274 63.200 0.057 0.000 0.904 251 S HN 0.469 nan 8.310 nan 0.000 0.972 252 W N 2.847 124.149 121.300 0.004 0.000 2.283 252 W HA 0.710 5.369 4.660 -0.002 0.000 0.341 252 W C 1.199 177.722 176.519 0.006 0.000 1.206 252 W CA -0.245 57.103 57.345 0.005 0.000 1.294 252 W CB 0.770 30.233 29.460 0.005 0.000 1.154 252 W HN 0.576 nan 8.180 nan 0.000 0.613 253 T N 0.458 115.167 114.554 0.258 0.000 2.949 253 T HA 0.246 4.595 4.350 -0.002 0.000 0.287 253 T C 1.082 175.877 174.700 0.159 0.000 1.034 253 T CA -0.694 61.497 62.100 0.151 0.000 1.018 253 T CB 1.563 70.481 68.868 0.084 0.000 1.135 253 T HN 0.207 nan 8.240 nan 0.000 0.532 254 V N 1.919 121.893 119.914 0.101 0.000 2.343 254 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 254 V C 2.412 178.562 176.094 0.093 0.000 1.051 254 V CA 1.862 64.212 62.300 0.083 0.000 1.036 254 V CB -0.908 30.948 31.823 0.055 0.000 0.654 254 V HN 0.858 nan 8.190 nan 0.000 0.451 255 N N 0.605 119.355 118.700 0.083 0.000 2.060 255 N HA -0.254 4.485 4.740 -0.002 0.000 0.195 255 N C 1.490 177.064 175.510 0.107 0.000 1.028 255 N CA 1.909 55.005 53.050 0.077 0.000 0.861 255 N CB -0.084 38.435 38.487 0.053 0.000 1.029 255 N HN 0.584 nan 8.380 nan 0.000 0.428 256 D N 0.465 120.951 120.400 0.143 0.000 2.183 256 D HA -0.080 4.559 4.640 -0.002 0.000 0.203 256 D C 2.009 178.504 176.300 0.324 0.000 0.969 256 D CA 0.645 54.768 54.000 0.206 0.000 0.842 256 D CB -0.175 40.726 40.800 0.168 0.000 0.957 256 D HN 0.483 nan 8.370 nan 0.000 0.484 257 I N 0.860 121.598 120.570 0.279 0.000 2.193 257 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 257 I C 2.620 178.807 176.117 0.117 0.000 1.084 257 I CA 0.826 62.230 61.300 0.172 0.000 1.365 257 I CB -0.376 37.668 38.000 0.073 0.000 1.064 257 I HN -0.131 nan 8.210 nan 0.000 0.410 258 Q N 1.114 120.976 119.800 0.102 0.000 2.029 258 Q HA -0.303 4.036 4.340 -0.002 0.000 0.209 258 Q C 2.301 178.369 176.000 0.114 0.000 0.999 258 Q CA 2.010 57.866 55.803 0.088 0.000 0.857 258 Q CB -0.229 28.557 28.738 0.079 0.000 0.926 258 Q HN 0.396 nan 8.270 nan 0.000 0.415 259 K N 0.356 120.835 120.400 0.132 0.000 2.074 259 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 259 K C 2.131 178.838 176.600 0.178 0.000 1.048 259 K CA 0.975 57.356 56.287 0.157 0.000 0.926 259 K CB -0.231 32.352 32.500 0.138 0.000 0.713 259 K HN 0.239 nan 8.250 nan 0.000 0.444 260 L N 0.828 122.158 121.223 0.178 0.000 1.994 260 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 260 L C 2.473 179.396 176.870 0.088 0.000 1.071 260 L CA 1.569 56.509 54.840 0.167 0.000 0.745 260 L CB -0.442 41.743 42.059 0.210 0.000 0.892 260 L HN 0.151 nan 8.230 nan 0.000 0.431 261 V N -1.423 118.527 119.914 0.060 0.000 2.427 261 V HA -0.100 4.019 4.120 -0.002 0.000 0.248 261 V C 2.248 178.356 176.094 0.023 0.000 1.051 261 V CA 1.803 64.113 62.300 0.017 0.000 1.048 261 V CB -1.179 30.648 31.823 0.007 0.000 0.666 261 V HN 0.465 nan 8.190 nan 0.000 0.456 262 G N 0.334 109.187 108.800 0.088 0.000 2.545 262 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.217 262 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.217 262 G C 1.595 176.510 174.900 0.026 0.000 1.218 262 G CA 1.287 46.476 45.100 0.147 0.000 0.787 262 G HN 0.629 nan 8.290 nan 0.000 0.571 263 K N -0.076 120.390 120.400 0.110 0.000 2.032 263 K HA 0.035 4.354 4.320 -0.002 0.000 0.209 263 K C 2.602 179.143 176.600 -0.100 0.000 1.048 263 K CA 1.040 57.328 56.287 0.003 0.000 0.927 263 K CB -0.345 32.295 32.500 0.235 0.000 0.712 263 K HN 0.332 nan 8.250 nan 0.000 0.441 264 L N 1.371 122.557 121.223 -0.061 0.000 2.012 264 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 264 L C 2.657 179.404 176.870 -0.204 0.000 1.073 264 L CA 1.787 56.557 54.840 -0.116 0.000 0.748 264 L CB -0.714 41.305 42.059 -0.066 0.000 0.891 264 L HN 0.517 nan 8.230 nan 0.000 0.431 265 N N -0.453 118.141 118.700 -0.177 0.000 2.104 265 N HA -0.273 4.466 4.740 -0.002 0.000 0.190 265 N C 1.961 177.285 175.510 -0.310 0.000 1.024 265 N CA 1.830 54.763 53.050 -0.194 0.000 0.853 265 N CB -0.184 38.236 38.487 -0.112 0.000 1.008 265 N HN 0.482 nan 8.380 nan 0.000 0.424 266 W N 1.760 122.659 121.300 -0.670 0.000 2.409 266 W HA 0.171 4.830 4.660 -0.002 0.000 0.299 266 W C 2.312 178.386 176.519 -0.742 0.000 1.203 266 W CA 1.570 58.369 57.345 -0.911 0.000 1.298 266 W CB -0.643 27.730 29.460 -1.812 0.000 1.127 266 W HN 0.115 nan 8.180 nan 0.000 0.528 267 A N 1.028 123.061 122.820 -1.312 0.000 2.032 267 A HA -0.143 4.176 4.320 -0.002 0.000 0.221 267 A C 1.790 178.887 177.584 -0.812 0.000 1.165 267 A CA 1.773 52.988 52.037 -1.371 0.000 0.645 267 A CB -1.550 17.044 19.000 -0.678 0.000 0.807 267 A HN 0.415 nan 8.150 nan 0.000 0.453 268 S N -1.573 113.788 115.700 -0.564 0.000 2.633 268 S HA 0.273 4.742 4.470 -0.002 0.000 0.257 268 S C 0.908 175.250 174.600 -0.429 0.000 1.265 268 S CA 0.641 58.628 58.200 -0.356 0.000 0.980 268 S CB 0.586 63.641 63.200 -0.242 0.000 1.017 268 S HN 1.253 nan 8.310 nan 0.000 0.577 269 Q N -1.773 117.866 119.800 -0.268 0.000 2.097 269 Q HA -0.319 4.020 4.340 -0.002 0.000 0.148 269 Q C 0.931 176.772 176.000 -0.265 0.000 1.026 269 Q CA 2.067 57.739 55.803 -0.219 0.000 1.406 269 Q CB -2.064 26.575 28.738 -0.165 0.000 1.450 269 Q HN 0.802 nan 8.270 nan 0.000 0.882 270 I N -1.906 118.368 120.570 -0.494 0.000 3.172 270 I HA 0.194 4.363 4.170 -0.002 0.000 0.278 270 I C 0.030 175.861 176.117 -0.475 0.000 1.174 270 I CA -0.050 60.929 61.300 -0.535 0.000 1.445 270 I CB 0.631 38.075 38.000 -0.925 0.000 1.175 270 I HN 0.252 nan 8.210 nan 0.000 0.447 271 Y N 3.153 123.225 120.300 -0.381 0.000 2.434 271 Y HA 0.375 4.924 4.550 -0.002 0.000 0.341 271 Y C -2.172 173.608 175.900 -0.200 0.000 0.965 271 Y CA -2.728 55.214 58.100 -0.264 0.000 1.205 271 Y CB 0.819 39.102 38.460 -0.295 0.000 1.121 271 Y HN 0.055 nan 8.280 nan 0.000 0.507 272 P HA 0.047 nan 4.420 nan 0.000 0.257 272 P C 0.420 177.714 177.300 -0.009 0.000 1.269 272 P CA 1.078 64.178 63.100 -0.001 0.000 1.122 272 P CB -0.027 31.674 31.700 0.003 0.000 1.285 273 G N 2.692 111.469 