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 3meg_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKNKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXXYELH 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 WYQL 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 0.000 176.647 176.600 0.079 0.000 1.382 6 E CA 0.000 56.439 56.400 0.066 0.000 0.976 6 E CB 0.000 29.735 29.700 0.058 0.000 0.812 7 T N -0.340 114.259 114.554 0.075 0.000 2.879 7 T HA 0.608 4.958 4.350 -0.001 0.000 0.290 7 T C -0.653 174.100 174.700 0.088 0.000 0.993 7 T CA -0.726 61.425 62.100 0.085 0.000 0.975 7 T CB 0.957 69.873 68.868 0.079 0.000 0.981 7 T HN 0.271 nan 8.240 nan 0.000 0.439 8 V N 6.275 126.251 119.914 0.103 0.000 2.479 8 V HA 0.306 4.425 4.120 -0.001 0.000 0.281 8 V C -1.708 174.461 176.094 0.125 0.000 1.031 8 V CA -1.463 60.910 62.300 0.122 0.000 1.038 8 V CB 0.359 32.280 31.823 0.163 0.000 0.981 8 V HN 0.807 nan 8.190 nan 0.000 0.478 9 P HA 0.143 nan 4.420 nan 0.000 0.265 9 P C -0.707 176.686 177.300 0.155 0.000 1.222 9 P CA 0.197 63.373 63.100 0.126 0.000 0.767 9 P CB 0.665 32.437 31.700 0.119 0.000 0.801 10 V N 4.729 124.674 119.914 0.052 0.000 2.581 10 V HA 0.604 4.723 4.120 -0.001 0.000 0.303 10 V C 0.452 176.597 176.094 0.084 0.000 1.041 10 V CA -0.576 61.619 62.300 -0.174 0.000 0.907 10 V CB 1.918 33.300 31.823 -0.735 0.000 0.994 10 V HN 0.591 nan 8.190 nan 0.000 0.442 11 K N 4.122 124.593 120.400 0.118 0.000 2.502 11 K HA 0.628 4.947 4.320 -0.001 0.000 0.257 11 K C -1.016 175.765 176.600 0.301 0.000 0.938 11 K CA -0.793 55.680 56.287 0.311 0.000 0.819 11 K CB 2.370 35.009 32.500 0.231 0.000 1.333 11 K HN 0.489 nan 8.250 nan 0.000 0.434 12 L N 1.219 122.597 121.223 0.259 0.000 2.367 12 L HA 0.127 4.467 4.340 -0.001 0.000 0.215 12 L C 0.838 177.773 176.870 0.107 0.000 1.197 12 L CA -0.092 54.813 54.840 0.108 0.000 0.836 12 L CB -0.047 41.925 42.059 -0.146 0.000 1.242 12 L HN 0.590 nan 8.230 nan 0.000 0.553 13 K N 0.742 121.180 120.400 0.064 0.000 2.154 13 K HA 0.244 4.564 4.320 -0.001 0.000 0.264 13 K C -2.208 174.416 176.600 0.040 0.000 1.008 13 K CA -1.558 54.763 56.287 0.056 0.000 0.937 13 K CB 0.244 32.768 32.500 0.041 0.000 1.002 13 K HN 0.318 nan 8.250 nan 0.000 0.469 14 P HA -0.079 nan 4.420 nan 0.000 0.267 14 P C 0.628 177.945 177.300 0.027 0.000 1.200 14 P CA 0.555 63.676 63.100 0.035 0.000 0.772 14 P CB 0.727 32.446 31.700 0.031 0.000 0.855 15 G N 2.648 111.465 108.800 0.028 0.000 3.031 15 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.289 15 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.289 15 G C 0.348 175.261 174.900 0.022 0.000 1.393 15 G CA 0.355 45.470 45.100 0.026 0.000 1.010 15 G HN 0.812 nan 8.290 nan 0.000 0.579 16 M N 1.374 120.983 119.600 0.014 0.000 2.216 16 M HA 0.384 4.863 4.480 -0.001 0.000 0.328 16 M C -0.025 176.260 176.300 -0.024 0.000 1.062 16 M CA 0.943 56.245 55.300 0.004 0.000 1.012 16 M CB -0.047 32.553 32.600 -0.000 0.000 1.622 16 M HN 0.492 nan 8.290 nan 0.000 0.448 17 D N 1.113 121.511 120.400 -0.004 0.000 2.487 17 D HA 0.614 5.254 4.640 -0.001 0.000 0.262 17 D C 0.234 176.459 176.300 -0.126 0.000 1.130 17 D CA 0.093 54.098 54.000 0.009 0.000 1.038 17 D CB 1.418 42.311 40.800 0.154 0.000 1.142 17 D HN 0.788 nan 8.370 nan 0.000 0.575 18 G N -0.009 108.655 108.800 -0.228 0.000 2.750 18 G HA2 0.241 4.200 3.960 -0.001 0.000 0.250 18 G HA3 0.241 4.200 3.960 -0.001 0.000 0.250 18 G C -2.210 172.654 174.900 -0.060 0.000 1.230 18 G CA -0.654 44.111 45.100 -0.557 0.000 0.883 18 G HN 0.442 nan 8.290 nan 0.000 0.573 19 P HA 0.293 nan 4.420 nan 0.000 0.279 19 P C -1.062 176.376 177.300 0.229 0.000 1.239 19 P CA -0.253 62.916 63.100 0.115 0.000 0.789 19 P CB 1.200 32.961 31.700 0.101 0.000 0.933 20 K N 2.005 122.514 120.400 0.182 0.000 2.753 20 K HA 0.391 4.711 4.320 -0.001 0.000 0.185 20 K C -0.940 175.729 176.600 0.115 0.000 1.071 20 K CA -0.588 55.792 56.287 0.156 0.000 0.999 20 K CB 1.244 33.822 32.500 0.129 0.000 1.244 20 K HN 0.186 nan 8.250 nan 0.000 0.594 21 V N 3.224 123.203 119.914 0.107 0.000 2.435 21 V HA 0.227 4.346 4.120 -0.001 0.000 0.290 21 V C 0.248 176.380 176.094 0.064 0.000 1.030 21 V CA -0.991 61.369 62.300 0.100 0.000 0.881 21 V CB 1.326 33.215 31.823 0.110 0.000 0.983 21 V HN 0.564 nan 8.190 nan 0.000 0.445 22 K N 3.210 123.657 120.400 0.078 0.000 2.295 22 K HA 0.350 4.670 4.320 -0.001 0.000 0.270 22 K C -0.216 176.390 176.600 0.010 0.000 1.011 22 K CA -0.593 55.724 56.287 0.050 0.000 0.953 22 K CB 1.139 33.681 32.500 0.070 0.000 0.956 22 K HN 0.510 nan 8.250 nan 0.000 0.477 23 Q N 2.569 122.342 119.800 -0.045 0.000 2.337 23 Q HA 0.053 4.392 4.340 -0.001 0.000 0.270 23 Q C -0.991 175.003 176.000 -0.009 0.000 1.002 23 Q CA 0.011 55.722 55.803 -0.152 0.000 0.888 23 Q CB 0.458 29.137 28.738 -0.099 0.000 1.222 23 Q HN 0.525 nan 8.270 nan 0.000 0.400 24 W N 4.573 125.863 121.300 -0.017 0.000 2.170 24 W HA 0.301 4.960 4.660 -0.002 0.000 0.336 24 W C -2.035 174.440 176.519 -0.073 0.000 1.283 24 W CA -2.674 54.639 57.345 -0.054 0.000 1.224 24 W CB -0.953 28.444 29.460 -0.106 0.000 1.132 24 W HN 0.561 nan 8.180 nan 0.000 0.571 25 P HA 0.062 nan 4.420 nan 0.000 0.262 25 P C -0.181 177.128 177.300 0.015 0.000 1.182 25 P CA 0.519 63.642 63.100 0.040 0.000 0.761 25 P CB 0.473 32.171 31.700 -0.003 0.000 0.795 26 L N 1.760 122.973 121.223 -0.016 0.000 2.303 26 L HA 0.545 4.884 4.340 -0.001 0.000 0.266 26 L C 0.935 177.756 176.870 -0.082 0.000 1.011 26 L CA -0.889 53.923 54.840 -0.047 0.000 0.818 26 L CB 1.943 43.980 42.059 -0.037 0.000 1.326 26 L HN 0.312 nan 8.230 nan 0.000 0.435 27 T N -3.610 110.879 114.554 -0.108 0.000 2.882 27 T HA 0.104 4.453 4.350 -0.001 0.000 0.287 27 T C 0.843 175.478 174.700 -0.109 0.000 1.014 27 T CA -0.554 61.482 62.100 -0.106 0.000 1.049 27 T CB 1.524 70.328 68.868 -0.106 0.000 1.001 27 T HN 0.771 nan 8.240 nan 0.000 0.525 28 E N 0.700 120.849 120.200 -0.085 0.000 2.147 28 E HA -0.282 4.068 4.350 -0.001 0.000 0.199 28 E C 1.633 178.162 176.600 -0.118 0.000 1.005 28 E CA 1.912 58.263 56.400 -0.083 0.000 0.810 28 E CB -0.089 29.580 29.700 -0.052 0.000 0.736 28 E HN 0.848 nan 8.360 nan 0.000 0.460 29 E N 0.422 120.551 120.200 -0.118 0.000 2.038 29 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 29 E C 2.070 178.403 176.600 -0.444 0.000 1.000 29 E CA 1.585 57.884 56.400 -0.169 0.000 0.803 29 E CB -0.037 29.647 29.700 -0.028 0.000 0.750 29 E HN 0.058 nan 8.360 nan 0.000 0.448 30 K N 0.237 120.367 120.400 -0.451 0.000 2.155 30 K HA 0.025 4.344 4.320 -0.001 0.000 0.203 30 K C 1.910 178.271 176.600 -0.397 0.000 1.052 30 K CA 0.650 56.579 56.287 -0.596 0.000 0.948 30 K CB 0.020 32.315 32.500 -0.342 0.000 0.728 30 K HN 0.103 nan 8.250 nan 0.000 0.448 31 I N 0.765 121.185 120.570 -0.250 0.000 2.133 31 I HA -0.304 3.865 4.170 -0.001 0.000 0.238 31 I C 1.987 178.003 176.117 -0.169 0.000 1.074 31 I CA 1.225 62.428 61.300 -0.162 0.000 1.342 31 I CB -0.282 37.655 38.000 -0.105 0.000 1.053 31 I HN 0.097 nan 8.210 nan 0.000 0.404 32 K N 1.034 121.332 120.400 -0.170 0.000 2.071 32 K HA -0.300 4.019 4.320 -0.001 0.000 0.217 32 K C 2.221 178.705 176.600 -0.193 0.000 1.054 32 K CA 2.094 58.293 56.287 -0.146 0.000 0.937 32 K CB -0.493 31.932 32.500 -0.124 0.000 0.719 32 K HN 0.387 nan 8.250 nan 0.000 0.454 33 A N 1.376 123.974 122.820 -0.370 0.000 1.883 33 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 33 A C 2.194 179.635 177.584 -0.238 0.000 1.186 33 A CA 1.505 53.279 52.037 -0.438 0.000 0.624 33 A CB -0.701 17.643 19.000 -1.095 0.000 0.822 33 A HN 0.224 nan 8.150 nan 0.000 0.444 34 L N -0.564 120.523 121.223 -0.226 0.000 2.141 34 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 34 L C 2.445 179.289 176.870 -0.043 0.000 1.094 34 L CA 0.794 55.565 54.840 -0.116 0.000 0.763 34 L CB -0.365 41.639 42.059 -0.091 0.000 0.908 34 L HN 0.259 nan 8.230 nan 0.000 0.437 35 V N -0.161 119.729 119.914 -0.040 0.000 2.515 35 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 35 V C 2.284 178.377 176.094 -0.001 0.000 1.058 35 V CA 1.502 63.806 62.300 0.007 0.000 1.064 35 V CB -0.455 31.366 31.823 -0.003 0.000 0.675 35 V HN 0.494 nan 8.190 nan 0.000 0.461 36 E N 0.375 120.561 120.200 -0.024 0.000 1.999 36 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 36 E C 2.248 178.840 176.600 -0.014 0.000 0.995 36 E CA 1.499 57.892 56.400 -0.011 0.000 0.825 36 E CB -0.333 29.364 29.700 -0.005 0.000 0.777 36 E HN 0.429 nan 8.360 nan 0.000 0.459 37 I N 1.237 121.798 120.570 -0.015 0.000 2.188 37 I HA -0.419 3.751 4.170 -0.001 0.000 0.246 37 I C 2.583 178.670 176.117 -0.049 0.000 1.033 37 I CA 1.302 62.595 61.300 -0.012 0.000 1.307 37 I CB -0.512 37.480 38.000 -0.014 0.000 1.005 37 I HN 0.283 nan 8.210 nan 0.000 0.421 38 C N 0.109 119.361 119.300 -0.080 0.000 2.485 38 C HA -0.042 4.418 4.460 -0.001 0.000 0.277 38 C C 2.976 177.831 174.990 -0.226 0.000 1.376 38 C CA 1.267 60.159 59.018 -0.211 0.000 1.759 38 C CB -0.989 26.616 27.740 -0.226 0.000 1.970 38 C HN 0.650 nan 8.230 nan 0.000 0.509 39 T N -0.724 113.787 114.554 -0.072 0.000 3.023 39 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 39 T C 1.626 176.302 174.700 -0.040 0.000 1.093 39 T CA 1.382 63.467 62.100 -0.026 0.000 1.129 39 T CB -0.337 68.543 68.868 0.020 0.000 0.899 39 T HN 0.737 nan 8.240 nan 0.000 0.491 40 E N 1.224 121.400 120.200 -0.041 0.000 2.158 40 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 40 E C 2.085 178.661 176.600 -0.041 0.000 0.982 40 E CA 0.569 56.955 56.400 -0.024 0.000 0.823 40 E CB -0.286 29.414 29.700 -0.001 0.000 0.766 40 E HN 0.533 nan 8.360 nan 0.000 0.468 41 M N 0.778 120.326 119.600 -0.086 0.000 2.394 41 M HA -0.057 4.423 4.480 -0.001 0.000 0.264 41 M C 2.270 178.470 176.300 -0.167 0.000 1.073 41 M CA 1.261 56.487 55.300 -0.124 0.000 1.111 41 M CB -0.017 32.466 32.600 -0.194 0.000 1.401 41 M HN 0.190 nan 8.290 nan 0.000 0.448 42 E N 1.935 122.038 120.200 -0.161 0.000 2.166 42 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 42 E C 1.131 177.697 176.600 -0.057 0.000 0.967 42 E CA 0.440 56.764 56.400 -0.127 0.000 0.840 42 E CB 0.138 29.778 29.700 -0.100 0.000 0.795 42 E HN 0.490 nan 8.360 nan 0.000 0.470 43 K N 0.756 121.134 120.400 -0.038 0.000 2.968 43 K HA 0.075 4.395 4.320 -0.001 0.000 0.249 43 K C 0.260 176.849 176.600 -0.017 0.000 1.062 43 K CA 0.315 56.590 56.287 -0.019 0.000 1.215 43 K CB 0.275 32.770 32.500 -0.008 0.000 1.097 43 K HN 0.089 nan 8.250 nan 0.000 0.462 44 E N -0.519 119.663 120.200 -0.029 0.000 2.671 44 E HA 0.074 4.424 4.350 -0.001 0.000 0.204 44 E C 0.311 176.893 176.600 -0.031 0.000 0.940 44 E CA 0.078 56.468 56.400 -0.017 0.000 1.328 44 E CB 1.138 30.835 29.700 -0.004 0.000 1.214 44 E HN 0.540 nan 8.360 nan 0.000 0.624 45 G N 2.418 111.187 108.800 -0.051 0.000 2.153 45 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.252 45 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.252 45 G C 0.862 175.709 174.900 -0.089 0.000 0.994 45 G CA 1.074 46.141 45.100 -0.054 0.000 0.698 45 G HN 0.205 nan 8.290 nan 0.000 0.521 46 K N -0.533 119.775 120.400 -0.153 0.000 2.167 46 K HA 0.267 4.587 4.320 -0.001 0.000 0.203 46 K C 1.384 177.797 176.600 -0.312 0.000 1.052 46 K CA 1.369 57.505 56.287 -0.251 0.000 0.956 46 K CB 0.160 32.412 32.500 -0.413 0.000 0.735 46 K HN 0.825 nan 8.250 nan 0.000 0.451 47 I N -2.762 117.614 120.570 -0.323 0.000 2.730 47 I HA 0.381 4.550 4.170 -0.001 0.000 0.298 47 I C -1.114 174.910 176.117 -0.153 0.000 1.089 47 I CA -0.870 60.228 61.300 -0.337 0.000 1.041 47 I CB 2.620 40.295 38.000 -0.542 0.000 1.235 47 I HN -0.292 nan 8.210 nan 0.000 0.423 48 S N 3.123 118.795 115.700 -0.047 0.000 2.526 48 S HA 0.484 4.954 4.470 -0.001 0.000 0.293 48 S C -0.680 173.981 174.600 0.102 0.000 1.092 48 S CA -1.044 57.176 58.200 0.033 0.000 0.980 48 S CB 1.735 64.929 63.200 -0.011 0.000 1.048 48 S HN 0.525 nan 8.310 nan 0.000 0.483 49 K N 2.146 122.589 120.400 0.071 0.000 2.382 49 K HA 0.335 4.654 4.320 -0.001 0.000 0.275 49 K C -0.058 176.456 176.600 -0.143 0.000 1.009 49 K CA 0.133 56.337 56.287 -0.140 0.000 0.970 49 K CB 0.174 32.563 32.500 -0.184 0.000 0.934 49 K HN 0.656 nan 8.250 nan 0.000 0.479 50 I N -2.073 118.375 120.570 -0.204 0.000 3.002 50 I HA 0.575 4.744 4.170 -0.001 0.000 0.310 50 I C 0.211 176.238 176.117 -0.150 0.000 1.087 50 I CA -1.117 60.094 61.300 -0.148 0.000 1.017 50 I CB 2.002 39.923 38.000 -0.131 0.000 1.226 50 I HN 0.521 nan 8.210 nan 0.000 0.443 51 G N 1.504 110.234 108.800 -0.116 0.000 2.543 51 G HA2 0.516 4.475 3.960 -0.001 0.000 0.290 51 G HA3 0.516 4.475 3.960 -0.001 0.000 0.290 51 G C -1.822 173.013 174.900 -0.110 0.000 1.310 51 G CA -1.238 43.797 45.100 -0.108 0.000 1.025 51 G HN 0.605 nan 8.290 nan 0.000 0.502 52 P HA -0.040 nan 4.420 nan 0.000 0.233 52 P C 1.225 178.462 177.300 -0.105 0.000 1.167 52 P CA 0.736 63.777 63.100 -0.099 0.000 0.770 52 P CB 0.223 31.873 31.700 -0.084 0.000 0.837 53 E N -0.209 119.931 120.200 -0.100 0.000 2.515 53 E HA -0.107 4.242 4.350 -0.001 0.000 0.201 53 E C 0.039 176.558 176.600 -0.134 0.000 1.071 53 E CA 0.367 56.704 56.400 -0.104 0.000 0.880 53 E CB -0.774 28.875 29.700 -0.084 0.000 0.828 53 E HN 0.104 nan 8.360 nan 0.000 0.540 54 N N 1.935 120.549 118.700 -0.143 0.000 2.511 54 N HA 0.149 4.888 4.740 -0.001 0.000 0.249 54 N C -1.979 173.390 175.510 -0.236 0.000 0.971 54 N CA -2.164 50.781 53.050 -0.174 0.000 0.938 54 N CB 1.679 40.111 38.487 -0.092 0.000 1.131 54 N HN -0.124 nan 8.380 nan 0.000 0.505 55 P HA 0.080 nan 4.420 nan 0.000 0.249 55 P C -0.617 176.487 177.300 -0.326 0.000 1.229 55 P CA 0.271 63.132 63.100 -0.399 0.000 0.788 55 P CB 0.025 31.449 31.700 -0.461 0.000 1.072 56 Y N 0.644 120.943 120.300 -0.002 0.000 2.352 56 Y HA 0.535 5.084 4.550 -0.001 0.000 0.326 56 Y C 0.762 176.680 175.900 0.031 0.000 1.166 56 Y CA -0.838 57.282 58.100 0.034 0.000 1.182 56 Y CB 0.678 39.178 38.460 0.068 0.000 1.216 56 Y HN -0.170 nan 8.280 nan 0.000 0.474 57 N N -0.266 118.566 118.700 0.219 0.000 2.308 57 N HA 