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 1lwf_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTELEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KNSTRWRKLV DFRELNKRTQ DFXXXXXXXX HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYVD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWXXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.634 176.600 0.057 0.000 1.382 6 E CA 0.000 56.429 56.400 0.049 0.000 0.976 6 E CB 0.000 29.724 29.700 0.039 0.000 0.812 7 T N -1.243 113.349 114.554 0.063 0.000 2.771 7 T HA 0.500 4.852 4.350 0.003 0.000 0.281 7 T C 0.521 175.260 174.700 0.065 0.000 0.982 7 T CA -0.801 61.343 62.100 0.074 0.000 0.978 7 T CB 1.561 70.483 68.868 0.091 0.000 0.930 7 T HN 0.239 nan 8.240 nan 0.000 0.447 8 V N 4.247 124.196 119.914 0.058 0.000 2.740 8 V HA 0.412 4.534 4.120 0.003 0.000 0.303 8 V C -2.266 173.864 176.094 0.060 0.000 1.054 8 V CA -1.529 60.800 62.300 0.049 0.000 1.106 8 V CB 0.178 32.018 31.823 0.029 0.000 0.957 8 V HN 0.882 nan 8.190 nan 0.000 0.486 9 P HA 0.393 nan 4.420 nan 0.000 0.279 9 P C -1.167 176.168 177.300 0.059 0.000 1.239 9 P CA -0.183 62.959 63.100 0.071 0.000 0.789 9 P CB 1.499 33.241 31.700 0.070 0.000 0.933 10 V N 3.144 123.080 119.914 0.037 0.000 2.789 10 V HA 0.501 4.623 4.120 0.003 0.000 0.311 10 V C 0.074 176.192 176.094 0.039 0.000 1.073 10 V CA -0.650 61.628 62.300 -0.036 0.000 0.921 10 V CB 2.235 33.877 31.823 -0.303 0.000 1.009 10 V HN 0.497 nan 8.190 nan 0.000 0.426 11 K N 3.050 123.487 120.400 0.063 0.000 2.435 11 K HA 0.710 5.032 4.320 0.003 0.000 0.251 11 K C -1.350 175.317 176.600 0.112 0.000 0.954 11 K CA -0.879 55.496 56.287 0.146 0.000 0.820 11 K CB 2.760 35.320 32.500 0.100 0.000 1.292 11 K HN 0.458 nan 8.250 nan 0.000 0.436 12 L N 2.217 123.508 121.223 0.113 0.000 2.395 12 L HA 0.262 4.604 4.340 0.003 0.000 0.269 12 L C 0.445 177.309 176.870 -0.011 0.000 1.133 12 L CA -0.523 54.327 54.840 0.017 0.000 0.812 12 L CB 0.324 42.304 42.059 -0.130 0.000 1.125 12 L HN 0.418 nan 8.230 nan 0.000 0.452 13 K N 2.736 123.116 120.400 -0.033 0.000 2.559 13 K HA 0.006 4.328 4.320 0.003 0.000 0.279 13 K C -2.116 174.469 176.600 -0.024 0.000 0.967 13 K CA -1.072 55.190 56.287 -0.040 0.000 1.000 13 K CB -0.229 32.244 32.500 -0.045 0.000 0.890 13 K HN 0.380 nan 8.250 nan 0.000 0.501 14 P HA -0.165 nan 4.420 nan 0.000 0.260 14 P C 0.693 177.992 177.300 -0.002 0.000 1.172 14 P CA 1.028 64.126 63.100 -0.004 0.000 0.760 14 P CB 0.578 32.275 31.700 -0.005 0.000 0.773 15 G N 2.537 111.341 108.800 0.008 0.000 2.320 15 G HA2 -0.245 3.717 3.960 0.003 0.000 0.242 15 G HA3 -0.245 3.717 3.960 0.003 0.000 0.242 15 G C 0.418 175.322 174.900 0.007 0.000 1.033 15 G CA -0.019 45.088 45.100 0.011 0.000 0.620 15 G HN 0.461 nan 8.290 nan 0.000 0.517 16 M N 0.950 120.544 119.600 -0.011 0.000 2.232 16 M HA 0.512 4.994 4.480 0.003 0.000 0.321 16 M C 0.209 176.480 176.300 -0.049 0.000 1.101 16 M CA 0.291 55.574 55.300 -0.029 0.000 1.181 16 M CB 0.651 33.221 32.600 -0.050 0.000 1.432 16 M HN 0.347 nan 8.290 nan 0.000 0.457 17 D N -0.359 120.006 120.400 -0.057 0.000 2.531 17 D HA 0.596 5.238 4.640 0.003 0.000 0.244 17 D C -0.361 175.811 176.300 -0.213 0.000 1.090 17 D CA -0.232 53.728 54.000 -0.066 0.000 0.989 17 D CB 1.520 42.382 40.800 0.103 0.000 1.433 17 D HN 0.672 nan 8.370 nan 0.000 0.492 18 G N 0.807 109.358 108.800 -0.416 0.000 2.554 18 G HA2 0.347 4.309 3.960 0.003 0.000 0.238 18 G HA3 0.347 4.309 3.960 0.003 0.000 0.238 18 G C -2.134 172.712 174.900 -0.090 0.000 1.259 18 G CA -0.759 43.948 45.100 -0.656 0.000 0.843 18 G HN 0.420 nan 8.290 nan 0.000 0.582 19 P HA 0.148 nan 4.420 nan 0.000 0.268 19 P C -0.670 176.760 177.300 0.217 0.000 1.208 19 P CA 0.143 63.303 63.100 0.099 0.000 0.777 19 P CB 0.888 32.644 31.700 0.093 0.000 0.875 20 K N 1.098 121.599 120.400 0.169 0.000 3.350 20 K HA 0.265 4.587 4.320 0.003 0.000 0.181 20 K C -0.639 176.022 176.600 0.101 0.000 1.064 20 K CA -0.437 55.942 56.287 0.153 0.000 0.839 20 K CB 0.944 33.526 32.500 0.138 0.000 0.819 20 K HN 0.182 nan 8.250 nan 0.000 0.523 21 V N 1.745 121.715 119.914 0.095 0.000 2.583 21 V HA 0.125 4.247 4.120 0.003 0.000 0.287 21 V C 0.597 176.725 176.094 0.057 0.000 1.051 21 V CA -0.452 61.900 62.300 0.086 0.000 1.010 21 V CB 1.155 33.034 31.823 0.094 0.000 0.988 21 V HN 0.337 nan 8.190 nan 0.000 0.478 22 K N 3.016 123.460 120.400 0.075 0.000 2.295 22 K HA 0.220 4.542 4.320 0.003 0.000 0.270 22 K C -0.083 176.525 176.600 0.014 0.000 1.011 22 K CA -0.483 55.837 56.287 0.054 0.000 0.953 22 K CB 0.770 33.321 32.500 0.086 0.000 0.956 22 K HN 0.708 nan 8.250 nan 0.000 0.477 23 Q N 3.583 123.357 119.800 -0.043 0.000 2.288 23 Q HA 0.149 4.491 4.340 0.003 0.000 0.254 23 Q C -1.210 174.786 176.000 -0.007 0.000 0.932 23 Q CA -0.353 55.350 55.803 -0.167 0.000 0.902 23 Q CB 0.579 29.239 28.738 -0.131 0.000 1.203 23 Q HN 0.372 nan 8.270 nan 0.000 0.415 24 W N 4.474 125.764 121.300 -0.017 0.000 2.237 24 W HA 0.387 5.049 4.660 0.004 0.000 0.335 24 W C -2.108 174.376 176.519 -0.059 0.000 1.230 24 W CA -2.575 54.738 57.345 -0.054 0.000 1.253 24 W CB -0.655 28.744 29.460 -0.103 0.000 1.129 24 W HN 0.554 nan 8.180 nan 0.000 0.590 25 P HA 0.372 nan 4.420 nan 0.000 0.279 25 P C -0.544 176.783 177.300 0.046 0.000 1.239 25 P CA 0.089 63.221 63.100 0.055 0.000 0.789 25 P CB 1.553 33.261 31.700 0.014 0.000 0.933 26 L N 1.025 122.255 121.223 0.012 0.000 2.257 26 L HA 0.556 4.898 4.340 0.003 0.000 0.257 26 L C 1.004 177.851 176.870 -0.038 0.000 1.033 26 L CA -0.996 53.842 54.840 -0.004 0.000 0.835 26 L CB 1.696 43.759 42.059 0.008 0.000 1.398 26 L HN 0.339 nan 8.230 nan 0.000 0.429 27 T N -3.874 110.648 114.554 -0.053 0.000 2.904 27 T HA 0.148 4.500 4.350 0.003 0.000 0.290 27 T C 0.760 175.410 174.700 -0.084 0.000 1.018 27 T CA -0.489 61.577 62.100 -0.057 0.000 1.075 27 T CB 1.839 70.681 68.868 -0.043 0.000 0.986 27 T HN 0.737 nan 8.240 nan 0.000 0.523 28 E N 0.654 120.814 120.200 -0.067 0.000 2.035 28 E HA -0.296 4.056 4.350 0.003 0.000 0.204 28 E C 1.950 178.474 176.600 -0.128 0.000 1.025 28 E CA 1.910 58.265 56.400 -0.076 0.000 0.835 28 E CB -0.181 29.490 29.700 -0.048 0.000 0.764 28 E HN 0.949 nan 8.360 nan 0.000 0.457 29 E N 0.307 120.433 120.200 -0.122 0.000 2.136 29 E HA -0.314 4.038 4.350 0.003 0.000 0.208 29 E C 1.794 178.106 176.600 -0.480 0.000 1.035 29 E CA 2.199 58.481 56.400 -0.196 0.000 0.838 29 E CB -0.013 29.644 29.700 -0.072 0.000 0.748 29 E HN 0.150 nan 8.360 nan 0.000 0.459 30 K N -0.306 119.821 120.400 -0.454 0.000 2.365 30 K HA 0.034 4.356 4.320 0.003 0.000 0.197 30 K C 2.084 178.479 176.600 -0.342 0.000 1.042 30 K CA 0.506 56.457 56.287 -0.559 0.000 0.987 30 K CB 0.213 32.517 32.500 -0.327 0.000 0.779 30 K HN 0.241 nan 8.250 nan 0.000 0.484 31 I N 1.606 122.043 120.570 -0.222 0.000 2.233 31 I HA -0.213 3.959 4.170 0.003 0.000 0.243 31 I C 1.860 177.890 176.117 -0.145 0.000 1.093 31 I CA 1.365 62.582 61.300 -0.139 0.000 1.380 31 I CB -0.630 37.315 38.000 -0.091 0.000 1.067 31 I HN 0.154 nan 8.210 nan 0.000 0.413 32 K N 1.491 121.789 120.400 -0.169 0.000 2.009 32 K HA -0.173 4.149 4.320 0.003 0.000 0.210 32 K C 2.282 178.782 176.600 -0.166 0.000 1.049 32 K CA 1.728 57.931 56.287 -0.140 0.000 0.929 32 K CB -0.407 32.015 32.500 -0.130 0.000 0.714 32 K HN 0.272 nan 8.250 nan 0.000 0.440 33 A N 1.794 124.433 122.820 -0.302 0.000 1.940 33 A HA -0.222 4.100 4.320 0.003 0.000 0.221 33 A C 2.179 179.670 177.584 -0.156 0.000 1.190 33 A CA 1.734 53.583 52.037 -0.314 0.000 0.647 33 A CB -0.848 17.748 19.000 -0.674 0.000 0.821 33 A HN 0.219 nan 8.150 nan 0.000 0.457 34 L N -0.324 120.816 121.223 -0.137 0.000 2.095 34 L HA -0.104 4.238 4.340 0.003 0.000 0.204 34 L C 2.696 179.558 176.870 -0.013 0.000 1.080 34 L CA 1.215 56.022 54.840 -0.055 0.000 0.759 34 L CB -0.873 41.173 42.059 -0.020 0.000 0.914 34 L HN 0.448 nan 8.230 nan 0.000 0.439 35 V N -1.915 117.994 119.914 -0.009 0.000 2.392 35 V HA -0.284 3.838 4.120 0.003 0.000 0.249 35 V C 2.197 178.291 176.094 -0.000 0.000 1.059 35 V CA 2.053 64.369 62.300 0.027 0.000 1.051 35 V CB -0.669 31.158 31.823 0.008 0.000 0.658 35 V HN 0.549 nan 8.190 nan 0.000 0.455 36 E N 0.570 120.755 120.200 -0.025 0.000 2.007 36 E HA -0.193 4.159 4.350 0.003 0.000 0.194 36 E C 2.223 178.803 176.600 -0.034 0.000 0.999 36 E CA 2.232 58.617 56.400 -0.024 0.000 0.811 36 E CB -0.294 29.392 29.700 -0.023 0.000 0.762 36 E HN 0.684 nan 8.360 nan 0.000 0.450 37 I N 0.827 121.375 120.570 -0.037 0.000 2.185 37 I HA -0.375 3.797 4.170 0.003 0.000 0.246 37 I C 2.543 178.594 176.117 -0.109 0.000 1.088 37 I CA 1.006 62.276 61.300 -0.049 0.000 1.347 37 I CB -0.357 37.622 38.000 -0.035 0.000 1.041 37 I HN 0.391 nan 8.210 nan 0.000 0.415 38 C N 0.277 119.498 119.300 -0.132 0.000 2.464 38 C HA -0.071 4.391 4.460 0.003 0.000 0.278 38 C C 3.065 177.894 174.990 -0.269 0.000 1.375 38 C CA 1.277 60.115 59.018 -0.300 0.000 1.761 38 C CB -1.107 26.406 27.740 -0.379 0.000 1.944 38 C HN 0.621 nan 8.230 nan 0.000 0.509 39 T N -0.785 113.713 114.554 -0.095 0.000 2.867 39 T HA -0.142 4.210 4.350 0.003 0.000 0.268 39 T C 1.481 176.135 174.700 -0.076 0.000 1.057 39 T CA 1.577 63.653 62.100 -0.041 0.000 1.136 39 T CB -0.220 68.647 68.868 -0.002 0.000 0.874 39 T HN 0.380 nan 8.240 nan 0.000 0.466 40 E N 1.468 121.617 