108.800 -0.039 0.000 2.147 273 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.128 273 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.128 273 G C -0.047 174.811 174.900 -0.071 0.000 1.026 273 G CA -0.694 44.377 45.100 -0.048 0.000 0.693 273 G HN 0.348 nan 8.290 nan 0.000 0.499 274 I N 0.783 121.301 120.570 -0.086 0.000 2.612 274 I HA 0.498 4.667 4.170 -0.002 0.000 0.295 274 I C 0.222 176.283 176.117 -0.094 0.000 1.011 274 I CA -0.278 60.959 61.300 -0.105 0.000 1.326 274 I CB 1.283 39.203 38.000 -0.134 0.000 1.427 274 I HN 0.068 nan 8.210 nan 0.000 0.537 275 K N 3.890 124.235 120.400 -0.091 0.000 2.482 275 K HA 0.587 4.906 4.320 -0.002 0.000 0.257 275 K C -0.427 176.124 176.600 -0.081 0.000 0.969 275 K CA -0.767 55.473 56.287 -0.079 0.000 0.842 275 K CB 2.737 35.197 32.500 -0.068 0.000 1.359 275 K HN 0.355 nan 8.250 nan 0.000 0.441 276 V N 0.699 120.569 119.914 -0.074 0.000 3.406 276 V HA 0.015 4.134 4.120 -0.002 0.000 0.266 276 V C 1.838 177.893 176.094 -0.065 0.000 1.697 276 V CA 0.242 62.498 62.300 -0.073 0.000 1.046 276 V CB 0.317 32.097 31.823 -0.071 0.000 0.879 276 V HN 0.803 nan 8.190 nan 0.000 0.399 277 R N 0.299 120.765 120.500 -0.058 0.000 2.140 277 R HA -0.270 4.069 4.340 -0.002 0.000 0.250 277 R C 2.153 178.421 176.300 -0.054 0.000 1.150 277 R CA 2.345 58.415 56.100 -0.050 0.000 0.966 277 R CB -0.089 30.185 30.300 -0.044 0.000 0.869 277 R HN 0.391 nan 8.270 nan 0.000 0.445 278 Q N -0.356 119.406 119.800 -0.063 0.000 2.061 278 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 278 Q C 1.823 177.772 176.000 -0.084 0.000 0.984 278 Q CA 1.243 57.003 55.803 -0.072 0.000 0.846 278 Q CB -0.318 28.372 28.738 -0.080 0.000 0.902 278 Q HN 0.244 nan 8.270 nan 0.000 0.421 279 L N -0.552 120.614 121.223 -0.094 0.000 2.017 279 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 279 L C 2.372 179.197 176.870 -0.076 0.000 1.073 279 L CA 1.265 56.041 54.840 -0.107 0.000 0.745 279 L CB -1.394 40.598 42.059 -0.112 0.000 0.894 279 L HN 0.331 nan 8.230 nan 0.000 0.432 280 C N 0.455 119.722 119.300 -0.056 0.000 2.388 280 C HA -0.242 4.217 4.460 -0.002 0.000 0.277 280 C C 2.687 177.657 174.990 -0.035 0.000 1.210 280 C CA 1.227 60.223 59.018 -0.037 0.000 1.743 280 C CB -0.888 26.834 27.740 -0.030 0.000 2.047 280 C HN 0.547 nan 8.230 nan 0.000 0.458 281 K N 1.671 122.048 120.400 -0.038 0.000 2.189 281 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 281 K C 1.479 178.058 176.600 -0.034 0.000 1.046 281 K CA 1.651 57.918 56.287 -0.034 0.000 0.928 281 K CB -0.617 31.861 32.500 -0.036 0.000 0.720 281 K HN 0.562 nan 8.250 nan 0.000 0.458 282 L N 0.633 121.828 121.223 -0.046 0.000 2.141 282 L HA -0.029 4.310 4.340 -0.002 0.000 0.209 282 L C 1.046 177.902 176.870 -0.024 0.000 1.094 282 L CA 0.577 55.390 54.840 -0.044 0.000 0.763 282 L CB -0.729 41.287 42.059 -0.072 0.000 0.908 282 L HN 0.084 nan 8.230 nan 0.000 0.437 283 L N 2.081 123.292 121.223 -0.020 0.000 2.328 283 L HA 0.326 4.665 4.340 -0.002 0.000 0.280 283 L C -0.126 176.742 176.870 -0.004 0.000 1.111 283 L CA 0.242 55.079 54.840 -0.005 0.000 0.909 283 L CB -0.042 42.018 42.059 0.000 0.000 1.277 283 L HN 0.166 nan 8.230 nan 0.000 0.433 284 R N 2.307 122.805 120.500 -0.002 0.000 2.510 284 R HA 0.635 4.974 4.340 -0.002 0.000 0.287 284 R C -0.122 176.179 176.300 0.001 0.000 1.084 284 R CA -0.398 55.700 56.100 -0.002 0.000 0.934 284 R CB 2.187 32.483 30.300 -0.007 0.000 1.201 284 R HN 0.677 nan 8.270 nan 0.000 0.431 285 G N 0.874 109.676 108.800 0.003 0.000 2.685 285 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.387 285 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.387 285 G C -0.473 174.431 174.900 0.008 0.000 1.324 285 G CA -0.304 44.799 45.100 0.005 0.000 0.878 285 G HN 0.560 nan 8.290 nan 0.000 0.527 286 T N -0.649 113.911 114.554 0.009 0.000 3.145 286 T HA 0.605 4.954 4.350 -0.002 0.000 0.362 286 T C 0.236 174.943 174.700 0.012 0.000 1.340 286 T CA 0.071 62.177 62.100 0.011 0.000 1.069 286 T CB -0.031 68.844 68.868 0.011 0.000 1.129 286 T HN 0.799 nan 8.240 nan 0.000 0.585 287 K N 2.537 122.946 120.400 0.014 0.000 2.138 287 K HA 0.744 5.062 4.320 -0.002 0.000 0.263 287 K C 0.397 177.008 176.600 0.019 0.000 0.965 287 K CA -1.069 55.227 56.287 0.015 0.000 0.868 287 K CB 1.580 34.090 32.500 0.016 0.000 1.083 287 K HN 0.514 nan 8.250 nan 0.000 0.443 288 A N 2.695 125.525 122.820 0.018 0.000 2.632 288 A HA -0.090 4.229 4.320 -0.002 0.000 0.229 288 A C 1.151 178.749 177.584 0.024 0.000 1.047 288 A CA 0.085 52.134 52.037 0.019 0.000 0.754 288 A CB -0.190 18.820 19.000 0.017 0.000 0.969 288 A HN 0.869 nan 8.150 nan 0.000 0.509 289 L N 1.276 122.514 121.223 0.024 0.000 2.109 289 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 289 L C 2.484 179.374 176.870 0.033 0.000 1.086 289 L CA 1.785 56.643 54.840 0.030 0.000 0.760 289 L CB -0.461 41.614 42.059 0.027 0.000 0.910 289 L HN 0.969 nan 8.230 nan 0.000 0.437 290 T N -2.971 111.598 114.554 0.026 0.000 3.509 290 T HA 0.007 4.356 4.350 -0.002 0.000 0.250 290 T C 0.430 175.147 174.700 0.028 0.000 1.076 290 T CA -0.088 62.027 62.100 0.024 0.000 0.966 290 T CB -0.426 68.452 68.868 0.016 0.000 1.046 290 T HN 0.196 nan 8.240 nan 0.000 0.591 291 E N 1.425 121.646 120.200 0.035 0.000 2.109 291 E HA 0.398 4.747 4.350 -0.002 0.000 0.278 291 E C -0.368 176.263 176.600 0.051 0.000 0.954 291 E CA -0.599 55.822 56.400 0.036 0.000 0.779 291 E CB 1.288 31.006 29.700 0.030 0.000 1.093 291 E HN 0.156 nan 8.360 nan 0.000 0.401 292 V N 5.229 125.174 119.914 0.052 0.000 3.237 292 V HA 0.172 4.291 4.120 -0.002 0.000 0.305 292 V C 0.598 176.734 176.094 0.070 0.000 1.096 292 V CA 0.264 62.608 62.300 0.072 0.000 1.130 292 V CB 0.627 32.487 31.823 0.061 0.000 1.048 292 V HN 0.651 nan 8.190 nan 0.000 0.484 293 I N 0.977 121.601 120.570 0.091 0.000 3.006 293 I HA 0.755 4.924 4.170 -0.002 0.000 0.306 293 I C -2.897 173.255 176.117 0.057 0.000 1.250 293 I CA -2.082 59.253 61.300 0.058 0.000 0.996 293 I CB 2.738 40.758 38.000 0.035 0.000 1.261 293 I HN 0.490 nan 8.210 