0.563 5.303 4.740 -0.001 0.000 0.283 57 N C -1.464 174.123 175.510 0.129 0.000 1.105 57 N CA -0.603 52.532 53.050 0.141 0.000 0.840 57 N CB 1.737 40.268 38.487 0.072 0.000 1.633 57 N HN 0.680 nan 8.380 nan 0.000 0.476 58 T N -0.749 113.870 114.554 0.108 0.000 2.916 58 T HA 0.711 5.060 4.350 -0.001 0.000 0.292 58 T C -2.964 171.674 174.700 -0.103 0.000 1.055 58 T CA -2.144 59.964 62.100 0.013 0.000 1.009 58 T CB 2.069 70.934 68.868 -0.005 0.000 1.118 58 T HN 0.124 nan 8.240 nan 0.000 0.497 59 P HA 0.445 nan 4.420 nan 0.000 0.279 59 P C -0.562 176.427 177.300 -0.519 0.000 1.239 59 P CA -0.574 62.168 63.100 -0.597 0.000 0.789 59 P CB 0.928 31.912 31.700 -1.194 0.000 0.933 60 V N 0.819 120.473 119.914 -0.433 0.000 3.001 60 V HA 0.927 5.047 4.120 -0.001 0.000 0.314 60 V C -0.877 175.229 176.094 0.019 0.000 1.099 60 V CA -0.870 61.292 62.300 -0.230 0.000 0.989 60 V CB 1.651 33.274 31.823 -0.333 0.000 1.040 60 V HN 0.551 nan 8.190 nan 0.000 0.434 61 F N -0.162 119.640 119.950 -0.247 0.000 2.817 61 F HA 0.994 5.520 4.527 -0.001 0.000 0.317 61 F C -0.484 175.276 175.800 -0.067 0.000 1.168 61 F CA -1.257 56.668 58.000 -0.125 0.000 0.911 61 F CB 0.769 39.779 39.000 0.017 0.000 1.337 61 F HN 0.944 nan 8.300 nan 0.000 0.464 62 A N 1.481 124.275 122.820 -0.043 0.000 2.340 62 A HA 0.908 5.227 4.320 -0.001 0.000 0.331 62 A C -0.663 177.029 177.584 0.180 0.000 1.140 62 A CA -0.637 51.379 52.037 -0.035 0.000 0.801 62 A CB 0.911 19.807 19.000 -0.174 0.000 1.234 62 A HN 1.243 nan 8.150 nan 0.000 0.469 63 I N -1.226 119.483 120.570 0.231 0.000 3.042 63 I HA 0.681 4.850 4.170 -0.001 0.000 0.310 63 I C -0.775 175.457 176.117 0.192 0.000 1.117 63 I CA -1.215 60.230 61.300 0.243 0.000 1.003 63 I CB 2.527 40.596 38.000 0.116 0.000 1.228 63 I HN 0.662 nan 8.210 nan 0.000 0.443 64 K N 2.911 123.245 120.400 -0.109 0.000 2.235 64 K HA 0.389 4.709 4.320 -0.001 0.000 0.266 64 K C 0.084 176.600 176.600 -0.140 0.000 0.980 64 K CA -0.949 55.198 56.287 -0.234 0.000 0.849 64 K CB 2.117 34.310 32.500 -0.511 0.000 1.098 64 K HN 0.589 nan 8.250 nan 0.000 0.445 65 K N 3.267 123.603 120.400 -0.106 0.000 1.980 65 K HA -0.222 4.097 4.320 -0.001 0.000 0.229 65 K C 0.026 176.559 176.600 -0.111 0.000 1.026 65 K CA 1.367 57.597 56.287 -0.095 0.000 1.055 65 K CB -0.424 32.026 32.500 -0.084 0.000 0.741 65 K HN 0.671 nan 8.250 nan 0.000 0.448 66 K N 0.672 121.007 120.400 -0.108 0.000 2.601 66 K HA 0.075 4.395 4.320 -0.001 0.000 0.249 66 K C -1.213 175.333 176.600 -0.090 0.000 0.966 66 K CA -0.046 56.177 56.287 -0.107 0.000 0.827 66 K CB 1.176 33.600 32.500 -0.126 0.000 1.178 66 K HN 0.352 nan 8.250 nan 0.000 0.437 67 D N 0.621 120.969 120.400 -0.086 0.000 3.059 67 D HA -0.180 4.459 4.640 -0.001 0.000 0.222 67 D C -0.643 175.605 176.300 -0.086 0.000 1.185 67 D CA 1.396 55.352 54.000 -0.075 0.000 0.904 67 D CB -0.644 40.123 40.800 -0.055 0.000 1.122 67 D HN 0.388 nan 8.370 nan 0.000 0.410 68 S N -0.463 115.171 115.700 -0.109 0.000 2.480 68 S HA 0.370 4.840 4.470 -0.001 0.000 0.286 68 S C 0.273 174.771 174.600 -0.170 0.000 1.180 68 S CA -0.282 57.848 58.200 -0.117 0.000 1.075 68 S CB 1.211 64.346 63.200 -0.107 0.000 0.996 68 S HN 0.034 nan 8.310 nan 0.000 0.487 69 T N 6.462 120.925 114.554 -0.152 0.000 3.766 69 T HA 0.344 4.693 4.350 -0.001 0.000 0.327 69 T C -0.674 173.917 174.700 -0.181 0.000 1.595 69 T CA -0.170 61.812 62.100 -0.196 0.000 1.204 69 T CB -0.542 68.244 68.868 -0.135 0.000 1.245 69 T HN 0.526 nan 8.240 nan 0.000 0.875 70 K N 1.141 121.405 120.400 -0.227 0.000 2.588 70 K HA 0.239 4.559 4.320 -0.001 0.000 0.250 70 K C -1.221 175.287 176.600 -0.152 0.000 0.972 70 K CA -0.690 55.514 56.287 -0.137 0.000 0.821 70 K CB 1.882 34.345 32.500 -0.062 0.000 1.249 70 K HN 0.331 nan 8.250 nan 0.000 0.442 71 W N 2.705 123.984 121.300 -0.035 0.000 2.170 71 W HA 0.273 4.932 4.660 -0.001 0.000 0.336 71 W C 0.686 177.173 176.519 -0.053 0.000 1.283 71 W CA -0.140 57.178 57.345 -0.045 0.000 1.224 71 W CB 0.661 30.097 29.460 -0.040 0.000 1.132 71 W HN 0.272 nan 8.180 nan 0.000 0.571 72 R N 3.759 124.394 120.500 0.226 0.000 2.532 72 R HA 0.224 4.564 4.340 -0.001 0.000 0.297 72 R C -0.388 175.924 176.300 0.020 0.000 0.984 72 R CA -0.907 55.241 56.100 0.081 0.000 0.884 72 R CB 1.277 31.586 30.300 0.014 0.000 1.182 72 R HN 0.521 nan 8.270 nan 0.000 0.442 73 K N 3.801 124.190 120.400 -0.018 0.000 2.485 73 K HA 0.022 4.341 4.320 -0.001 0.000 0.277 73 K C -1.227 175.271 176.600 -0.171 0.000 0.990 73 K CA 0.033 56.256 56.287 -0.106 0.000 0.994 73 K CB 0.487 32.944 32.500 -0.072 0.000 0.906 73 K HN 0.407 nan 8.250 nan 0.000 0.488 74 L N 4.347 125.363 121.223 -0.346 0.000 2.505 74 L HA 0.341 4.680 4.340 -0.001 0.000 0.266 74 L C -1.771 174.842 176.870 -0.428 0.000 0.954 74 L CA -0.558 54.037 54.840 -0.408 0.000 0.852 74 L CB 1.982 43.670 42.059 -0.619 0.000 1.282 74 L HN 0.340 nan 8.230 nan 0.000 0.403 75 V N 3.709 123.469 119.914 -0.257 0.000 2.417 75 V HA 0.374 4.494 4.120 -0.001 0.000 0.291 75 V C -0.527 175.409 176.094 -0.264 0.000 1.024 75 V CA -0.580 61.488 62.300 -0.387 0.000 0.861 75 V CB 1.577 32.964 31.823 -0.727 0.000 0.985 75 V HN 0.772 nan 8.190 nan 0.000 0.436 76 D N 3.892 124.226 120.400 -0.109 0.000 2.416 76 D HA 0.160 4.799 4.640 -0.001 0.000 0.240 76 D C 0.164 176.434 176.300 -0.049 0.000 1.250 76 D CA -0.122 53.925 54.000 0.078 0.000 0.967 76 D CB 0.182 41.142 40.800 0.266 0.000 1.059 76 D HN 0.363 nan 8.370 nan 0.000 0.512 77 F N 2.259 122.287 119.950 0.130 0.000 2.663 77 F HA 0.243 4.770 4.527 -0.001 0.000 0.299 77 F C 2.017 177.879 175.800 0.104 0.000 1.143 77 F CA -0.254 57.812 58.000 0.109 0.000 1.387 77 F CB -0.004 39.071 39.000 0.125 0.000 1.019 77 F HN 0.249 nan 8.300 nan 0.000 0.523 78 R N -0.129 120.509 120.500 0.231 0.000 2.091 78 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 78 R C 1.986 178.384 176.300 0.164 0.000 1.136 78 R CA 1.526 57.717 56.100 0.151 0.000 0.959 78 R CB -0.135 30.200 30.300 0.058 0.000 0.856 78 R HN 0.154 nan 8.270 nan 0.000 0.437 79 E N 1.074 121.378 120.200 0.173 0.000 2.028 79 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 79 E C 1.859 178.561 176.600 0.169 0.000 0.988 79 E CA 0.855 57.346 56.400 0.152 0.000 0.799 79 E CB -0.343 29.439 29.700 0.137 0.000 0.755 79 E HN 0.174 nan 8.360 nan 0.000 0.447 80 L N 0.705 122.054 121.223 0.211 0.000 2.021 80 L HA -0.312 4.027 4.340 -0.001 0.000 0.215 80 L C 1.786 178.822 176.870 0.277 0.000 1.074 80 L CA 1.785 56.747 54.840 0.204 0.000 0.760 80 L CB -0.397 41.805 42.059 0.238 0.000 0.889 80 L HN 0.209 nan 8.230 nan 0.000 0.433 81 N N 0.169 119.040 118.700 0.284 0.000 2.094 81 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 81 N C 1.726 177.482 175.510 0.409 0.000 1.023 81 N CA 1.414 54.598 53.050 0.223 0.000 0.857 81 N CB -0.248 38.238 38.487 -0.003 0.000 1.013 81 N HN 0.335 nan 8.380 nan 0.000 0.426 82 K N 0.590 121.166 120.400 0.292 0.000 2.148 82 K HA 0.059 4.379 4.320 -0.001 0.000 0.204 82 K C 1.200 177.927 176.600 0.212 0.000 1.050 82 K CA 0.806 57.248 56.287 0.258 0.000 0.942 82 K CB 0.178 32.777 32.500 0.166 0.000 0.724 82 K HN 0.138 nan 8.250 nan 0.000 0.446 83 R N -0.518 120.094 120.500 0.186 0.000 2.359 83 R HA 0.037 4.376 4.340 -0.001 0.000 0.231 83 R C 0.914 177.291 176.300 0.128 0.000 0.913 83 R CA 0.858 57.019 56.100 0.103 0.000 1.075 83 R CB 0.605 30.915 30.300 0.017 0.000 1.087 83 R HN 0.211 nan 8.270 nan 0.000 0.515 84 T N -3.729 110.985 114.554 0.265 0.000 3.043 84 T HA -0.013 4.336 4.350 -0.001 0.000 0.272 84 T C 1.549 176.431 174.700 0.302 0.000 0.990 84 T CA -0.384 61.909 62.100 0.320 0.000 0.897 84 T CB 0.482 69.635 68.868 0.475 0.000 1.111 84 T HN 0.044 nan 8.240 nan 0.000 0.529 85 Q N 1.749 121.686 119.800 0.229 0.000 2.248 85 Q HA -0.256 4.083 4.340 -0.001 0.000 0.208 85 Q C 1.929 177.668 176.000 -0.436 0.000 0.984 85 Q CA 1.900 57.623 55.803 -0.133 0.000 0.875 85 Q CB -0.337 28.375 28.738 -0.043 0.000 0.910 85 Q HN 0.675 nan 8.270 nan 0.000 0.433 86 D N -0.463 119.855 120.400 -0.136 0.000 2.104 86 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 86 D C 1.684 177.924 176.300 -0.099 0.000 0.994 86 D CA 1.341 55.269 54.000 -0.121 0.000 0.830 86 D CB -0.295 40.497 40.800 -0.012 0.000 0.959 86 D HN 0.421 nan 8.370 nan 0.000 0.452 87 F N 1.704 121.585 119.950 -0.114 0.000 2.102 87 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 87 F C 2.161 177.919 175.800 -0.069 0.000 1.105 87 F CA 1.716 59.681 58.000 -0.058 0.000 1.239 87 F CB -0.496 38.511 39.000 0.013 0.000 0.991 87 F HN 0.151 nan 8.300 nan 0.000 0.474 88 W N 0.870 122.270 121.300 0.165 0.000 3.377 88 W HA 0.182 4.841 4.660 -0.001 0.000 0.277 88 W C 0.987 177.465 176.519 -0.069 0.000 1.311 88 W CA 0.579 57.921 57.345 -0.005 0.000 1.703 88 W CB -0.864 28.532 29.460 -0.106 0.000 1.095 88 W HN 0.335 nan 8.180 nan 0.000 0.715 89 E N 0.980 120.992 120.200 -0.315 0.000 2.684 89 E HA -0.052 4.298 4.350 -0.001 0.000 0.204 89 E C 0.982 177.456 176.600 -0.211 0.000 0.900 89 E CA 0.602 56.803 56.400 -0.331 0.000 1.481 89 E CB 0.285 29.582 29.700 -0.671 0.000 1.468 89 E HN 0.022 nan 8.360 nan 0.000 0.778 90 V N 0.310 120.088 119.914 -0.226 0.000 2.940 90 V HA 0.401 4.520 4.120 -0.001 0.000 0.366 90 V C 0.635 176.635 176.094 -0.156 0.000 1.353 90 V CA -0.333 61.870 62.300 -0.163 0.000 1.232 90 V CB 0.858 32.592 31.823 -0.148 0.000 1.278 90 V HN 0.112 nan 8.190 nan 0.000 0.546 91 Q N -0.089 119.590 119.800 -0.203 0.000 2.035 91 Q HA 0.357 4.696 4.340 -0.001 0.000 0.158 91 Q C -0.264 175.605 176.000 -0.219 0.000 0.557 91 Q CA 0.163 55.833 55.803 -0.222 0.000 0.817 91 Q CB 0.938 29.480 28.738 -0.327 0.000 1.066 91 Q HN 0.486 nan 8.270 nan 0.000 0.353 92 L N 0.708 121.746 121.223 -0.308 0.000 2.334 92 L HA 0.787 5.126 4.340 -0.001 0.000 0.270 92 L C -0.399 176.384 176.870 -0.146 0.000 1.018 92 L CA 0.158 54.876 54.840 -0.205 0.000 0.811 92 L CB 1.419 43.345 42.059 -0.222 0.000 1.271 92 L HN 0.475 nan 8.230 nan 0.000 0.443 93 G N 2.817 111.585 108.800 -0.055 0.000 2.556 93 G HA2 0.393 4.353 3.960 -0.001 0.000 0.294 93 G HA3 0.393 4.353 3.960 -0.001 0.000 0.294 93 G C -1.747 173.193 174.900 0.066 0.000 1.516 93 G CA -0.632 44.478 45.100 0.017 0.000 0.824 93 G HN 0.403 nan 8.290 nan 0.000 0.535 94 I N 2.042 122.690 120.570 0.130 0.000 2.307 94 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 94 I C -1.973 174.306 176.117 0.269 0.000 1.021 94 I CA -1.744 59.657 61.300 0.168 0.000 1.224 94 I CB 1.734 39.817 38.000 0.139 0.000 1.376 94 I HN 0.155 nan 8.210 nan 0.000 0.470 95 P HA 0.087 nan 4.420 nan 0.000 0.271 95 P C -0.855 176.617 177.300 0.285 0.000 1.216 95 P CA -0.038 63.191 63.100 0.215 0.000 0.776 95 P CB 0.339 32.116 31.700 0.127 0.000 0.881 96 H N 3.008 122.138 119.070 0.100 0.000 2.556 96 H HA 0.387 4.942 4.556 -0.001 0.000 0.310 96 H C -2.105 173.116 175.328 -0.177 0.000 1.057 96 H CA -2.118 53.839 56.048 -0.151 0.000 1.264 96 H CB 0.174 29.816 29.762 -0.200 0.000 1.404 96 H HN 0.225 nan 8.280 nan 0.000 0.462 97 P HA 0.107 nan 4.420 nan 0.000 0.265 97 P C 0.011 176.960 177.300 -0.584 0.000 1.222 97 P CA -0.053 62.759 63.100 -0.480 0.000 0.767 97 P CB 1.066 32.564 31.700 -0.337 0.000 0.801 98 A N 3.438 126.114 122.820 -0.240 0.000 2.239 98 A HA 0.104 4.423 4.320 -0.001 0.000 0.209 98 A C 1.954 179.463 177.584 -0.125 0.000 1.171 98 A CA 1.349 53.319 52.037 -0.113 0.000 0.768 98 A CB -0.764 18.233 19.000 -0.006 0.000 0.790 98 A HN 0.607 nan 8.150 nan 0.000 0.478 99 G N -0.778 107.926 108.800 -0.160 0.000 2.656 99 G HA2 0.118 4.078 3.960 -0.001 0.000 0.211 99 G HA3 0.118 4.078 3.960 -0.001 0.000 0.211 99 G C 1.266 176.079 174.900 -0.145 0.000 1.137 99 G CA 0.608 45.635 45.100 -0.121 0.000 0.802 99 G HN 0.410 nan 8.290 nan 0.000 0.527 100 L N 1.874 122.977 121.223 -0.201 0.000 2.103 100 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 100 L C 2.735 179.493 176.870 -0.187 0.000 1.080 100 L CA 2.687 57.419 54.840 -0.181 0.000 0.764 100 L CB -0.259 41.651 42.059 -0.248 0.000 0.890 100 L HN 0.427 nan 8.230 nan 0.000 0.435 101 K N -1.167 119.115 120.400 -0.196 0.000 2.432 101 K HA -0.112 4.207 4.320 -0.001 0.000 0.196 101 K C 1.634 178.099 176.600 -0.226 0.000 1.038 101 K CA 1.106 57.260 56.287 -0.221 0.000 0.986 101 K CB -0.175 32.225 32.500 -0.165 0.000 0.782 101 K HN 0.343 nan 8.250 nan 0.000 0.485 102 K N 0.657 120.958 120.400 -0.166 0.000 2.393 102 K HA 0.089 4.408 4.320 -0.001 0.000 0.193 102 K C -0.167 176.351 176.600 -0.138 0.000 1.026 102 K CA -0.158 56.050 56.287 -0.131 0.000 1.064 102 K CB 0.115 32.564 32.500 -0.084 0.000 0.833 102 K HN 0.219 nan 8.250 nan 0.000 0.521 103 N N 1.373 119.979 118.700 -0.156 0.000 2.453 103 N HA -0.038 4.702 4.740 -0.001 0.000 0.253 103 N C 0.772 176.194 175.510 -0.146 0.000 1.252 103 N CA 0.051 53.026 53.050 -0.125 0.000 0.917 103 N CB 0.745 39.172 38.487 -0.101 0.000 1.117 103 N HN -0.048 nan 8.380 nan 0.000 0.442 104 K N 0.094 120.435 120.400 -0.098 0.000 2.057 104 K HA 0.049 4.368 4.320 -0.001 0.000 0.206 104 K C -0.346 176.214 176.600 -0.068 0.000 1.050 104 K CA 0.855 57.093 56.287 -0.082 0.000 0.935 104 K CB 0.248 32.715 32.500 -0.056 0.000 0.715 104 K HN 0.359 nan 8.250 nan 0.000 0.439 105 S N -0.438 115.172 115.700 -0.151 0.000 2.548 105 S HA 0.414 4.884 4.470 -0.001 0.000 0.276 105 S C -1.573 172.843 174.600 -0.307 0.000 1.129 105 S CA -0.876 57.150 58.200 -0.290 0.000 0.931 105 S CB 2.406 65.248 63.200 -0.597 0.000 1.068 105 S HN -0.102 nan 8.310 nan 0.000 0.480 106 V N 2.894 122.657 119.914 -0.253 0.000 2.531 106 V HA 0.537 4.656 4.120 -0.001 0.000 0.301 106 V C -0.217 175.851 176.094 -0.042 0.000 1.034 106 V CA -0.409 61.853 62.300 -0.064 0.000 0.865 106 V CB 2.100 33.907 31.823 -0.028 0.000 0.995 106 V HN 0.902 nan 8.190 nan 0.000 0.424 107 T N 4.554 119.151 114.554 0.073 0.000 2.824 107 T HA 0.562 4.911 4.350 -0.001 0.000 0.280 107 T C -0.356 174.219 174.700 -0.210 0.000 0.995 107 T CA -0.313 61.767 62.100 -0.033 0.000 1.009 107 T CB 1.566 70.481 68.868 0.079 0.000 0.955 107 T HN 0.354 