120.200 -0.085 0.000 2.031 40 E HA 0.065 4.417 4.350 0.003 0.000 0.193 40 E C 2.092 178.621 176.600 -0.118 0.000 0.994 40 E CA 0.927 57.281 56.400 -0.078 0.000 0.800 40 E CB -0.731 28.934 29.700 -0.059 0.000 0.752 40 E HN 0.511 nan 8.360 nan 0.000 0.447 41 L N 0.542 121.655 121.223 -0.184 0.000 2.187 41 L HA -0.198 4.144 4.340 0.003 0.000 0.213 41 L C 2.504 179.229 176.870 -0.241 0.000 1.100 41 L CA 1.371 56.057 54.840 -0.257 0.000 0.765 41 L CB -0.325 41.506 42.059 -0.381 0.000 0.904 41 L HN 0.248 nan 8.230 nan 0.000 0.437 42 E N 0.486 120.553 120.200 -0.221 0.000 2.047 42 E HA -0.216 4.136 4.350 0.003 0.000 0.191 42 E C 2.134 178.686 176.600 -0.081 0.000 0.987 42 E CA 1.021 57.336 56.400 -0.142 0.000 0.799 42 E CB 0.165 29.830 29.700 -0.060 0.000 0.752 42 E HN 0.386 nan 8.360 nan 0.000 0.449 43 K N 0.588 120.948 120.400 -0.066 0.000 2.001 43 K HA -0.204 4.118 4.320 0.003 0.000 0.214 43 K C 2.046 178.619 176.600 -0.044 0.000 1.050 43 K CA 1.961 58.223 56.287 -0.042 0.000 0.934 43 K CB -0.225 32.254 32.500 -0.035 0.000 0.718 43 K HN 0.205 nan 8.250 nan 0.000 0.443 44 E N -0.335 119.830 120.200 -0.058 0.000 2.463 44 E HA -0.098 4.254 4.350 0.003 0.000 0.201 44 E C 0.920 177.489 176.600 -0.052 0.000 1.045 44 E CA 0.478 56.849 56.400 -0.049 0.000 0.872 44 E CB -0.132 29.534 29.700 -0.057 0.000 0.797 44 E HN 0.582 nan 8.360 nan 0.000 0.538 45 G N 1.471 110.230 108.800 -0.068 0.000 2.153 45 G HA2 -0.316 3.646 3.960 0.003 0.000 0.252 45 G HA3 -0.316 3.646 3.960 0.003 0.000 0.252 45 G C 0.909 175.761 174.900 -0.080 0.000 0.994 45 G CA 0.621 45.686 45.100 -0.058 0.000 0.698 45 G HN 0.111 nan 8.290 nan 0.000 0.521 46 K N -0.379 119.931 120.400 -0.150 0.000 2.103 46 K HA 0.158 4.480 4.320 0.003 0.000 0.204 46 K C 1.635 178.094 176.600 -0.235 0.000 1.052 46 K CA 1.673 57.834 56.287 -0.210 0.000 0.945 46 K CB -0.033 32.221 32.500 -0.409 0.000 0.722 46 K HN 0.931 nan 8.250 nan 0.000 0.443 47 I N -2.666 117.737 120.570 -0.278 0.000 3.042 47 I HA 0.435 4.607 4.170 0.003 0.000 0.310 47 I C -0.832 175.210 176.117 -0.124 0.000 1.117 47 I CA -1.053 60.091 61.300 -0.260 0.000 1.003 47 I CB 2.599 40.325 38.000 -0.457 0.000 1.228 47 I HN -0.114 nan 8.210 nan 0.000 0.443 48 S N 1.042 116.738 115.700 -0.005 0.000 2.541 48 S HA 0.532 5.004 4.470 0.003 0.000 0.271 48 S C -0.985 173.699 174.600 0.140 0.000 1.133 48 S CA -1.185 57.060 58.200 0.076 0.000 0.876 48 S CB 1.604 64.813 63.200 0.015 0.000 1.105 48 S HN 0.718 nan 8.310 nan 0.000 0.470 49 K N 1.406 121.858 120.400 0.085 0.000 2.414 49 K HA 0.382 4.704 4.320 0.003 0.000 0.272 49 K C 0.094 176.618 176.600 -0.127 0.000 0.993 49 K CA 0.024 56.223 56.287 -0.147 0.000 0.964 49 K CB 0.087 32.462 32.500 -0.208 0.000 0.925 49 K HN 0.718 nan 8.250 nan 0.000 0.487 50 I N -2.414 118.045 120.570 -0.184 0.000 2.957 50 I HA 0.582 4.754 4.170 0.003 0.000 0.310 50 I C 0.244 176.279 176.117 -0.136 0.000 1.063 50 I CA -1.203 60.017 61.300 -0.133 0.000 1.033 50 I CB 1.866 39.794 38.000 -0.119 0.000 1.230 50 I HN 0.535 nan 8.210 nan 0.000 0.447 51 G N 1.264 110.001 108.800 -0.106 0.000 2.528 51 G HA2 0.501 4.463 3.960 0.003 0.000 0.289 51 G HA3 0.501 4.463 3.960 0.003 0.000 0.289 51 G C -1.683 173.154 174.900 -0.104 0.000 1.192 51 G CA -1.315 43.725 45.100 -0.100 0.000 0.921 51 G HN 0.638 nan 8.290 nan 0.000 0.512 52 P HA -0.056 nan 4.420 nan 0.000 0.230 52 P C 1.149 178.389 177.300 -0.100 0.000 1.158 52 P CA 0.772 63.814 63.100 -0.097 0.000 0.769 52 P CB 0.327 31.977 31.700 -0.083 0.000 0.807 53 E N -0.175 119.968 120.200 -0.094 0.000 2.478 53 E HA -0.089 4.263 4.350 0.003 0.000 0.198 53 E C 0.401 176.923 176.600 -0.130 0.000 1.046 53 E CA 0.268 56.610 56.400 -0.097 0.000 0.870 53 E CB -0.840 28.814 29.700 -0.076 0.000 0.818 53 E HN 0.177 nan 8.360 nan 0.000 0.527 54 N N 2.236 120.854 118.700 -0.137 0.000 2.426 54 N HA 0.091 4.833 4.740 0.003 0.000 0.257 54 N C -1.765 173.602 175.510 -0.239 0.000 1.002 54 N CA -1.643 51.302 53.050 -0.177 0.000 0.942 54 N CB 1.673 40.099 38.487 -0.101 0.000 1.112 54 N HN -0.091 nan 8.380 nan 0.000 0.499 55 P HA 0.093 nan 4.420 nan 0.000 0.257 55 P C -0.438 176.657 177.300 -0.341 0.000 1.241 55 P CA 0.154 63.017 63.100 -0.395 0.000 0.816 55 P CB 0.236 31.678 31.700 -0.429 0.000 1.150 56 Y N 0.905 121.214 120.300 0.016 0.000 2.300 56 Y HA 0.461 5.013 4.550 0.003 0.000 0.328 56 Y C 1.197 177.115 175.900 0.030 0.000 1.270 56 Y CA -0.470 57.657 58.100 0.044 0.000 1.352 56 Y CB 0.324 38.838 38.460 0.090 0.000 1.286 56 Y HN -0.068 nan 8.280 nan 0.000 0.536 57 N N -0.789 118.048 118.700 0.228 0.000 2.745 57 N HA 0.358 5.100 4.740 0.003 0.000 0.256 57 N C -1.967 173.606 175.510 0.105 0.000 1.268 57 N CA -0.357 52.771 53.050 0.130 0.000 0.887 57 N CB 2.099 40.622 38.487 0.059 0.000 1.575 57 N HN 0.640 nan 8.380 nan 0.000 0.496 58 T N 2.107 116.698 114.554 0.061 0.000 2.952 58 T HA 0.482 4.833 4.350 0.003 0.000 0.305 58 T C -2.856 171.752 174.700 -0.154 0.000 1.064 58 T CA -0.798 61.276 62.100 -0.043 0.000 1.008 58 T CB 2.239 71.033 68.868 -0.124 0.000 1.078 58 T HN 0.303 nan 8.240 nan 0.000 0.459 59 P HA 0.351 nan 4.420 nan 0.000 0.271 59 P C -0.832 176.148 177.300 -0.533 0.000 1.216 59 P CA -0.442 62.268 63.100 -0.650 0.000 0.776 59 P CB 0.571 31.604 31.700 -1.112 0.000 0.881 60 V N 0.948 120.575 119.914 -0.479 0.000 3.102 60 V HA 0.919 5.041 4.120 0.003 0.000 0.312 60 V C -0.696 175.407 176.094 0.014 0.000 1.135 60 V CA -0.958 61.221 62.300 -0.202 0.000 1.022 60 V CB 1.713 33.422 31.823 -0.190 0.000 1.056 60 V HN 0.657 nan 8.190 nan 0.000 0.436 61 F N -0.496 119.338 119.950 -0.193 0.000 3.122 61 F HA 0.994 5.523 4.527 0.004 0.000 0.325 61 F C -0.731 175.056 175.800 -0.023 0.000 1.162 61 F CA -0.768 57.188 58.000 -0.073 0.000 0.876 61 F CB 0.994 40.035 39.000 0.067 0.000 1.429 61 F HN 0.986 nan 8.300 nan 0.000 0.484 62 A N 1.890 124.692 122.820 -0.030 0.000 2.398 62 A HA 0.802 5.124 4.320 0.003 0.000 0.301 62 A C -1.092 176.598 177.584 0.177 0.000 1.041 62 A CA -0.565 51.450 52.037 -0.037 0.000 0.711 62 A CB 1.385 20.374 19.000 -0.018 0.000 1.240 62 A HN 1.231 nan 8.150 nan 0.000 0.420 63 I N -1.447 119.200 120.570 0.127 0.000 3.522 63 I HA 0.768 4.940 4.170 0.003 0.000 0.292 63 I C -1.056 175.123 176.117 0.105 0.000 1.147 63 I CA -1.159 60.244 61.300 0.172 0.000 1.032 63 I CB 1.694 39.752 38.000 0.096 0.000 1.337 63 I HN 0.619 nan 8.210 nan 0.000 0.496 64 K N 1.400 121.767 120.400 -0.055 0.000 2.615 64 K HA 0.400 4.722 4.320 0.003 0.000 0.249 64 K C -1.256 175.262 176.600 -0.135 0.000 0.977 64 K CA -0.714 55.470 56.287 -0.171 0.000 0.833 64 K CB 2.509 34.763 32.500 -0.409 0.000 1.208 64 K HN 0.463 nan 8.250 nan 0.000 0.443 65 K N 2.282 122.608 120.400 -0.123 0.000 2.383 65 K HA -0.001 4.321 4.320 0.003 0.000 0.286 65 K C 0.634 177.159 176.600 -0.123 0.000 1.051 65 K CA -0.110 56.101 56.287 -0.127 0.000 0.974 65 K CB 0.452 32.872 32.500 -0.134 0.000 0.968 65 K HN 0.470 nan 8.250 nan 0.000 0.475 66 K N 1.982 122.316 120.400 -0.110 0.000 3.120 66 K HA -0.027 4.295 4.320 0.003 0.000 0.275 66 K C -0.370 176.177 176.600 -0.088 0.000 0.914 66 K CA 0.647 56.869 56.287 -0.107 0.000 1.125 66 K CB -0.147 32.303 32.500 -0.083 0.000 1.053 66 K HN 0.362 nan 8.250 nan 0.000 0.450 67 N N 0.244 118.888 118.700 -0.093 0.000 2.236 67 N HA -0.016 4.726 4.740 0.003 0.000 0.196 67 N C -0.563 174.899 175.510 -0.080 0.000 1.114 67 N CA 0.218 53.221 53.050 -0.078 0.000 0.859 67 N CB 0.944 39.382 38.487 -0.082 0.000 0.982 67 N HN 0.553 nan 8.380 nan 0.000 0.493 68 S N -2.172 113.467 115.700 -0.101 0.000 2.672 68 S HA 0.423 4.895 4.470 0.003 0.000 0.271 68 S C 0.296 174.804 174.600 -0.152 0.000 1.171 68 S CA -0.163 57.973 58.200 -0.108 0.000 0.817 68 S CB 1.255 64.394 63.200 -0.102 0.000 1.150 68 S HN 0.022 nan 8.310 nan 0.000 0.478 69 T N -1.291 113.168 114.554 -0.159 0.000 3.004 69 T HA 0.284 4.636 4.350 0.003 0.000 0.266 69 T C 0.524 175.049 174.700 -0.290 0.000 0.986 69 T CA 0.048 62.016 62.100 -0.220 0.000 0.902 69 T CB -0.276 68.508 68.868 -0.140 0.000 1.118 69 T HN 0.931 nan 8.240 nan 0.000 0.522 70 R N 0.031 120.417 120.500 -0.189 0.000 2.490 70 R HA 0.496 4.838 4.340 0.003 0.000 0.278 70 R C -1.121 175.092 176.300 -0.144 0.000 1.069 70 R CA -0.865 55.170 56.100 -0.108 0.000 1.080 70 R CB 0.425 30.715 30.300 -0.017 0.000 1.030 70 R HN 0.306 nan 8.270 nan 0.000 0.491 71 W N 1.628 122.912 121.300 -0.025 0.000 2.303 71 W HA 0.371 5.032 4.660 0.003 0.000 0.334 71 W C 0.504 176.999 176.519 -0.039 0.000 1.197 71 W CA -0.493 56.832 57.345 -0.033 0.000 1.262 71 W CB 0.806 30.248 29.460 -0.030 0.000 1.153 71 W HN 0.504 nan 8.180 nan 0.000 0.596 72 R N 2.663 123.296 120.500 0.223 0.000 2.621 72 R HA 0.297 4.639 4.340 0.003 0.000 0.292 72 R C -0.633 175.692 176.300 0.041 0.000 0.969 72 R CA -0.917 55.239 56.100 0.094 0.000 0.887 72 R CB 1.228 31.542 30.300 0.023 0.000 1.180 72 R HN 0.490 nan 8.270 nan 0.000 0.450 73 K N 4.539 124.943 120.400 0.006 0.000 2.276 73 K HA 0.226 4.548 4.320 0.003 0.000 0.283 73 K C -1.416 175.103 176.600 -0.135 0.000 1.044 73 K CA -0.450 55.791 56.287 -0.076 0.000 0.944 73 K CB 0.815 33.281 32.500 -0.057 0.000 1.012 73 K HN 0.393 nan 8.250 nan 0.000 0.472 74 L N 5.118 126.150 121.223 -0.318 0.000 2.409 74 L HA 0.385 4.727 4.340 0.003 0.000 0.272 74 L C -1.613 175.049 176.870 -0.347 