nan 0.000 0.442 294 P HA 0.361 nan 4.420 nan 0.000 0.290 294 P C -1.339 175.942 177.300 -0.031 0.000 1.276 294 P CA -0.397 62.711 63.100 0.013 0.000 0.808 294 P CB 1.754 33.457 31.700 0.006 0.000 0.966 295 L N 3.464 124.655 121.223 -0.052 0.000 2.312 295 L HA 0.360 4.699 4.340 -0.002 0.000 0.281 295 L C 0.635 177.452 176.870 -0.088 0.000 1.070 295 L CA 0.045 54.810 54.840 -0.125 0.000 0.805 295 L CB 0.853 42.776 42.059 -0.225 0.000 1.174 295 L HN 0.548 nan 8.230 nan 0.000 0.434 296 T N 0.172 114.668 114.554 -0.097 0.000 2.869 296 T HA 0.227 4.576 4.350 -0.002 0.000 0.295 296 T C 0.864 175.516 174.700 -0.080 0.000 0.987 296 T CA -0.532 61.524 62.100 -0.073 0.000 1.109 296 T CB 0.854 69.681 68.868 -0.068 0.000 0.932 296 T HN 0.559 nan 8.240 nan 0.000 0.518 297 E N 1.185 121.351 120.200 -0.058 0.000 2.268 297 E HA -0.065 4.284 4.350 -0.002 0.000 0.195 297 E C 1.749 178.315 176.600 -0.057 0.000 0.995 297 E CA 0.871 57.239 56.400 -0.053 0.000 0.836 297 E CB -0.079 29.600 29.700 -0.034 0.000 0.763 297 E HN 0.865 nan 8.360 nan 0.000 0.491 298 E N -0.100 120.065 120.200 -0.058 0.000 2.208 298 E HA -0.060 4.289 4.350 -0.002 0.000 0.193 298 E C 1.845 178.402 176.600 -0.072 0.000 0.988 298 E CA 1.031 57.397 56.400 -0.057 0.000 0.828 298 E CB -0.556 29.113 29.700 -0.050 0.000 0.763 298 E HN 0.246 nan 8.360 nan 0.000 0.478 299 A N 1.119 123.883 122.820 -0.093 0.000 1.933 299 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 299 A C 1.980 179.490 177.584 -0.124 0.000 1.175 299 A CA 1.544 53.508 52.037 -0.122 0.000 0.628 299 A CB -0.462 18.438 19.000 -0.166 0.000 0.814 299 A HN 0.180 nan 8.150 nan 0.000 0.444 300 E N -0.062 120.073 120.200 -0.107 0.000 2.204 300 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 300 E C 1.841 178.406 176.600 -0.058 0.000 0.989 300 E CA 0.759 57.111 56.400 -0.081 0.000 0.824 300 E CB -0.185 29.479 29.700 -0.059 0.000 0.756 300 E HN 0.683 nan 8.360 nan 0.000 0.477 301 L N -0.006 121.183 121.223 -0.058 0.000 2.109 301 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 301 L C 2.128 178.965 176.870 -0.055 0.000 1.086 301 L CA 1.062 55.873 54.840 -0.049 0.000 0.760 301 L CB -0.474 41.558 42.059 -0.045 0.000 0.910 301 L HN 0.137 nan 8.230 nan 0.000 0.437 302 E N 0.630 120.790 120.200 -0.066 0.000 2.028 302 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 302 E C 2.439 178.997 176.600 -0.070 0.000 0.988 302 E CA 0.808 57.165 56.400 -0.072 0.000 0.799 302 E CB -0.018 29.633 29.700 -0.082 0.000 0.755 302 E HN 0.319 nan 8.360 nan 0.000 0.447 303 L N 0.499 121.679 121.223 -0.071 0.000 2.010 303 L HA -0.297 4.042 4.340 -0.002 0.000 0.219 303 L C 2.510 179.360 176.870 -0.034 0.000 1.077 303 L CA 1.845 56.656 54.840 -0.048 0.000 0.773 303 L CB -0.799 41.235 42.059 -0.042 0.000 0.892 303 L HN 0.216 nan 8.230 nan 0.000 0.436 304 A N -1.555 121.244 122.820 -0.035 0.000 2.016 304 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 304 A C 2.233 179.789 177.584 -0.047 0.000 1.162 304 A CA 0.991 53.010 52.037 -0.031 0.000 0.662 304 A CB -0.279 18.706 19.000 -0.025 0.000 0.812 304 A HN 0.407 nan 8.150 nan 0.000 0.450 305 E N 0.265 120.431 120.200 -0.057 0.000 2.051 305 E HA -0.140 4.209 4.350 -0.002 0.000 0.189 305 E C 1.693 178.238 176.600 -0.091 0.000 0.979 305 E CA 1.213 57.573 56.400 -0.067 0.000 0.803 305 E CB -0.147 29.515 29.700 -0.063 0.000 0.761 305 E HN 0.798 nan 8.360 nan 0.000 0.451 306 N N 0.202 118.844 118.700 -0.096 0.000 2.106 306 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 306 N C 2.050 177.476 175.510 -0.139 0.000 1.029 306 N CA 0.617 53.590 53.050 -0.129 0.000 0.848 306 N CB -0.059 38.362 38.487 -0.111 0.000 1.007 306 N HN -0.013 nan 8.380 nan 0.000 0.423 307 R N 1.204 121.651 120.500 -0.088 0.000 2.094 307 R HA -0.192 4.147 4.340 -0.002 0.000 0.239 307 R C 2.229 178.476 176.300 -0.088 0.000 1.137 307 R CA 1.543 57.602 56.100 -0.068 0.000 0.943 307 R CB -0.231 30.053 30.300 -0.027 0.000 0.850 307 R HN 0.415 nan 8.270 nan 0.000 0.433 308 E N 0.621 120.772 120.200 -0.082 0.000 2.150 308 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 308 E C 1.943 178.469 176.600 -0.123 0.000 0.985 308 E CA 1.020 57.371 56.400 -0.081 0.000 0.814 308 E CB -0.093 29.570 29.700 -0.062 0.000 0.752 308 E HN 0.389 nan 8.360 nan 0.000 0.466 309 I N 0.385 120.858 120.570 -0.162 0.000 2.252 309 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 309 I C 2.159 178.032 176.117 -0.407 0.000 1.102 309 I CA 0.453 61.611 61.300 -0.235 0.000 1.385 309 I CB 0.026 37.891 38.000 -0.224 0.000 1.064 309 I HN 0.171 nan 8.210 nan 0.000 0.414 310 L N 1.070 122.036 121.223 -0.428 0.000 2.093 310 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 310 L C 2.076 178.768 176.870 -0.295 0.000 1.085 310 L CA 1.659 56.168 54.840 -0.551 0.000 0.755 310 L CB -1.129 40.762 42.059 -0.280 0.000 0.904 310 L HN 0.315 nan 8.230 nan 0.000 0.435 311 K N -0.201 120.101 120.400 -0.163 0.000 2.878 311 K HA 0.001 4.320 4.320 -0.002 0.000 0.242 311 K C -0.337 176.225 176.600 -0.063 0.000 0.985 311 K CA 0.286 56.529 56.287 -0.073 0.000 1.168 311 K CB 0.019 32.491 32.500 -0.046 0.000 0.993 311 K HN 0.191 nan 8.250 nan 0.000 0.476 312 E N 0.835 120.978 120.200 -0.096 0.000 2.450 312 E HA 0.448 4.797 4.350 -0.002 0.000 0.272 312 E C -2.519 174.099 176.600 0.030 0.000 0.967 312 E CA -2.214 54.159 56.400 -0.045 0.000 0.818 312 E CB 1.077 30.731 29.700 -0.077 0.000 1.401 312 E HN 0.009 nan 8.360 nan 0.000 0.450 313 P HA 0.110 nan 4.420 nan 0.000 0.293 313 P C 0.975 178.387 177.300 0.188 0.000 1.298 313 P CA -0.213 62.953 63.100 0.111 0.000 0.757 313 P CB 0.423 32.160 31.700 0.061 0.000 1.262 314 V N -3.324 116.698 119.914 0.180 0.000 2.500 314 V HA 0.029 4.148 4.120 -0.002 0.000 0.243 314 V C 0.405 176.617 176.094 0.196 0.000 1.039 314 V CA 1.073 63.501 62.300 0.214 0.000 1.053 314 V CB -1.602 30.259 31.823 0.064 0.000 0.695 314 V HN 0.688 nan 8.190 nan 0.000 0.463 315 H N 0.531 119.587 119.070 -0.023 0.000 4.130 315 H HA 0.105 4.660 4.556 -0.002 0.000 0.316 315 H C 0.716 176.010 