nan 8.240 nan 0.000 0.452 108 V N 5.612 125.265 119.914 -0.435 0.000 2.370 108 V HA 0.576 4.695 4.120 -0.001 0.000 0.283 108 V C -0.573 175.254 176.094 -0.444 0.000 1.023 108 V CA -0.896 61.024 62.300 -0.634 0.000 0.857 108 V CB 0.548 31.826 31.823 -0.909 0.000 0.985 108 V HN 0.682 nan 8.190 nan 0.000 0.443 109 L N 1.661 122.679 121.223 -0.343 0.000 2.388 109 L HA 0.772 5.112 4.340 -0.001 0.000 0.264 109 L C -0.524 176.226 176.870 -0.200 0.000 0.998 109 L CA -0.840 53.866 54.840 -0.223 0.000 0.817 109 L CB 1.331 43.286 42.059 -0.173 0.000 1.338 109 L HN 0.371 nan 8.230 nan 0.000 0.414 110 D N 1.160 121.467 120.400 -0.155 0.000 2.325 110 D HA 0.325 4.965 4.640 -0.001 0.000 0.251 110 D C 0.524 176.708 176.300 -0.194 0.000 1.196 110 D CA -0.079 53.830 54.000 -0.153 0.000 0.866 110 D CB 1.608 42.334 40.800 -0.125 0.000 1.101 110 D HN 0.595 nan 8.370 nan 0.000 0.476 111 V N 2.035 121.804 119.914 -0.243 0.000 3.214 111 V HA 0.426 4.546 4.120 -0.001 0.000 0.330 111 V C 1.658 177.424 176.094 -0.546 0.000 1.403 111 V CA 0.301 62.400 62.300 -0.334 0.000 1.143 111 V CB 0.357 31.992 31.823 -0.314 0.000 1.098 111 V HN 0.453 nan 8.190 nan 0.000 0.463 112 G N 1.183 109.709 108.800 -0.456 0.000 2.476 112 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 112 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 112 G C 0.939 175.456 174.900 -0.638 0.000 1.164 112 G CA 1.458 46.236 45.100 -0.536 0.000 0.768 112 G HN 0.531 nan 8.290 nan 0.000 0.560 113 D N 0.805 120.887 120.400 -0.529 0.000 2.203 113 D HA -0.061 4.579 4.640 -0.001 0.000 0.199 113 D C 2.711 178.822 176.300 -0.315 0.000 0.997 113 D CA 1.162 54.846 54.000 -0.527 0.000 0.863 113 D CB -0.335 40.250 40.800 -0.357 0.000 0.928 113 D HN 0.336 nan 8.370 nan 0.000 0.458 114 A N 0.008 122.580 122.820 -0.415 0.000 1.927 114 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 114 A C 1.981 179.458 177.584 -0.179 0.000 1.185 114 A CA 1.483 53.318 52.037 -0.338 0.000 0.639 114 A CB -1.335 17.247 19.000 -0.695 0.000 0.820 114 A HN 0.469 nan 8.150 nan 0.000 0.451 115 Y N -2.225 117.954 120.300 -0.202 0.000 2.256 115 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 115 Y C 2.015 178.099 175.900 0.307 0.000 1.155 115 Y CA 0.457 58.565 58.100 0.014 0.000 1.203 115 Y CB -0.379 38.116 38.460 0.058 0.000 0.980 115 Y HN 0.308 nan 8.280 nan 0.000 0.530 116 F N 0.194 120.246 119.950 0.171 0.000 2.583 116 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 116 F C 2.256 178.151 175.800 0.159 0.000 1.131 116 F CA 0.922 59.023 58.000 0.168 0.000 1.467 116 F CB -0.738 38.331 39.000 0.115 0.000 1.097 116 F HN 0.057 nan 8.300 nan 0.000 0.586 117 S N -2.463 113.445 115.700 0.346 0.000 2.520 117 S HA 0.199 4.668 4.470 -0.001 0.000 0.219 117 S C 0.398 175.151 174.600 0.255 0.000 1.028 117 S CA -0.224 58.136 58.200 0.266 0.000 0.921 117 S CB -0.378 62.980 63.200 0.263 0.000 0.844 117 S HN -0.137 nan 8.310 nan 0.000 0.495 118 V N 5.046 125.145 119.914 0.308 0.000 2.546 118 V HA 0.406 4.525 4.120 -0.001 0.000 0.284 118 V C -2.208 174.005 176.094 0.197 0.000 1.050 118 V CA -2.011 60.448 62.300 0.265 0.000 0.981 118 V CB 0.817 32.842 31.823 0.337 0.000 0.990 118 V HN 0.286 nan 8.190 nan 0.000 0.474 119 P HA 0.253 nan 4.420 nan 0.000 0.274 119 P C -0.809 176.560 177.300 0.115 0.000 1.231 119 P CA -0.466 62.703 63.100 0.115 0.000 0.790 119 P CB 1.303 33.057 31.700 0.090 0.000 0.951 120 L N 2.148 123.429 121.223 0.096 0.000 2.325 120 L HA 0.386 4.725 4.340 -0.001 0.000 0.279 120 L C 0.139 177.052 176.870 0.071 0.000 1.054 120 L CA -0.517 54.370 54.840 0.079 0.000 0.804 120 L CB 0.360 42.449 42.059 0.050 0.000 1.200 120 L HN 0.261 nan 8.230 nan 0.000 0.436 121 D N 2.851 123.291 120.400 0.067 0.000 2.662 121 D HA -0.122 4.517 4.640 -0.001 0.000 0.233 121 D C 0.854 177.213 176.300 0.098 0.000 1.129 121 D CA 0.813 54.864 54.000 0.084 0.000 0.851 121 D CB 0.732 41.584 40.800 0.087 0.000 1.152 121 D HN 0.747 nan 8.370 nan 0.000 0.507 122 E N 2.134 122.377 120.200 0.071 0.000 2.153 122 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 122 E C 0.569 177.189 176.600 0.032 0.000 0.988 122 E CA 0.869 57.296 56.400 0.046 0.000 0.811 122 E CB 0.235 29.953 29.700 0.031 0.000 0.746 122 E HN 0.521 nan 8.360 nan 0.000 0.466 123 D N -0.928 119.507 120.400 0.059 0.000 2.324 123 D HA -0.023 4.617 4.640 -0.001 0.000 0.235 123 D C 0.496 176.826 176.300 0.051 0.000 1.095 123 D CA 0.317 54.337 54.000 0.033 0.000 0.871 123 D CB 0.161 40.998 40.800 0.063 0.000 0.906 123 D HN 0.148 nan 8.370 nan 0.000 0.522 124 F N 0.294 120.197 119.950 -0.077 0.000 2.752 124 F HA 0.185 4.712 4.527 -0.001 0.000 0.310 124 F C 1.875 177.574 175.800 -0.168 0.000 1.097 124 F CA -0.199 57.760 58.000 -0.069 0.000 1.238 124 F CB 0.495 39.475 39.000 -0.035 0.000 1.061 124 F HN -0.272 nan 8.300 nan 0.000 0.591 125 R N 1.147 121.652 120.500 0.008 0.000 2.139 125 R HA -0.197 4.142 4.340 -0.001 0.000 0.243 125 R C 1.912 178.142 176.300 -0.118 0.000 1.145 125 R CA 1.866 57.954 56.100 -0.019 0.000 0.976 125 R CB -0.554 29.752 30.300 0.010 0.000 0.866 125 R HN 0.378 nan 8.270 nan 0.000 0.449 126 K N -0.489 119.746 120.400 -0.275 0.000 2.442 126 K HA -0.117 4.203 4.320 -0.001 0.000 0.198 126 K C 0.708 177.170 176.600 -0.231 0.000 1.042 126 K CA 1.203 57.351 56.287 -0.232 0.000 0.958 126 K CB -0.052 32.292 32.500 -0.260 0.000 0.766 126 K HN 0.174 nan 8.250 nan 0.000 0.474 127 Y N 1.963 122.041 120.300 -0.370 0.000 2.490 127 Y HA 0.034 4.584 4.550 -0.001 0.000 0.281 127 Y C 1.558 177.310 175.900 -0.248 0.000 1.174 127 Y CA 0.553 58.305 58.100 -0.581 0.000 1.295 127 Y CB 0.274 38.114 38.460 -1.034 0.000 1.062 127 Y HN 0.289 nan 8.280 nan 0.000 0.522 128 T N -2.846 111.744 114.554 0.060 0.000 3.215 128 T HA 0.607 4.957 4.350 -0.001 0.000 0.271 128 T C 0.596 175.532 174.700 0.392 0.000 1.012 128 T CA -0.233 62.020 62.100 0.255 0.000 0.899 128 T CB -0.511 68.468 68.868 0.185 0.000 1.089 128 T HN 0.126 nan 8.240 nan 0.000 0.552 129 A N 1.848 124.816 122.820 0.246 0.000 2.462 129 A HA 0.630 4.949 4.320 -0.001 0.000 0.243 129 A C -0.154 177.577 177.584 0.244 0.000 1.076 129 A CA -0.549 51.584 52.037 0.160 0.000 0.773 129 A CB -0.301 18.756 19.000 0.094 0.000 1.010 129 A HN 0.832 nan 8.150 nan 0.000 0.493 130 F N -0.883 119.123 119.950 0.094 0.000 2.643 130 F HA 0.804 5.330 4.527 -0.001 0.000 0.314 130 F C -0.404 175.409 175.800 0.020 0.000 1.096 130 F CA -0.809 57.209 58.000 0.030 0.000 0.953 130 F CB 1.407 40.412 39.000 0.009 0.000 1.345 130 F HN 0.340 nan 8.300 nan 0.000 0.468 131 T N 2.610 117.274 114.554 0.182 0.000 2.824 131 T HA 0.554 4.903 4.350 -0.001 0.000 0.282 131 T C -0.471 174.306 174.700 0.128 0.000 0.993 131 T CA -0.434 61.694 62.100 0.046 0.000 0.967 131 T CB 1.450 70.308 68.868 -0.017 0.000 0.960 131 T HN 0.561 nan 8.240 nan 0.000 0.441 132 I N 6.029 126.658 120.570 0.098 0.000 2.291 132 I HA 0.261 4.431 4.170 -0.001 0.000 0.292 132 I C -1.899 174.221 176.117 0.004 0.000 1.064 132 I CA -2.184 59.163 61.300 0.079 0.000 1.269 132 I CB 1.028 39.095 38.000 0.112 0.000 1.418 132 I HN 0.302 nan 8.210 nan 0.000 0.485 133 P HA 0.163 nan 4.420 nan 0.000 0.276 133 P C -0.665 176.617 177.300 -0.030 0.000 1.244 133 P CA -0.347 62.738 63.100 -0.025 0.000 0.801 133 P CB 1.307 32.994 31.700 -0.022 0.000 1.006 134 S N 0.936 116.616 115.700 -0.033 0.000 2.621 134 S HA 0.559 5.028 4.470 -0.001 0.000 0.302 134 S C 0.223 174.803 174.600 -0.032 0.000 1.093 134 S CA -0.975 57.204 58.200 -0.035 0.000 1.017 134 S CB 0.506 63.685 63.200 -0.035 0.000 1.077 134 S HN 0.290 nan 8.310 nan 0.000 0.517 135 I N 2.441 122.990 120.570 -0.034 0.000 2.556 135 I HA 0.148 4.318 4.170 -0.001 0.000 0.284 135 I C 1.046 177.147 176.117 -0.027 0.000 1.114 135 I CA 0.239 61.520 61.300 -0.033 0.000 1.418 135 I CB -0.142 37.837 38.000 -0.035 0.000 1.394 135 I HN 0.976 nan 8.210 nan 0.000 0.552 136 N N 4.753 123.438 118.700 -0.025 0.000 2.741 136 N HA -0.301 4.438 4.740 -0.001 0.000 0.251 136 N C 0.118 175.616 175.510 -0.020 0.000 1.112 136 N CA 1.286 54.324 53.050 -0.020 0.000 0.750 136 N CB -1.485 36.990 38.487 -0.019 0.000 1.119 136 N HN 0.894 nan 8.380 nan 0.000 0.561 137 N N -1.145 117.542 118.700 -0.022 0.000 2.721 137 N HA -0.259 4.480 4.740 -0.001 0.000 0.249 137 N C 0.145 175.640 175.510 -0.024 0.000 1.072 137 N CA 0.939 53.975 53.050 -0.022 0.000 0.710 137 N CB -0.534 37.942 38.487 -0.018 0.000 0.993 137 N HN 0.640 nan 8.380 nan 0.000 0.547 138 E N -0.636 119.549 120.200 -0.025 0.000 2.216 138 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 138 E C 0.900 177.483 176.600 -0.028 0.000 0.988 138 E CA 1.297 57.683 56.400 -0.024 0.000 0.834 138 E CB 0.300 29.986 29.700 -0.023 0.000 0.772 138 E HN 0.554 nan 8.360 nan 0.000 0.479 139 T N -1.320 113.215 114.554 -0.032 0.000 2.887 139 T HA 0.467 4.816 4.350 -0.001 0.000 0.292 139 T C -2.877 171.796 174.700 -0.044 0.000 1.087 139 T CA -2.261 59.816 62.100 -0.038 0.000 1.009 139 T CB 1.626 70.470 68.868 -0.039 0.000 1.203 139 T HN -0.305 nan 8.240 nan 0.000 0.518 140 P HA 0.360 nan 4.420 nan 0.000 0.271 140 P C 0.606 177.861 177.300 -0.075 0.000 1.220 140 P CA -0.002 63.061 63.100 -0.063 0.000 0.768 140 P CB 0.101 31.759 31.700 -0.071 0.000 0.848 141 G N 3.185 111.941 108.800 -0.073 0.000 2.562 141 G HA2 0.149 4.108 3.960 -0.001 0.000 0.233 141 G HA3 0.149 4.108 3.960 -0.001 0.000 0.233 141 G C -0.106 174.715 174.900 -0.131 0.000 1.266 141 G CA -0.529 44.522 45.100 -0.081 0.000 0.852 141 G HN 0.464 nan 8.290 nan 0.000 0.581 142 I N 1.199 121.677 120.570 -0.153 0.000 2.416 142 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 142 I C 0.737 176.597 176.117 -0.428 0.000 1.051 142 I CA -0.042 61.078 61.300 -0.301 0.000 1.375 142 I CB 0.757 38.598 38.000 -0.266 0.000 1.407 142 I HN 0.301 nan 8.210 nan 0.000 0.516 143 R N 5.801 125.966 120.500 -0.557 0.000 2.514 143 R HA 0.644 4.983 4.340 -0.001 0.000 0.301 143 R C -1.560 174.294 176.300 -0.743 0.000 0.962 143 R CA -0.898 54.885 56.100 -0.528 0.000 0.882 143 R CB 1.909 32.019 30.300 -0.316 0.000 1.143 143 R HN 0.414 nan 8.270 nan 0.000 0.452 144 Y N 0.259 120.187 120.300 -0.621 0.000 2.553 144 Y HA 0.290 4.839 4.550 -0.001 0.000 0.347 144 Y C 0.115 175.688 175.900 -0.545 0.000 1.019 144 Y CA -0.850 56.866 58.100 -0.640 0.000 1.032 144 Y CB 2.301 40.232 38.460 -0.882 0.000 1.284 144 Y HN 0.398 nan 8.280 nan 0.000 0.466 145 Q N 0.220 119.958 119.800 -0.103 0.000 2.333 145 Q HA 0.468 4.808 4.340 -0.001 0.000 0.266 145 Q C -1.620 174.397 176.000 0.028 0.000 1.053 145 Q CA -1.162 54.647 55.803 0.009 0.000 0.890 145 Q CB 2.108 30.853 28.738 0.012 0.000 1.337 145 Q HN 0.602 nan 8.270 nan 0.000 0.474 146 Y N 0.812 121.158 120.300 0.076 0.000 2.323 146 Y HA 0.188 4.738 4.550 -0.001 0.000 0.331 146 Y C 0.817 176.713 175.900 -0.007 0.000 1.092 146 Y CA -0.030 58.098 58.100 0.046 0.000 1.150 146 Y CB 1.034 39.534 38.460 0.066 0.000 1.200 146 Y HN 0.622 nan 8.280 nan 0.000 0.472 147 N N 1.031 119.782 118.700 0.085 0.000 2.436 147 N HA 0.007 4.747 4.740 -0.001 0.000 0.178 147 N C 0.274 175.836 175.510 0.088 0.000 1.026 147 N CA 0.660 53.745 53.050 0.058 0.000 0.880 147 N CB 0.134 38.624 38.487 0.005 0.000 1.061 147 N HN 0.412 nan 8.380 nan 0.000 0.434 148 V N -0.353 119.622 119.914 0.101 0.000 0.000 148 V HA 0.394 4.514 4.120 -0.001 0.000 0.000 148 V C 0.624 176.817 176.094 0.164 0.000 0.000 148 V CA -1.007 61.365 62.300 0.121 0.000 0.000 148 V CB 0.316 32.183 31.823 0.074 0.000 0.000 148 V HN -0.054 nan 8.190 nan 0.000 0.000 149 L N 3.050 124.381 121.223 0.182 0.000 2.477 149 L HA 0.331 4.670 4.340 -0.001 0.000 0.272 149 L C -2.025 174.939 176.870 0.157 0.000 1.157 149 L CA -1.261 53.677 54.840 0.163 0.000 0.889 149 L CB 0.435 42.599 42.059 0.175 0.000 1.158 149 L HN 0.575 nan 8.230 nan 0.000 0.473 150 P HA 0.138 nan 4.420 nan 0.000 0.281 150 P C -1.231 176.144 177.300 0.125 0.000 1.249 150 P CA -0.662 62.268 63.100 -0.283 0.000 0.810 150 P CB 0.789 31.873 31.700 -1.027 0.000 1.008 151 Q N 0.126 120.126 119.800 0.333 0.000 2.340 151 Q HA 0.418 4.758 4.340 -0.001 0.000 0.249 151 Q C 1.078 177.282 176.000 0.341 0.000 0.957 151 Q CA 0.223 56.230 55.803 0.340 0.000 0.882 151 Q CB 0.393 29.305 28.738 0.290 0.000 1.235 151 Q HN 0.877 nan 8.270 nan 0.000 0.439 152 G N 1.235 110.207 108.800 0.288 0.000 2.258 152 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.233 152 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.233 152 G C -0.667 174.410 174.900 0.295 0.000 1.006 152 G CA -0.120 45.209 45.100 0.383 0.000 0.620 152 G HN 0.656 nan 8.290 nan 0.000 0.511 153 W N 3.171 124.334 121.300 -0.228 0.000 2.338 153 W HA 0.725 5.384 4.660 -0.001 0.000 0.307 153 W C 0.964 177.186 176.519 -0.494 0.000 1.167 153 W CA -0.919 56.076 57.345 -0.582 0.000 1.208 153 W CB 0.783 29.659 29.460 -0.973 0.000 1.228 153 W HN -0.014 nan 8.180 nan 0.000 0.499 154 K N 3.695 123.470 120.400 -1.041 0.000 2.551 154 K HA 0.010 4.330 4.320 -0.001 0.000 0.192 154 K C 1.746 177.591 176.600 -1.259 0.000 1.027 154 K CA 0.658 56.236 56.287 -1.182 0.000 1.059 154 K CB 0.081 31.478 32.500 -1.839 0.000 0.831 154 K HN 0.794 nan 8.250 nan 0.000 0.508 155 G N 0.511 107.875 108.800 -2.394 0.000 2.408 155 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.215 155 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.215 155 G C 1.533 175.736 174.900 -1.161 0.000 1.156 155 G CA 0.174 43.889 45.100 -2.307 0.000 0.793 155 G HN 0.150 nan 8.290 nan 0.000 0.535 156 S N 1.531 116.632 115.700 -0.998 0.000 2.348 156 S HA -0.063 4.407 4.470 -0.001 0.000 0.221 156 S C 0.276 174.393 174.600 -0.806 0.000 1.033 156 S CA 1.599 59.329 58.200 -0.783 0.000 1.010 156 S CB -0.710 61.868 63.200 -1.036 0.000 0.891 156 S HN 0.377 nan 8.310 nan 0.000 0.442 157 P HA -0.015 nan 4.420 nan 0.000 0.218 157 P C 1.242 178.513 177.300 -0.048 0.000 1.149 157 P CA 1.403 64.399 63.100 -0.174 0.000 0.817 157 P CB -0.119 31.522 31.700 -0.098 0.000 0.785 158 A N 0.344 123.082 122.820 -0.137 0.000 1.902 158 