0.000 0.980 74 L CA -0.620 53.998 54.840 -0.371 0.000 0.826 74 L CB 2.017 43.693 42.059 -0.639 0.000 1.268 74 L HN 0.409 nan 8.230 nan 0.000 0.407 75 V N 3.397 123.196 119.914 -0.192 0.000 2.459 75 V HA 0.375 4.497 4.120 0.003 0.000 0.295 75 V C -0.516 175.464 176.094 -0.191 0.000 1.029 75 V CA -0.638 61.466 62.300 -0.327 0.000 0.874 75 V CB 1.642 33.072 31.823 -0.656 0.000 0.985 75 V HN 0.728 nan 8.190 nan 0.000 0.438 76 D N 3.164 123.501 120.400 -0.106 0.000 2.558 76 D HA 0.228 4.870 4.640 0.003 0.000 0.221 76 D C 0.593 176.887 176.300 -0.010 0.000 1.143 76 D CA -0.196 53.868 54.000 0.106 0.000 1.010 76 D CB -0.111 40.875 40.800 0.311 0.000 1.068 76 D HN 0.458 nan 8.370 nan 0.000 0.511 77 F N 1.153 121.203 119.950 0.167 0.000 2.802 77 F HA 0.090 4.619 4.527 0.004 0.000 0.300 77 F C 2.215 178.106 175.800 0.152 0.000 1.168 77 F CA -0.158 57.934 58.000 0.152 0.000 1.433 77 F CB 0.131 39.248 39.000 0.195 0.000 1.115 77 F HN 0.152 nan 8.300 nan 0.000 0.582 78 R N 0.382 121.046 120.500 0.272 0.000 2.159 78 R HA -0.241 4.101 4.340 0.003 0.000 0.249 78 R C 2.101 178.491 176.300 0.150 0.000 1.136 78 R CA 1.855 58.058 56.100 0.171 0.000 0.951 78 R CB -0.483 29.855 30.300 0.063 0.000 0.876 78 R HN 0.245 nan 8.270 nan 0.000 0.440 79 E N 0.729 121.013 120.200 0.141 0.000 2.038 79 E HA -0.201 4.151 4.350 0.003 0.000 0.195 79 E C 2.014 178.699 176.600 0.142 0.000 1.000 79 E CA 1.090 57.559 56.400 0.116 0.000 0.803 79 E CB -0.349 29.415 29.700 0.106 0.000 0.750 79 E HN 0.142 nan 8.360 nan 0.000 0.448 80 L N 2.067 123.423 121.223 0.221 0.000 2.012 80 L HA -0.186 4.156 4.340 0.003 0.000 0.210 80 L C 1.649 178.676 176.870 0.261 0.000 1.073 80 L CA 1.762 56.744 54.840 0.236 0.000 0.748 80 L CB -0.755 41.525 42.059 0.367 0.000 0.891 80 L HN 0.028 nan 8.230 nan 0.000 0.431 81 N N 0.134 119.013 118.700 0.299 0.000 2.104 81 N HA -0.228 4.514 4.740 0.003 0.000 0.190 81 N C 1.847 177.431 175.510 0.123 0.000 1.024 81 N CA 1.607 54.792 53.050 0.224 0.000 0.853 81 N CB -0.263 38.331 38.487 0.179 0.000 1.008 81 N HN 0.415 nan 8.380 nan 0.000 0.424 82 K N 0.690 121.150 120.400 0.100 0.000 2.097 82 K HA 0.026 4.348 4.320 0.003 0.000 0.206 82 K C 1.644 178.264 176.600 0.033 0.000 1.049 82 K CA 0.943 57.259 56.287 0.049 0.000 0.933 82 K CB 0.066 32.589 32.500 0.039 0.000 0.717 82 K HN 0.179 nan 8.250 nan 0.000 0.442 83 R N 0.185 120.713 120.500 0.047 0.000 2.320 83 R HA 0.072 4.414 4.340 0.003 0.000 0.211 83 R C -0.157 176.158 176.300 0.025 0.000 0.931 83 R CA 0.327 56.434 56.100 0.012 0.000 1.071 83 R CB 0.345 30.631 30.300 -0.023 0.000 1.025 83 R HN -0.013 nan 8.270 nan 0.000 0.495 84 T N 2.347 116.944 114.554 0.071 0.000 2.795 84 T HA 0.102 4.454 4.350 0.003 0.000 0.282 84 T C 0.095 174.745 174.700 -0.082 0.000 0.980 84 T CA -0.708 61.443 62.100 0.085 0.000 1.012 84 T CB 1.539 70.560 68.868 0.256 0.000 0.936 84 T HN 0.249 nan 8.240 nan 0.000 0.457 85 Q N 2.980 122.690 119.800 -0.150 0.000 2.593 85 Q HA 0.062 4.404 4.340 0.003 0.000 0.285 85 Q C -0.391 175.191 176.000 -0.696 0.000 1.185 85 Q CA 0.160 55.770 55.803 -0.322 0.000 1.012 85 Q CB 0.604 29.163 28.738 -0.298 0.000 1.322 85 Q HN 0.526 nan 8.270 nan 0.000 0.500 86 D N -0.783 119.170 120.400 -0.746 0.000 2.560 86 D HA 0.558 5.200 4.640 0.003 0.000 0.277 86 D C -0.683 174.708 176.300 -1.515 0.000 1.194 86 D CA -0.312 53.073 54.000 -1.024 0.000 1.092 86 D CB 0.738 41.301 40.800 -0.394 0.000 1.169 86 D HN 0.456 nan 8.370 nan 0.000 0.607 97 P HA 0.448 nan 4.420 nan 0.000 0.298 97 P C -0.179 176.715 177.300 -0.677 0.000 1.314 97 P CA -0.525 62.225 63.100 -0.583 0.000 0.854 97 P CB 1.968 33.450 31.700 -0.362 0.000 1.019 98 A N 2.245 124.857 122.820 -0.347 0.000 2.235 98 A HA 0.214 4.536 4.320 0.003 0.000 0.208 98 A C 1.804 179.268 177.584 -0.200 0.000 1.172 98 A CA 0.990 52.885 52.037 -0.236 0.000 0.786 98 A CB -0.887 18.043 19.000 -0.117 0.000 0.804 98 A HN 0.704 nan 8.150 nan 0.000 0.479 99 G N 1.387 110.059 108.800 -0.213 0.000 2.637 99 G HA2 -0.235 3.727 3.960 0.003 0.000 0.215 99 G HA3 -0.235 3.727 3.960 0.003 0.000 0.215 99 G C 1.534 176.357 174.900 -0.127 0.000 1.289 99 G CA 1.186 46.201 45.100 -0.141 0.000 0.816 99 G HN 0.882 nan 8.290 nan 0.000 0.580 100 L N -0.387 120.763 121.223 -0.123 0.000 2.197 100 L HA -0.043 4.299 4.340 0.003 0.000 0.215 100 L C 2.552 179.347 176.870 -0.125 0.000 1.095 100 L CA 2.491 57.283 54.840 -0.081 0.000 0.764 100 L CB -0.585 41.465 42.059 -0.015 0.000 0.897 100 L HN 0.283 nan 8.230 nan 0.000 0.436 101 K N 0.798 121.104 120.400 -0.157 0.000 2.286 101 K HA -0.232 4.090 4.320 0.003 0.000 0.203 101 K C 2.026 178.515 176.600 -0.185 0.000 1.045 101 K CA 1.917 58.099 56.287 -0.174 0.000 0.935 101 K CB 0.066 32.459 32.500 -0.178 0.000 0.737 101 K HN 0.385 nan 8.250 nan 0.000 0.460 102 K N -0.135 120.174 120.400 -0.151 0.000 2.365 102 K HA 0.085 4.407 4.320 0.003 0.000 0.195 102 K C -0.216 176.305 176.600 -0.132 0.000 1.079 102 K CA -0.188 56.019 56.287 -0.134 0.000 0.979 102 K CB 0.452 32.895 32.500 -0.095 0.000 0.929 102 K HN -0.120 nan 8.250 nan 0.000 0.523 103 K N 1.416 121.747 120.400 -0.115 0.000 2.604 103 K HA -0.195 4.127 4.320 0.003 0.000 0.277 103 K C 0.811 177.342 176.600 -0.115 0.000 0.966 103 K CA 0.742 56.972 56.287 -0.094 0.000 0.991 103 K CB 0.277 32.735 32.500 -0.069 0.000 0.865 103 K HN 0.110 nan 8.250 nan 0.000 0.511 104 K N 0.295 120.641 120.400 -0.091 0.000 2.103 104 K HA -0.043 4.279 4.320 0.003 0.000 0.204 104 K C -0.133 176.437 176.600 -0.051 0.000 1.052 104 K CA 0.906 57.147 56.287 -0.078 0.000 0.945 104 K CB 0.325 32.785 32.500 -0.066 0.000 0.722 104 K HN 0.439 nan 8.250 nan 0.000 0.443 105 S N -0.286 115.322 115.700 -0.153 0.000 2.543 105 S HA 0.397 4.869 4.470 0.003 0.000 0.271 105 S C -1.548 172.887 174.600 -0.276 0.000 1.148 105 S CA -0.901 57.153 58.200 -0.244 0.000 0.914 105 S CB 2.418 65.395 63.200 -0.372 0.000 1.096 105 S HN -0.043 nan 8.310 nan 0.000 0.471 106 V N 2.429 122.254 119.914 -0.148 0.000 2.604 106 V HA 0.701 4.823 4.120 0.003 0.000 0.305 106 V C -0.262 175.902 176.094 0.117 0.000 1.043 106 V CA -0.433 61.900 62.300 0.054 0.000 0.888 106 V CB 2.297 34.183 31.823 0.105 0.000 0.995 106 V HN 0.918 nan 8.190 nan 0.000 0.429 107 T N 3.232 117.909 114.554 0.206 0.000 2.887 107 T HA 0.646 4.998 4.350 0.003 0.000 0.288 107 T C -0.585 174.140 174.700 0.041 0.000 1.021 107 T CA -0.430 61.748 62.100 0.129 0.000 1.000 107 T CB 1.933 70.882 68.868 0.135 0.000 1.034 107 T HN 0.358 nan 8.240 nan 0.000 0.467 108 V N 3.693 123.584 119.914 -0.038 0.000 2.532 108 V HA 0.578 4.700 4.120 0.003 0.000 0.295 108 V C -0.469 175.511 176.094 -0.190 0.000 1.041 108 V CA -0.794 61.383 62.300 -0.204 0.000 0.926 108 V CB 1.313 32.998 31.823 -0.230 0.000 0.992 108 V HN 0.660 nan 8.190 nan 0.000 0.457 109 L N 3.054 124.129 121.223 -0.246 0.000 2.365 109 L HA 0.564 4.906 4.340 0.003 0.000 0.273 109 L C -0.543 176.208 176.870 -0.199 0.000 1.000 109 L CA -0.548 54.177 54.840 -0.190 0.000 0.819 109 L CB 2.043 43.999 42.059 -0.171 0.000 1.284 109 L HN 0.494 nan 8.230 nan 0.000 0.418 110 D N 2.034 122.333 120.400 -0.168 0.000 2.380 110 D HA 0.209 4.851 4.640 0.003 0.000 0.230 110 D C 0.467 176.654 176.300 -0.189 0.000 1.154 110 D CA -0.105 53.794 54.000 -0.167 0.000 0.859 110 D CB 1.824 42.537 40.800 -0.146 0.000 1.045 110 D HN 0.349 nan 8.370 nan 0.000 0.495 111 V N 2.017 121.793 119.914 -0.230 0.000 3.483 111 V HA 0.355 4.477 4.120 0.003 0.000 0.301 111 V C 1.823 177.627 176.094 -0.485 0.000 1.389 111 V CA 0.560 62.665 62.300 -0.324 0.000 1.101 111 V CB 0.310 31.928 31.823 -0.343 0.000 0.971 111 V HN 0.445 nan 8.190 nan 0.000 0.434 112 G N 1.463 110.049 108.800 -0.357 0.000 2.663 112 G HA2 -0.378 3.584 3.960 0.003 0.000 0.222 112 G HA3 -0.378 3.584 3.960 0.003 0.000 0.222 112 G C 1.050 175.561 174.900 -0.649 0.000 1.146 112 G CA 1.710 46.588 45.100 -0.371 0.000 0.764 112 G HN 0.534 nan 8.290 nan 0.000 0.608 113 D N 1.061 121.141 120.400 -0.533 0.000 2.154 113 D HA -0.225 4.417 4.640 0.003 0.000 0.190 113 D C 2.828 178.826 176.300 -0.502 0.000 1.003 113 D CA 1.730 55.444 54.000 -0.476 0.000 0.849 113 D CB -0.887 39.773 40.800 -0.234 0.000 0.942 113 D HN 0.375 nan 8.370 nan 0.000 0.446 114 A N 0.531 122.971 122.820 -0.633 0.000 1.954 114 A HA -0.298 4.024 4.320 0.003 0.000 0.222 114 A C 2.112 179.271 177.584 -0.709 0.000 1.199 114 A CA 1.943 53.537 52.037 -0.738 0.000 0.657 114 A CB -1.301 16.918 19.000 -1.302 0.000 0.823 114 A HN 0.295 nan 8.150 nan 0.000 0.463 115 Y N -1.211 118.732 120.300 -0.595 0.000 2.165 115 Y HA -0.180 4.372 4.550 0.003 0.000 0.286 115 Y C 2.051 178.013 175.900 0.104 0.000 1.155 115 Y CA 0.925 58.854 58.100 -0.286 0.000 1.164 115 Y CB -1.069 37.227 38.460 -0.273 0.000 0.978 115 Y HN 0.349 nan 8.280 nan 0.000 0.513 116 F N -0.455 119.578 119.950 0.138 0.000 2.583 116 F HA -0.126 4.403 4.527 0.003 0.000 0.297 116 F C 2.181 178.060 175.800 0.132 0.000 1.131 116 F CA 0.561 58.650 58.000 0.149 0.000 1.467 116 F CB -1.241 37.825 39.000 0.111 0.000 1.097 116 F HN -0.040 nan 8.300 nan 0.000 0.586 117 S N -1.040 114.841 115.700 0.302 0.000 2.470 117 S HA 0.070 4.542 4.470 0.003 0.000 0.225 117 S C 0.819 175.577 174.600 0.263 0.000 1.006 117 S CA 0.140 58.493 58.200 0.256 0.000 0.934 117 S CB 0.182 63.539 63.200 0.263 0.000 0.778 117 S HN -0.050 nan 8.310 nan 0.000 0.517 118 V N 4.839 124.940 119.914 0.312 0.000 2.427 118 V HA 0.345 4.467 4.120 0.003 0.000 0.286 118 V C -2.275 173.968 176.094 0.248 0.000 1.034 118 V CA -2.294 60.175 62.300 0.281 0.000 0.893 118 V CB 1.383 33.409 31.823 0.338 0.000 0.982 118 V HN 0.123 nan 8.190 nan 0.000 0.452 119 P HA 0.228 nan 4.420 nan 0.000 0.274 119 P C -0.802 176.600 177.300 0.170 0.000 1.231 119 P CA -0.310 62.889 63.100 0.165 0.000 0.790 119 P CB 1.584 33.359 31.700 0.125 0.000 0.951 120 L N 2.013 123.336 121.223 0.166 0.000 2.317 120 L HA 0.318 4.660 4.340 0.003 0.000 0.281 120 L C 0.215 177.175 176.870 0.150 0.000 1.024 120 L CA -0.844 54.096 54.840 0.167 0.000 0.810 120 L CB 1.154 43.314 42.059 0.169 0.000 1.240 120 L HN 0.313 nan 8.230 nan 0.000 0.427 121 D N 3.643 124.135 120.400 0.154 0.000 2.479 121 D HA -0.111 4.531 4.640 0.003 0.000 0.257 121 D C 1.166 177.560 176.300 0.156 0.000 1.230 121 D CA 0.705 54.792 54.000 0.144 0.000 0.912 121 D CB 0.746 41.631 40.800 0.142 0.000 1.130 121 D HN 0.634 nan 8.370 nan 0.000 0.515 122 E N 2.580 122.844 120.200 0.106 0.000 2.164 122 E HA -0.367 3.985 4.350 0.003 0.000 0.233 122 E C 1.057 177.693 176.600 0.060 0.000 1.073 122 E CA 2.524 58.968 56.400 0.073 0.000 0.941 122 E CB -0.012 29.719 29.700 0.052 0.000 0.820 122 E HN 0.720 nan 8.360 nan 0.000 0.486 123 D N -0.780 119.664 120.400 0.075 0.000 2.239 123 D HA -0.197 4.445 4.640 0.003 0.000 0.202 123 D C 1.516 177.841 176.300 0.041 0.000 0.993 123 D CA 1.006 55.038 54.000 0.053 0.000 0.874 123 D CB -0.221 40.638 40.800 0.099 0.000 0.922 123 D HN 0.206 nan 8.370 nan 0.000 0.464 124 F N 0.691 120.625 119.950 -0.027 0.000 2.619 124 F HA 0.225 4.754 4.527 0.003 0.000 0.293 124 F C 1.875 177.614 175.800 -0.102 0.000 1.119 124 F CA 0.101 58.100 58.000 -0.003 0.000 1.445 124 F CB 0.164 39.205 39.000 0.069 0.000 1.119 124 F HN -0.297 nan 8.300 nan 0.000 0.573 125 R N 1.251 121.698 120.500 -0.088 0.000 2.103 125 R HA -0.234 4.108 4.340 0.003 0.000 0.242 125 R C 2.315 178.486 176.300 -0.214 0.000 1.142 125 R CA 2.228 58.258 56.100 -0.116 0.000 0.960 125 R CB -0.566 29.732 30.300 -0.003 0.000 0.858 125 R HN 0.365 nan 8.270 nan 0.000 0.439 126 K N -0.120 120.098 120.400 -0.304 0.000 2.089 126 K HA -0.252 4.070 4.320 0.003 0.000 0.210 126 K C 1.622 178.123 176.600 -0.165 0.000 1.048 126 K CA 1.990 58.136 56.287 -0.234 0.000 0.926 126 K CB -0.698 31.618 32.500 -0.306 0.000 0.714 126 K HN 0.206 nan 8.250 nan 0.000 0.448 127 Y N 2.745 122.820 120.300 -0.375 0.000 2.256 127 Y HA -0.126 4.426 4.550 0.003 0.000 0.288 127 Y C 2.489 178.222 175.900 -0.277 0.000 1.155 127 Y CA 1.444 59.206 58.100 -0.563 0.000 1.203 127 Y CB -1.172 36.695 38.460 -0.989 0.000 0.980 127 Y HN 0.368 nan 8.280 nan 0.000 0.530 128 T N -1.721 112.791 114.554 -0.070 0.000 3.380 128 T HA 0.475 4.827 4.350 0.003 0.000 0.250 128 T C 0.705 175.636 174.700 0.384 0.000 1.082 128 T CA 0.053 62.273 62.100 0.199 0.000 0.968 128 T CB -0.915 68.030 68.868 0.129 0.000 1.027 128 T HN 0.247 nan 8.240 nan 0.000 0.575 129 A N 1.677 124.651 122.820 0.257 0.000 2.462 129 A HA 0.599 4.921 4.320 0.003 0.000 0.243 129 A C -0.058 177.700 177.584 0.290 0.000 1.076 129 A CA -0.652 51.511 52.037 0.211 0.000 0.773 129 A CB -0.250 18.823 19.000 0.122 0.000 1.010 129 A HN 0.789 nan 8.150 nan 0.000 0.493 130 F N -0.989 119.005 119.950 0.074 0.000 2.715 130 F HA 0.833 5.362 4.527 0.003 0.000 0.318 130 F C -0.478 175.322 175.800 -0.000 0.000 1.141 130 F CA -0.813 57.195 58.000 0.013 0.000 0.950 130 F CB 1.487 40.489 39.000 0.003 0.000 1.374 130 F HN 0.345 nan 8.300 nan 0.000 0.477 131 T N 2.377 117.014 114.554 0.138 0.000 2.937 131 T HA 0.501 4.853 4.350 0.003 0.000 0.297 131 T C -0.659 174.072 174.700 0.052 0.000 0.991 131 T CA -0.365 61.724 62.100 -0.018 0.000 0.990 131 T CB 1.273 70.106 68.868 -0.058 0.000 0.991 131 T HN 0.591 nan 8.240 nan 0.000 0.440 132 I N 6.310 126.897 120.570 0.030 0.000 2.337 132 I HA 0.246 4.418 4.170 0.003 0.000 0.291 132 I C -1.694 174.411 176.117 -0.021 0.000 1.046 132 I CA -2.111 59.219 61.300 0.049 0.000 1.324 132 I CB 0.992 39.041 38.000 0.081 0.000 1.409 132 I HN 0.312 nan 8.210 nan 0.000 0.494 133 P HA 0.131 nan 4.420 nan 0.000 0.277 133 P C -0.705 176.573 177.300 -0.037 0.000 1.276 133 P CA -0.314 62.766 63.100 -0.034 0.000 0.788 133 P CB 1.025 32.710 31.700 -0.025 0.000 1.114 134 S N -1.199 114.478 115.700 -0.038 0.000 2.599 134 S HA 0.581 5.053 4.470 0.003 0.000 0.287 134 S C -0.140 174.440 174.600 -0.033 0.000 1.105 134 S CA -0.959 57.218 58.200 -0.038 0.000 0.899 134 S CB 0.667 63.842 63.200 -0.042 0.000 1.100 134 S HN 0.269 nan 8.310 nan 0.000 0.482 135 I N 2.522 123.073 120.570 -0.033 0.000 2.529 135 I HA 0.253 4.425 4.170 0.003 0.000 0.284 135 I C 1.173 177.274 176.117 -0.026 0.000 1.082 135 I CA 0.036 61.319 61.300 -0.029 0.000 1.406 135 I CB 0.292 38.275 38.000 -0.029 0.000 1.405 135 I HN 0.989 nan 8.210 nan 0.000 0.548 136 N N 4.429 123.115 118.700 -0.023 0.000 2.857 136 N HA -0.295 4.447 4.740 0.003 0.000 0.242 136 N C 0.318 175.815 175.510 -0.022 0.000 0.983 136 N CA 1.510 54.547 53.050 -0.021 0.000 0.934 136 N CB -0.768 37.708 38.487 -0.020 0.000 1.115 136 N HN 0.893 nan 8.380 nan 0.000 0.593 137 N N -1.487 117.198 118.700 -0.025 0.000 2.878 137 N HA -0.192 4.550 4.740 0.003 0.000 0.247 137 N C 0.297 175.789 175.510 -0.030 0.000 1.021 137 N CA 1.104 54.137 53.050 -0.028 0.000 0.873 137 N CB -1.119 37.353 38.487 -0.025 0.000 1.128 137 N HN 0.589 nan 8.380 nan 0.000 0.571 138 E N 0.112 120.295 120.200 -0.028 0.000 2.233 138 E HA -0.216 4.136 4.350 0.003 0.000 0.210 138 E C 1.304 177.884 176.600 -0.033 0.000 1.046 138 E CA 2.252 58.635 56.400 -0.028 0.000 0.844 138 E CB -0.114 29.569 29.700 -0.028 0.000 0.741 138 E HN 0.816 nan 8.360 nan 0.000 0.465 139 T N -2.719 111.812 114.554 -0.038 0.000 2.804 139 T HA 0.542 4.894 4.350 0.003 0.000 0.290 139 T C -2.923 171.746 174.700 -0.051 0.000 1.099 139 T CA -1.974 60.098 62.100 -0.045 0.000 1.011 139 T CB 2.185 71.023 68.868 -0.050 0.000 1.291 139 T HN -0.283 nan 8.240 nan 0.000 0.523 140 P HA 0.501 nan 4.420 nan 0.000 0.278 140 P C 0.182 177.432 177.300 -0.084 0.000 1.258 140 P CA -0.302 62.756 63.100 -0.071 0.000 0.811 140 P CB 0.369 32.022 31.700 -0.079 0.000 1.063 141 G N 0.330 109.076 108.800 -0.090 0.000 2.599 141 G HA2 0.455 4.417 3.960 0.003 0.000 0.264 141 G HA3 0.455 4.417 3.960 0.003 0.000 0.264 141 G C -0.489 174.316 174.900 -0.158 0.000 1.200 141 G CA -0.714 44.325 45.100 -0.102 0.000 0.896 141 G HN 0.398 nan 8.290 nan 0.000 0.536 142 I N 1.082 121.538 120.570 -0.189 0.000 2.325 142 I HA 0.285 4.457 4.170 0.003 0.000 0.291 142 I C 0.428 176.252 176.117 -0.488 0.000 1.019 142 I CA -0.396 60.697 61.300 -0.346 0.000 1.302 142 I CB 0.951 38.755 38.000 -0.326 0.000 1.401 142 I HN 0.158 nan 8.210 nan 0.000 0.485 143 R N 6.047 126.210 120.500 -0.561 0.000 2.346 143 R HA 0.589 4.931 4.340 0.003 0.000 0.311 143 R C -1.342 174.509 176.300 -0.747 0.000 0.983 143 R CA -0.714 55.055 56.100 -0.552 0.000 0.880 143 R CB 1.653 31.752 30.300 -0.336 0.000 1.100 143 R HN 0.448 nan 8.270 nan 0.000 0.453 144 Y N 0.010 119.893 120.300 -0.694 0.000 2.638 144 Y HA 0.325 4.877 4.550 0.003 0.000 0.339 144 Y C 0.053 175.633 175.900 -0.533 0.000 1.084 144 Y CA -0.876 56.841 58.100 -0.639 0.000 1.068 144 Y CB 2.025 40.004 38.460 -0.803 0.000 1.294 144 Y HN 0.432 nan 8.280 nan 0.000 0.480 145 Q N 0.530 120.316 119.800 -0.023 0.000 2.377 145 Q HA 0.415 4.757 4.340 0.003 0.000 0.279 145 Q C -2.128 173.978 176.000 0.177 0.000 1.049 145 Q CA -0.819 55.060 55.803 0.125 0.000 0.825 145 Q CB 1.934 30.701 28.738 0.048 0.000 1.401 145 Q HN 0.727 nan 8.270 nan 0.000 0.404 146 Y N 1.985 122.378 120.300 0.154 0.000 2.336 146 Y HA 0.168 4.720 4.550 0.003 0.000 0.331 146 Y C 0.762 176.693 175.900 0.052 0.000 1.211 146 Y CA 0.798 58.962 58.100 0.108 0.000 1.346 146 Y CB 1.109 39.642 38.460 0.122 0.000 1.271 146 Y HN 0.783 nan 8.280 nan 0.000 0.538 147 N N -0.192 118.623 118.700 0.192 0.000 2.317 147 N HA 0.122 4.864 4.740 0.003 0.000 0.199 147 N C -0.617 174.995 175.510 0.171 0.000 1.145 147 N CA 0.034 53.162 53.050 0.130 0.000 0.882 147 N CB 0.828 39.349 38.487 0.056 0.000 1.113 147 N HN 0.347 nan 8.380 nan 0.000 0.486 148 V N -1.252 118.809 119.914 0.245 0.000 3.302 148 V HA 0.496 4.618 4.120 0.003 0.000 0.304 148 V C 0.051 176.353 176.094 0.346 0.000 1.209 148 V CA -1.187 61.286 62.300 0.289 0.000 1.032 148 V CB 0.838 32.852 31.823 0.318 0.000 1.219 148 V HN -0.087 nan 8.190 nan 0.000 0.469 149 L N 2.041 123.485 121.223 0.368 0.000 2.361 149 L HA 0.381 4.723 4.340 0.003 0.000 0.278 149 L C -2.330 174.730 176.870 0.315 0.000 1.113 149 L CA -1.283 53.738 54.840 0.301 0.000 0.849 149 L CB 0.622 42.854 42.059 0.288 0.000 1.155 149 L HN 0.474 nan 8.230 nan 0.000 0.452 150 P HA 0.123 nan 4.420 nan 0.000 0.280 150 P C -0.991 176.278 177.300 -0.051 0.000 1.244 150 P CA -0.469 62.443 63.100 -0.313 0.000 0.784 150 P CB 0.601 31.689 31.700 -1.021 0.000 0.913 151 Q N 1.323 121.214 119.800 0.153 0.000 2.373 151 Q HA 0.375 4.716 4.340 0.003 0.000 0.255 151 Q C 1.249 177.347 176.000 0.163 0.000 0.980 151 Q CA 0.314 56.172 55.803 0.091 0.000 0.882 151 Q CB 0.092 28.881 28.738 0.084 0.000 1.249 151 Q HN 0.828 nan 8.270 nan 0.000 0.438 152 G N 