175.328 -0.056 0.000 0.790 315 H CA 0.377 56.403 56.048 -0.036 0.000 0.911 315 H CB -1.192 28.577 29.762 0.011 0.000 1.284 315 H HN 0.972 nan 8.280 nan 0.000 0.334 316 G N 2.025 110.831 108.800 0.009 0.000 2.253 316 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.209 316 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.209 316 G C -0.090 174.718 174.900 -0.153 0.000 0.997 316 G CA -0.061 45.000 45.100 -0.065 0.000 0.640 316 G HN 1.055 nan 8.290 nan 0.000 0.496 317 V N 1.693 121.420 119.914 -0.312 0.000 2.385 317 V HA 0.686 4.805 4.120 -0.002 0.000 0.269 317 V C -0.298 175.478 176.094 -0.531 0.000 1.043 317 V CA -0.415 61.728 62.300 -0.262 0.000 0.906 317 V CB 0.364 32.125 31.823 -0.102 0.000 0.995 317 V HN 0.281 nan 8.190 nan 0.000 0.467 318 Y N 2.875 123.235 120.300 0.100 0.000 2.477 318 Y HA 0.448 4.997 4.550 -0.002 0.000 0.347 318 Y C -0.301 175.671 175.900 0.119 0.000 0.981 318 Y CA -1.095 57.082 58.100 0.129 0.000 1.033 318 Y CB 1.816 40.333 38.460 0.095 0.000 1.245 318 Y HN 0.643 nan 8.280 nan 0.000 0.455 319 Y N 3.024 123.445 120.300 0.201 0.000 2.526 319 Y HA 0.175 4.723 4.550 -0.002 0.000 0.330 319 Y C -0.336 175.592 175.900 0.047 0.000 1.156 319 Y CA -0.249 57.871 58.100 0.034 0.000 1.419 319 Y CB 0.493 38.961 38.460 0.013 0.000 1.250 319 Y HN 0.561 nan 8.280 nan 0.000 0.540 320 D N 8.564 128.586 120.400 -0.631 0.000 2.414 320 D HA 0.304 4.943 4.640 -0.002 0.000 0.232 320 D C -2.229 173.491 176.300 -0.967 0.000 1.070 320 D CA -2.693 50.965 54.000 -0.569 0.000 0.839 320 D CB 1.969 42.607 40.800 -0.269 0.000 1.079 320 D HN 0.317 nan 8.370 nan 0.000 0.521 321 P HA -0.125 nan 4.420 nan 0.000 0.221 321 P C 1.091 178.256 177.300 -0.225 0.000 1.145 321 P CA 1.079 63.891 63.100 -0.481 0.000 0.795 321 P CB 0.246 31.855 31.700 -0.151 0.000 0.775 322 S N -2.867 112.697 115.700 -0.226 0.000 2.524 322 S HA 0.108 4.577 4.470 -0.002 0.000 0.216 322 S C 0.824 175.351 174.600 -0.121 0.000 0.987 322 S CA 0.063 58.186 58.200 -0.128 0.000 0.909 322 S CB -0.312 62.826 63.200 -0.103 0.000 0.781 322 S HN 0.032 nan 8.310 nan 0.000 0.521 323 K N 1.593 121.887 120.400 -0.176 0.000 2.118 323 K HA 0.397 4.716 4.320 -0.002 0.000 0.254 323 K C -1.243 175.291 176.600 -0.111 0.000 0.961 323 K CA -0.785 55.422 56.287 -0.133 0.000 0.876 323 K CB 0.749 33.164 32.500 -0.141 0.000 1.077 323 K HN 0.128 nan 8.250 nan 0.000 0.440 324 D N 1.726 122.075 120.400 -0.085 0.000 2.372 324 D HA 0.158 4.797 4.640 -0.002 0.000 0.243 324 D C -0.057 176.152 176.300 -0.151 0.000 1.121 324 D CA 0.007 53.953 54.000 -0.091 0.000 0.898 324 D CB 0.713 41.464 40.800 -0.082 0.000 1.202 324 D HN 0.183 nan 8.370 nan 0.000 0.428 325 L N 1.961 123.061 121.223 -0.204 0.000 2.343 325 L HA 0.482 4.821 4.340 -0.002 0.000 0.275 325 L C 0.112 176.739 176.870 -0.405 0.000 1.056 325 L CA -0.582 54.056 54.840 -0.335 0.000 0.804 325 L CB 0.930 42.740 42.059 -0.415 0.000 1.203 325 L HN 0.169 nan 8.230 nan 0.000 0.440 326 I N 1.592 121.823 120.570 -0.565 0.000 2.740 326 I HA 0.726 4.895 4.170 -0.002 0.000 0.303 326 I C -0.409 175.247 176.117 -0.769 0.000 1.044 326 I CA -0.555 60.340 61.300 -0.676 0.000 1.064 326 I CB 2.175 39.735 38.000 -0.734 0.000 1.249 326 I HN 0.601 nan 8.210 nan 0.000 0.433 327 A N 4.109 126.532 122.820 -0.661 0.000 2.359 327 A HA 0.718 5.037 4.320 -0.002 0.000 0.303 327 A C -1.003 176.446 177.584 -0.225 0.000 1.066 327 A CA -0.497 51.247 52.037 -0.489 0.000 0.730 327 A CB 1.155 19.674 19.000 -0.803 0.000 1.211 327 A HN 0.725 nan 8.150 nan 0.000 0.439 328 E N 1.440 121.625 120.200 -0.026 0.000 2.212 328 E HA 0.649 4.998 4.350 -0.002 0.000 0.268 328 E C -1.227 175.463 176.600 0.150 0.000 0.902 328 E CA -0.499 55.947 56.400 0.077 0.000 0.779 328 E CB 2.249 32.034 29.700 0.142 0.000 1.172 328 E HN 0.628 nan 8.360 nan 0.000 0.409 329 I N 2.200 122.867 120.570 0.161 0.000 2.545 329 I HA 0.265 4.433 4.170 -0.002 0.000 0.292 329 I C -0.848 175.400 176.117 0.219 0.000 1.040 329 I CA -0.910 60.529 61.300 0.232 0.000 1.068 329 I CB 1.936 40.076 38.000 0.234 0.000 1.251 329 I HN 0.324 nan 8.210 nan 0.000 0.424 330 Q N 4.263 124.202 119.800 0.231 0.000 2.353 330 Q HA 0.401 4.740 4.340 -0.002 0.000 0.268 330 Q C -0.754 175.287 176.000 0.070 0.000 1.045 330 Q CA -0.821 55.061 55.803 0.132 0.000 0.811 330 Q CB 2.534 31.317 28.738 0.075 0.000 1.305 330 Q HN 0.343 nan 8.270 nan 0.000 0.447 331 K N 2.081 122.380 120.400 -0.168 0.000 2.316 331 K HA 0.089 4.408 4.320 -0.002 0.000 0.289 331 K C 0.086 176.396 176.600 -0.483 0.000 1.070 331 K CA -0.016 55.821 56.287 -0.749 0.000 0.928 331 K CB 0.624 32.708 32.500 -0.693 0.000 1.039 331 K HN 0.579 nan 8.250 nan 0.000 0.480 332 Q N 2.350 121.858 119.800 -0.486 0.000 2.339 332 Q HA 0.148 4.486 4.340 -0.002 0.000 0.205 332 Q C 0.641 176.490 176.000 -0.251 0.000 0.925 332 Q CA 0.723 56.370 55.803 -0.261 0.000 0.898 332 Q CB 0.882 29.537 28.738 -0.139 0.000 1.013 332 Q HN 0.967 nan 8.270 nan 0.000 0.504 333 G N 0.593 109.188 108.800 -0.342 0.000 2.440 333 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.684 333 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.684 333 G C -0.877 173.930 174.900 -0.154 0.000 1.309 333 G CA -0.414 44.553 45.100 -0.223 0.000 0.931 333 G HN 0.093 nan 8.290 nan 0.000 0.612 334 Q N -1.728 118.020 119.800 -0.087 0.000 2.480 334 Q HA -0.035 4.304 4.340 -0.002 0.000 0.265 334 Q C 1.920 177.918 176.000 -0.003 0.000 1.072 334 Q CA 2.994 58.775 55.803 -0.037 0.000 1.018 334 Q CB -1.590 27.127 28.738 -0.035 0.000 1.433 334 Q HN 2.836 nan 8.270 nan 0.000 0.513 335 G N -1.411 107.406 108.800 0.027 0.000 2.148 335 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.254 335 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.254 335 G C -0.128 174.912 174.900 0.234 0.000 0.981 335 G CA 0.391 45.600 45.100 0.181 0.000 0.670 335 G HN 0.390 nan 8.290 nan 0.000 0.528 336 Q N -1.253 118.556 119.800 0.016 0.000 2.256 336 Q HA 0.678 5.017 4.340 -0.002 0.000 0.257 336 Q C -0.734 175.175 176.000 -0.151 0.000 0.936 336 Q CA -0.567 55.268 55.803 