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 158 A C 2.166 179.765 177.584 0.025 0.000 1.181 158 A CA 1.483 53.500 52.037 -0.033 0.000 0.623 158 A CB -1.354 17.652 19.000 0.011 0.000 0.818 158 A HN 0.048 nan 8.150 nan 0.000 0.443 159 I N -2.069 118.520 120.570 0.032 0.000 2.676 159 I HA -0.060 4.109 4.170 -0.001 0.000 0.259 159 I C 1.831 178.049 176.117 0.168 0.000 1.194 159 I CA 0.937 62.304 61.300 0.112 0.000 1.473 159 I CB -1.170 36.897 38.000 0.112 0.000 1.096 159 I HN 0.424 nan 8.210 nan 0.000 0.443 160 F N 0.783 120.743 119.950 0.016 0.000 2.721 160 F HA 0.123 4.649 4.527 -0.001 0.000 0.301 160 F C 2.302 178.136 175.800 0.056 0.000 1.096 160 F CA 0.138 58.191 58.000 0.087 0.000 1.308 160 F CB 0.060 39.195 39.000 0.226 0.000 1.086 160 F HN -0.061 nan 8.300 nan 0.000 0.587 161 Q N -0.028 119.861 119.800 0.148 0.000 2.096 161 Q HA -0.260 4.079 4.340 -0.001 0.000 0.208 161 Q C 2.412 178.391 176.000 -0.035 0.000 0.993 161 Q CA 2.006 57.848 55.803 0.064 0.000 0.862 161 Q CB -0.716 28.041 28.738 0.031 0.000 0.915 161 Q HN 0.396 nan 8.270 nan 0.000 0.416 162 S N -0.171 115.485 115.700 -0.074 0.000 2.353 162 S HA -0.121 4.348 4.470 -0.001 0.000 0.222 162 S C 2.019 176.497 174.600 -0.204 0.000 1.035 162 S CA 1.672 59.809 58.200 -0.106 0.000 1.025 162 S CB -0.034 63.119 63.200 -0.079 0.000 0.902 162 S HN 0.402 nan 8.310 nan 0.000 0.440 163 S N 0.717 116.176 115.700 -0.401 0.000 2.453 163 S HA 0.022 4.492 4.470 -0.001 0.000 0.231 163 S C 1.694 175.931 174.600 -0.606 0.000 1.005 163 S CA 1.090 58.939 58.200 -0.586 0.000 0.949 163 S CB -0.242 62.366 63.200 -0.985 0.000 0.774 163 S HN 0.531 nan 8.310 nan 0.000 0.510 164 M N 2.599 121.937 119.600 -0.437 0.000 2.160 164 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 164 M C 2.250 178.461 176.300 -0.149 0.000 1.073 164 M CA 1.905 57.134 55.300 -0.118 0.000 1.142 164 M CB -1.121 31.593 32.600 0.190 0.000 1.358 164 M HN 0.348 nan 8.290 nan 0.000 0.422 165 T N -1.851 112.636 114.554 -0.111 0.000 2.867 165 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 165 T C 1.942 176.569 174.700 -0.122 0.000 1.057 165 T CA 1.488 63.537 62.100 -0.085 0.000 1.136 165 T CB -0.608 68.234 68.868 -0.044 0.000 0.874 165 T HN 0.511 nan 8.240 nan 0.000 0.466 166 K N 1.126 121.429 120.400 -0.161 0.000 2.044 166 K HA -0.104 4.215 4.320 -0.001 0.000 0.210 166 K C 2.273 178.715 176.600 -0.263 0.000 1.049 166 K CA 1.869 58.059 56.287 -0.161 0.000 0.927 166 K CB -0.460 31.949 32.500 -0.151 0.000 0.713 166 K HN 0.481 nan 8.250 nan 0.000 0.443 167 I N 0.957 121.225 120.570 -0.502 0.000 2.361 167 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 167 I C 1.860 177.766 176.117 -0.353 0.000 1.133 167 I CA 0.974 61.836 61.300 -0.730 0.000 1.413 167 I CB -0.037 37.382 38.000 -0.968 0.000 1.073 167 I HN 0.190 nan 8.210 nan 0.000 0.424 168 L N -0.434 120.655 121.223 -0.223 0.000 2.585 168 L HA 0.048 4.387 4.340 -0.001 0.000 0.226 168 L C 2.245 179.078 176.870 -0.063 0.000 1.113 168 L CA -0.065 54.696 54.840 -0.133 0.000 0.876 168 L CB -0.298 41.713 42.059 -0.080 0.000 1.072 168 L HN 0.067 nan 8.230 nan 0.000 0.468 169 E N 1.380 121.540 120.200 -0.067 0.000 2.095 169 E HA -0.231 4.119 4.350 -0.001 0.000 0.212 169 E C -0.393 176.197 176.600 -0.017 0.000 1.044 169 E CA 2.132 58.514 56.400 -0.030 0.000 0.857 169 E CB -1.264 28.425 29.700 -0.018 0.000 0.764 169 E HN 0.307 nan 8.360 nan 0.000 0.462 170 P HA -0.088 nan 4.420 nan 0.000 0.216 170 P C 1.550 178.822 177.300 -0.047 0.000 1.153 170 P CA 0.911 64.014 63.100 0.005 0.000 0.844 170 P CB -0.282 31.468 31.700 0.084 0.000 0.787 171 F N 0.849 120.614 119.950 -0.309 0.000 2.171 171 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 171 F C 2.201 177.902 175.800 -0.166 0.000 1.090 171 F CA 1.450 59.245 58.000 -0.341 0.000 1.293 171 F CB -0.276 38.399 39.000 -0.542 0.000 1.013 171 F HN -0.289 nan 8.300 nan 0.000 0.486 172 R N 0.270 120.753 120.500 -0.029 0.000 2.073 172 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 172 R C 2.420 178.646 176.300 -0.123 0.000 1.134 172 R CA 1.561 57.618 56.100 -0.071 0.000 0.952 172 R CB -0.473 29.827 30.300 -0.000 0.000 0.850 172 R HN 0.219 nan 8.270 nan 0.000 0.433 173 K N 1.047 121.393 120.400 -0.090 0.000 2.063 173 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 173 K C 1.888 178.420 176.600 -0.115 0.000 1.048 173 K CA 1.714 57.955 56.287 -0.077 0.000 0.928 173 K CB 0.073 32.548 32.500 -0.042 0.000 0.713 173 K HN 0.283 nan 8.250 nan 0.000 0.442 174 Q N -0.309 119.390 119.800 -0.168 0.000 2.331 174 Q HA 0.016 4.355 4.340 -0.001 0.000 0.203 174 Q C -0.154 175.694 176.000 -0.254 0.000 0.944 174 Q CA 0.572 56.268 55.803 -0.179 0.000 0.892 174 Q CB 0.304 28.951 28.738 -0.152 0.000 0.983 174 Q HN 0.321 nan 8.270 nan 0.000 0.482 175 N N 0.965 119.439 118.700 -0.377 0.000 2.790 175 N HA 0.141 4.880 4.740 -0.001 0.000 0.256 175 N C -2.414 172.954 175.510 -0.236 0.000 1.409 175 N CA -0.935 51.909 53.050 -0.343 0.000 0.799 175 N CB 1.405 39.560 38.487 -0.553 0.000 1.170 175 N HN 0.031 nan 8.380 nan 0.000 0.507 176 P HA -0.056 nan 4.420 nan 0.000 0.223 176 P C 0.253 177.513 177.300 -0.067 0.000 1.151 176 P CA 1.044 64.088 63.100 -0.093 0.000 0.787 176 P CB 0.427 32.086 31.700 -0.068 0.000 0.788 177 D N -0.251 120.109 120.400 -0.068 0.000 2.325 177 D HA 0.166 4.805 4.640 -0.001 0.000 0.234 177 D C 0.615 176.900 176.300 -0.025 0.000 1.122 177 D CA 0.244 54.219 54.000 -0.041 0.000 0.850 177 D CB -0.051 40.728 40.800 -0.035 0.000 0.921 177 D HN 0.287 nan 8.370 nan 0.000 0.513 178 I N 0.769 121.321 120.570 -0.030 0.000 2.441 178 I HA 0.187 4.356 4.170 -0.001 0.000 0.295 178 I C -0.237 175.912 176.117 0.053 0.000 0.994 178 I CA -0.952 60.362 61.300 0.023 0.000 1.144 178 I CB 2.472 40.495 38.000 0.039 0.000 1.314 178 I HN -0.381 nan 8.210 nan 0.000 0.445 179 V N 7.362 127.317 119.914 0.069 0.000 2.407 179 V HA 0.444 4.563 4.120 -0.001 0.000 0.278 179 V C -0.010 176.153 176.094 0.114 0.000 1.037 179 V CA -0.369 61.971 62.300 0.066 0.000 0.900 179 V CB 1.403 33.240 31.823 0.024 0.000 0.983 179 V HN 0.453 nan 8.190 nan 0.000 0.459 180 I N 5.635 126.281 120.570 0.126 0.000 2.439 180 I HA 0.413 4.582 4.170 -0.001 0.000 0.285 180 I C -1.297 174.942 176.117 0.203 0.000 1.021 180 I CA -0.607 60.782 61.300 0.149 0.000 1.091 180 I CB 1.664 39.729 38.000 0.109 0.000 1.242 180 I HN 0.662 nan 8.210 nan 0.000 0.439 181 Y N 6.578 126.948 120.300 0.116 0.000 2.446 181 Y HA 0.510 5.060 4.550 -0.001 0.000 0.345 181 Y C -0.726 175.317 175.900 0.239 0.000 0.984 181 Y CA -0.725 57.456 58.100 0.134 0.000 1.058 181 Y CB 1.705 40.210 38.460 0.075 0.000 1.220 181 Y HN 0.561 nan 8.280 nan 0.000 0.455 182 Q N 4.942 124.482 119.800 -0.433 0.000 2.312 182 Q HA 0.400 4.740 4.340 -0.001 0.000 0.263 182 Q C -2.327 173.377 176.000 -0.494 0.000 0.995 182 Q CA -0.896 54.728 55.803 -0.299 0.000 0.853 182 Q CB 1.539 30.228 28.738 -0.081 0.000 1.300 182 Q HN 0.791 nan 8.270 nan 0.000 0.448 183 Y N 6.674 126.835 120.300 -0.231 0.000 2.315 183 Y HA 0.278 4.827 4.550 -0.001 0.000 0.324 183 Y C -0.140 175.828 175.900 0.113 0.000 1.062 183 Y CA -0.480 57.575 58.100 -0.075 0.000 1.159 183 Y CB 0.733 39.207 38.460 0.023 0.000 1.145 183 Y HN 0.918 nan 8.280 nan 0.000 0.442 184 M N 1.347 120.722 119.600 -0.375 0.000 7.319 184 M HA -0.376 4.104 4.480 -0.001 0.000 0.305 184 M C 0.173 176.545 176.300 0.119 0.000 0.480 184 M CA 2.109 57.310 55.300 -0.164 0.000 1.311 184 M CB -1.384 31.169 32.600 -0.079 0.000 0.421 184 M HN 0.653 nan 8.290 nan 0.000 0.673 185 D N 1.325 121.834 120.400 0.182 0.000 2.339 185 D HA 0.198 4.837 4.640 -0.001 0.000 0.217 185 D C -0.117 176.181 176.300 -0.002 0.000 1.050 185 D CA 0.499 54.564 54.000 0.109 0.000 0.856 185 D CB 0.030 40.880 40.800 0.083 0.000 0.922 185 D HN 0.356 nan 8.370 nan 0.000 0.518 186 D N 0.621 121.077 120.400 0.095 0.000 2.248 186 D HA 0.267 4.907 4.640 -0.001 0.000 0.246 186 D C -0.372 175.916 176.300 -0.020 0.000 1.027 186 D CA -0.620 53.386 54.000 0.010 0.000 0.853 186 D CB 2.570 43.420 40.800 0.084 0.000 1.243 186 D HN -0.135 nan 8.370 nan 0.000 0.462 187 L N 2.133 123.264 121.223 -0.155 0.000 2.295 187 L HA 0.292 4.632 4.340 -0.001 0.000 0.285 187 L C -1.117 175.608 176.870 -0.240 0.000 1.035 187 L CA -0.565 54.209 54.840 -0.110 0.000 0.806 187 L CB 0.576 42.563 42.059 -0.119 0.000 1.214 187 L HN 0.254 nan 8.230 nan 0.000 0.426 188 Y N 3.762 124.091 120.300 0.048 0.000 2.342 188 Y HA 0.547 5.096 4.550 -0.001 0.000 0.338 188 Y C -0.139 175.805 175.900 0.075 0.000 0.965 188 Y CA -0.662 57.489 58.100 0.085 0.000 1.159 188 Y CB 1.561 40.147 38.460 0.211 0.000 1.157 188 Y HN 0.203 nan 8.280 nan 0.000 0.486 189 V N 3.462 123.439 119.914 0.106 0.000 2.407 189 V HA 0.844 4.963 4.120 -0.001 0.000 0.291 189 V C 0.190 176.384 176.094 0.166 0.000 1.018 189 V CA -0.690 61.674 62.300 0.107 0.000 0.842 189 V CB 1.358 33.194 31.823 0.021 0.000 0.996 189 V HN 0.897 nan 8.190 nan 0.000 0.426 190 G N 2.721 111.621 108.800 0.167 0.000 2.574 190 G HA2 0.871 4.831 3.960 -0.001 0.000 0.299 190 G HA3 0.871 4.831 3.960 -0.001 0.000 0.299 190 G C -0.754 174.247 174.900 0.168 0.000 1.298 190 G CA -0.094 45.109 45.100 0.173 0.000 0.952 190 G HN 1.074 nan 8.290 nan 0.000 0.477 191 S N -1.084 114.714 115.700 0.163 0.000 2.636 191 S HA 0.487 4.957 4.470 -0.001 0.000 0.266 191 S C -1.116 173.524 174.600 0.068 0.000 1.147 191 S CA -0.664 57.618 58.200 0.137 0.000 0.815 191 S CB 1.928 65.269 63.200 0.235 0.000 1.119 191 S HN 0.332 nan 8.310 nan 0.000 0.470 192 D N 0.516 120.946 120.400 0.049 0.000 2.433 192 D HA 0.311 4.950 4.640 -0.001 0.000 0.211 192 D C 0.501 176.819 176.300 0.030 0.000 1.114 192 D CA -0.021 53.987 54.000 0.014 0.000 0.837 192 D CB 0.092 40.890 40.800 -0.004 0.000 0.984 192 D HN 0.445 nan 8.370 nan 0.000 0.505 193 L N 1.491 122.759 121.223 0.075 0.000 2.483 193 L HA -0.005 4.334 4.340 -0.001 0.000 0.277 193 L C 1.102 178.013 176.870 0.068 0.000 1.248 193 L CA -0.151 54.736 54.840 0.078 0.000 0.825 193 L CB 0.021 42.150 42.059 0.116 0.000 1.096 193 L HN -0.013 nan 8.230 nan 0.000 0.512 194 E N 0.937 121.169 120.200 0.054 0.000 2.398 194 E HA -0.051 4.298 4.350 -0.001 0.000 0.263 194 E C 0.752 177.398 176.600 0.077 0.000 1.046 194 E CA -0.281 56.143 56.400 0.041 0.000 0.908 194 E CB 0.618 30.335 29.700 0.029 0.000 0.963 194 E HN 0.449 nan 8.360 nan 0.000 0.431 195 I N 3.561 124.165 120.570 0.056 0.000 2.248 195 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 195 I C 1.672 177.874 176.117 0.141 0.000 1.107 195 I CA 2.444 63.802 61.300 0.097 0.000 1.373 195 I CB -0.799 37.232 38.000 0.052 0.000 1.055 195 I HN 0.783 nan 8.210 nan 0.000 0.418 196 G N -0.627 108.228 108.800 0.092 0.000 2.394 196 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 196 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 196 G C 1.440 176.390 174.900 0.083 0.000 1.165 196 G CA 0.629 45.777 45.100 0.080 0.000 0.784 196 G HN 0.587 nan 8.290 nan 0.000 0.535 197 Q N -0.619 119.231 119.800 0.084 0.000 2.230 197 Q HA -0.043 4.296 4.340 -0.001 0.000 0.202 197 Q C 2.123 178.175 176.000 0.087 0.000 0.963 197 Q CA 1.123 56.968 55.803 0.070 0.000 0.866 197 Q CB -0.198 28.575 28.738 0.059 0.000 0.931 197 Q HN 0.706 nan 8.270 nan 0.000 0.452 198 H N 1.540 120.637 119.070 0.045 0.000 2.299 198 H HA 0.010 4.566 4.556 -0.001 0.000 0.302 198 H C 1.975 177.337 175.328 0.057 0.000 1.078 198 H CA 1.662 57.742 56.048 0.054 0.000 1.323 198 H CB 0.256 30.051 29.762 0.056 0.000 1.381 198 H HN 0.024 nan 8.280 nan 0.000 0.498 199 R N -0.619 119.932 120.500 0.086 0.000 2.120 199 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 199 R C 2.155 178.445 176.300 -0.017 0.000 1.123 199 R CA 1.635 57.752 56.100 0.029 0.000 0.975 199 R CB -0.297 30.057 30.300 0.089 0.000 0.866 199 R HN 0.396 nan 8.270 nan 0.000 0.446 200 T N 1.045 115.604 114.554 0.008 0.000 2.777 200 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 200 T C 1.582 176.295 174.700 0.022 0.000 1.040 200 T CA 1.126 63.237 62.100 0.018 0.000 1.141 200 T CB -0.045 68.842 68.868 0.032 0.000 0.868 200 T HN 0.023 nan 8.240 nan 0.000 0.444 201 K N 0.679 121.083 120.400 0.007 0.000 2.362 201 K HA 0.148 4.468 4.320 -0.001 0.000 0.200 201 K C 1.816 178.447 176.600 0.053 0.000 1.046 201 K CA 0.341 56.678 56.287 0.085 0.000 0.952 201 K CB -0.327 32.214 32.500 0.068 0.000 0.753 201 K HN 0.283 nan 8.250 nan 0.000 0.466 202 I N 0.085 120.602 120.570 -0.089 0.000 2.333 202 I HA -0.120 4.049 4.170 -0.001 0.000 0.246 202 I C 2.041 178.105 176.117 -0.088 0.000 1.106 202 I CA 1.036 62.258 61.300 -0.130 0.000 1.411 202 I CB -0.788 37.124 38.000 -0.146 0.000 1.082 202 I HN 0.178 nan 8.210 nan 0.000 0.420 203 E N 1.553 121.729 120.200 -0.040 0.000 2.110 203 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 203 E C 2.092 178.688 176.600 -0.006 0.000 0.988 203 E CA 1.563 57.949 56.400 -0.024 0.000 0.804 203 E CB -0.207 29.489 29.700 -0.006 0.000 0.745 203 E HN 0.447 nan 8.360 nan 0.000 0.458 204 E N -0.168 120.061 120.200 0.048 0.000 2.118 204 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 204 E C 2.132 178.814 176.600 0.138 0.000 0.992 204 E CA 1.111 57.590 56.400 0.133 0.000 0.804 204 E CB -0.222 29.644 29.700 0.277 0.000 0.741 204 E HN 0.384 nan 8.360 nan 0.000 0.458 205 L N 0.280 121.446 121.223 -0.096 0.000 2.056 205 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 205 L C 2.497 179.267 176.870 -0.167 0.000 1.078 205 L CA 1.256 55.832 54.840 -0.439 0.000 0.749 205 L CB -0.131 41.467 42.059 -0.769 0.000 0.901 205 L HN 0.121 nan 8.230 nan 0.000 0.433 206 R N -0.940 119.489 120.500 -0.118 0.000 2.148 206 R HA -0.140 4.200 4.340 -0.001 0.000 0.227 206 R C 2.236 178.516 176.300 -0.034 0.000 1.103 206 R CA 0.738 56.791 56.100 -0.078 0.000 0.983 206 R CB -0.013 30.245 30.300 -0.070 0.000 0.874 206 R HN 0.405 nan 8.270 nan 0.000 0.451 207 Q N -0.215 119.561 119.800 -0.041 0.000 2.084 207 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 207 Q C 1.915 177.876 176.000 -0.064 