0.947 109.819 108.800 0.120 0.000 2.205 152 G HA2 -0.271 3.691 3.960 0.003 0.000 0.261 152 G HA3 -0.271 3.691 3.960 0.003 0.000 0.261 152 G C -0.600 174.444 174.900 0.239 0.000 0.980 152 G CA 0.113 45.362 45.100 0.248 0.000 0.632 152 G HN 0.676 nan 8.290 nan 0.000 0.533 153 W N 2.649 123.798 121.300 -0.251 0.000 2.315 153 W HA 0.604 5.266 4.660 0.003 0.000 0.316 153 W C 1.503 177.833 176.519 -0.315 0.000 1.211 153 W CA -0.796 56.283 57.345 -0.443 0.000 1.201 153 W CB 0.898 29.898 29.460 -0.766 0.000 1.184 153 W HN 0.210 nan 8.180 nan 0.000 0.544 154 K N 3.228 123.223 120.400 -0.675 0.000 2.097 154 K HA -0.063 4.259 4.320 0.003 0.000 0.206 154 K C 1.725 177.694 176.600 -1.052 0.000 1.049 154 K CA 1.790 57.685 56.287 -0.653 0.000 0.933 154 K CB -0.683 31.620 32.500 -0.329 0.000 0.717 154 K HN 0.640 nan 8.250 nan 0.000 0.442 155 G N 0.737 108.251 108.800 -2.143 0.000 2.432 155 G HA2 -0.226 3.736 3.960 0.003 0.000 0.219 155 G HA3 -0.226 3.736 3.960 0.003 0.000 0.219 155 G C 1.314 175.356 174.900 -1.429 0.000 1.135 155 G CA 0.842 44.656 45.100 -2.143 0.000 0.767 155 G HN 0.388 nan 8.290 nan 0.000 0.550 156 S N 1.968 116.981 115.700 -1.146 0.000 2.344 156 S HA -0.085 4.387 4.470 0.003 0.000 0.217 156 S C 0.182 174.458 174.600 -0.540 0.000 1.033 156 S CA 1.549 59.321 58.200 -0.714 0.000 1.017 156 S CB -1.208 61.341 63.200 -1.084 0.000 0.941 156 S HN 0.286 nan 8.310 nan 0.000 0.430 157 P HA -0.138 nan 4.420 nan 0.000 0.217 157 P C 1.390 178.651 177.300 -0.065 0.000 1.151 157 P CA 1.661 64.744 63.100 -0.029 0.000 0.849 157 P CB -0.162 31.473 31.700 -0.110 0.000 0.787 158 A N -0.169 122.449 122.820 -0.337 0.000 1.821 158 A HA -0.206 4.116 4.320 0.003 0.000 0.215 158 A C 2.193 179.599 177.584 -0.297 0.000 1.216 158 A CA 1.743 53.518 52.037 -0.436 0.000 0.615 158 A CB -1.666 16.748 19.000 -0.975 0.000 0.862 158 A HN 0.054 nan 8.150 nan 0.000 0.450 159 I N -1.735 118.624 120.570 -0.351 0.000 2.229 159 I HA -0.302 3.870 4.170 0.003 0.000 0.250 159 I C 2.271 178.384 176.117 -0.007 0.000 1.096 159 I CA 1.958 63.163 61.300 -0.159 0.000 1.358 159 I CB -0.335 37.609 38.000 -0.094 0.000 1.047 159 I HN 0.464 nan 8.210 nan 0.000 0.422 160 F N 1.115 121.031 119.950 -0.057 0.000 2.811 160 F HA -0.070 4.459 4.527 0.004 0.000 0.301 160 F C 2.331 178.108 175.800 -0.039 0.000 1.151 160 F CA 0.420 58.430 58.000 0.016 0.000 1.412 160 F CB -0.162 38.941 39.000 0.172 0.000 1.113 160 F HN 0.022 nan 8.300 nan 0.000 0.579 161 Q N 0.670 120.465 119.800 -0.008 0.000 1.978 161 Q HA -0.238 4.104 4.340 0.003 0.000 0.211 161 Q C 2.388 178.294 176.000 -0.157 0.000 1.013 161 Q CA 2.451 58.219 55.803 -0.059 0.000 0.869 161 Q CB -0.914 27.780 28.738 -0.073 0.000 0.953 161 Q HN 0.457 nan 8.270 nan 0.000 0.415 162 S N 0.678 116.271 115.700 -0.177 0.000 2.427 162 S HA -0.227 4.245 4.470 0.003 0.000 0.231 162 S C 2.101 176.523 174.600 -0.296 0.000 1.045 162 S CA 1.920 60.008 58.200 -0.187 0.000 1.154 162 S CB -0.913 62.194 63.200 -0.155 0.000 1.093 162 S HN 0.408 nan 8.310 nan 0.000 0.422 163 S N 1.463 116.878 115.700 -0.475 0.000 2.389 163 S HA -0.217 4.255 4.470 0.003 0.000 0.231 163 S C 1.860 176.052 174.600 -0.679 0.000 1.052 163 S CA 1.852 59.654 58.200 -0.663 0.000 1.053 163 S CB -0.514 62.038 63.200 -1.080 0.000 0.886 163 S HN 0.361 nan 8.310 nan 0.000 0.456 164 M N 2.340 121.569 119.600 -0.618 0.000 2.059 164 M HA -0.112 4.370 4.480 0.003 0.000 0.259 164 M C 2.414 178.598 176.300 -0.194 0.000 1.072 164 M CA 2.343 57.502 55.300 -0.235 0.000 1.117 164 M CB -1.696 30.934 32.600 0.051 0.000 1.320 164 M HN 0.507 nan 8.290 nan 0.000 0.408 165 T N -1.353 113.111 114.554 -0.150 0.000 2.635 165 T HA -0.240 4.112 4.350 0.003 0.000 0.267 165 T C 1.866 176.498 174.700 -0.113 0.000 1.040 165 T CA 1.908 63.951 62.100 -0.095 0.000 1.156 165 T CB -0.678 68.151 68.868 -0.065 0.000 0.863 165 T HN 0.456 nan 8.240 nan 0.000 0.430 166 K N 1.072 121.381 120.400 -0.152 0.000 1.972 166 K HA -0.103 4.219 4.320 0.003 0.000 0.227 166 K C 2.267 178.778 176.600 -0.149 0.000 1.046 166 K CA 2.165 58.382 56.287 -0.116 0.000 1.013 166 K CB -0.816 31.602 32.500 -0.137 0.000 0.741 166 K HN 0.351 nan 8.250 nan 0.000 0.446 167 I N 1.228 121.532 120.570 -0.443 0.000 2.247 167 I HA -0.413 3.759 4.170 0.003 0.000 0.249 167 I C 2.310 178.335 176.117 -0.152 0.000 1.027 167 I CA 1.582 62.504 61.300 -0.631 0.000 1.316 167 I CB -0.523 36.917 38.000 -0.933 0.000 1.007 167 I HN 0.251 nan 8.210 nan 0.000 0.430 168 L N -0.495 120.640 121.223 -0.147 0.000 2.084 168 L HA -0.138 4.204 4.340 0.003 0.000 0.202 168 L C 2.523 179.377 176.870 -0.027 0.000 1.074 168 L CA 1.036 55.819 54.840 -0.095 0.000 0.757 168 L CB -0.750 41.272 42.059 -0.062 0.000 0.918 168 L HN 0.240 nan 8.230 nan 0.000 0.444 169 E N 0.307 120.506 120.200 -0.001 0.000 2.348 169 E HA -0.320 4.032 4.350 0.003 0.000 0.234 169 E C -0.625 175.999 176.600 0.041 0.000 1.110 169 E CA 2.599 59.014 56.400 0.026 0.000 0.987 169 E CB -0.900 28.820 29.700 0.035 0.000 0.834 169 E HN 0.313 nan 8.360 nan 0.000 0.468 170 P HA -0.170 nan 4.420 nan 0.000 0.208 170 P C 1.219 178.536 177.300 0.028 0.000 1.189 170 P CA 1.376 64.529 63.100 0.089 0.000 0.931 170 P CB -0.354 31.482 31.700 0.227 0.000 0.783 171 F N -0.147 119.692 119.950 -0.184 0.000 2.287 171 F HA -0.232 4.298 4.527 0.003 0.000 0.301 171 F C 2.137 177.884 175.800 -0.089 0.000 1.069 171 F CA 1.288 59.189 58.000 -0.164 0.000 1.372 171 F CB -0.150 38.685 39.000 -0.276 0.000 1.056 171 F HN -0.239 nan 8.300 nan 0.000 0.523 172 R N 1.243 121.781 120.500 0.064 0.000 2.155 172 R HA -0.151 4.191 4.340 0.003 0.000 0.215 172 R C 1.982 178.260 176.300 -0.036 0.000 1.123 172 R CA 1.877 57.998 56.100 0.034 0.000 0.882 172 R CB -1.262 29.059 30.300 0.034 0.000 0.789 172 R HN 0.314 nan 8.270 nan 0.000 0.452 173 K N 2.069 122.453 120.400 -0.026 0.000 2.665 173 K HA -0.099 4.223 4.320 0.003 0.000 0.196 173 K C 1.152 177.713 176.600 -0.065 0.000 1.021 173 K CA 1.004 57.269 56.287 -0.037 0.000 1.066 173 K CB -0.098 32.393 32.500 -0.015 0.000 0.849 173 K HN 0.419 nan 8.250 nan 0.000 0.500 174 Q N -0.300 119.428 119.800 -0.121 0.000 2.164 174 Q HA 0.181 4.523 4.340 0.003 0.000 0.226 174 Q C -0.187 175.665 176.000 -0.246 0.000 0.813 174 Q CA -0.167 55.543 55.803 -0.154 0.000 0.978 174 Q CB 0.452 29.100 28.738 -0.150 0.000 1.149 174 Q HN 0.234 nan 8.270 nan 0.000 0.489 175 N N -0.126 118.412 118.700 -0.269 0.000 2.286 175 N HA 0.188 4.930 4.740 0.003 0.000 0.245 175 N C -2.372 173.061 175.510 -0.129 0.000 1.363 175 N CA -0.822 52.060 53.050 -0.281 0.000 0.822 175 N CB 1.179 39.319 38.487 -0.578 0.000 1.345 175 N HN 0.048 nan 8.380 nan 0.000 0.494 176 P HA -0.236 nan 4.420 nan 0.000 0.220 176 P C 0.407 177.695 177.300 -0.021 0.000 1.146 176 P CA 1.292 64.369 63.100 -0.037 0.000 0.816 176 P CB 0.130 31.810 31.700 -0.034 0.000 0.764 177 D N -0.647 119.737 120.400 -0.027 0.000 2.400 177 D HA 0.086 4.728 4.640 0.003 0.000 0.243 177 D C 0.179 176.491 176.300 0.019 0.000 1.184 177 D CA 0.214 54.209 54.000 -0.008 0.000 0.853 177 D CB -0.181 40.611 40.800 -0.013 0.000 0.944 177 D HN 0.181 nan 8.370 nan 0.000 0.501 178 I N -0.177 120.412 120.570 0.032 0.000 2.913 178 I HA 0.212 4.384 4.170 0.003 0.000 0.302 178 I C -0.736 175.429 176.117 0.081 0.000 1.246 178 I CA -1.056 60.294 61.300 0.082 0.000 1.010 178 I CB 2.761 40.846 38.000 0.142 0.000 1.259 178 I HN -0.383 nan 8.210 nan 0.000 0.434 179 V N 5.296 125.266 119.914 0.094 0.000 2.555 179 V HA 0.519 4.641 4.120 0.003 0.000 0.302 179 V C -0.674 175.501 176.094 0.136 0.000 1.038 179 V CA -0.550 61.801 62.300 0.084 0.000 0.887 179 V CB 1.949 33.794 31.823 0.038 0.000 0.991 179 V HN 0.355 nan 8.190 nan 0.000 0.434 180 I N 4.701 125.359 120.570 0.146 0.000 2.410 180 I HA 0.436 4.608 4.170 0.003 0.000 0.286 180 I C -0.800 175.479 176.117 0.270 0.000 1.009 180 I CA -0.343 61.066 61.300 0.180 0.000 1.111 180 I CB 1.354 39.431 38.000 0.127 0.000 1.262 180 I HN 0.660 nan 8.210 nan 0.000 0.443 181 Y N 5.659 126.065 120.300 0.176 0.000 2.446 181 Y HA 0.592 5.144 4.550 0.003 0.000 0.345 181 Y C -0.567 175.538 175.900 0.342 0.000 0.984 181 Y CA -0.695 57.539 58.100 0.223 0.000 1.058 181 Y CB 1.546 40.130 38.460 0.207 0.000 1.220 181 Y HN 0.547 nan 8.280 nan 0.000 0.455 182 Q N 5.555 125.194 119.800 -0.269 0.000 2.331 182 Q HA 0.256 4.598 4.340 0.003 0.000 0.267 182 Q C -2.343 173.424 176.000 -0.388 0.000 1.006 182 Q CA -0.891 54.791 55.803 -0.202 0.000 0.818 182 Q CB 1.675 30.385 28.738 -0.045 0.000 1.276 182 Q HN 0.838 nan 8.270 nan 0.000 0.450 183 Y N 6.010 126.220 120.300 -0.149 0.000 2.488 183 Y HA 0.328 4.879 4.550 0.003 0.000 0.330 183 Y C 0.016 176.013 175.900 0.161 0.000 1.013 183 Y CA -0.146 57.940 58.100 -0.024 0.000 1.304 183 Y CB 0.234 38.728 38.460 0.056 0.000 1.098 183 Y HN 0.702 nan 8.280 nan 0.000 0.498 184 V N 2.283 122.089 119.914 -0.179 0.000 0.688 184 V HA -0.481 3.641 4.120 0.003 0.000 0.092 184 V C 0.451 176.628 176.094 0.138 0.000 0.816 184 V CA 1.819 64.089 62.300 -0.050 0.000 3.105 184 V CB -0.764 31.075 31.823 0.027 0.000 0.212 184 V HN 0.757 nan 8.190 nan 0.000 0.133 185 D N 1.540 122.044 120.400 0.173 0.000 2.325 185 D HA 0.241 4.883 4.640 0.003 0.000 0.225 185 D C -0.146 176.150 176.300 -0.007 0.000 1.096 185 D CA 0.397 54.453 54.000 0.093 0.000 0.844 185 D CB -0.072 40.767 40.800 0.066 0.000 0.925 185 D HN 0.578 nan 8.370 nan 0.000 0.513 186 D N 0.615 121.050 120.400 0.057 0.000 2.498 186 D HA 0.309 4.951 4.640 0.003 0.000 0.247 186 D C -0.683 175.505 176.300 -0.188 0.000 1.070 186 D CA -0.600 53.343 54.000 -0.095 0.000 0.842 186 D CB 2.713 43.481 40.800 -0.053 0.000 1.361 186 D HN -0.109 nan 8.370 nan 0.000 0.484 187 L N 2.625 123.654 121.223 -0.323 0.000 2.333 187 L HA 0.345 4.687 4.340 0.003 0.000 0.280 187 L C -1.452 175.244 176.870 -0.291 0.000 1.004 187 L CA -0.594 54.128 54.840 -0.197 0.000 0.820 187 L CB 0.874 42.853 42.059 -0.133 0.000 1.247 187 L HN 0.229 nan 8.230 nan 0.000 0.416 188 Y N 4.133 124.476 120.300 0.072 0.000 2.331 188 Y HA 0.598 5.149 4.550 0.003 0.000 0.338 188 Y C -0.165 175.814 175.900 0.131 0.000 0.976 188 Y CA -0.952 57.226 58.100 0.130 0.000 1.137 188 Y CB 1.506 40.098 38.460 0.220 0.000 1.172 188 Y HN 0.194 nan 8.280 nan 0.000 0.478 189 V N 3.208 123.246 119.914 0.207 0.000 2.376 189 V HA 0.766 4.888 4.120 0.003 0.000 0.287 189 V C 0.217 176.452 176.094 0.236 0.000 1.015 189 V CA -0.792 61.614 62.300 0.176 0.000 0.834 189 V CB 1.414 33.281 31.823 0.073 0.000 1.001 189 V HN 0.931 nan 8.190 nan 0.000 0.428 190 G N 2.846 111.769 108.800 0.205 0.000 2.513 190 G HA2 0.748 4.710 3.960 0.003 0.000 0.317 190 G HA3 0.748 4.710 3.960 0.003 0.000 0.317 190 G C -0.531 174.460 174.900 0.150 0.000 1.277 190 G CA -0.278 44.923 45.100 0.168 0.000 0.955 190 G HN 0.924 nan 8.290 nan 0.000 0.484 191 S N 0.060 115.844 115.700 0.139 0.000 2.607 191 S HA 0.471 4.943 4.470 0.003 0.000 0.273 191 S C -0.392 174.224 174.600 0.026 0.000 1.148 191 S CA -0.787 57.487 58.200 0.124 0.000 0.833 191 S CB 2.350 65.708 63.200 0.263 0.000 1.130 191 S HN 0.407 nan 8.310 nan 0.000 0.470 192 D N 0.264 120.677 120.400 0.023 0.000 2.354 192 D HA 0.138 4.780 4.640 0.003 0.000 0.209 192 D C -0.006 176.299 176.300 0.009 0.000 1.015 192 D CA 0.210 54.205 54.000 -0.009 0.000 0.867 192 D CB 0.014 40.807 40.800 -0.012 0.000 0.933 192 D HN 0.302 nan 8.370 nan 0.000 0.520 193 L N 2.799 124.054 121.223 0.052 0.000 2.601 193 L HA -0.065 4.277 4.340 0.003 0.000 0.277 193 L C 0.893 177.803 176.870 0.067 0.000 1.219 193 L CA 0.225 55.107 54.840 0.070 0.000 0.915 193 L CB -0.224 41.904 42.059 0.114 0.000 1.160 193 L HN 0.059 nan 8.230 nan 0.000 0.494 194 E N 2.698 122.924 120.200 0.045 0.000 2.459 194 E HA -0.111 4.241 4.350 0.003 0.000 0.264 194 E C 1.201 177.847 176.600 0.077 0.000 1.055 194 E CA -0.135 56.287 56.400 0.037 0.000 0.957 194 E CB 0.257 29.972 29.700 0.025 0.000 0.952 194 E HN 0.448 nan 8.360 nan 0.000 0.448 195 I N 3.012 123.624 120.570 0.071 0.000 2.191 195 I HA -0.315 3.857 4.170 0.003 0.000 0.248 195 I C 1.848 178.039 176.117 0.124 0.000 1.061 195 I CA 2.729 64.097 61.300 0.114 0.000 1.329 195 I CB -0.934 37.115 38.000 0.082 0.000 1.024 195 I HN 0.824 nan 8.210 nan 0.000 0.423 196 G N -1.227 107.623 108.800 0.083 0.000 2.480 196 G HA2 -0.325 3.637 3.960 0.003 0.000 0.216 196 G HA3 -0.325 3.637 3.960 0.003 0.000 0.216 196 G C 1.470 176.416 174.900 0.076 0.000 1.200 196 G CA 1.043 46.184 45.100 0.068 0.000 0.782 196 G HN 0.464 nan 8.290 nan 0.000 0.554 197 Q N -0.789 119.061 119.800 0.083 0.000 2.123 197 Q HA 0.030 4.372 4.340 0.003 0.000 0.199 197 Q C 2.140 178.203 176.000 0.104 0.000 0.966 197 Q CA 1.435 57.286 55.803 0.081 0.000 0.845 197 Q CB -0.440 28.340 28.738 0.071 0.000 0.907 197 Q HN 0.784 nan 8.270 nan 0.000 0.439 198 H N 0.553 119.656 119.070 0.055 0.000 2.270 198 H HA 0.005 4.563 4.556 0.003 0.000 0.299 198 H C 1.774 177.140 175.328 0.063 0.000 1.077 198 H CA 1.828 57.915 56.048 0.065 0.000 1.294 198 H CB 0.201 29.999 29.762 0.060 0.000 1.371 198 H HN 0.044 nan 8.280 nan 0.000 0.491 199 R N -0.835 119.697 120.500 0.053 0.000 2.105 199 R HA -0.105 4.237 4.340 0.003 0.000 0.239 199 R C 2.232 178.513 176.300 -0.032 0.000 1.135 199 R CA 1.895 57.991 56.100 -0.006 0.000 0.967 199 R CB -0.250 30.088 30.300 0.064 0.000 0.861 199 R HN 0.397 nan 8.270 nan 0.000 0.442 200 T N 0.468 115.025 114.554 0.005 0.000 2.896 200 T HA -0.052 4.300 4.350 0.003 0.000 0.263 200 T C 1.623 176.342 174.700 0.031 0.000 1.050 200 T CA 0.898 63.010 62.100 0.019 0.000 1.140 200 T CB -0.013 68.877 68.868 0.036 0.000 0.877 200 T HN 0.011 nan 8.240 nan 0.000 0.457 201 K N 0.926 121.352 120.400 0.043 0.000 2.209 201 K HA 0.079 4.401 4.320 0.003 0.000 0.204 201 K C 1.915 178.579 176.600 0.105 0.000 1.048 201 K CA 0.658 57.032 56.287 0.145 0.000 0.940 201 K CB -0.409 32.190 32.500 0.165 0.000 0.729 201 K HN 0.235 nan 8.250 nan 0.000 0.451 202 I N 0.280 120.799 120.570 -0.085 0.000 2.162 202 I HA -0.167 4.005 4.170 0.003 0.000 0.238 202 I C 2.067 178.104 176.117 -0.134 0.000 1.076 202 I CA 1.178 62.367 61.300 -0.185 0.000 1.353 202 I CB -0.945 36.913 38.000 -0.237 0.000 1.063 202 I HN 0.219 nan 8.210 nan 0.000 0.408 203 E N 1.344 121.501 120.200 -0.072 0.000 2.171 203 E HA -0.281 4.071 4.350 0.003 0.000 0.197 203 E C 2.074 178.665 176.600 -0.014 0.000 0.997 203 E CA 1.572 57.948 56.400 -0.040 0.000 0.810 203 E CB -0.233 29.459 29.700 -0.014 0.000 0.738 203 E HN 0.448 nan 8.360 nan 0.000 0.467 204 E N -0.348 119.866 120.200 0.024 0.000 2.150 204 E HA -0.170 4.182 4.350 0.003 0.000 0.193 204 E C 2.111 178.750 176.600 0.065 0.000 0.985 204 E CA 1.015 57.478 56.400 0.105 0.000 0.814 204 E CB -0.158 29.676 29.700 0.225 0.000 0.752 204 E HN 0.444 nan 8.360 nan 0.000 0.466 205 L N 0.274 121.391 121.223 -0.176 0.000 2.179 205 L HA -0.032 4.310 4.340 0.003 0.000 0.208 205 L C 2.607 179.372 176.870 -0.174 0.000 1.096 205 L CA 0.590 55.150 54.840 -0.467 0.000 0.779 205 L CB -0.101 41.327 42.059 -1.053 0.000 0.922 205 L HN 0.047 nan 8.230 nan 0.000 0.443 206 R N -0.311 120.115 120.500 -0.122 0.000 2.094 206 R HA -0.234 4.108 4.340 0.003 0.000 0.239 206 R C 2.255 178.553 176.300 -0.002 0.000 1.137 206 R CA 2.396 58.457 56.100 -0.065 0.000 0.943 206 R CB -0.368 29.898 30.300 -0.057 0.000 0.850 206 R HN 0.540 nan 8.270 nan 0.000 0.433 207 Q N -1.338 118.474 119.800 0.020 0.000 2.124 207 Q HA -0.226 4.116 4.340 0.003 0.000 0.202 207 Q C 1.981 178.029 176.000 0.080 0.000 0.977 207 Q CA 1.826 57.654 55.803 0.042 0.000 0.850 207 Q CB -0.273 28.490 28.738 0.042 0.000 0.901 207 Q HN 0.534 nan 8.270 nan 0.000 0.429 208 H N 0.491 119.585 119.070 0.040 0.000 2.319 208 H HA -0.120 4.438 4.556 0.003 0.000 0.299 208 H C 1.772 177.209 175.328 0.182 0.000 1.092 208 H CA 1.619 57.735 56.048 0.112 0.000 1.302 208 H CB 0.028 29.853 29.762 0.106 0.000 1.373 208 H HN 0.130 nan 8.280 nan 0.000 0.497 209 L N -0.490 120.892 121.223 0.266 0.000 2.109 209 L HA -0.094 4.248 4.340 0.003 0.000 0.207 209 L C 2.523 179.494 176.870 0.168 0.000 1.086 209 L CA 0.670 55.639 54.840 0.216 0.000 0.760 209 L CB -0.302 41.795 42.059 0.063 0.000 0.910 209 L HN 0.306 nan 8.230 nan 0.000 0.437 210 L N 0.268 121.545 121.223 0.090 0.000 2.042 210 L HA -0.236 4.106 4.340 0.003 0.000 0.210 210 L C 2.727 179.631 176.870 0.057 0.000 1.076 210 L CA 1.515 56.388 54.840 0.055 0.000 0.749 210 L CB -0.248 41.826 42.059 0.024 0.000 0.893 210 L HN 0.118 nan 8.230 nan 0.000 0.432 211 R N -1.480 119.041 120.500 0.035 0.000 2.241 211 R HA -0.138 4.204 4.340 0.003 0.000 0.224 211 R C 0.205 176.459 176.300 -0.077 0.000 1.101 211 R CA 0.657 56.724 56.100 -0.054 0.000 0.995 211 R CB -0.154 30.059 30.300 -0.145 0.000 0.870 211 R HN 0.360 nan 8.270 nan 0.000 0.463 234 L N 2.186 123.163 121.223 -0.409 0.000 2.393 234 L HA 0.504 4.846 4.340 0.003 0.000 0.260 234 L C -0.980 175.369 176.870 -0.868 0.000 1.002 234 L CA -0.448 54.141 54.840 -0.418 0.000 0.818 234 L CB 1.622 43.667 42.059 -0.022 0.000 1.369 234 L HN 0.458 nan 8.230 nan 0.000 0.412 235 H N 1.975 121.011 119.070 -0.058 0.000 2.651 235 H HA 0.243 4.801 4.556 0.003 0.000 0.252 235 H C -2.218 172.721 175.328 -0.649 0.000 1.365 235 H CA -1.542 54.359 56.048 -0.245 0.000 1.539 235 H CB 1.154 30.837 29.762 -0.130 0.000 1.621 235 H HN 0.297 nan 8.280 nan 0.000 0.526 236 P HA -0.246 nan 4.420 nan 0.000 0.218 236 P C 1.602 178.303 177.300 -1.000 0.000 1.165 236 P CA 1.600 63.905 63.100 -1.326 0.000 0.922 236 P CB 0.504 31.800 31.700 -0.674 0.000 0.794 237 D N -0.662 119.442 120.400 -0.492 0.000 2.182 237 D HA -0.159 4.483 4.640 0.003 0.000 0.201 237 D C 1.339 177.516 176.300 -0.206 0.000 0.986 237 D CA 1.016 54.849 54.000 -0.278 0.000 0.847 237 D CB -0.444 40.259 40.800 -0.162 0.000 0.942 237 D HN 0.121 nan 8.370 nan 0.000 0.467 238 K N -0.310 119.945 120.400 -0.241 0.000 2.585 238 K HA -0.103 4.219 4.320 0.003 0.000 0.194 238 K C -0.142 176.550 176.600 0.152 0.000 1.037 238 K CA 0.214 56.476 56.287 -0.041 0.000 0.964 238 K CB -0.094 32.420 32.500 0.023 0.000 0.787 238 K HN 0.296 nan 8.250 nan 0.000 0.488 239 W N 2.590 123.918 121.300 0.047 0.000 2.289 239 W HA 0.163 4.826 4.660 0.004 0.000 0.342 239 W C 0.307 176.848 176.519 0.038 0.000 0.958 239 W CA -1.101 56.273 57.345 0.048 0.000 1.492 239 W CB -0.558 28.928 29.460 0.043 0.000 1.336 239 W HN -0.109 nan 8.180 nan 0.000 0.371 240 T N -2.230 112.464 114.554 0.234 0.000 2.942 240 T HA 0.556 4.908 4.350 0.003 0.000 0.289 240 T C -0.278 174.499 174.700 0.128 0.000 1.044 240 T CA -0.863 61.332 62.100 0.159 0.000 1.023 240 T CB 2.131 71.066 68.868 0.112 0.000 1.123 240 T HN -0.103 