0.053 0.000 0.903 336 Q CB 1.227 29.955 28.738 -0.017 0.000 1.263 336 Q HN 0.394 nan 8.270 nan 0.000 0.440 337 W N 0.640 122.021 121.300 0.135 0.000 3.022 337 W HA 0.484 5.143 4.660 -0.002 0.000 0.335 337 W C -0.507 176.119 176.519 0.179 0.000 1.133 337 W CA -0.691 56.752 57.345 0.164 0.000 1.219 337 W CB 1.559 31.153 29.460 0.223 0.000 1.409 337 W HN 0.540 nan 8.180 nan 0.000 0.507 338 T N -0.475 114.277 114.554 0.331 0.000 2.950 338 T HA 0.860 5.209 4.350 -0.002 0.000 0.288 338 T C -1.135 173.723 174.700 0.264 0.000 1.035 338 T CA -0.643 61.583 62.100 0.211 0.000 1.028 338 T CB 1.949 70.878 68.868 0.102 0.000 1.109 338 T HN 0.532 nan 8.240 nan 0.000 0.514 339 Y N -1.159 119.168 120.300 0.045 0.000 2.609 339 Y HA 0.771 5.320 4.550 -0.002 0.000 0.336 339 Y C -1.667 174.192 175.900 -0.068 0.000 1.129 339 Y CA -1.405 56.696 58.100 0.003 0.000 1.040 339 Y CB 1.284 39.788 38.460 0.073 0.000 1.310 339 Y HN 0.667 nan 8.280 nan 0.000 0.460 340 Q N 2.397 122.276 119.800 0.131 0.000 2.389 340 Q HA 0.735 5.074 4.340 -0.002 0.000 0.277 340 Q C -1.492 174.616 176.000 0.181 0.000 1.082 340 Q CA -0.649 55.208 55.803 0.090 0.000 0.810 340 Q CB 3.384 32.140 28.738 0.031 0.000 1.374 340 Q HN 0.728 nan 8.270 nan 0.000 0.422 341 I N 2.642 123.309 120.570 0.162 0.000 2.498 341 I HA 0.642 4.811 4.170 -0.002 0.000 0.290 341 I C -1.104 175.020 176.117 0.011 0.000 1.032 341 I CA -1.081 60.199 61.300 -0.035 0.000 1.073 341 I CB 1.094 39.115 38.000 0.034 0.000 1.251 341 I HN 0.726 nan 8.210 nan 0.000 0.426 342 Y N 2.715 122.943 120.300 -0.121 0.000 2.713 342 Y HA 0.398 4.947 4.550 -0.002 0.000 0.335 342 Y C -0.299 175.511 175.900 -0.149 0.000 1.222 342 Y CA -0.933 57.099 58.100 -0.113 0.000 1.061 342 Y CB 1.082 39.520 38.460 -0.038 0.000 1.314 342 Y HN 0.483 nan 8.280 nan 0.000 0.453 343 Q N -0.016 119.853 119.800 0.115 0.000 2.402 343 Q HA 0.271 4.610 4.340 -0.002 0.000 0.231 343 Q C -0.713 175.392 176.000 0.176 0.000 0.888 343 Q CA 0.296 56.120 55.803 0.034 0.000 0.938 343 Q CB 1.213 29.915 28.738 -0.060 0.000 1.086 343 Q HN 0.575 nan 8.270 nan 0.000 0.543 344 E N 1.643 121.977 120.200 0.224 0.000 2.224 344 E HA 0.348 4.697 4.350 -0.002 0.000 0.265 344 E C -2.691 173.840 176.600 -0.115 0.000 0.878 344 E CA -2.420 54.028 56.400 0.080 0.000 0.759 344 E CB 1.883 31.591 29.700 0.013 0.000 1.164 344 E HN -0.120 nan 8.360 nan 0.000 0.414 345 P HA -0.060 nan 4.420 nan 0.000 0.263 345 P C 0.002 177.021 177.300 -0.467 0.000 1.175 345 P CA 0.809 63.452 63.100 -0.763 0.000 0.761 345 P CB -0.015 31.348 31.700 -0.562 0.000 0.794 346 F N -0.774 118.916 119.950 -0.433 0.000 2.666 346 F HA -0.296 4.230 4.527 -0.002 0.000 0.458 346 F C 0.763 176.452 175.800 -0.184 0.000 0.561 346 F CA 0.575 58.466 58.000 -0.183 0.000 1.129 346 F CB -1.074 37.863 39.000 -0.105 0.000 1.751 346 F HN 0.325 nan 8.300 nan 0.000 0.275 347 K N 1.837 122.231 120.400 -0.011 0.000 2.333 347 K HA 0.174 4.493 4.320 -0.002 0.000 0.241 347 K C -0.349 176.293 176.600 0.070 0.000 1.193 347 K CA -0.252 56.038 56.287 0.006 0.000 1.142 347 K CB 0.028 32.531 32.500 0.006 0.000 1.731 347 K HN 0.057 nan 8.250 nan 0.000 0.344 348 N N 2.071 120.819 118.700 0.080 0.000 2.452 348 N HA -0.019 4.720 4.740 -0.002 0.000 0.266 348 N C 0.561 176.146 175.510 0.126 0.000 1.175 348 N CA -0.070 53.073 53.050 0.154 0.000 0.945 348 N CB 0.847 39.416 38.487 0.137 0.000 1.063 348 N HN 0.190 nan 8.380 nan 0.000 0.472 349 L N 1.860 123.174 121.223 0.151 0.000 2.341 349 L HA 0.176 4.515 4.340 -0.002 0.000 0.214 349 L C 0.824 177.859 176.870 0.274 0.000 1.115 349 L CA 1.239 56.194 54.840 0.192 0.000 0.820 349 L CB -0.734 41.408 42.059 0.138 0.000 0.944 349 L HN 0.604 nan 8.230 nan 0.000 0.452 350 K N -1.407 119.138 120.400 0.242 0.000 2.587 350 K HA 0.453 4.772 4.320 -0.002 0.000 0.276 350 K C -1.249 175.426 176.600 0.125 0.000 0.956 350 K CA -0.339 56.077 56.287 0.215 0.000 0.857 350 K CB 1.653 34.337 32.500 0.307 0.000 1.431 350 K HN -0.063 nan 8.250 nan 0.000 0.420 351 T N -0.803 113.758 114.554 0.011 0.000 2.883 351 T HA 0.896 5.245 4.350 -0.002 0.000 0.301 351 T C -0.197 174.268 174.700 -0.392 0.000 1.158 351 T CA -0.248 61.734 62.100 -0.197 0.000 1.007 351 T CB 1.907 70.738 68.868 -0.062 0.000 1.186 351 T HN 0.865 nan 8.240 nan 0.000 0.499 352 G N 0.583 108.878 108.800 -0.841 0.000 2.490 352 G HA2 0.693 4.652 3.960 -0.002 0.000 0.308 352 G HA3 0.693 4.652 3.960 -0.002 0.000 0.308 352 G C -2.067 172.508 174.900 -0.542 0.000 1.286 352 G CA -0.854 43.849 45.100 -0.662 0.000 0.825 352 G HN 1.038 nan 8.290 nan 0.000 0.479 353 K N -1.688 118.671 120.400 -0.068 0.000 2.533 353 K HA 0.730 5.049 4.320 -0.002 0.000 0.272 353 K C -2.124 174.700 176.600 0.373 0.000 0.985 353 K CA -1.095 55.302 56.287 0.183 0.000 0.876 353 K CB 2.697 35.269 32.500 0.119 0.000 1.452 353 K HN 0.785 nan 8.250 nan 0.000 0.439 354 Y N 0.416 120.894 120.300 0.297 0.000 2.442 354 Y HA 0.667 5.216 4.550 -0.002 0.000 0.344 354 Y C -1.905 174.141 175.900 0.243 0.000 0.976 354 Y CA -0.494 57.740 58.100 0.222 0.000 1.040 354 Y CB 2.355 40.901 38.460 0.143 0.000 1.228 354 Y HN 0.951 nan 8.280 nan 0.000 0.451 355 A N 6.484 128.891 122.820 -0.687 0.000 2.386 355 A HA 0.710 5.029 4.320 -0.002 0.000 0.311 355 A C -0.827 176.357 177.584 -0.666 0.000 1.068 355 A CA -1.145 50.645 52.037 -0.411 0.000 0.743 355 A CB 1.124 20.022 19.000 -0.169 0.000 1.258 355 A HN 0.989 nan 8.150 nan 0.000 0.429 362 T N 1.532 116.023 114.554 -0.105 0.000 2.879 362 T HA 0.404 4.753 4.350 -0.002 0.000 0.290 362 T C 0.287 174.951 174.700 -0.061 0.000 0.993 362 T CA -0.879 61.142 62.100 -0.133 0.000 0.975 362 T CB 1.999 70.799 68.868 -0.113 0.000 0.981 362 T HN 0.646 nan 8.240 nan 0.000 0.439 363 N N 1.071 119.707 118.700 -0.106 0.000 2.476 363 N HA 0.364 5.103 4.740 -0.002 0.000 0.287 363 N C 0.248 175.744 175.510 -0.024 0.000 1.262 363 N CA -0.852 52.161 53.050 -0.062 0.000 0.980 363 N CB 0.502 38.919 38.487 -0.117 0.000 1.163 363 N HN 0.306 nan 8.380 nan 0.000 0.592 364 D N -0.558 119.882 120.400 0.066 0.000 2.117 364 