0.000 0.978 207 Q CA 1.464 57.226 55.803 -0.069 0.000 0.844 207 Q CB -0.267 28.397 28.738 -0.124 0.000 0.898 207 Q HN 0.579 nan 8.270 nan 0.000 0.426 208 H N -0.037 119.035 119.070 0.003 0.000 2.293 208 H HA -0.105 4.450 4.556 -0.001 0.000 0.300 208 H C 2.118 177.496 175.328 0.084 0.000 1.082 208 H CA 1.058 57.133 56.048 0.045 0.000 1.308 208 H CB -0.062 29.675 29.762 -0.042 0.000 1.375 208 H HN 0.117 nan 8.280 nan 0.000 0.495 209 L N 0.673 121.959 121.223 0.104 0.000 2.013 209 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 209 L C 2.645 179.614 176.870 0.165 0.000 1.073 209 L CA 1.060 55.940 54.840 0.066 0.000 0.753 209 L CB -1.335 40.707 42.059 -0.029 0.000 0.890 209 L HN 0.205 nan 8.230 nan 0.000 0.432 210 L N -0.752 120.535 121.223 0.106 0.000 2.261 210 L HA -0.167 4.172 4.340 -0.001 0.000 0.216 210 L C 2.293 179.236 176.870 0.123 0.000 1.114 210 L CA 1.366 56.256 54.840 0.084 0.000 0.777 210 L CB -0.501 41.575 42.059 0.029 0.000 0.910 210 L HN 0.088 nan 8.230 nan 0.000 0.440 211 R N -1.919 118.711 120.500 0.217 0.000 2.307 211 R HA -0.038 4.302 4.340 -0.001 0.000 0.199 211 R C 0.667 176.987 176.300 0.034 0.000 1.000 211 R CA 0.753 56.934 56.100 0.136 0.000 1.023 211 R CB -0.391 30.011 30.300 0.170 0.000 0.908 211 R HN 0.504 nan 8.270 nan 0.000 0.473 212 W N -1.227 120.092 121.300 0.032 0.000 2.534 212 W HA 0.473 5.133 4.660 -0.001 0.000 0.339 212 W C 0.020 176.568 176.519 0.048 0.000 0.961 212 W CA 0.062 57.440 57.345 0.055 0.000 1.545 212 W CB 0.536 30.048 29.460 0.086 0.000 1.104 212 W HN 0.024 nan 8.180 nan 0.000 0.538 213 G N 2.606 111.530 108.800 0.206 0.000 2.826 213 G HA2 0.109 4.068 3.960 -0.001 0.000 0.623 213 G HA3 0.109 4.068 3.960 -0.001 0.000 0.623 213 G C -1.425 173.511 174.900 0.060 0.000 1.127 213 G CA -0.482 44.683 45.100 0.109 0.000 1.165 213 G HN 0.270 nan 8.290 nan 0.000 0.504 214 L N 3.053 124.290 121.223 0.023 0.000 3.096 214 L HA 0.488 4.828 4.340 -0.001 0.000 0.242 214 L C 0.422 177.270 176.870 -0.036 0.000 0.957 214 L CA 0.386 55.205 54.840 -0.035 0.000 1.141 214 L CB 0.990 43.017 42.059 -0.054 0.000 1.584 214 L HN 1.140 nan 8.230 nan 0.000 0.570 233 E N 2.076 122.358 120.200 0.138 0.000 2.133 233 E HA 0.463 4.812 4.350 -0.001 0.000 0.274 233 E C -1.514 174.960 176.600 -0.210 0.000 0.930 233 E CA -0.964 55.391 56.400 -0.075 0.000 0.770 233 E CB 2.387 32.065 29.700 -0.035 0.000 1.104 233 E HN 0.359 nan 8.360 nan 0.000 0.403 234 L N 2.986 124.022 121.223 -0.312 0.000 2.322 234 L HA 0.276 4.615 4.340 -0.001 0.000 0.279 234 L C -0.110 176.390 176.870 -0.617 0.000 1.036 234 L CA -0.626 54.074 54.840 -0.233 0.000 0.807 234 L CB 0.737 42.809 42.059 0.023 0.000 1.226 234 L HN 0.535 nan 8.230 nan 0.000 0.433 235 H N 3.455 122.491 119.070 -0.058 0.000 2.348 235 H HA 0.261 4.816 4.556 -0.001 0.000 0.232 235 H C -1.868 173.133 175.328 -0.545 0.000 1.419 235 H CA -1.592 54.327 56.048 -0.214 0.000 1.416 235 H CB 0.809 30.525 29.762 -0.076 0.000 1.510 235 H HN 0.353 nan 8.280 nan 0.000 0.507 236 P HA -0.143 nan 4.420 nan 0.000 0.219 236 P C 1.164 177.933 177.300 -0.885 0.000 1.146 236 P CA 1.076 63.110 63.100 -1.776 0.000 0.808 236 P CB 0.629 31.559 31.700 -1.283 0.000 0.779 237 D N -0.013 120.139 120.400 -0.414 0.000 2.092 237 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 237 D C 1.453 177.722 176.300 -0.051 0.000 0.994 237 D CA 1.139 55.038 54.000 -0.168 0.000 0.828 237 D CB -0.570 40.168 40.800 -0.104 0.000 0.963 237 D HN 0.156 nan 8.370 nan 0.000 0.450 238 K N 0.246 120.634 120.400 -0.021 0.000 2.664 238 K HA -0.086 4.234 4.320 -0.001 0.000 0.193 238 K C -0.177 176.622 176.600 0.331 0.000 1.028 238 K CA 0.168 56.531 56.287 0.126 0.000 1.005 238 K CB -0.272 32.311 32.500 0.139 0.000 0.815 238 K HN 0.249 nan 8.250 nan 0.000 0.496 239 W N 2.405 123.742 121.300 0.062 0.000 2.342 239 W HA 0.149 4.809 4.660 -0.001 0.000 0.310 239 W C 0.745 177.294 176.519 0.050 0.000 1.128 239 W CA -0.890 56.493 57.345 0.063 0.000 1.322 239 W CB 0.068 29.554 29.460 0.044 0.000 1.251 239 W HN -0.062 nan 8.180 nan 0.000 0.439 240 T N -0.798 113.911 114.554 0.258 0.000 2.906 240 T HA 0.644 4.993 4.350 -0.001 0.000 0.295 240 T C -0.078 174.697 174.700 0.125 0.000 1.075 240 T CA -1.003 61.196 62.100 0.165 0.000 1.005 240 T CB 1.396 70.338 68.868 0.122 0.000 1.136 240 T HN 0.299 nan 8.240 nan 0.000 0.498 241 V N -0.123 119.852 119.914 0.102 0.000 3.139 241 V HA 0.376 4.495 4.120 -0.001 0.000 0.307 241 V C 0.178 176.310 176.094 0.063 0.000 1.095 241 V CA -0.551 61.796 62.300 0.078 0.000 1.160 241 V CB 0.275 32.152 31.823 0.090 0.000 1.003 241 V HN 0.900 nan 8.190 nan 0.000 0.489 242 Q N 3.110 122.935 119.800 0.041 0.000 2.503 242 Q HA 0.444 4.783 4.340 -0.001 0.000 0.227 242 Q C -2.414 173.642 176.000 0.094 0.000 1.109 242 Q CA -1.831 54.005 55.803 0.054 0.000 0.922 242 Q CB 1.065 29.817 28.738 0.023 0.000 1.249 242 Q HN 0.723 nan 8.270 nan 0.000 0.530 243 P HA 0.018 nan 4.420 nan 0.000 0.269 243 P C -0.325 177.047 177.300 0.119 0.000 1.217 243 P CA -0.293 62.850 63.100 0.071 0.000 0.783 243 P CB 0.517 32.230 31.700 0.022 0.000 0.898 244 I N 1.377 122.022 120.570 0.124 0.000 2.581 244 I HA -0.018 4.151 4.170 -0.001 0.000 0.285 244 I C 0.091 176.270 176.117 0.103 0.000 1.129 244 I CA 0.427 61.842 61.300 0.191 0.000 1.397 244 I CB -0.317 37.827 38.000 0.241 0.000 1.399 244 I HN -0.003 nan 8.210 nan 0.000 0.537 245 V N 7.377 127.363 119.914 0.119 0.000 2.465 245 V HA 0.346 4.465 4.120 -0.001 0.000 0.279 245 V C 0.271 176.422 176.094 0.094 0.000 1.045 245 V CA -0.795 61.556 62.300 0.084 0.000 0.938 245 V CB 1.069 32.939 31.823 0.078 0.000 0.986 245 V HN 0.393 nan 8.190 nan 0.000 0.467 246 L N 6.623 127.895 121.223 0.082 0.000 2.272 246 L HA 0.461 4.800 4.340 -0.001 0.000 0.289 246 L C -2.025 174.922 176.870 0.128 0.000 1.032 246 L CA -1.708 53.198 54.840 0.110 0.000 0.810 246 L CB 1.431 43.545 42.059 0.092 0.000 1.205 246 L HN 0.457 nan 8.230 nan 0.000 0.422 247 P HA 0.027 nan 4.420 nan 0.000 0.264 247 P C -0.637 176.740 177.300 0.128 0.000 1.193 247 P CA 0.017 63.179 63.100 0.102 0.000 0.763 247 P CB 1.071 32.817 31.700 0.076 0.000 0.810 248 E N 3.099 123.323 120.200 0.040 0.000 2.216 248 E HA 0.255 4.604 4.350 -0.001 0.000 0.279 248 E C -0.646 175.869 176.600 -0.140 0.000 0.997 248 E CA -0.562 55.860 56.400 0.036 0.000 0.817 248 E CB 0.695 30.417 29.700 0.038 0.000 1.096 248 E HN 0.242 nan 8.360 nan 0.000 0.393 249 K N 2.652 122.910 120.400 -0.237 0.000 2.536 249 K HA 0.171 4.490 4.320 -0.001 0.000 0.269 249 K C -0.468 175.915 176.600 -0.362 0.000 0.965 249 K CA -0.411 55.556 56.287 -0.534 0.000 0.860 249 K CB 1.656 33.346 32.500 -1.350 0.000 1.423 249 K HN 0.532 nan 8.250 nan 0.000 0.438 250 D N -0.708 119.501 120.400 -0.318 0.000 2.214 250 D HA 0.005 4.644 4.640 -0.001 0.000 0.217 250 D C 0.782 177.000 176.300 -0.136 0.000 0.973 250 D CA 0.447 54.354 54.000 -0.155 0.000 0.880 250 D CB 0.066 40.796 40.800 -0.117 0.000 1.031 250 D HN 0.231 nan 8.370 nan 0.000 0.468 251 S N -1.805 113.769 115.700 -0.210 0.000 2.767 251 S HA 0.618 5.088 4.470 -0.001 0.000 0.300 251 S C -1.766 172.660 174.600 -0.290 0.000 1.123 251 S CA -0.855 57.279 58.200 -0.109 0.000 0.992 251 S CB 0.541 63.712 63.200 -0.048 0.000 1.138 251 S HN 0.298 nan 8.310 nan 0.000 0.550 252 W N 0.609 121.911 121.300 0.004 0.000 3.097 252 W HA 0.381 5.041 4.660 -0.001 0.000 0.335 252 W C -0.110 176.413 176.519 0.006 0.000 1.114 252 W CA -0.657 56.691 57.345 0.006 0.000 1.231 252 W CB 1.307 30.771 29.460 0.006 0.000 1.388 252 W HN 0.754 nan 8.180 nan 0.000 0.485 253 T N -1.793 112.898 114.554 0.228 0.000 2.902 253 T HA 0.328 4.678 4.350 -0.001 0.000 0.280 253 T C 0.866 175.662 174.700 0.160 0.000 0.992 253 T CA -0.694 61.494 62.100 0.148 0.000 1.015 253 T CB 1.263 70.184 68.868 0.088 0.000 1.044 253 T HN 0.222 nan 8.240 nan 0.000 0.520 254 V N 1.540 121.515 119.914 0.102 0.000 2.255 254 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 254 V C 2.867 179.015 176.094 0.089 0.000 1.051 254 V CA 2.399 64.746 62.300 0.079 0.000 1.018 254 V CB -1.451 30.403 31.823 0.052 0.000 0.641 254 V HN 1.000 nan 8.190 nan 0.000 0.445 255 N N 0.840 119.589 118.700 0.083 0.000 2.037 255 N HA -0.243 4.496 4.740 -0.001 0.000 0.196 255 N C 1.524 177.105 175.510 0.118 0.000 1.034 255 N CA 2.216 55.315 53.050 0.081 0.000 0.861 255 N CB -0.453 38.071 38.487 0.061 0.000 1.039 255 N HN 0.481 nan 8.380 nan 0.000 0.427 256 D N -0.258 120.238 120.400 0.159 0.000 2.158 256 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 256 D C 1.954 178.444 176.300 0.317 0.000 0.995 256 D CA 1.007 55.157 54.000 0.249 0.000 0.846 256 D CB -0.169 40.818 40.800 0.312 0.000 0.941 256 D HN 0.497 nan 8.370 nan 0.000 0.456 257 I N 0.635 121.344 120.570 0.232 0.000 2.480 257 I HA -0.180 3.989 4.170 -0.001 0.000 0.251 257 I C 2.451 178.604 176.117 0.059 0.000 1.124 257 I CA 0.481 61.833 61.300 0.087 0.000 1.444 257 I CB -0.219 37.773 38.000 -0.013 0.000 1.098 257 I HN -0.078 nan 8.210 nan 0.000 0.428 258 Q N 1.083 120.928 119.800 0.075 0.000 2.030 258 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 258 Q C 2.177 178.236 176.000 0.098 0.000 0.986 258 Q CA 1.492 57.336 55.803 0.069 0.000 0.843 258 Q CB -0.289 28.489 28.738 0.067 0.000 0.904 258 Q HN 0.253 nan 8.270 nan 0.000 0.420 259 K N 1.171 121.644 120.400 0.121 0.000 2.034 259 K HA -0.161 4.158 4.320 -0.001 0.000 0.214 259 K C 1.921 178.617 176.600 0.160 0.000 1.051 259 K CA 1.186 57.563 56.287 0.150 0.000 0.931 259 K CB -0.751 31.837 32.500 0.147 0.000 0.715 259 K HN 0.162 nan 8.250 nan 0.000 0.446 260 L N 0.057 121.366 121.223 0.144 0.000 2.012 260 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 260 L C 1.962 178.860 176.870 0.047 0.000 1.073 260 L CA 1.321 56.224 54.840 0.106 0.000 0.748 260 L CB -0.187 41.903 42.059 0.052 0.000 0.891 260 L HN 0.017 nan 8.230 nan 0.000 0.431 261 V N -0.306 119.623 119.914 0.025 0.000 2.427 261 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 261 V C 2.595 178.687 176.094 -0.003 0.000 1.051 261 V CA 1.756 64.053 62.300 -0.005 0.000 1.048 261 V CB -1.271 30.547 31.823 -0.009 0.000 0.666 261 V HN 0.636 nan 8.190 nan 0.000 0.456 262 G N -0.436 108.393 108.800 0.050 0.000 2.422 262 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 262 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 262 G C 1.654 176.455 174.900 -0.166 0.000 1.146 262 G CA 1.058 46.184 45.100 0.043 0.000 0.769 262 G HN 0.498 nan 8.290 nan 0.000 0.547 263 K N -0.307 120.064 120.400 -0.049 0.000 2.103 263 K HA 0.198 4.518 4.320 -0.001 0.000 0.204 263 K C 2.415 179.004 176.600 -0.019 0.000 1.052 263 K CA 0.389 56.625 56.287 -0.084 0.000 0.945 263 K CB -0.177 32.416 32.500 0.154 0.000 0.722 263 K HN 0.304 nan 8.250 nan 0.000 0.443 264 L N 0.849 122.050 121.223 -0.036 0.000 2.109 264 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 264 L C 2.186 178.989 176.870 -0.112 0.000 1.086 264 L CA 1.161 55.963 54.840 -0.064 0.000 0.760 264 L CB -0.524 41.499 42.059 -0.059 0.000 0.910 264 L HN 0.337 nan 8.230 nan 0.000 0.437 265 N N -0.023 118.601 118.700 -0.125 0.000 2.104 265 N HA -0.305 4.434 4.740 -0.001 0.000 0.190 265 N C 1.786 177.185 175.510 -0.185 0.000 1.024 265 N CA 1.774 54.740 53.050 -0.140 0.000 0.853 265 N CB -0.344 38.070 38.487 -0.122 0.000 1.008 265 N HN 0.439 nan 8.380 nan 0.000 0.424 266 W N 0.751 121.734 121.300 -0.527 0.000 2.453 266 W HA 0.265 4.924 4.660 -0.001 0.000 0.289 266 W C 2.154 178.540 176.519 -0.221 0.000 1.215 266 W CA 1.356 58.367 57.345 -0.556 0.000 1.297 266 W CB -0.674 28.051 29.460 -1.225 0.000 1.113 266 W HN 0.133 nan 8.180 nan 0.000 0.551 267 A N 0.443 122.915 122.820 -0.580 0.000 2.024 267 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 267 A C 1.993 179.395 177.584 -0.304 0.000 1.164 267 A CA 2.166 53.822 52.037 -0.635 0.000 0.643 267 A CB -1.140 17.662 19.000 -0.330 0.000 0.806 267 A HN 0.327 nan 8.150 nan 0.000 0.451 268 S N 0.011 115.568 115.700 -0.237 0.000 2.399 268 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 268 S C 1.639 176.123 174.600 -0.193 0.000 1.022 268 S CA 1.033 59.138 58.200 -0.159 0.000 0.983 268 S CB -0.227 62.894 63.200 -0.133 0.000 0.803 268 S HN 0.614 nan 8.310 nan 0.000 0.480 269 Q N 0.192 119.832 119.800 -0.267 0.000 2.557 269 Q HA 0.197 4.536 4.340 -0.001 0.000 0.217 269 Q C 1.200 177.054 176.000 -0.242 0.000 0.978 269 Q CA 0.520 56.139 55.803 -0.306 0.000 0.950 269 Q CB -0.211 28.238 28.738 -0.483 0.000 0.991 269 Q HN 0.602 nan 8.270 nan 0.000 0.533 270 I N -2.622 117.791 120.570 -0.261 0.000 3.493 270 I HA 0.005 4.174 4.170 -0.001 0.000 0.262 270 I C -0.361 175.532 176.117 -0.374 0.000 1.085 270 I CA -0.246 60.837 61.300 -0.362 0.000 1.692 270 I CB 0.293 37.926 38.000 -0.611 0.000 1.712 270 I HN -0.114 nan 8.210 nan 0.000 0.412 271 Y N 3.563 123.760 120.300 -0.173 0.000 2.436 271 Y HA 0.283 4.832 4.550 -0.001 0.000 0.343 271 Y C -2.307 173.544 175.900 -0.082 0.000 1.008 271 Y CA -2.464 55.571 58.100 -0.108 0.000 1.241 271 Y CB -0.385 38.005 38.460 -0.117 0.000 1.153 271 Y HN -0.022 nan 8.280 nan 0.000 0.521 272 P HA 0.127 nan 4.420 nan 0.000 0.267 272 P C 0.863 178.194 177.300 0.052 0.000 1.205 272 P CA 1.021 64.151 63.100 0.051 0.000 0.765 272 P CB 0.884 32.639 31.700 0.091 0.000 0.828 273 G N 2.976 111.786 108.800 0.017 0.000 2.278 273 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.210 273 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.210 273 G C 0.142 175.033 174.900 -0.015 0.000 1.000 273 G CA -0.582 44.519 45.100 0.001 0.000 0.635 273 G HN 0.466 nan 8.290 nan 0.000 0.495 274 I N 1.787 122.347 120.570 -0.016 0.000 2.845 274 I HA 0.215 4.384 4.170 -0.001 0.000 0.290 274 I C 0.716 176.804 176.117 -0.048 0.000 1.202 274 I CA 0.598 61.874 61.300 -0.040 0.000 1.406 274 I CB 0.554 38.524 38.000 -0.051 0.000 1.383 274 I HN 0.147 nan 8.210 nan 0.000 0.549 275 K N 5.013 125.383 120.400 -0.050 0.000 2.156 275 K HA 0.597 4.917 4.320 -0.001 0.000 0.250 275 K C 0.241 176.807 176.600 -0.058 