nan 8.240 nan 0.000 0.512 241 V N 3.519 123.505 119.914 0.120 0.000 2.409 241 V HA 0.088 4.210 4.120 0.003 0.000 0.270 241 V C 1.204 177.352 176.094 0.091 0.000 1.019 241 V CA -0.273 62.088 62.300 0.102 0.000 1.066 241 V CB -0.957 30.936 31.823 0.117 0.000 1.021 241 V HN 0.977 nan 8.190 nan 0.000 0.476 242 Q N 6.440 126.280 119.800 0.066 0.000 2.386 242 Q HA 0.266 4.608 4.340 0.003 0.000 0.282 242 Q C -2.447 173.608 176.000 0.092 0.000 1.050 242 Q CA -1.286 54.558 55.803 0.069 0.000 0.918 242 Q CB -0.197 28.568 28.738 0.045 0.000 1.266 242 Q HN 0.464 nan 8.270 nan 0.000 0.423 243 P HA 0.196 nan 4.420 nan 0.000 0.278 243 P C -0.812 176.529 177.300 0.068 0.000 1.238 243 P CA -0.440 62.699 63.100 0.065 0.000 0.794 243 P CB 0.551 32.275 31.700 0.040 0.000 0.955 244 I N 2.619 123.217 120.570 0.048 0.000 2.371 244 I HA 0.197 4.369 4.170 0.003 0.000 0.290 244 I C 0.347 176.471 176.117 0.011 0.000 1.028 244 I CA -0.324 61.005 61.300 0.047 0.000 1.345 244 I CB 1.009 39.024 38.000 0.026 0.000 1.407 244 I HN 0.106 nan 8.210 nan 0.000 0.501 245 V N 8.219 128.152 119.914 0.032 0.000 2.581 245 V HA 0.532 4.654 4.120 0.003 0.000 0.303 245 V C -0.364 175.749 176.094 0.031 0.000 1.041 245 V CA -0.632 61.682 62.300 0.023 0.000 0.907 245 V CB 2.195 34.039 31.823 0.035 0.000 0.994 245 V HN 0.528 nan 8.190 nan 0.000 0.442 246 L N 7.838 129.078 121.223 0.028 0.000 2.325 246 L HA 0.599 4.941 4.340 0.003 0.000 0.278 246 L C -2.082 174.846 176.870 0.097 0.000 1.023 246 L CA -1.776 53.098 54.840 0.057 0.000 0.811 246 L CB 2.096 44.175 42.059 0.033 0.000 1.249 246 L HN 0.555 nan 8.230 nan 0.000 0.431 247 P HA 0.184 nan 4.420 nan 0.000 0.275 247 P C -1.279 176.159 177.300 0.230 0.000 1.228 247 P CA -0.379 62.798 63.100 0.128 0.000 0.786 247 P CB 1.105 32.856 31.700 0.085 0.000 0.927 248 E N 1.808 122.077 120.200 0.113 0.000 2.199 248 E HA 0.382 4.734 4.350 0.003 0.000 0.265 248 E C -0.349 176.222 176.600 -0.049 0.000 0.882 248 E CA -0.809 55.700 56.400 0.181 0.000 0.759 248 E CB 1.542 31.320 29.700 0.130 0.000 1.148 248 E HN 0.247 nan 8.360 nan 0.000 0.412 249 K N 1.943 122.247 120.400 -0.161 0.000 2.350 249 K HA 0.230 4.552 4.320 0.003 0.000 0.241 249 K C 0.076 176.584 176.600 -0.153 0.000 0.994 249 K CA -0.635 55.356 56.287 -0.493 0.000 0.839 249 K CB 1.342 32.986 32.500 -1.426 0.000 1.244 249 K HN 0.505 nan 8.250 nan 0.000 0.443 250 D N -0.467 119.842 120.400 -0.151 0.000 2.149 250 D HA -0.082 4.560 4.640 0.003 0.000 0.206 250 D C 0.394 176.710 176.300 0.027 0.000 0.967 250 D CA 0.667 54.657 54.000 -0.016 0.000 0.848 250 D CB 0.042 40.822 40.800 -0.033 0.000 0.998 250 D HN 0.381 nan 8.370 nan 0.000 0.474 251 S N -1.192 114.457 115.700 -0.086 0.000 2.526 251 S HA 0.550 5.022 4.470 0.003 0.000 0.293 251 S C -1.482 173.038 174.600 -0.133 0.000 1.092 251 S CA -1.008 57.197 58.200 0.008 0.000 0.980 251 S CB 1.367 64.567 63.200 0.000 0.000 1.048 251 S HN 0.176 nan 8.310 nan 0.000 0.483 252 W N 1.754 123.052 121.300 -0.003 0.000 2.573 252 W HA 0.596 5.258 4.660 0.004 0.000 0.326 252 W C 0.633 177.151 176.519 -0.001 0.000 1.049 252 W CA -0.419 56.925 57.345 -0.002 0.000 1.220 252 W CB 1.860 31.318 29.460 -0.003 0.000 1.373 252 W HN 0.902 nan 8.180 nan 0.000 0.507 253 T N -2.021 112.633 114.554 0.168 0.000 2.923 253 T HA 0.347 4.699 4.350 0.003 0.000 0.281 253 T C 0.814 175.592 174.700 0.131 0.000 0.995 253 T CA -0.748 61.418 62.100 0.110 0.000 0.985 253 T CB 1.125 70.022 68.868 0.048 0.000 1.114 253 T HN 0.192 nan 8.240 nan 0.000 0.548 254 V N 1.375 121.341 119.914 0.086 0.000 2.332 254 V HA -0.200 3.922 4.120 0.003 0.000 0.248 254 V C 2.771 178.915 176.094 0.083 0.000 1.055 254 V CA 2.275 64.621 62.300 0.076 0.000 1.038 254 V CB -1.364 30.488 31.823 0.049 0.000 0.651 254 V HN 0.982 nan 8.190 nan 0.000 0.450 255 N N 0.095 118.837 118.700 0.070 0.000 2.013 255 N HA -0.240 4.502 4.740 0.003 0.000 0.195 255 N C 1.610 177.181 175.510 0.102 0.000 1.051 255 N CA 1.815 54.904 53.050 0.065 0.000 0.851 255 N CB -0.116 38.394 38.487 0.039 0.000 1.044 255 N HN 0.446 nan 8.380 nan 0.000 0.422 256 D N 1.079 121.550 120.400 0.118 0.000 2.204 256 D HA -0.211 4.431 4.640 0.003 0.000 0.189 256 D C 2.049 178.548 176.300 0.331 0.000 1.006 256 D CA 1.059 55.175 54.000 0.193 0.000 0.855 256 D CB -0.539 40.362 40.800 0.169 0.000 0.946 256 D HN 0.347 nan 8.370 nan 0.000 0.448 257 I N 0.980 121.743 120.570 0.321 0.000 2.127 257 I HA -0.254 3.918 4.170 0.003 0.000 0.241 257 I C 2.460 178.651 176.117 0.124 0.000 1.075 257 I CA 1.253 62.671 61.300 0.197 0.000 1.334 257 I CB -1.308 36.745 38.000 0.088 0.000 1.040 257 I HN 0.183 nan 8.210 nan 0.000 0.405 258 Q N 0.693 120.556 119.800 0.106 0.000 2.062 258 Q HA -0.263 4.079 4.340 0.003 0.000 0.209 258 Q C 2.295 178.359 176.000 0.107 0.000 0.996 258 Q CA 1.921 57.775 55.803 0.084 0.000 0.859 258 Q CB -0.234 28.547 28.738 0.072 0.000 0.920 258 Q HN 0.499 nan 8.270 nan 0.000 0.415 259 K N 0.240 120.719 120.400 0.130 0.000 2.103 259 K HA -0.185 4.137 4.320 0.003 0.000 0.207 259 K C 2.066 178.771 176.600 0.174 0.000 1.048 259 K CA 1.078 57.460 56.287 0.158 0.000 0.930 259 K CB -0.207 32.378 32.500 0.141 0.000 0.716 259 K HN 0.095 nan 8.250 nan 0.000 0.444 260 L N 0.569 121.894 121.223 0.170 0.000 2.093 260 L HA -0.113 4.229 4.340 0.003 0.000 0.208 260 L C 1.880 178.769 176.870 0.032 0.000 1.085 260 L CA 1.324 56.239 54.840 0.126 0.000 0.755 260 L CB -0.098 42.059 42.059 0.162 0.000 0.904 260 L HN -0.115 nan 8.230 nan 0.000 0.435 261 V N 0.042 119.974 119.914 0.031 0.000 2.515 261 V HA -0.146 3.975 4.120 0.003 0.000 0.250 261 V C 2.553 178.651 176.094 0.007 0.000 1.058 261 V CA 1.610 63.908 62.300 -0.004 0.000 1.064 261 V CB -1.344 30.480 31.823 0.002 0.000 0.675 261 V HN 0.630 nan 8.190 nan 0.000 0.461 262 G N 0.342 109.182 108.800 0.067 0.000 2.404 262 G HA2 -0.321 3.641 3.960 0.003 0.000 0.215 262 G HA3 -0.321 3.641 3.960 0.003 0.000 0.215 262 G C 1.549 176.425 174.900 -0.040 0.000 1.174 262 G CA 1.161 46.335 45.100 0.124 0.000 0.780 262 G HN 0.540 nan 8.290 nan 0.000 0.537 263 K N 0.359 120.611 120.400 -0.247 0.000 2.009 263 K HA 0.008 4.330 4.320 0.003 0.000 0.210 263 K C 2.428 178.799 176.600 -0.382 0.000 1.049 263 K CA 1.185 56.929 56.287 -0.906 0.000 0.929 263 K CB -0.563 31.636 32.500 -0.502 0.000 0.714 263 K HN 0.315 nan 8.250 nan 0.000 0.440 264 L N 1.013 122.119 121.223 -0.196 0.000 1.971 264 L HA -0.277 4.065 4.340 0.003 0.000 0.215 264 L C 2.555 179.330 176.870 -0.158 0.000 1.072 264 L CA 1.897 56.642 54.840 -0.158 0.000 0.758 264 L CB -0.966 41.020 42.059 -0.121 0.000 0.889 264 L HN 0.482 nan 8.230 nan 0.000 0.433 265 N N -0.184 118.454 118.700 -0.103 0.000 2.027 265 N HA -0.327 4.415 4.740 0.003 0.000 0.200 265 N C 1.678 177.131 175.510 -0.095 0.000 1.042 265 N CA 2.423 55.429 53.050 -0.074 0.000 0.871 265 N CB -0.680 37.805 38.487 -0.004 0.000 1.063 265 N HN 0.420 nan 8.380 nan 0.000 0.438 266 W N 1.137 122.267 121.300 -0.285 0.000 2.304 266 W HA -0.208 4.454 4.660 0.004 0.000 0.315 266 W C 2.257 178.546 176.519 -0.384 0.000 1.233 266 W CA 2.787 59.944 57.345 -0.313 0.000 1.261 266 W CB -0.964 28.240 29.460 -0.426 0.000 1.150 266 W HN 0.223 nan 8.180 nan 0.000 0.494 267 A N 0.541 122.938 122.820 -0.705 0.000 2.024 267 A HA -0.243 4.079 4.320 0.003 0.000 0.220 267 A C 2.116 179.351 177.584 -0.581 0.000 1.164 267 A CA 2.603 54.063 52.037 -0.961 0.000 0.643 267 A CB -1.563 17.137 19.000 -0.500 0.000 0.806 267 A HN 0.550 nan 8.150 nan 0.000 0.451 268 S N -0.495 114.959 115.700 -0.409 0.000 2.469 268 S HA -0.230 4.242 4.470 0.003 0.000 0.238 268 S C 1.735 176.121 174.600 -0.356 0.000 0.998 268 S CA 1.291 59.320 58.200 -0.285 0.000 0.957 268 S CB -0.484 62.592 63.200 -0.207 0.000 0.764 268 S HN 0.722 nan 8.310 nan 0.000 0.514 269 Q N 0.445 119.915 119.800 -0.551 0.000 2.167 269 Q HA 0.109 4.451 4.340 0.003 0.000 0.202 269 Q C 2.004 177.664 176.000 -0.568 0.000 0.970 269 Q CA 1.504 56.931 55.803 -0.625 0.000 0.855 269 Q CB -0.296 27.803 28.738 -1.065 0.000 0.911 269 Q HN 0.646 nan 8.270 nan 0.000 0.438 270 I N -1.383 118.824 120.570 -0.605 0.000 2.494 270 I HA -0.109 4.063 4.170 0.003 0.000 0.250 270 I C 0.030 175.767 176.117 -0.634 0.000 1.112 270 I CA 0.507 61.464 61.300 -0.572 0.000 1.438 270 I CB 0.424 38.067 38.000 -0.595 0.000 1.111 270 I HN 0.048 nan 8.210 nan 0.000 0.431 271 Y N 0.780 120.880 120.300 -0.334 0.000 2.575 271 Y HA 0.301 4.853 4.550 0.003 0.000 0.326 271 Y C -1.933 173.825 175.900 -0.238 0.000 0.979 271 Y CA -2.207 55.736 58.100 -0.261 0.000 1.286 271 Y CB 0.440 38.750 38.460 -0.250 0.000 1.093 271 Y HN -0.076 nan 8.280 nan 0.000 0.501 272 P HA -0.104 nan 4.420 nan 0.000 0.225 272 P C 1.541 178.795 177.300 -0.075 0.000 1.148 272 P CA 1.212 64.249 63.100 -0.106 0.000 0.779 272 P CB 0.416 32.052 31.700 -0.107 0.000 0.780 273 G N -0.672 108.099 108.800 -0.049 0.000 2.650 273 G HA2 -0.058 3.904 3.960 0.003 0.000 0.214 273 G HA3 -0.058 3.904 3.960 0.003 0.000 0.214 273 G C 0.596 175.453 174.900 -0.071 0.000 1.136 273 G CA -0.169 44.899 45.100 -0.053 0.000 0.789 273 G HN 0.247 nan 8.290 nan 0.000 0.536 274 I N 1.544 122.064 120.570 -0.083 0.000 2.581 274 I HA 0.083 4.255 4.170 0.003 0.000 0.285 274 I C 0.203 176.258 176.117 -0.104 0.000 1.129 274 I CA 0.355 61.588 61.300 -0.112 0.000 1.397 274 I CB 0.609 