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 364 D C 1.880 178.216 176.300 0.060 0.000 0.982 364 D CA 0.952 55.092 54.000 0.233 0.000 0.828 364 D CB -0.481 40.518 40.800 0.332 0.000 0.967 364 D HN 0.292 nan 8.370 nan 0.000 0.464 365 V N 1.323 121.231 119.914 -0.011 0.000 2.332 365 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 365 V C 2.506 178.451 176.094 -0.247 0.000 1.055 365 V CA 1.860 64.159 62.300 -0.003 0.000 1.038 365 V CB -0.518 31.349 31.823 0.072 0.000 0.651 365 V HN 0.180 nan 8.190 nan 0.000 0.450 366 K N -0.116 119.909 120.400 -0.625 0.000 2.026 366 K HA -0.248 4.071 4.320 -0.002 0.000 0.208 366 K C 2.240 178.573 176.600 -0.445 0.000 1.048 366 K CA 1.879 57.610 56.287 -0.927 0.000 0.929 366 K CB -0.193 31.720 32.500 -0.977 0.000 0.713 366 K HN 0.519 nan 8.250 nan 0.000 0.439 367 Q N 0.108 119.709 119.800 -0.332 0.000 2.119 367 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 367 Q C 2.099 177.642 176.000 -0.761 0.000 0.972 367 Q CA 1.190 56.793 55.803 -0.333 0.000 0.847 367 Q CB -0.074 28.624 28.738 -0.066 0.000 0.903 367 Q HN 0.274 nan 8.270 nan 0.000 0.433 368 L N 0.161 120.921 121.223 -0.773 0.000 2.093 368 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 368 L C 2.000 178.653 176.870 -0.362 0.000 1.085 368 L CA 1.855 56.218 54.840 -0.796 0.000 0.755 368 L CB -0.655 41.103 42.059 -0.501 0.000 0.904 368 L HN 0.058 nan 8.230 nan 0.000 0.435 369 T N -0.330 114.174 114.554 -0.083 0.000 2.821 369 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 369 T C 1.629 176.224 174.700 -0.175 0.000 1.046 369 T CA 1.664 63.846 62.100 0.137 0.000 1.139 369 T CB -0.159 68.841 68.868 0.220 0.000 0.871 369 T HN 0.502 nan 8.240 nan 0.000 0.454 370 E N 1.149 121.117 120.200 -0.387 0.000 2.107 370 E HA 0.018 4.366 4.350 -0.002 0.000 0.191 370 E C 2.541 178.659 176.600 -0.804 0.000 0.982 370 E CA 0.870 56.953 56.400 -0.529 0.000 0.809 370 E CB -0.162 29.262 29.700 -0.459 0.000 0.756 370 E HN 0.467 nan 8.360 nan 0.000 0.459 371 A N 1.171 123.351 122.820 -1.067 0.000 1.897 371 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 371 A C 2.513 179.794 177.584 -0.505 0.000 1.181 371 A CA 0.823 52.321 52.037 -0.898 0.000 0.620 371 A CB -0.589 17.965 19.000 -0.745 0.000 0.821 371 A HN 0.095 nan 8.150 nan 0.000 0.443 372 V N 0.074 119.706 119.914 -0.470 0.000 2.332 372 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 372 V C 2.672 178.619 176.094 -0.246 0.000 1.055 372 V CA 2.430 64.411 62.300 -0.532 0.000 1.038 372 V CB -0.874 30.673 31.823 -0.461 0.000 0.651 372 V HN 0.657 nan 8.190 nan 0.000 0.450 373 Q N -0.369 119.313 119.800 -0.196 0.000 2.083 373 Q HA -0.209 4.130 4.340 -0.002 0.000 0.198 373 Q C 2.410 178.450 176.000 0.066 0.000 0.969 373 Q CA 1.644 57.429 55.803 -0.030 0.000 0.838 373 Q CB -0.256 28.259 28.738 -0.372 0.000 0.900 373 Q HN 0.606 nan 8.270 nan 0.000 0.436 374 K N 1.122 121.468 120.400 -0.090 0.000 2.057 374 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 374 K C 1.870 178.408 176.600 -0.102 0.000 1.049 374 K CA 1.306 57.570 56.287 -0.038 0.000 0.931 374 K CB -0.101 32.372 32.500 -0.045 0.000 0.714 374 K HN 0.144 nan 8.250 nan 0.000 0.440 375 I N 1.122 121.578 120.570 -0.190 0.000 2.315 375 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 375 I C 2.225 178.302 176.117 -0.066 0.000 1.117 375 I CA 1.269 62.421 61.300 -0.247 0.000 1.404 375 I CB -0.331 37.471 38.000 -0.329 0.000 1.071 375 I HN 0.196 nan 8.210 nan 0.000 0.419 376 T N -0.435 114.160 114.554 0.068 0.000 2.746 376 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 376 T C 2.075 176.655 174.700 -0.199 0.000 1.039 376 T CA 2.147 64.209 62.100 -0.063 0.000 1.142 376 T CB -0.460 68.303 68.868 -0.175 0.000 0.866 376 T HN 0.538 nan 8.240 nan 0.000 0.444 377 T N 1.017 115.575 114.554 0.007 0.000 2.867 377 T HA -0.062 4.286 4.350 -0.002 0.000 0.268 377 T C 1.735 176.450 174.700 0.025 0.000 1.057 377 T CA 1.289 63.466 62.100 0.128 0.000 1.136 377 T CB -0.281 68.868 68.868 0.469 0.000 0.874 377 T HN 0.481 nan 8.240 nan 0.000 0.466 378 E N 0.637 120.761 120.200 -0.127 0.000 2.152 378 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 378 E C 2.426 178.878 176.600 -0.245 0.000 0.983 378 E CA 1.049 57.257 56.400 -0.321 0.000 0.818 378 E CB -0.201 29.057 29.700 -0.737 0.000 0.758 378 E HN 0.588 nan 8.360 nan 0.000 0.467 379 S N 0.814 116.399 115.700 -0.192 0.000 2.368 379 S HA -0.135 4.333 4.470 -0.002 0.000 0.225 379 S C 2.012 176.475 174.600 -0.228 0.000 1.030 379 S CA 0.756 58.902 58.200 -0.090 0.000 0.999 379 S CB -0.151 63.047 63.200 -0.002 0.000 0.844 379 S HN 0.160 nan 8.310 nan 0.000 0.459 380 I N 0.977 121.335 120.570 -0.354 0.000 2.286 380 I HA -0.115 4.054 4.170 -0.002 0.000 0.248 380 I C 2.320 178.204 176.117 -0.388 0.000 1.115 380 I CA 0.886 61.871 61.300 -0.526 0.000 1.392 380 I CB -0.237 37.337 38.000 -0.709 0.000 1.065 380 I HN 0.207 nan 8.210 nan 0.000 0.418 381 V N 0.795 120.553 119.914 -0.261 0.000 2.379 381 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 381 V C 2.185 178.194 176.094 -0.141 0.000 1.044 381 V CA 1.811 64.044 62.300 -0.112 0.000 1.036 381 V CB -0.263 31.628 31.823 0.114 0.000 0.664 381 V HN 0.307 nan 8.190 nan 0.000 0.453 382 I N -1.542 118.785 120.570 -0.405 0.000 2.233 382 I HA -0.166 4.002 4.170 -0.002 0.000 0.243 382 I C 2.023 177.509 176.117 -1.051 0.000 1.093 382 I CA 1.558 62.373 61.300 -0.808 0.000 1.380 382 I CB -0.266 36.871 38.000 -1.438 0.000 1.067 382 I HN 0.368 nan 8.210 nan 0.000 0.413 383 W N 0.024 120.952 121.300 -0.619 0.000 2.871 383 W HA 0.413 5.072 4.660 -0.002 0.000 0.340 383 W C 1.419 177.295 176.519 -1.072 0.000 1.058 383 W CA 0.510 57.308 57.345 -0.911 0.000 1.633 383 W CB -0.288 28.605 29.460 -0.945 0.000 1.067 383 W HN 0.314 nan 8.180 nan 0.000 0.554 384 G N 2.509 110.772 108.800 -0.896 0.000 2.153 384 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.252 384 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.252 384 G C 0.182 174.991 174.900 -0.153 0.000 0.994 384 G CA 0.972 45.831 45.100 -0.402 0.000 0.698 384 G HN 0.314 nan 8.290 nan 0.000 0.521 385 K N -0.722 119.542 120.400 -0.227 0.000 2.532 385 K HA 0.700 5.019 4.320 -0.002 0.000 0.265 385 K C -0.187 176.279 176.600 -0.223 0.000 0.948 385 K CA -0.204 56.003 56.287 -0.132 0.000 0.842 385 K CB 1.401 33.931 32.500 0.049 0.000 1.392 385 K HN 0.472 nan 8.250 nan 0.000 0.436 386 T N -0.260 114.174 114.554 -0.200 0.000 2.909 386 T HA 0.500 4.849 4.350 -0.002 0.000 0.286 386 T C -2.153 172.431 174.700 -0.194 0.000 1.002 386 T CA -1.455 60.506 62.100 -0.231 0.000 1.074 386 T CB 1.052 69.783 68.868 -0.229 0.000 0.984 386 T HN 0.462 nan 8.240 nan 0.000 0.495 387 P HA 0.401 nan 4.420 nan 0.000 0.278 387 P C -1.112 175.916 177.300 -0.453 0.000 1.266 387 P CA -0.805 62.025 63.100 -0.450 0.000 0.807 387 P CB 0.686 31.969 31.700 -0.695 0.000 1.094 388 K N 0.701 120.841 120.400 -0.433 0.000 2.293 388 K HA 0.414 4.733 4.320 -0.002 0.000 0.267 388 K C -1.263 175.117 176.600 -0.367 0.000 1.010 388 K CA -0.302 55.824 56.287 -0.269 0.000 0.875 388 K CB -0.220 32.175 32.500 -0.176 0.000 1.106 388 K HN 0.124 nan 8.250 nan 0.000 0.450 389 F N 2.812 122.688 119.950 -0.125 0.000 2.389 389 F HA 0.333 4.859 4.527 -0.002 0.000 0.337 389 F C 0.643 176.325 175.800 -0.197 0.000 1.112 389 F CA -0.082 57.830 58.000 -0.147 0.000 1.192 389 F CB 1.256 40.190 39.000 -0.110 0.000 1.185 389 F HN 0.295 nan 8.300 nan 0.000 0.552 390 K N 4.886 125.274 120.400 -0.021 0.000 2.464 390 K HA 0.432 4.751 4.320 -0.002 0.000 0.252 390 K C -1.237 175.313 176.600 -0.084 0.000 1.000 390 K CA -0.379 55.859 56.287 -0.082 0.000 0.951 390 K CB 1.221 33.698 32.500 -0.039 0.000 1.183 390 K HN 0.497 nan 8.250 nan 0.000 0.445 391 L N 5.003 126.085 121.223 -0.236 0.000 2.282 391 L HA 0.326 4.665 4.340 -0.002 0.000 0.288 391 L C -1.864 174.960 176.870 -0.076 0.000 1.033 391 L CA -2.079 52.604 54.840 -0.261 0.000 0.807 391 L CB 1.294 42.953 42.059 -0.667 0.000 1.209 391 L HN 0.320 nan 8.230 nan 0.000 0.423 392 P HA 0.217 nan 4.420 nan 0.000 0.230 392 P C -0.501 176.868 177.300 0.114 0.000 1.791 392 P CA 0.474 63.625 63.100 0.085 0.000 1.020 392 P CB 0.474 32.245 31.700 0.117 0.000 1.977 393 I N -0.917 119.730 120.570 0.128 0.000 3.263 393 I HA 0.267 4.436 4.170 -0.002 0.000 0.314 393 I C -1.172 175.026 176.117 0.135 0.000 1.269 393 I CA -1.254 60.135 61.300 0.148 0.000 0.942 393 I CB 2.994 41.094 38.000 0.165 0.000 1.305 393 I HN -0.147 nan 8.210 nan 0.000 0.474 394 Q N 2.946 122.787 119.800 0.069 0.000 2.256 394 Q HA 0.178 4.517 4.340 -0.002 0.000 0.254 394 Q C 0.509 176.357 176.000 -0.253 0.000 0.916 394 Q CA -0.169 55.608 55.803 -0.043 0.000 0.932 394 Q CB 1.837 30.593 28.738 0.030 0.000 1.207 394 Q HN 0.562 nan 8.270 nan 0.000 0.426 395 K N 2.981 122.989 120.400 -0.652 0.000 2.059 395 K HA -0.282 4.037 4.320 -0.002 0.000 0.212 395 K C 0.970 177.370 176.600 -0.334 0.000 1.050 395 K CA 2.359 57.989 56.287 -1.095 0.000 0.927 395 K CB 0.280 32.287 32.500 -0.821 0.000 0.714 395 K HN 0.555 nan 8.250 nan 0.000 0.447 396 E N -0.072 120.073 120.200 -0.091 0.000 2.051 396 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 396 E C 2.047 178.715 176.600 0.114 0.000 0.991 396 E CA 1.955 58.416 56.400 0.102 0.000 0.799 396 E CB -0.596 29.205 29.700 0.168 0.000 0.748 396 E HN 0.333 nan 8.360 nan 0.000 0.449 397 T N 0.966 115.618 114.554 0.164 0.000 2.607 397 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 397 T C 1.347 176.254 174.700 0.344 0.000 1.049 397 T CA 1.509 63.807 62.100 0.329 0.000 1.162 397 T CB -0.633 68.409 68.868 0.290 0.000 0.863 397 T HN 0.414 nan 8.240 nan 0.000 0.424 398 W N 1.850 123.175 121.300 0.042 0.000 2.333 398 W HA -0.206 4.453 4.660 -0.001 0.000 0.316 398 W C 2.129 178.663 176.519 0.026 0.000 1.215 398 W CA 1.719 59.075 57.345 0.018 0.000 1.278 398 W CB -0.361 29.047 29.460 -0.087 0.000 1.154 398 W HN 0.333 nan 8.180 nan 0.000 0.486 399 E N -0.328 119.805 120.200 -0.112 0.000 2.058 399 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 399 E C 2.341 178.434 176.600 -0.844 0.000 0.997 399 E CA 2.998 59.092 56.400 -0.510 0.000 0.801 399 E CB -0.630 28.569 29.700 -0.835 0.000 0.746 399 E HN 0.225 nan 8.360 nan 0.000 0.450 400 T N -1.939 112.222 114.554 -0.656 0.000 2.867 400 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 400 T C 1.366 175.546 174.700 -0.866 0.000 1.057 400 T CA 1.457 63.156 62.100 -0.667 0.000 1.136 400 T CB -0.239 68.313 68.868 -0.527 0.000 0.874 400 T HN 0.344 nan 8.240 nan 0.000 0.466 401 W N 0.284 121.438 121.300 -0.243 0.000 2.683 401 W HA 0.308 4.966 4.660 -0.002 0.000 0.267 401 W C 2.287 178.594 176.519 -0.354 0.000 1.243 401 W CA -0.500 56.715 57.345 -0.215 0.000 1.380 401 W CB -0.404 29.064 29.460 0.014 0.000 1.063 401 W HN 0.333 nan 8.180 nan 0.000 0.599 402 W N 0.902 121.850 121.300 -0.586 0.000 2.308 402 W HA -0.275 4.384 4.660 -0.001 0.000 0.301 402 W C 1.736 178.045 176.519 -0.350 0.000 1.220 402 W CA 2.049 58.947 57.345 -0.745 0.000 1.240 402 W CB -1.945 26.524 29.460 -1.651 0.000 1.142 402 W HN -0.060 nan 8.180 nan 0.000 0.521 403 T N 1.331 115.158 114.554 -1.211 0.000 2.881 403 T HA -0.222 4.127 4.350 -0.002 0.000 0.270 403 T C 1.621 176.042 174.700 -0.464 0.000 1.068 403 T CA 2.120 63.595 62.100 -1.043 0.000 1.131 403 T CB -0.284 67.894 68.868 -1.150 0.000 0.871 403 T HN 0.228 nan 8.240 nan 0.000 0.479 404 E N 0.077 119.977 120.200 -0.501 0.000 2.204 404 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 404 E C 1.220 177.415 176.600 -0.675 0.000 0.989 404 E CA 1.161 57.192 56.400 -0.615 0.000 0.824 404 E CB -0.185 29.006 29.700 -0.847 0.000 0.756 404 E HN 0.833 nan 8.360 nan 0.000 0.477 405 Y N -2.116 118.192 120.300 0.012 0.000 2.426 405 Y HA 0.176 4.725 4.550 -0.002 0.000 0.249 405 Y C 1.033 176.957 175.900 0.039 0.000 1.103 405 Y CA -1.117 56.992 58.100 0.014 0.000 1.256 405 Y CB -0.058 38.399 38.460 -0.005 0.000 1.208 405 Y HN -0.007 nan 8.280 nan 0.000 0.519 406 W N 4.616 125.921 121.300 0.008 0.000 2.257 406 W HA -0.009 4.650 4.660 -0.002 0.000 0.337 406 W C 0.296 176.777 