0.000 0.955 275 K CA -0.506 55.751 56.287 -0.050 0.000 0.855 275 K CB 1.901 34.374 32.500 -0.044 0.000 1.101 275 K HN 0.286 nan 8.250 nan 0.000 0.434 276 V N 2.518 122.397 119.914 -0.057 0.000 3.294 276 V HA 0.010 4.130 4.120 -0.001 0.000 0.255 276 V C 1.674 177.733 176.094 -0.058 0.000 1.528 276 V CA 0.615 62.879 62.300 -0.061 0.000 1.086 276 V CB 0.001 31.788 31.823 -0.059 0.000 0.906 276 V HN 0.807 nan 8.190 nan 0.000 0.433 277 R N 0.990 121.460 120.500 -0.050 0.000 2.083 277 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 277 R C 1.840 178.110 176.300 -0.050 0.000 1.137 277 R CA 1.800 57.873 56.100 -0.045 0.000 0.951 277 R CB -0.528 29.749 30.300 -0.038 0.000 0.851 277 R HN 0.363 nan 8.270 nan 0.000 0.434 278 Q N 0.556 120.323 119.800 -0.054 0.000 2.364 278 Q HA -0.046 4.293 4.340 -0.001 0.000 0.209 278 Q C 1.998 177.953 176.000 -0.076 0.000 0.977 278 Q CA 1.000 56.768 55.803 -0.059 0.000 0.885 278 Q CB 0.030 28.733 28.738 -0.058 0.000 0.941 278 Q HN 0.510 nan 8.270 nan 0.000 0.464 279 L N -0.210 120.961 121.223 -0.087 0.000 2.185 279 L HA -0.069 4.270 4.340 -0.001 0.000 0.198 279 L C 2.323 179.134 176.870 -0.099 0.000 1.079 279 L CA 0.713 55.483 54.840 -0.117 0.000 0.780 279 L CB -0.136 41.843 42.059 -0.133 0.000 0.955 279 L HN 0.298 nan 8.230 nan 0.000 0.462 280 C N -1.216 118.040 119.300 -0.073 0.000 2.460 280 C HA -0.066 4.394 4.460 -0.001 0.000 0.291 280 C C 2.399 177.362 174.990 -0.045 0.000 1.493 280 C CA -0.201 58.786 59.018 -0.052 0.000 1.748 280 C CB -1.694 26.023 27.740 -0.038 0.000 1.656 280 C HN 0.447 nan 8.230 nan 0.000 0.576 281 K N 1.257 121.626 120.400 -0.053 0.000 2.063 281 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 281 K C 1.795 178.371 176.600 -0.040 0.000 1.048 281 K CA 1.688 57.948 56.287 -0.044 0.000 0.928 281 K CB -0.168 32.302 32.500 -0.050 0.000 0.713 281 K HN 0.724 nan 8.250 nan 0.000 0.442 282 L N 0.456 121.649 121.223 -0.051 0.000 2.418 282 L HA 0.032 4.372 4.340 -0.001 0.000 0.218 282 L C 0.342 177.197 176.870 -0.025 0.000 1.125 282 L CA -0.188 54.627 54.840 -0.043 0.000 0.835 282 L CB -0.107 41.913 42.059 -0.064 0.000 0.953 282 L HN -0.008 nan 8.230 nan 0.000 0.454 283 L N 1.968 123.176 121.223 -0.024 0.000 2.384 283 L HA 0.180 4.520 4.340 -0.001 0.000 0.258 283 L C 0.197 177.063 176.870 -0.007 0.000 1.266 283 L CA 0.615 55.450 54.840 -0.009 0.000 1.162 283 L CB -0.673 41.382 42.059 -0.006 0.000 1.375 283 L HN 0.062 nan 8.230 nan 0.000 0.420 284 R N 1.578 122.075 120.500 -0.005 0.000 2.393 284 R HA 0.735 5.075 4.340 -0.001 0.000 0.315 284 R C 0.358 176.658 176.300 0.000 0.000 0.952 284 R CA 0.314 56.412 56.100 -0.004 0.000 0.842 284 R CB 1.069 31.365 30.300 -0.007 0.000 1.163 284 R HN 0.579 nan 8.270 nan 0.000 0.450 285 G N 1.868 110.669 108.800 0.001 0.000 2.642 285 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.231 285 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.231 285 G C -0.599 174.305 174.900 0.006 0.000 1.338 285 G CA -0.162 44.940 45.100 0.003 0.000 0.883 285 G HN 0.975 nan 8.290 nan 0.000 0.570 286 T N -0.734 113.824 114.554 0.007 0.000 3.281 286 T HA 0.613 4.962 4.350 -0.001 0.000 0.359 286 T C 0.211 174.917 174.700 0.011 0.000 1.459 286 T CA -0.423 61.682 62.100 0.009 0.000 1.114 286 T CB 0.706 69.579 68.868 0.008 0.000 1.162 286 T HN 0.656 nan 8.240 nan 0.000 0.665 287 K N 1.764 122.172 120.400 0.013 0.000 2.090 287 K HA 0.683 5.002 4.320 -0.001 0.000 0.250 287 K C 0.428 177.038 176.600 0.018 0.000 1.004 287 K CA -0.759 55.537 56.287 0.015 0.000 0.919 287 K CB 0.944 33.455 32.500 0.018 0.000 1.045 287 K HN 0.609 nan 8.250 nan 0.000 0.471 288 A N 1.933 124.764 122.820 0.018 0.000 2.425 288 A HA 0.144 4.463 4.320 -0.001 0.000 0.249 288 A C 1.488 179.086 177.584 0.024 0.000 1.084 288 A CA -0.318 51.730 52.037 0.019 0.000 0.781 288 A CB -0.131 18.879 19.000 0.017 0.000 1.019 288 A HN 0.758 nan 8.150 nan 0.000 0.490 289 L N 1.804 123.041 121.223 0.025 0.000 2.079 289 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 289 L C 2.643 179.534 176.870 0.035 0.000 1.081 289 L CA 1.994 56.852 54.840 0.031 0.000 0.752 289 L CB -0.582 41.494 42.059 0.027 0.000 0.896 289 L HN 0.970 nan 8.230 nan 0.000 0.433 290 T N -3.441 111.130 114.554 0.027 0.000 3.215 290 T HA -0.085 4.264 4.350 -0.001 0.000 0.254 290 T C 0.670 175.388 174.700 0.031 0.000 1.149 290 T CA -0.123 61.993 62.100 0.026 0.000 1.042 290 T CB -0.354 68.524 68.868 0.017 0.000 0.966 290 T HN 0.286 nan 8.240 nan 0.000 0.534 291 E N 2.588 122.810 120.200 0.036 0.000 1.996 291 E HA 0.311 4.660 4.350 -0.001 0.000 0.280 291 E C -0.011 176.620 176.600 0.051 0.000 1.092 291 E CA -0.772 55.650 56.400 0.036 0.000 0.862 291 E CB 0.634 30.352 29.700 0.031 0.000 1.066 291 E HN 0.399 nan 8.360 nan 0.000 0.396 292 V N 4.835 124.779 119.914 0.050 0.000 2.475 292 V HA 0.098 4.218 4.120 -0.001 0.000 0.292 292 V C 0.413 176.550 176.094 0.072 0.000 1.003 292 V CA 0.044 62.386 62.300 0.069 0.000 1.120 292 V CB -0.970 30.884 31.823 0.052 0.000 0.937 292 V HN 0.535 nan 8.190 nan 0.000 0.476 293 I N 3.736 124.364 120.570 0.096 0.000 2.509 293 I HA 0.788 4.957 4.170 -0.001 0.000 0.293 293 I C -2.040 174.128 176.117 0.085 0.000 1.020 293 I CA -2.546 58.797 61.300 0.071 0.000 1.088 293 I CB 2.327 40.355 38.000 0.047 0.000 1.267 293 I HN 0.416 nan 8.210 nan 0.000 0.430 294 P HA 0.136 nan 4.420 nan 0.000 0.278 294 P C -1.154 176.163 177.300 0.028 0.000 1.270 294 P CA -0.155 62.980 63.100 0.059 0.000 0.800 294 P CB 0.391 32.112 31.700 0.035 0.000 1.142 295 L N -1.164 120.073 121.223 0.022 0.000 2.427 295 L HA 0.358 4.698 4.340 -0.001 0.000 0.264 295 L C 0.445 177.295 176.870 -0.033 0.000 0.989 295 L CA -0.742 54.074 54.840 -0.040 0.000 0.865 295 L CB -0.197 41.853 42.059 -0.015 0.000 1.209 295 L HN 0.384 nan 8.230 nan 0.000 0.430 296 T N -2.393 112.130 114.554 -0.053 0.000 2.828 296 T HA 0.133 4.482 4.350 -0.001 0.000 0.290 296 T C 1.027 175.704 174.700 -0.039 0.000 1.019 296 T CA -0.234 61.844 62.100 -0.037 0.000 1.031 296 T CB 1.975 70.820 68.868 -0.039 0.000 1.001 296 T HN 0.639 nan 8.240 nan 0.000 0.531 297 E N 0.292 120.477 120.200 -0.025 0.000 2.110 297 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 297 E C 1.761 178.343 176.600 -0.030 0.000 0.988 297 E CA 1.131 57.518 56.400 -0.021 0.000 0.804 297 E CB -0.082 29.610 29.700 -0.014 0.000 0.745 297 E HN 0.704 nan 8.360 nan 0.000 0.458 298 E N 0.223 120.402 120.200 -0.035 0.000 2.077 298 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 298 E C 1.872 178.440 176.600 -0.054 0.000 0.989 298 E CA 1.048 57.424 56.400 -0.040 0.000 0.800 298 E CB -0.196 29.481 29.700 -0.038 0.000 0.746 298 E HN 0.328 nan 8.360 nan 0.000 0.452 299 A N 1.181 123.958 122.820 -0.072 0.000 1.872 299 A HA -0.160 4.160 4.320 -0.001 0.000 0.214 299 A C 1.968 179.491 177.584 -0.103 0.000 1.187 299 A CA 1.298 53.272 52.037 -0.104 0.000 0.614 299 A CB -0.459 18.455 19.000 -0.144 0.000 0.826 299 A HN 0.196 nan 8.150 nan 0.000 0.442 300 E N -0.864 119.288 120.200 -0.080 0.000 2.267 300 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 300 E C 1.754 178.334 176.600 -0.033 0.000 0.998 300 E CA 1.173 57.544 56.400 -0.049 0.000 0.830 300 E CB -0.156 29.534 29.700 -0.017 0.000 0.751 300 E HN 0.525 nan 8.360 nan 0.000 0.491 301 L N 0.682 121.882 121.223 -0.038 0.000 2.200 301 L HA -0.019 4.320 4.340 -0.001 0.000 0.200 301 L C 2.189 179.037 176.870 -0.037 0.000 1.072 301 L CA 1.569 56.391 54.840 -0.029 0.000 0.787 301 L CB -0.171 41.872 42.059 -0.026 0.000 0.957 301 L HN -0.049 nan 8.230 nan 0.000 0.459 302 E N -0.357 119.814 120.200 -0.048 0.000 2.160 302 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 302 E C 2.252 178.817 176.600 -0.057 0.000 0.991 302 E CA 1.391 57.759 56.400 -0.053 0.000 0.810 302 E CB -0.152 29.510 29.700 -0.062 0.000 0.742 302 E HN 0.578 nan 8.360 nan 0.000 0.466 303 L N 0.322 121.506 121.223 -0.065 0.000 1.976 303 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 303 L C 2.538 179.390 176.870 -0.030 0.000 1.071 303 L CA 1.606 56.410 54.840 -0.059 0.000 0.746 303 L CB -0.428 41.589 42.059 -0.070 0.000 0.890 303 L HN 0.220 nan 8.230 nan 0.000 0.432 304 A N -0.681 122.128 122.820 -0.019 0.000 1.940 304 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 304 A C 1.971 179.542 177.584 -0.022 0.000 1.176 304 A CA 1.958 53.989 52.037 -0.010 0.000 0.631 304 A CB -0.567 18.431 19.000 -0.004 0.000 0.814 304 A HN 0.533 nan 8.150 nan 0.000 0.446 305 E N 0.493 120.675 120.200 -0.030 0.000 2.023 305 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 305 E C 1.989 178.562 176.600 -0.045 0.000 1.003 305 E CA 1.604 57.984 56.400 -0.034 0.000 0.809 305 E CB -0.212 29.467 29.700 -0.036 0.000 0.755 305 E HN 0.617 nan 8.360 nan 0.000 0.449 306 N N 0.220 118.888 118.700 -0.054 0.000 2.137 306 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 306 N C 1.867 177.324 175.510 -0.087 0.000 1.017 306 N CA 1.105 54.109 53.050 -0.076 0.000 0.859 306 N CB -0.260 38.180 38.487 -0.078 0.000 1.002 306 N HN 0.011 nan 8.380 nan 0.000 0.428 307 R N 1.413 121.880 120.500 -0.056 0.000 2.133 307 R HA -0.111 4.228 4.340 -0.001 0.000 0.247 307 R C 1.735 178.000 176.300 -0.059 0.000 1.151 307 R CA 1.478 57.550 56.100 -0.046 0.000 0.971 307 R CB -0.058 30.233 30.300 -0.014 0.000 0.866 307 R HN 0.384 nan 8.270 nan 0.000 0.447 308 E N -0.819 119.350 120.200 -0.052 0.000 2.250 308 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 308 E C 1.842 178.402 176.600 -0.065 0.000 0.986 308 E CA 0.640 57.012 56.400 -0.046 0.000 0.849 308 E CB 0.096 29.779 29.700 -0.028 0.000 0.797 308 E HN 0.367 nan 8.360 nan 0.000 0.482 309 I N 0.931 121.447 120.570 -0.090 0.000 2.179 309 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 309 I C 1.898 177.874 176.117 -0.235 0.000 1.088 309 I CA 0.740 61.977 61.300 -0.106 0.000 1.357 309 I CB -0.158 37.784 38.000 -0.096 0.000 1.051 309 I HN 0.181 nan 8.210 nan 0.000 0.409 310 L N 0.855 121.858 121.223 -0.367 0.000 2.083 310 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 310 L C 2.408 179.120 176.870 -0.264 0.000 1.083 310 L CA 1.628 56.121 54.840 -0.578 0.000 0.752 310 L CB -1.531 40.276 42.059 -0.420 0.000 0.899 310 L HN 0.299 nan 8.230 nan 0.000 0.433 311 K N -0.143 120.178 120.400 -0.131 0.000 2.127 311 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 311 K C 0.456 177.052 176.600 -0.008 0.000 1.047 311 K CA 1.053 57.313 56.287 -0.044 0.000 0.927 311 K CB 0.282 32.766 32.500 -0.026 0.000 0.716 311 K HN 0.245 nan 8.250 nan 0.000 0.450 312 E N 0.959 121.154 120.200 -0.008 0.000 2.283 312 E HA 0.219 4.568 4.350 -0.001 0.000 0.267 312 E C -2.357 174.327 176.600 0.139 0.000 1.045 312 E CA -2.604 53.830 56.400 0.056 0.000 0.884 312 E CB 0.720 30.449 29.700 0.049 0.000 1.106 312 E HN 0.173 nan 8.360 nan 0.000 0.408 313 P HA 0.022 nan 4.420 nan 0.000 0.269 313 P C -0.100 177.301 177.300 0.169 0.000 1.209 313 P CA -0.208 62.980 63.100 0.147 0.000 0.776 313 P CB 0.441 32.197 31.700 0.093 0.000 0.876 314 V N 3.608 123.582 119.914 0.099 0.000 2.458 314 V HA -0.090 4.029 4.120 -0.001 0.000 0.287 314 V C 1.068 177.143 176.094 -0.031 0.000 1.009 314 V CA 0.298 62.566 62.300 -0.055 0.000 1.091 314 V CB -1.444 30.189 31.823 -0.317 0.000 0.960 314 V HN 0.600 nan 8.190 nan 0.000 0.476 315 H N 4.224 123.265 119.070 -0.049 0.000 2.929 315 H HA 0.458 5.014 4.556 -0.001 0.000 0.317 315 H C 1.010 176.285 175.328 -0.089 0.000 1.031 315 H CA 0.855 56.873 56.048 -0.050 0.000 1.466 315 H CB 0.562 30.326 29.762 0.004 0.000 1.482 315 H HN 0.866 nan 8.280 nan 0.000 0.561 316 G N 3.113 111.584 108.800 -0.548 0.000 2.253 316 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.209 316 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.209 316 G C -0.460 174.253 174.900 -0.311 0.000 0.997 316 G CA 0.019 44.866 45.100 -0.422 0.000 0.640 316 G HN 0.676 nan 8.290 nan 0.000 0.496 317 V N 1.238 120.873 119.914 -0.465 0.000 2.481 317 V HA 0.778 4.898 4.120 -0.001 0.000 0.286 317 V C -0.280 175.371 176.094 -0.738 0.000 1.042 317 V CA -0.450 61.614 62.300 -0.394 0.000 0.928 317 V CB 1.123 32.803 31.823 -0.237 0.000 0.986 317 V HN 0.283 nan 8.190 nan 0.000 0.462 318 Y N 2.169 122.477 120.300 0.013 0.000 2.562 318 Y HA 0.423 4.973 4.550 -0.001 0.000 0.345 318 Y C -0.535 175.405 175.900 0.066 0.000 1.045 318 Y CA -1.011 57.126 58.100 0.062 0.000 1.028 318 Y CB 1.723 40.203 38.460 0.033 0.000 1.297 318 Y HN 0.628 nan 8.280 nan 0.000 0.463 319 Y N 2.695 123.086 120.300 0.153 0.000 2.465 319 Y HA 0.235 4.784 4.550 -0.001 0.000 0.331 319 Y C -0.400 175.503 175.900 0.005 0.000 1.102 319 Y CA -0.488 57.613 58.100 0.000 0.000 1.358 319 Y CB 0.479 38.966 38.460 0.044 0.000 1.213 319 Y HN 0.539 nan 8.280 nan 0.000 0.525 320 D N 9.068 129.058 120.400 -0.684 0.000 2.373 320 D HA 0.263 4.902 4.640 -0.001 0.000 0.227 320 D C -1.990 173.676 176.300 -1.056 0.000 1.091 320 D CA -2.686 50.923 54.000 -0.652 0.000 0.840 320 D CB 1.814 42.417 40.800 -0.327 0.000 1.060 320 D HN 0.374 nan 8.370 nan 0.000 0.502 321 P HA -0.108 nan 4.420 nan 0.000 0.228 321 P C 0.787 177.939 177.300 -0.246 0.000 1.151 321 P CA 0.674 63.480 63.100 -0.490 0.000 0.770 321 P CB 0.140 31.762 31.700 -0.130 0.000 0.786 322 S N -2.510 113.042 115.700 -0.248 0.000 2.556 322 S HA 0.204 4.674 4.470 -0.001 0.000 0.216 322 S C 0.600 175.111 174.600 -0.148 0.000 0.970 322 S CA -0.294 57.812 58.200 -0.156 0.000 0.912 322 S CB -0.306 62.817 63.200 -0.128 0.000 0.790 322 S HN 0.031 nan 8.310 nan 0.000 0.504 323 K N 1.636 121.917 120.400 -0.197 0.000 2.324 323 K HA 0.385 4.704 4.320 -0.001 0.000 0.253 323 K C -1.380 175.137 176.600 -0.139 0.000 0.932 323 K CA -0.777 55.416 56.287 -0.158 0.000 0.799 323 K CB 1.176 33.571 32.500 -0.174 0.000 1.154 323 K HN 0.104 nan 8.250 nan 0.000 0.425 324 D N 2.388 122.726 120.400 -0.103 0.000 2.472 324 D HA 0.006 4.646 4.640 -0.001 0.000 0.237 324 D C 0.050 176.254 176.300 -0.161 0.000 1.141 324 D CA 0.430 54.369 54.000 -0.103 0.000 0.875 324 D CB 0.661 