176.519 -0.063 0.000 1.321 406 W CA 1.154 58.514 57.345 0.025 0.000 1.267 406 W CB 0.881 30.410 29.460 0.116 0.000 1.187 406 W HN 0.356 nan 8.180 nan 0.000 0.565 407 Q N 3.123 122.656 119.800 -0.445 0.000 2.171 407 Q HA 0.169 4.508 4.340 -0.002 0.000 0.250 407 Q C 0.535 176.255 176.000 -0.468 0.000 0.791 407 Q CA -0.150 55.452 55.803 -0.335 0.000 0.950 407 Q CB 0.606 29.146 28.738 -0.329 0.000 1.151 407 Q HN 0.397 nan 8.270 nan 0.000 0.480 408 A N 1.812 124.091 122.820 -0.903 0.000 2.386 408 A HA 0.257 4.576 4.320 -0.002 0.000 0.248 408 A C 1.208 178.558 177.584 -0.390 0.000 1.082 408 A CA 0.378 51.832 52.037 -0.972 0.000 0.789 408 A CB 0.333 18.117 19.000 -2.027 0.000 1.025 408 A HN 0.269 nan 8.150 nan 0.000 0.490 409 T N -1.305 112.999 114.554 -0.417 0.000 3.129 409 T HA 0.142 4.491 4.350 -0.002 0.000 0.251 409 T C 0.384 175.161 174.700 0.128 0.000 1.117 409 T CA 0.020 62.084 62.100 -0.059 0.000 1.034 409 T CB -0.424 68.425 68.868 -0.031 0.000 0.968 409 T HN 0.675 nan 8.240 nan 0.000 0.526 410 W N 0.581 122.103 121.300 0.370 0.000 2.671 410 W HA 0.772 5.431 4.660 -0.002 0.000 0.360 410 W C -1.236 175.559 176.519 0.460 0.000 1.128 410 W CA -1.899 55.653 57.345 0.346 0.000 1.184 410 W CB 0.748 30.403 29.460 0.325 0.000 1.415 410 W HN -0.121 nan 8.180 nan 0.000 0.604 411 I N 2.451 123.427 120.570 0.677 0.000 2.512 411 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 411 I C -2.208 173.969 176.117 0.099 0.000 1.069 411 I CA -2.154 59.318 61.300 0.287 0.000 1.056 411 I CB 2.178 40.042 38.000 -0.227 0.000 1.229 411 I HN -0.019 nan 8.210 nan 0.000 0.429 412 P HA 0.316 nan 4.420 nan 0.000 0.279 412 P C -0.710 176.382 177.300 -0.347 0.000 1.276 412 P CA -0.463 62.642 63.100 0.009 0.000 0.801 412 P CB 1.019 32.911 31.700 0.320 0.000 1.127 413 E N -0.308 119.764 120.200 -0.214 0.000 2.366 413 E HA 0.324 4.673 4.350 -0.002 0.000 0.266 413 E C -0.854 175.649 176.600 -0.161 0.000 1.051 413 E CA 0.112 56.315 56.400 -0.328 0.000 0.884 413 E CB 0.324 29.930 29.700 -0.156 0.000 1.006 413 E HN 0.365 nan 8.360 nan 0.000 0.417 414 W N 1.583 122.804 121.300 -0.132 0.000 3.042 414 W HA 0.564 5.223 4.660 -0.002 0.000 0.342 414 W C -1.179 175.083 176.519 -0.428 0.000 1.240 414 W CA -0.961 56.209 57.345 -0.290 0.000 1.166 414 W CB 0.328 29.502 29.460 -0.477 0.000 1.469 414 W HN 0.504 nan 8.180 nan 0.000 0.579 415 E N 0.139 120.130 120.200 -0.349 0.000 2.423 415 E HA 0.608 4.957 4.350 -0.002 0.000 0.280 415 E C -2.032 174.065 176.600 -0.838 0.000 1.030 415 E CA -0.897 55.216 56.400 -0.479 0.000 0.812 415 E CB 2.052 31.680 29.700 -0.119 0.000 1.313 415 E HN 0.297 nan 8.360 nan 0.000 0.456 416 F N 0.660 120.609 119.950 -0.002 0.000 2.450 416 F HA 0.617 5.143 4.527 -0.002 0.000 0.332 416 F C 0.360 176.154 175.800 -0.011 0.000 1.093 416 F CA -0.596 57.378 58.000 -0.044 0.000 1.003 416 F CB 2.012 40.989 39.000 -0.038 0.000 1.151 416 F HN 0.502 nan 8.300 nan 0.000 0.474 417 V N -0.675 119.306 119.914 0.112 0.000 3.165 417 V HA 0.624 4.742 4.120 -0.002 0.000 0.309 417 V C -1.358 174.780 176.094 0.073 0.000 1.267 417 V CA -1.016 61.330 62.300 0.076 0.000 1.067 417 V CB 2.472 34.316 31.823 0.036 0.000 1.082 417 V HN 0.712 nan 8.190 nan 0.000 0.451 418 N N 1.178 119.908 118.700 0.050 0.000 2.626 418 N HA 0.339 5.078 4.740 -0.002 0.000 0.249 418 N C -0.556 174.964 175.510 0.016 0.000 1.021 418 N CA -0.324 52.747 53.050 0.035 0.000 0.886 418 N CB 1.649 40.154 38.487 0.029 0.000 1.149 418 N HN 0.890 nan 8.380 nan 0.000 0.517 419 T N 2.915 117.477 114.554 0.013 0.000 2.867 419 T HA 0.025 4.374 4.350 -0.002 0.000 0.290 419 T C -2.128 172.548 174.700 -0.041 0.000 1.025 419 T CA -0.156 61.940 62.100 -0.005 0.000 1.146 419 T CB 0.038 68.901 68.868 -0.009 0.000 1.024 419 T HN 0.241 nan 8.240 nan 0.000 0.519 420 P HA 0.193 nan 4.420 nan 0.000 0.281 420 P C -1.545 175.641 177.300 -0.190 0.000 1.252 420 P CA -1.759 61.281 63.100 -0.102 0.000 0.778 420 P CB 0.506 32.152 31.700 -0.090 0.000 0.895 421 P HA -0.250 nan 4.420 nan 0.000 0.221 421 P C 1.427 178.465 177.300 -0.435 0.000 1.160 421 P CA 1.786 64.738 63.100 -0.246 0.000 0.933 421 P CB -0.061 31.521 31.700 -0.197 0.000 0.793 422 L N -0.954 119.874 121.223 -0.659 0.000 1.955 422 L HA -0.166 4.173 4.340 -0.002 0.000 0.213 422 L C 2.795 178.748 176.870 -1.529 0.000 1.072 422 L CA 1.626 55.613 54.840 -1.421 0.000 0.755 422 L CB -1.699 39.185 42.059 -1.959 0.000 0.888 422 L HN -0.168 nan 8.230 nan 0.000 0.432 423 V N 0.503 119.830 119.914 -0.978 0.000 2.285 423 V HA -0.456 3.663 4.120 -0.002 0.000 0.260 423 V C 2.680 178.621 176.094 -0.255 0.000 1.089 423 V CA 2.708 64.752 62.300 -0.426 0.000 1.082 423 V CB -0.839 30.928 31.823 -0.093 0.000 0.681 423 V HN 0.545 nan 8.190 nan 0.000 0.452 424 K N 0.333 120.586 120.400 -0.245 0.000 2.026 424 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 424 K C 2.179 178.704 176.600 -0.124 0.000 1.048 424 K CA 2.193 58.412 56.287 -0.113 0.000 0.929 424 K CB -0.280 32.142 32.500 -0.130 0.000 0.713 424 K HN 0.627 nan 8.250 nan 0.000 0.439 425 L N -1.660 119.394 121.223 -0.282 0.000 2.027 425 L HA -0.036 4.303 4.340 -0.002 0.000 0.206 425 L C 2.091 178.930 176.870 -0.052 0.000 1.074 425 L CA 0.789 55.523 54.840 -0.178 0.000 0.745 425 L CB -1.169 40.749 42.059 -0.234 0.000 0.898 425 L HN 0.116 nan 8.230 nan 0.000 0.433 426 W N -0.059 121.035 121.300 -0.344 0.000 2.389 426 W HA -0.157 4.502 4.660 -0.002 0.000 0.267 426 W C 1.801 178.038 176.519 -0.469 0.000 1.219 426 W CA 0.667 57.658 57.345 -0.589 0.000 1.189 426 W CB -1.032 27.393 29.460 -1.725 0.000 1.129 426 W HN 0.292 nan 8.180 nan 0.000 0.581 427 Y N -0.869 119.481 120.300 0.082 0.000 2.481 427 Y HA 0.146 4.695 4.550 -0.002 0.000 0.247 427 Y C 1.696 177.658 175.900 0.104 0.000 1.151 427 Y CA -0.475 57.709 58.100 0.140 0.000 1.238 427 Y CB -0.626 37.897 38.460 0.106 0.000 1.179 427 Y HN -0.231 nan 8.280 nan 0.000 0.524 428 Q N 0.000 119.910 119.800 0.184 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 428 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481