41.409 40.800 -0.087 0.000 1.192 324 D HN 0.239 nan 8.370 nan 0.000 0.450 325 L N 2.420 123.525 121.223 -0.197 0.000 2.350 325 L HA 0.398 4.738 4.340 -0.001 0.000 0.275 325 L C 0.430 177.076 176.870 -0.375 0.000 1.099 325 L CA -0.508 54.141 54.840 -0.319 0.000 0.808 325 L CB 0.674 42.506 42.059 -0.378 0.000 1.149 325 L HN 0.164 nan 8.230 nan 0.000 0.442 326 I N 1.858 122.113 120.570 -0.525 0.000 2.569 326 I HA 0.639 4.809 4.170 -0.001 0.000 0.296 326 I C -0.234 175.406 176.117 -0.795 0.000 1.028 326 I CA -0.353 60.552 61.300 -0.657 0.000 1.082 326 I CB 2.090 39.614 38.000 -0.794 0.000 1.264 326 I HN 0.643 nan 8.210 nan 0.000 0.429 327 A N 4.971 127.367 122.820 -0.707 0.000 2.414 327 A HA 0.761 5.080 4.320 -0.001 0.000 0.306 327 A C -1.053 176.351 177.584 -0.299 0.000 1.054 327 A CA -0.487 51.214 52.037 -0.560 0.000 0.724 327 A CB 1.729 20.256 19.000 -0.790 0.000 1.267 327 A HN 0.725 nan 8.150 nan 0.000 0.418 328 E N 1.185 121.347 120.200 -0.063 0.000 2.266 328 E HA 0.682 5.032 4.350 -0.001 0.000 0.268 328 E C -1.585 175.094 176.600 0.131 0.000 0.879 328 E CA -0.494 55.944 56.400 0.064 0.000 0.762 328 E CB 1.764 31.551 29.700 0.146 0.000 1.199 328 E HN 0.612 nan 8.360 nan 0.000 0.422 329 I N 2.930 123.587 120.570 0.145 0.000 2.499 329 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 329 I C -0.856 175.379 176.117 0.197 0.000 1.048 329 I CA -0.909 60.513 61.300 0.205 0.000 1.062 329 I CB 1.966 40.089 38.000 0.205 0.000 1.238 329 I HN 0.367 nan 8.210 nan 0.000 0.426 330 Q N 4.482 124.400 119.800 0.197 0.000 2.235 330 Q HA 0.434 4.773 4.340 -0.001 0.000 0.256 330 Q C -0.578 175.511 176.000 0.149 0.000 0.951 330 Q CA -0.727 55.159 55.803 0.138 0.000 0.890 330 Q CB 1.951 30.730 28.738 0.067 0.000 1.279 330 Q HN 0.352 nan 8.270 nan 0.000 0.444 331 K N 1.549 121.946 120.400 -0.005 0.000 2.227 331 K HA 0.123 4.442 4.320 -0.001 0.000 0.280 331 K C -0.000 176.392 176.600 -0.346 0.000 1.041 331 K CA -0.159 55.895 56.287 -0.388 0.000 0.905 331 K CB 0.683 32.958 32.500 -0.375 0.000 1.068 331 K HN 0.551 nan 8.250 nan 0.000 0.470 332 Q N 2.165 121.687 119.800 -0.463 0.000 2.392 332 Q HA 0.153 4.493 4.340 -0.001 0.000 0.219 332 Q C 0.549 176.381 176.000 -0.280 0.000 0.895 332 Q CA 0.644 56.281 55.803 -0.277 0.000 0.929 332 Q CB 0.934 29.557 28.738 -0.191 0.000 1.077 332 Q HN 1.006 nan 8.270 nan 0.000 0.532 333 G N 1.287 109.845 108.800 -0.404 0.000 2.746 333 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.685 333 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.685 333 G C -0.462 174.307 174.900 -0.218 0.000 1.350 333 G CA -0.199 44.734 45.100 -0.277 0.000 0.837 333 G HN 0.212 nan 8.290 nan 0.000 0.564 334 Q N -1.316 118.400 119.800 -0.141 0.000 2.437 334 Q HA -0.187 4.152 4.340 -0.001 0.000 0.274 334 Q C 1.708 177.658 176.000 -0.083 0.000 1.165 334 Q CA 2.287 58.036 55.803 -0.090 0.000 0.925 334 Q CB -1.580 27.115 28.738 -0.073 0.000 1.327 334 Q HN 2.851 nan 8.270 nan 0.000 0.505 335 G N -0.875 107.862 108.800 -0.105 0.000 2.162 335 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 335 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 335 G C 0.002 174.898 174.900 -0.006 0.000 0.976 335 G CA 0.600 45.708 45.100 0.013 0.000 0.655 335 G HN 0.351 nan 8.290 nan 0.000 0.533 336 Q N -1.109 118.566 119.800 -0.209 0.000 2.230 336 Q HA 0.643 4.982 4.340 -0.001 0.000 0.248 336 Q C -0.635 175.153 176.000 -0.352 0.000 0.915 336 Q CA -0.143 55.590 55.803 -0.116 0.000 0.900 336 Q CB 1.278 29.962 28.738 -0.089 0.000 1.229 336 Q HN 0.440 nan 8.270 nan 0.000 0.439 337 W N 0.452 121.844 121.300 0.153 0.000 3.211 337 W HA 0.296 4.955 4.660 -0.001 0.000 0.335 337 W C -0.347 176.291 176.519 0.199 0.000 1.113 337 W CA -0.580 56.873 57.345 0.179 0.000 1.235 337 W CB 1.354 30.960 29.460 0.242 0.000 1.365 337 W HN 0.492 nan 8.180 nan 0.000 0.476 338 T N -0.181 114.555 114.554 0.304 0.000 2.944 338 T HA 0.848 5.198 4.350 -0.001 0.000 0.284 338 T C -1.019 173.812 174.700 0.220 0.000 1.010 338 T CA -0.595 61.610 62.100 0.176 0.000 1.025 338 T CB 1.818 70.719 68.868 0.053 0.000 1.079 338 T HN 0.515 nan 8.240 nan 0.000 0.516 339 Y N -1.417 118.886 120.300 0.004 0.000 2.592 339 Y HA 0.730 5.280 4.550 -0.001 0.000 0.334 339 Y C -1.683 174.157 175.900 -0.100 0.000 1.136 339 Y CA -1.437 56.642 58.100 -0.035 0.000 1.042 339 Y CB 1.145 39.630 38.460 0.041 0.000 1.325 339 Y HN 0.620 nan 8.280 nan 0.000 0.457 340 Q N 2.473 122.271 119.800 -0.004 0.000 2.423 340 Q HA 0.746 5.085 4.340 -0.001 0.000 0.278 340 Q C -1.481 174.595 176.000 0.126 0.000 1.097 340 Q CA -0.697 55.097 55.803 -0.015 0.000 0.809 340 Q CB 3.353 32.042 28.738 -0.082 0.000 1.391 340 Q HN 0.769 nan 8.270 nan 0.000 0.428 341 I N 2.455 123.100 120.570 0.126 0.000 2.465 341 I HA 0.609 4.778 4.170 -0.001 0.000 0.291 341 I C -1.265 174.864 176.117 0.021 0.000 1.014 341 I CA -1.016 60.269 61.300 -0.025 0.000 1.093 341 I CB 1.080 39.103 38.000 0.038 0.000 1.267 341 I HN 0.686 nan 8.210 nan 0.000 0.431 342 Y N 2.709 122.920 120.300 -0.148 0.000 2.656 342 Y HA 0.456 5.005 4.550 -0.001 0.000 0.334 342 Y C -0.297 175.508 175.900 -0.158 0.000 1.179 342 Y CA -0.892 57.125 58.100 -0.137 0.000 1.050 342 Y CB 1.111 39.525 38.460 -0.077 0.000 1.308 342 Y HN 0.430 nan 8.280 nan 0.000 0.456 343 Q N 0.177 120.015 119.800 0.065 0.000 2.462 343 Q HA 0.213 4.553 4.340 -0.001 0.000 0.224 343 Q C -0.567 175.505 176.000 0.119 0.000 0.911 343 Q CA 0.325 56.125 55.803 -0.005 0.000 0.925 343 Q CB 1.036 29.718 28.738 -0.095 0.000 1.063 343 Q HN 0.730 nan 8.270 nan 0.000 0.572 344 E N 1.176 121.463 120.200 0.145 0.000 2.187 344 E HA 0.271 4.621 4.350 -0.001 0.000 0.268 344 E C -2.623 174.038 176.600 0.102 0.000 0.896 344 E CA -2.725 53.753 56.400 0.129 0.000 0.766 344 E CB 1.750 31.477 29.700 0.045 0.000 1.142 344 E HN -0.155 nan 8.360 nan 0.000 0.408 345 P HA 0.001 nan 4.420 nan 0.000 0.264 345 P C -0.504 176.819 177.300 0.037 0.000 1.183 345 P CA 0.651 63.586 63.100 -0.275 0.000 0.763 345 P CB 0.169 31.877 31.700 0.013 0.000 0.807 346 F N -0.315 119.374 119.950 -0.435 0.000 2.466 346 F HA -0.252 4.274 4.527 -0.001 0.000 0.630 346 F C 0.812 176.482 175.800 -0.217 0.000 0.498 346 F CA 1.103 58.973 58.000 -0.217 0.000 1.125 346 F CB -1.371 37.532 39.000 -0.161 0.000 1.909 346 F HN 0.277 nan 8.300 nan 0.000 0.260 347 K N 2.312 122.696 120.400 -0.027 0.000 2.083 347 K HA 0.159 4.478 4.320 -0.001 0.000 0.246 347 K C -0.538 176.040 176.600 -0.036 0.000 1.160 347 K CA 0.107 56.352 56.287 -0.071 0.000 1.060 347 K CB -0.437 32.033 32.500 -0.049 0.000 1.417 347 K HN 0.295 nan 8.250 nan 0.000 0.329 348 N N 2.452 121.117 118.700 -0.059 0.000 2.420 348 N HA 0.036 4.776 4.740 -0.001 0.000 0.262 348 N C 0.668 176.204 175.510 0.043 0.000 1.144 348 N CA -0.289 52.784 53.050 0.037 0.000 0.952 348 N CB 0.753 39.273 38.487 0.055 0.000 1.081 348 N HN 0.276 nan 8.380 nan 0.000 0.480 349 L N 1.957 123.232 121.223 0.086 0.000 2.156 349 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 349 L C 0.849 177.854 176.870 0.225 0.000 1.095 349 L CA 1.001 55.931 54.840 0.149 0.000 0.770 349 L CB -0.149 41.997 42.059 0.145 0.000 0.914 349 L HN 0.541 nan 8.230 nan 0.000 0.439 350 K N -0.490 120.033 120.400 0.205 0.000 2.557 350 K HA 0.365 4.684 4.320 -0.001 0.000 0.261 350 K C -1.058 175.592 176.600 0.083 0.000 0.932 350 K CA -0.471 55.927 56.287 0.185 0.000 0.829 350 K CB 1.891 34.561 32.500 0.282 0.000 1.358 350 K HN -0.055 nan 8.250 nan 0.000 0.430 351 T N -0.450 114.097 114.554 -0.011 0.000 2.896 351 T HA 0.923 5.272 4.350 -0.001 0.000 0.297 351 T C -0.277 174.195 174.700 -0.379 0.000 1.108 351 T CA -0.354 61.620 62.100 -0.212 0.000 1.004 351 T CB 1.908 70.750 68.868 -0.043 0.000 1.159 351 T HN 0.813 nan 8.240 nan 0.000 0.499 352 G N 0.858 109.186 108.800 -0.787 0.000 2.506 352 G HA2 0.621 4.580 3.960 -0.001 0.000 0.292 352 G HA3 0.621 4.580 3.960 -0.001 0.000 0.292 352 G C -1.745 172.884 174.900 -0.452 0.000 1.425 352 G CA -0.899 43.835 45.100 -0.609 0.000 0.788 352 G HN 1.003 nan 8.290 nan 0.000 0.490 353 K N -1.754 118.661 120.400 0.025 0.000 2.331 353 K HA 0.883 5.203 4.320 -0.001 0.000 0.238 353 K C -1.703 175.165 176.600 0.446 0.000 1.058 353 K CA -1.187 55.240 56.287 0.234 0.000 0.871 353 K CB 2.703 35.293 32.500 0.151 0.000 1.292 353 K HN 1.005 nan 8.250 nan 0.000 0.470 354 Y N -0.711 119.756 120.300 0.278 0.000 2.465 354 Y HA 0.512 5.061 4.550 -0.001 0.000 0.323 354 Y C -2.395 173.667 175.900 0.271 0.000 1.191 354 Y CA -0.357 57.885 58.100 0.237 0.000 1.082 354 Y CB 1.693 40.274 38.460 0.201 0.000 1.334 354 Y HN 1.011 nan 8.280 nan 0.000 0.449 355 A N 3.957 126.458 122.820 -0.532 0.000 2.486 355 A HA 0.990 5.310 4.320 -0.001 0.000 0.300 355 A C 0.151 177.518 177.584 -0.361 0.000 1.048 355 A CA 0.035 51.919 52.037 -0.254 0.000 0.696 355 A CB 1.179 20.136 19.000 -0.072 0.000 1.278 355 A HN 2.311 nan 8.150 nan 0.000 0.405 362 T N 1.080 115.634 114.554 0.001 0.000 2.919 362 T HA 0.632 4.981 4.350 -0.001 0.000 0.282 362 T C -0.956 173.726 174.700 -0.030 0.000 1.020 362 T CA -0.095 61.993 62.100 -0.020 0.000 0.994 362 T CB 1.538 70.408 68.868 0.004 0.000 1.180 362 T HN 0.691 nan 8.240 nan 0.000 0.566 363 N N 0.481 119.157 118.700 -0.040 0.000 4.937 363 N HA 0.029 4.768 4.740 -0.001 0.000 0.165 363 N C -0.462 175.019 175.510 -0.048 0.000 1.017 363 N CA -0.196 52.799 53.050 -0.092 0.000 1.167 363 N CB 1.476 39.840 38.487 -0.204 0.000 1.558 363 N HN 0.432 nan 8.380 nan 0.000 0.908 364 D N 1.889 122.303 120.400 0.022 0.000 2.123 364 D HA -0.064 4.576 4.640 -0.001 0.000 0.196 364 D C 1.748 178.112 176.300 0.107 0.000 0.992 364 D CA 1.416 55.528 54.000 0.186 0.000 0.833 364 D CB 0.426 41.331 40.800 0.174 0.000 0.954 364 D HN 0.389 nan 8.370 nan 0.000 0.455 365 V N 0.398 120.294 119.914 -0.030 0.000 2.453 365 V HA -0.151 3.968 4.120 -0.001 0.000 0.247 365 V C 2.394 178.348 176.094 -0.233 0.000 1.048 365 V CA 1.283 63.572 62.300 -0.019 0.000 1.049 365 V CB -0.371 31.483 31.823 0.051 0.000 0.672 365 V HN 0.177 nan 8.190 nan 0.000 0.457 366 K N 0.055 120.079 120.400 -0.627 0.000 2.044 366 K HA -0.292 4.027 4.320 -0.001 0.000 0.210 366 K C 2.258 178.642 176.600 -0.360 0.000 1.049 366 K CA 2.068 57.794 56.287 -0.935 0.000 0.927 366 K CB -0.147 31.776 32.500 -0.962 0.000 0.713 366 K HN 0.496 nan 8.250 nan 0.000 0.443 367 Q N 0.493 120.149 119.800 -0.241 0.000 2.096 367 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 367 Q C 2.220 177.886 176.000 -0.556 0.000 0.982 367 Q CA 1.573 57.250 55.803 -0.210 0.000 0.850 367 Q CB -0.076 28.668 28.738 0.010 0.000 0.901 367 Q HN 0.380 nan 8.270 nan 0.000 0.422 368 L N 0.039 120.861 121.223 -0.670 0.000 2.027 368 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 368 L C 2.031 178.728 176.870 -0.288 0.000 1.074 368 L CA 1.420 55.839 54.840 -0.701 0.000 0.745 368 L CB -0.376 41.438 42.059 -0.409 0.000 0.898 368 L HN 0.323 nan 8.230 nan 0.000 0.433 369 T N -0.580 113.988 114.554 0.023 0.000 2.788 369 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 369 T C 1.601 176.302 174.700 0.002 0.000 1.044 369 T CA 1.485 63.743 62.100 0.263 0.000 1.139 369 T CB -0.148 68.916 68.868 0.327 0.000 0.867 369 T HN 0.444 nan 8.240 nan 0.000 0.454 370 E N 1.071 121.175 120.200 -0.161 0.000 2.072 370 E HA -0.001 4.349 4.350 -0.001 0.000 0.191 370 E C 2.626 178.916 176.600 -0.516 0.000 0.985 370 E CA 0.892 57.143 56.400 -0.249 0.000 0.801 370 E CB -0.221 29.414 29.700 -0.108 0.000 0.750 370 E HN 0.474 nan 8.360 nan 0.000 0.452 371 A N 1.113 123.439 122.820 -0.823 0.000 1.902 371 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 371 A C 2.523 179.766 177.584 -0.569 0.000 1.181 371 A CA 1.226 52.636 52.037 -1.045 0.000 0.623 371 A CB -0.779 17.638 19.000 -0.972 0.000 0.818 371 A HN 0.107 nan 8.150 nan 0.000 0.443 372 V N -0.205 119.449 119.914 -0.434 0.000 2.231 372 V HA -0.381 3.738 4.120 -0.001 0.000 0.248 372 V C 2.692 178.692 176.094 -0.157 0.000 1.054 372 V CA 2.501 64.531 62.300 -0.449 0.000 1.015 372 V CB -1.013 30.588 31.823 -0.370 0.000 0.638 372 V HN 0.663 nan 8.190 nan 0.000 0.444 373 Q N -0.477 119.272 119.800 -0.085 0.000 2.096 373 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 373 Q C 2.384 178.433 176.000 0.083 0.000 0.982 373 Q CA 2.152 57.996 55.803 0.068 0.000 0.850 373 Q CB -0.257 28.331 28.738 -0.250 0.000 0.901 373 Q HN 0.599 nan 8.270 nan 0.000 0.422 374 K N 0.724 121.053 120.400 -0.119 0.000 1.991 374 K HA -0.192 4.127 4.320 -0.001 0.000 0.212 374 K C 1.926 178.443 176.600 -0.138 0.000 1.049 374 K CA 1.585 57.803 56.287 -0.116 0.000 0.932 374 K CB -0.182 32.175 32.500 -0.238 0.000 0.717 374 K HN 0.153 nan 8.250 nan 0.000 0.441 375 I N 0.953 121.381 120.570 -0.238 0.000 2.286 375 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 375 I C 2.220 178.309 176.117 -0.048 0.000 1.115 375 I CA 1.459 62.601 61.300 -0.262 0.000 1.392 375 I CB -0.457 37.367 38.000 -0.292 0.000 1.065 375 I HN 0.290 nan 8.210 nan 0.000 0.418 376 T N -0.009 114.610 114.554 0.109 0.000 2.708 376 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 376 T C 1.937 176.558 174.700 -0.133 0.000 1.037 376 T CA 2.088 64.182 62.100 -0.011 0.000 1.146 376 T CB -0.474 68.311 68.868 -0.139 0.000 0.865 376 T HN 0.367 nan 8.240 nan 0.000 0.435 377 T N 2.228 116.818 114.554 0.060 0.000 2.607 377 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 377 T C 1.954 176.677 174.700 0.039 0.000 1.049 377 T CA 1.555 63.761 62.100 0.177 0.000 1.162 377 T CB -0.433 68.654 68.868 0.365 0.000 0.863 377 T HN 0.549 nan 8.240 nan 0.000 0.424 378 E N 0.722 120.861 120.200 -0.102 0.000 2.130 378 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 378 E C 2.451 178.921 176.600 -0.216 0.000 0.998 378 E CA 1.301 57.506 56.400 -0.325 0.000 0.806 378 E CB -0.223 29.043 29.700 -0.722 0.000 0.738 378 E HN 0.359 nan 8.360 nan 0.000 0.459 379 S N 0.305 115.914 115.700 -0.152 0.000 2.383 379 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 379 S C 1.931 176.446 174.600 -0.141 0.000 1.026 379 S CA 0.688 58.867 58.200 -0.036 0.000 0.981 379 S CB -0.103 63.114 63.200 0.029 0.000 0.818 379 S HN 0.182 nan 8.310 nan 0.000 0.472 380 I N 0.711 121.117 120.570 -0.272 0.000 2.353 380 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 380 I C 2.245 178.145 176.117 -0.362 0.000 1.119 380 I CA 0.666 61.702 61.300 -0.441 0.000 1.417 380 I CB -0.284 37.319 38.000 -0.662 0.000 1.078 380 I HN 0.177 nan 8.210 nan 0.000 0.421 381 V N 1.279 121.032 119.914 -0.269 0.000 2.407 381 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 381 V C 2.224 178.230 176.094 -0.146 0.000 1.055 381 V CA 1.801 63.995 62.300 -0.177 0.000 1.049 381 V CB -0.274 31.587 31.823 0.063 0.000 0.662 381 V HN 0.332 nan 8.190 nan 0.000 0.455 382 I N -1.878 118.468 120.570 -0.373 0.000 2.400 382 I HA -0.123 4.046 4.170 -0.001 0.000 0.248 382 I C 1.934 177.433 176.117 -1.031 0.000 1.109 382 I CA 1.375 62.228 61.300 -0.745 0.000 1.425 382 I CB -0.194 36.987 38.000 -1.364 0.000 1.094 382 I HN 0.406 nan 8.210 nan 0.000 0.425 383 W N 0.211 121.118 121.300 -0.655 0.000 2.725 383 W HA 0.374 5.033 4.660 -0.001 0.000 0.336 383 W C 1.324 177.239 176.519 -1.007 0.000 1.012 383 W CA 0.492 57.251 57.345 -0.976 0.000 1.566 383 W CB -0.119 28.789 29.460 -0.919 0.000 1.068 383 W HN 0.289 nan 8.180 nan 0.000 0.546 384 G N 2.302 110.697 108.800 -0.676 0.000 2.160 384 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.251 384 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.251 384 G C -0.000 174.884 174.900 -0.026 0.000 1.008 384 G CA 0.853 45.831 45.100 -0.204 0.000 0.724 384 G HN 0.233 nan 8.290 nan 0.000 0.514 385 K N -0.217 120.111 120.400 -0.120 0.000 2.498 385 K HA 0.574 4.893 4.320 -0.001 0.000 0.254 385 K C -0.456 176.087 176.600 -0.094 0.000 0.933 385 K CA -0.557 55.737 56.287 0.013 0.000 0.806 385 K CB 1.381 33.929 32.500 0.080 0.000 1.301 385 K HN 0.019 nan 8.250 nan 0.000 0.432 386 T N 5.224 119.755 114.554 -0.039 0.000 2.806 386 T HA 0.319 4.668 4.350 -0.001 0.000 0.290 386 T C -2.321 172.321 174.700 -0.097 0.000 0.966 386 T CA -1.161 60.876 62.100 -0.104 0.000 1.060 386 T CB 1.071 69.907 68.868 -0.054 0.000 0.927 386 T HN 0.443 nan 8.240 nan 0.000 0.485 387 P HA 0.241 nan 4.420 nan 0.000 0.274 387 P C -0.633 176.487 177.300 -0.299 0.000 1.256 387 P CA -0.670 62.219 63.100 -0.351 0.000 0.795 387 P CB 0.732 32.049 31.700 -0.639 0.000 1.038 388 K N 1.651 121.850 120.400 -0.335 0.000 2.293 388 K HA 0.336 4.656 4.320 -0.001 0.000 0.267 388 K C -1.176 175.276 176.600 -0.247 0.000 1.010 388 K CA -0.728 55.447 56.287 -0.187 0.000 0.875 388 K CB -0.005 32.408 32.500 -0.145 0.000 1.106 388 K HN 0.301 nan 8.250 nan 0.000 0.450 389 F N 2.970 122.845 119.950 -0.126 0.000 2.404 389 F HA 0.303 4.830 4.527 -0.001 0.000 0.345 389 F C 1.015 176.704 175.800 -0.184 0.000 1.110 389 F CA -0.308 57.607 58.000 -0.142 0.000 1.130 389 F CB 1.099 40.031 39.000 -0.114 0.000 1.129 389 F HN 0.151 nan 8.300 nan 0.000 0.500 390 K N 5.451 125.855 120.400 0.006 0.000 2.231 390 K HA 0.350 4.669 4.320 -0.001 0.000 0.275 390 K C -0.857 175.707 176.600 -0.059 0.000 1.105 390 K CA -0.201 56.060 56.287 -0.043 0.000 0.931 390 K CB 0.568 33.069 32.500 0.001 0.000 1.296 390 K HN 0.521 nan 8.250 nan 0.000 0.446 391 L N 5.609 126.700 121.223 -0.219 0.000 2.265 391 L HA 0.226 4.565 4.340 -0.001 0.000 0.288 391 L C -1.703 175.120 176.870 -0.079 0.000 1.058 391 L CA -2.024 52.651 54.840 -0.274 0.000 0.809 391 L CB 0.852 42.485 42.059 -0.709 0.000 1.179 391 L HN 0.324 nan 8.230 nan 0.000 0.429 392 P HA 0.167 nan 4.420 nan 0.000 0.231 392 P C -0.508 176.862 177.300 0.116 0.000 1.756 392 P CA 0.504 63.655 63.100 0.086 0.000 0.990 392 P CB 0.283 32.061 31.700 0.129 0.000 1.973 393 I N -0.980 119.669 120.570 0.131 0.000 2.908 393 I HA 0.199 4.368 4.170 -0.001 0.000 0.300 393 I C -1.009 175.195 176.117 0.144 0.000 1.385 393 I CA -1.138 60.255 61.300 0.154 0.000 1.004 393 I CB 2.931 41.047 38.000 0.193 0.000 1.309 393 I HN -0.120 nan 8.210 nan 0.000 0.449 394 Q N 5.797 125.643 119.800 0.078 0.000 2.289 394 Q HA 0.024 4.363 4.340 -0.001 0.000 0.273 394 Q C 0.787 176.675 176.000 -0.188 0.000 1.029 394 Q CA 0.187 55.981 55.803 -0.015 0.000 0.896 394 Q CB 1.171 29.914 28.738 0.008 0.000 1.182 394 Q HN 0.664 nan 8.270 nan 0.000 0.385 395 K N 3.863 123.964 120.400 -0.498 0.000 2.059 395 K HA -0.274 4.046 4.320 -0.001 0.000 0.212 395 K C 0.940 177.195 176.600 -0.576 0.000 1.050 395 K CA 2.408 57.951 56.287 -1.240 0.000 0.927 395 K CB 0.183 32.119 32.500 -0.939 0.000 0.714 395 K HN 0.651 nan 8.250 nan 0.000 0.447 396 E N -0.238 119.806 120.200 -0.260 0.000 2.150 396 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 396 E C 1.988 178.583 176.600 -0.008 0.000 0.985 396 E CA 1.698 58.031 56.400 -0.113 0.000 0.814 396 E CB -0.222 29.442 29.700 -0.061 0.000 0.752 396 E HN 0.369 nan 8.360 nan 0.000 0.466 397 T N 0.598 115.188 114.554 0.061 0.000 2.674 397 T HA -0.193 4.157 4.350 -0.001 0.000 0.265 397 T C 1.314 176.209 174.700 0.326 0.000 1.039 397 T CA 1.161 63.398 62.100 0.228 0.000 1.150 397 T CB -0.530 68.458 68.868 0.200 0.000 0.864 397 T HN 0.416 nan 8.240 nan 0.000 0.427 398 W N 2.560 123.897 121.300 0.061 0.000 2.304 398 W HA -0.223 4.436 4.660 -0.000 0.000 0.315 398 W C 1.935 178.571 176.519 0.196 0.000 1.233 398 W CA 1.821 59.228 57.345 0.104 0.000 1.261 398 W CB -0.181 29.303 29.460 0.040 0.000 1.150 398 W HN 0.437 nan 8.180 nan 0.000 0.494 399 E N -0.438 119.819 120.200 0.095 0.000 2.051 399 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 399 E C 1.975 178.396 176.600 -0.299 0.000 0.991 399 E CA 2.088 58.472 56.400 -0.027 0.000 0.799 399 E CB -0.884 28.773 29.700 -0.072 0.000 0.748 399 E HN 0.208 nan 8.360 nan 0.000 0.449 400 T N 0.182 114.572 114.554 -0.273 0.000 2.699 400 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 400 T C 1.213 175.403 174.700 -0.849 0.000 1.036 400 T CA 1.699 63.451 62.100 -0.579 0.000 1.147 400 T CB -0.237 68.268 68.868 -0.605 0.000 0.862 400 T HN 0.360 nan 8.240 nan 0.000 0.446 401 W N -0.068 121.070 121.300 -0.270 0.000 2.842 401 W HA 0.301 4.960 4.660 -0.001 0.000 0.267 401 W C 2.155 178.451 176.519 -0.373 0.000 1.219 401 W CA -1.141 56.060 57.345 -0.241 0.000 1.458 401 W CB -0.380 29.079 29.460 -0.002 0.000 1.006 401 W HN 0.316 nan 8.180 nan 0.000 0.603 402 W N 1.461 122.435 121.300 -0.544 0.000 2.342 402 W HA -0.175 4.485 4.660 -0.000 0.000 0.297 402 W C 1.516 177.883 176.519 -0.254 0.000 1.213 402 W CA 2.016 58.919 57.345 -0.736 0.000 1.251 402 W CB -1.944 26.342 29.460 -1.958 0.000 1.136 402 W HN -0.044 nan 8.180 nan 0.000 0.526 403 T N -1.010 112.768 114.554 -1.293 0.000 3.118 403 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 403 T C 1.269 175.804 174.700 -0.274 0.000 1.166 403 T CA 1.467 63.029 62.100 -0.896 0.000 1.073 403 T CB -0.349 67.863 68.868 -1.094 0.000 0.884 403 T HN 0.254 nan 8.240 nan 0.000 0.550 404 E N -0.093 119.898 120.200 -0.348 0.000 2.364 404 E HA 0.072 4.422 4.350 -0.001 0.000 0.196 404 E C 0.610 176.877 176.600 -0.555 0.000 0.990 404 E CA 0.563 56.676 56.400 -0.479 0.000 0.886 404 E CB 0.119 29.390 29.700 -0.714 0.000 0.866 404 E HN 0.741 nan 8.360 nan 0.000 0.493 405 Y N -1.454 118.923 120.300 0.129 0.000 2.453 405 Y HA 0.150 4.699 4.550 -0.001 0.000 0.247 405 Y C 0.775 176.760 175.900 0.141 0.000 1.124 405 Y CA -0.921 57.243 58.100 0.107 0.000 1.243 405 Y CB 0.252 38.762 38.460 0.084 0.000 1.213 405 Y HN 0.040 nan 8.280 nan 0.000 0.523 406 W N 3.913 125.318 121.300 0.175 0.000 2.381 406 W HA 0.107 4.766 4.660 -0.001 0.000 0.321 406 W C -0.206 176.375 176.519 0.104 0.000 1.407 406 W CA 0.773 58.256 57.345 0.229 0.000 1.274 406 W CB 0.687 30.414 29.460 0.445 0.000 1.310 406 W HN 0.311 nan 8.180 nan 0.000 0.551 407 Q N 3.774 123.310 119.800 -0.441 0.000 2.118 407 Q HA 0.255 4.594 4.340 -0.001 0.000 0.219 407 Q C 0.366 176.104 176.000 -0.436 0.000 0.794 407 Q CA -0.290 55.334 55.803 -0.298 0.000 1.035 407 Q CB 1.217 29.808 28.738 -0.245 0.000 1.177 407 Q HN 0.360 nan 8.270 nan 0.000 0.478 408 A N 0.549 122.867 122.820 -0.836 0.000 2.256 408 A HA 0.461 4.780 4.320 -0.001 0.000 0.318 408 A C 0.955 178.406 177.584 -0.221 0.000 1.103 408 A CA -0.207 51.360 52.037 -0.783 0.000 0.860 408 A CB 0.576 18.592 19.000 -1.640 0.000 1.182 408 A HN 0.212 nan 8.150 nan 0.000 0.501 409 T N -2.585 111.728 114.554 -0.403 0.000 3.023 409 T HA 0.191 4.541 4.350 -0.001 0.000 0.253 409 T C 0.422 175.194 174.700 0.120 0.000 1.038 409 T CA -0.190 61.871 62.100 -0.065 0.000 0.962 409 T CB -0.264 68.573 68.868 -0.052 0.000 1.018 409 T HN 0.697 nan 8.240 nan 0.000 0.521 410 W N 0.902 122.465 121.300 0.438 0.000 2.594 410 W HA 0.787 5.446 4.660 -0.001 0.000 0.365 410 W C -1.060 175.757 176.519 0.498 0.000 1.196 410 W CA -1.738 55.844 57.345 0.395 0.000 1.258 410 W CB 0.603 30.289 29.460 0.376 0.000 1.405 410 W HN -0.114 nan 8.180 nan 0.000 0.640 411 I N 2.519 123.510 120.570 0.702 0.000 2.534 411 I HA 0.197 4.366 4.170 -0.001 0.000 0.286 411 I C -2.033 174.161 176.117 0.128 0.000 1.094 411 I CA -2.245 59.252 61.300 0.328 0.000 1.055 411 I CB 2.060 40.011 38.000 -0.082 0.000 1.225 411 I HN -0.031 nan 8.210 nan 0.000 0.435 412 P HA 0.150 nan 4.420 nan 0.000 0.275 412 P C -0.803 176.291 177.300 -0.344 0.000 1.270 412 P CA -0.240 62.875 63.100 0.025 0.000 0.791 412 P CB 0.731 32.620 31.700 0.316 0.000 1.089 413 E N -0.297 119.780 120.200 -0.205 0.000 2.249 413 E HA 0.307 4.657 4.350 -0.001 0.000 0.280 413 E C -0.786 175.690 176.600 -0.208 0.000 1.016 413 E CA -0.188 56.003 56.400 -0.348 0.000 0.830 413 E CB 0.636 30.238 29.700 -0.163 0.000 1.081 413 E HN 0.431 nan 8.360 nan 0.000 0.395 414 W N 1.371 122.565 121.300 -0.178 0.000 3.032 414 W HA 0.473 5.133 4.660 -0.001 0.000 0.335 414 W C -0.718 175.491 176.519 -0.516 0.000 1.154 414 W CA -1.122 56.002 57.345 -0.368 0.000 1.204 414 W CB 0.440 29.522 29.460 -0.631 0.000 1.416 414 W HN 0.405 nan 8.180 nan 0.000 0.521 415 E N 1.405 121.437 120.200 -0.281 0.000 2.343 415 E HA 0.655 5.005 4.350 -0.001 0.000 0.270 415 E C -1.809 174.464 176.600 -0.546 0.000 0.895 415 E CA -0.902 55.266 56.400 -0.387 0.000 0.767 415 E CB 2.075 31.731 29.700 -0.074 0.000 1.248 415 E HN 0.356 nan 8.360 nan 0.000 0.440 416 F N 1.042 120.988 119.950 -0.006 0.000 2.425 416 F HA 0.677 5.204 4.527 -0.001 0.000 0.331 416 F C 0.017 175.814 175.800 -0.005 0.000 1.085 416 F CA -0.927 57.043 58.000 -0.049 0.000 1.028 416 F CB 1.996 40.963 39.000 -0.055 0.000 1.177 416 F HN 0.276 nan 8.300 nan 0.000 0.487 417 V N 2.611 122.616 119.914 0.153 0.000 3.023 417 V HA 0.286 4.406 4.120 -0.001 0.000 0.294 417 V C -1.186 174.960 176.094 0.087 0.000 1.324 417 V CA -0.906 61.457 62.300 0.105 0.000 0.979 417 V CB 2.152 34.020 31.823 0.074 0.000 1.093 417 V HN 0.812 nan 8.190 nan 0.000 0.434 418 N N 2.560 121.303 118.700 0.072 0.000 2.518 418 N HA 0.240 4.979 4.740 -0.001 0.000 0.266 418 N C -0.360 175.175 175.510 0.042 0.000 1.196 418 N CA 0.078 53.159 53.050 0.052 0.000 0.947 418 N CB 1.248 39.758 38.487 0.039 0.000 1.098 418 N HN 0.735 nan 8.380 nan 0.000 0.450 419 T N 3.957 118.529 114.554 0.028 0.000 2.749 419 T HA 0.217 4.567 4.350 -0.001 0.000 0.295 419 T C -2.034 172.653 174.700 -0.023 0.000 0.936 419 T CA -1.041 61.067 62.100 0.013 0.000 1.060 419 T CB 0.822 69.696 68.868 0.011 0.000 0.904 419 T HN 0.345 nan 8.240 nan 0.000 0.500 420 P HA 0.109 nan 4.420 nan 0.000 0.264 420 P C -1.850 175.354 177.300 -0.160 0.000 1.193 420 P CA -1.345 61.712 63.100 -0.072 0.000 0.763 420 P CB 0.491 32.164 31.700 -0.046 0.000 0.810 421 P HA -0.152 nan 4.420 nan 0.000 0.218 421 P C 1.552 178.619 177.300 -0.388 0.000 1.148 421 P CA 1.177 64.146 63.100 -0.218 0.000 0.822 421 P CB 0.095 31.696 31.700 -0.165 0.000 0.784 422 L N -0.394 120.491 121.223 -0.565 0.000 1.988 422 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 422 L C 2.821 178.831 176.870 -1.434 0.000 1.071 422 L CA 1.521 55.670 54.840 -1.150 0.000 0.744 422 L CB -1.906 39.283 42.059 -1.450 0.000 0.893 422 L HN -0.100 nan 8.230 nan 0.000 0.433 423 V N 0.433 119.756 119.914 -0.986 0.000 2.277 423 V HA -0.388 3.731 4.120 -0.001 0.000 0.253 423 V C 2.673 178.570 176.094 -0.329 0.000 1.067 423 V CA 2.250 64.227 62.300 -0.539 0.000 1.047 423 V CB -0.819 30.922 31.823 -0.137 0.000 0.649 423 V HN 0.505 nan 8.190 nan 0.000 0.447 424 K N 0.165 120.413 120.400 -0.252 0.000 2.107 424 K HA -0.271 4.048 4.320 -0.001 0.000 0.211 424 K C 2.011 178.527 176.600 -0.140 0.000 1.049 424 K CA 2.535 58.743 56.287 -0.132 0.000 0.927 424 K CB -0.230 32.181 32.500 -0.148 0.000 0.714 424 K HN 0.627 nan 8.250 nan 0.000 0.452 425 L N -2.769 118.280 121.223 -0.291 0.000 2.354 425 L HA 0.148 4.487 4.340 -0.001 0.000 0.212 425 L C 1.778 178.568 176.870 -0.134 0.000 1.091 425 L CA 0.305 55.026 54.840 -0.198 0.000 0.828 425 L CB -0.781 41.147 42.059 -0.218 0.000 0.973 425 L HN 0.077 nan 8.230 nan 0.000 0.461 426 W N -0.078 120.968 121.300 -0.423 0.000 2.424 426 W HA -0.084 4.575 4.660 -0.001 0.000 0.264 426 W C 1.467 177.574 176.519 -0.688 0.000 1.229 426 W CA 0.732 57.633 57.345 -0.739 0.000 1.208 426 W CB -0.868 27.621 29.460 -1.618 0.000 1.127 426 W HN 0.296 nan 8.180 nan 0.000 0.588 427 Y N 0.047 120.281 120.300 -0.109 0.000 2.444 427 Y HA 0.078 4.627 4.550 -0.001 0.000 0.249 427 Y C 1.655 177.576 175.900 0.035 0.000 1.134 427 Y CA -0.333 57.780 58.100 0.022 0.000 1.261 427 Y CB -0.635 37.831 38.460 0.009 0.000 1.143 427 Y HN -0.018 nan 8.280 nan 0.000 0.523 428 Q N 0.694 120.571 119.800 0.129 0.000 2.474 428 Q HA 0.432 4.772 4.340 -0.001 0.000 0.256 428 Q C -0.013 176.041 176.000 0.091 0.000 1.048 428 Q CA 0.122 55.972 55.803 0.079 0.000 0.922 428 Q CB 0.800 29.550 28.738 0.021 0.000 1.288 428 Q HN 0.186 nan 8.270 nan 0.000 0.484 429 L N 0.000 121.262 121.223 0.066 0.000 2.949 429 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 429 L CA 0.000 54.879 54.840 0.065 0.000 0.813 429 L CB 0.000 42.093 42.059 0.056 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502