38.524 38.000 -0.141 0.000 1.399 274 I HN -0.034 nan 8.210 nan 0.000 0.537 275 K N 4.935 125.277 120.400 -0.097 0.000 2.123 275 K HA 0.445 4.767 4.320 0.003 0.000 0.259 275 K C 0.047 176.593 176.600 -0.090 0.000 0.960 275 K CA -0.526 55.709 56.287 -0.086 0.000 0.872 275 K CB 2.758 35.213 32.500 -0.075 0.000 1.079 275 K HN 0.324 nan 8.250 nan 0.000 0.440 276 V N 3.071 122.937 119.914 -0.080 0.000 3.329 276 V HA 0.026 4.148 4.120 0.003 0.000 0.317 276 V C 1.478 177.531 176.094 -0.068 0.000 1.495 276 V CA 0.114 62.366 62.300 -0.079 0.000 1.105 276 V CB 0.063 31.843 31.823 -0.073 0.000 0.985 276 V HN 0.766 nan 8.190 nan 0.000 0.475 277 R N 0.290 120.752 120.500 -0.063 0.000 2.088 277 R HA -0.163 4.179 4.340 0.003 0.000 0.232 277 R C 2.012 178.278 176.300 -0.057 0.000 1.136 277 R CA 2.294 58.362 56.100 -0.054 0.000 0.926 277 R CB -0.287 29.984 30.300 -0.049 0.000 0.837 277 R HN 0.395 nan 8.270 nan 0.000 0.429 278 Q N 0.528 120.288 119.800 -0.066 0.000 2.152 278 Q HA -0.166 4.176 4.340 0.003 0.000 0.206 278 Q C 2.252 178.203 176.000 -0.081 0.000 0.985 278 Q CA 1.719 57.480 55.803 -0.070 0.000 0.863 278 Q CB -0.269 28.422 28.738 -0.079 0.000 0.904 278 Q HN 0.492 nan 8.270 nan 0.000 0.422 279 L N -1.104 120.063 121.223 -0.093 0.000 2.109 279 L HA -0.127 4.215 4.340 0.003 0.000 0.207 279 L C 2.525 179.355 176.870 -0.068 0.000 1.086 279 L CA 0.517 55.295 54.840 -0.103 0.000 0.760 279 L CB -0.380 41.604 42.059 -0.125 0.000 0.910 279 L HN 0.182 nan 8.230 nan 0.000 0.437 280 C N -0.010 119.258 119.300 -0.053 0.000 2.419 280 C HA -0.125 4.337 4.460 0.003 0.000 0.283 280 C C 2.771 177.743 174.990 -0.029 0.000 1.373 280 C CA 0.756 59.753 59.018 -0.034 0.000 1.781 280 C CB -0.741 26.981 27.740 -0.030 0.000 1.886 280 C HN 0.400 nan 8.230 nan 0.000 0.520 281 K N 0.513 120.891 120.400 -0.037 0.000 1.991 281 K HA -0.002 4.320 4.320 0.003 0.000 0.207 281 K C 1.733 178.317 176.600 -0.027 0.000 1.045 281 K CA 1.055 57.323 56.287 -0.031 0.000 0.937 281 K CB -0.308 32.170 32.500 -0.036 0.000 0.720 281 K HN 0.421 nan 8.250 nan 0.000 0.438 282 L N 1.019 122.220 121.223 -0.036 0.000 2.450 282 L HA -0.203 4.139 4.340 0.003 0.000 0.225 282 L C 1.679 178.541 176.870 -0.013 0.000 1.145 282 L CA 0.543 55.365 54.840 -0.030 0.000 0.801 282 L CB -0.318 41.711 42.059 -0.049 0.000 0.924 282 L HN 0.149 nan 8.230 nan 0.000 0.447 283 L N -0.745 120.471 121.223 -0.012 0.000 2.556 283 L HA 0.092 4.434 4.340 0.003 0.000 0.226 283 L C 1.331 178.202 176.870 0.002 0.000 1.089 283 L CA 0.424 55.264 54.840 0.001 0.000 0.864 283 L CB -0.186 41.876 42.059 0.005 0.000 1.067 283 L HN 0.229 nan 8.230 nan 0.000 0.477 284 R N 0.274 120.772 120.500 -0.003 0.000 2.458 284 R HA 0.460 4.802 4.340 0.003 0.000 0.303 284 R C 0.074 176.374 176.300 0.001 0.000 1.013 284 R CA 0.687 56.786 56.100 -0.002 0.000 1.026 284 R CB -0.298 29.999 30.300 -0.006 0.000 0.948 284 R HN 0.098 nan 8.270 nan 0.000 0.417 285 G N 1.530 110.332 108.800 0.003 0.000 2.362 285 G HA2 -0.074 3.888 3.960 0.003 0.000 0.656 285 G HA3 -0.074 3.888 3.960 0.003 0.000 0.656 285 G C -0.460 174.444 174.900 0.006 0.000 1.376 285 G CA -0.442 44.660 45.100 0.004 0.000 0.971 285 G HN 0.779 nan 8.290 nan 0.000 0.636 286 T N -0.342 114.216 114.554 0.006 0.000 3.766 286 T HA 0.518 4.870 4.350 0.003 0.000 0.327 286 T C 0.565 175.271 174.700 0.009 0.000 1.595 286 T CA -0.262 61.842 62.100 0.008 0.000 1.204 286 T CB -0.180 68.692 68.868 0.007 0.000 1.245 286 T HN 0.680 nan 8.240 nan 0.000 0.875 287 K N 1.511 121.918 120.400 0.012 0.000 2.107 287 K HA 0.677 4.999 4.320 0.003 0.000 0.251 287 K C 0.280 176.889 176.600 0.015 0.000 1.012 287 K CA -0.870 55.425 56.287 0.013 0.000 0.920 287 K CB 0.749 33.259 32.500 0.016 0.000 1.033 287 K HN 0.448 nan 8.250 nan 0.000 0.478 288 A N 1.455 124.284 122.820 0.014 0.000 2.371 288 A HA 0.137 4.459 4.320 0.003 0.000 0.257 288 A C 1.096 178.691 177.584 0.018 0.000 1.089 288 A CA -0.567 51.479 52.037 0.014 0.000 0.794 288 A CB 0.167 19.174 19.000 0.012 0.000 1.029 288 A HN 0.649 nan 8.150 nan 0.000 0.488 289 L N 2.064 123.298 121.223 0.018 0.000 2.129 289 L HA -0.176 4.166 4.340 0.003 0.000 0.212 289 L C 2.793 179.677 176.870 0.024 0.000 1.087 289 L CA 2.861 57.715 54.840 0.023 0.000 0.757 289 L CB -0.894 41.176 42.059 0.018 0.000 0.896 289 L HN 0.937 nan 8.230 nan 0.000 0.434 290 T N -3.903 110.662 114.554 0.017 0.000 3.043 290 T HA -0.077 4.275 4.350 0.003 0.000 0.263 290 T C 0.932 175.644 174.700 0.020 0.000 1.094 290 T CA -0.259 61.849 62.100 0.014 0.000 1.127 290 T CB -0.398 68.475 68.868 0.007 0.000 0.905 290 T HN 0.325 nan 8.240 nan 0.000 0.490 291 E N 1.705 121.919 120.200 0.023 0.000 2.558 291 E HA 0.095 4.447 4.350 0.003 0.000 0.255 291 E C -0.634 175.989 176.600 0.039 0.000 0.968 291 E CA -0.245 56.170 56.400 0.026 0.000 0.939 291 E CB 0.465 30.180 29.700 0.024 0.000 0.921 291 E HN 0.131 nan 8.360 nan 0.000 0.477 292 V N 6.405 126.342 119.914 0.038 0.000 2.686 292 V HA 0.201 4.323 4.120 0.003 0.000 0.295 292 V C 0.470 176.603 176.094 0.065 0.000 1.055 292 V CA 0.139 62.473 62.300 0.056 0.000 1.050 292 V CB 0.885 32.736 31.823 0.046 0.000 0.984 292 V HN 0.528 nan 8.190 nan 0.000 0.482 293 I N 6.289 126.917 120.570 0.097 0.000 2.499 293 I HA 0.410 4.582 4.170 0.003 0.000 0.288 293 I C -2.370 173.802 176.117 0.092 0.000 1.048 293 I CA -1.825 59.522 61.300 0.079 0.000 1.062 293 I CB 2.675 40.715 38.000 0.066 0.000 1.238 293 I HN 0.484 nan 8.210 nan 0.000 0.426 294 P HA 0.268 nan 4.420 nan 0.000 0.277 294 P C -1.170 176.133 177.300 0.005 0.000 1.240 294 P CA -0.480 62.649 63.100 0.048 0.000 0.798 294 P CB 1.371 33.089 31.700 0.030 0.000 0.979 295 L N 2.264 123.474 121.223 -0.022 0.000 2.264 295 L HA 0.284 4.626 4.340 0.003 0.000 0.289 295 L C 1.145 177.976 176.870 -0.066 0.000 1.044 295 L CA 0.060 54.846 54.840 -0.089 0.000 0.807 295 L CB 0.644 42.596 42.059 -0.177 0.000 1.192 295 L HN 0.448 nan 8.230 nan 0.000 0.425 296 T N -1.148 113.366 114.554 -0.067 0.000 2.928 296 T HA 0.045 4.397 4.350 0.003 0.000 0.305 296 T C 1.120 175.784 174.700 -0.060 0.000 1.035 296 T CA -0.486 61.582 62.100 -0.052 0.000 1.145 296 T CB 0.676 69.514 68.868 -0.051 0.000 0.963 296 T HN 0.619 nan 8.240 nan 0.000 0.545 297 E N 1.459 121.632 120.200 -0.045 0.000 2.253 297 E HA -0.229 4.123 4.350 0.003 0.000 0.202 297 E C 1.677 178.245 176.600 -0.054 0.000 1.014 297 E CA 1.780 58.153 56.400 -0.044 0.000 0.823 297 E CB -0.167 29.514 29.700 -0.032 0.000 0.736 297 E HN 0.846 nan 8.360 nan 0.000 0.478 298 E N -0.765 119.402 120.200 -0.056 0.000 2.112 298 E HA 0.053 4.405 4.350 0.003 0.000 0.190 298 E C 1.842 178.395 176.600 -0.079 0.000 0.979 298 E CA 1.036 57.400 56.400 -0.060 0.000 0.814 298 E CB -0.439 29.230 29.700 -0.052 0.000 0.762 298 E HN 0.344 nan 8.360 nan 0.000 0.460 299 A N 1.475 124.238 122.820 -0.094 0.000 1.877 299 A HA -0.229 4.092 4.320 0.003 0.000 0.216 299 A C 1.974 179.469 177.584 -0.149 0.000 1.186 299 A CA 1.485 53.444 52.037 -0.131 0.000 0.620 299 A CB -0.427 18.482 19.000 -0.152 0.000 0.822 299 A HN 0.112 nan 8.150 nan 0.000 0.443 300 E N -0.436 119.686 120.200 -0.130 0.000 2.065 300 E HA -0.253 4.099 4.350 0.003 0.000 0.201 300 E C 2.037 178.578 176.600 -0.099 0.000 1.016 300 E CA 1.647 57.977 56.400 -0.117 0.000 0.818 300 E CB -0.621 29.032 29.700 -0.078 0.000 0.749 300 E HN 0.572 nan 8.360 nan 0.000 0.453 301 L N 1.590 122.764 121.223 -0.081 0.000 1.970 301 L HA -0.203 4.139 4.340 0.003 0.000 0.212 301 L C 2.425 179.246 176.870 -0.081 0.000 1.071 301 L CA 2.451 57.249 54.840 -0.070 0.000 0.751 301 L CB -0.817 41.207 42.059 -0.058 0.000 0.889 301 L HN 0.126 nan 8.230 nan 0.000 0.432 302 E N -0.502 119.644 120.200 -0.089 0.000 2.136 302 E HA -0.308 4.044 4.350 0.003 0.000 0.202 302 E C 2.273 178.806 176.600 -0.111 0.000 1.019 302 E CA 2.213 58.556 56.400 -0.097 0.000 0.819 302 E CB -0.400 29.239 29.700 -0.102 0.000 0.739 302 E HN 0.637 nan 8.360 nan 0.000 0.458 303 L N 0.105 121.250 121.223 -0.130 0.000 1.976 303 L HA -0.162 4.180 4.340 0.003 0.000 0.209 303 L C 2.578 179.385 176.870 -0.106 0.000 1.071 303 L CA 1.495 56.251 54.840 -0.141 0.000 0.746 303 L CB -0.444 41.502 42.059 -0.188 0.000 0.890 303 L HN 0.288 nan 8.230 nan 0.000 0.432 304 A N -0.778 121.989 122.820 -0.089 0.000 1.986 304 A HA -0.316 4.006 4.320 0.003 0.000 0.220 304 A C 2.151 179.692 177.584 -0.072 0.000 1.171 304 A CA 2.163 54.160 52.037 -0.067 0.000 0.640 304 A CB -0.641 18.327 19.000 -0.054 0.000 0.811 304 A HN 0.621 nan 8.150 nan 0.000 0.451 305 E N -0.339 119.814 120.200 -0.079 0.000 2.107 305 E HA -0.165 4.187 4.350 0.003 0.000 0.191 305 E C 1.692 178.230 176.600 -0.103 0.000 0.982 305 E CA 1.006 57.357 56.400 -0.081 0.000 0.809 305 E CB -0.068 29.587 29.700 -0.076 0.000 0.756 305 E HN 0.605 nan 8.360 nan 0.000 0.459 306 N N 0.703 119.333 118.700 -0.118 0.000 2.142 306 N HA -0.118 4.624 4.740 0.003 0.000 0.186 306 N C 1.751 177.161 175.510 -0.167 0.000 1.023 306 N CA 0.887 53.846 53.050 -0.151 0.000 0.852 306 N CB -0.242 38.156 38.487 -0.149 0.000 0.998 306 N HN 0.154 nan 8.380 nan 0.000 0.424 307 R N 1.101 121.527 120.500 -0.124 0.000 2.103 307 R HA -0.093 4.249 4.340 0.003 0.000 0.242 307 R C 1.919 178.146 176.300 -0.123 0.000 1.142 307 R CA 1.038 57.073 56.100 -0.109 0.000 0.960 307 R CB -0.127 30.134 30.300 -0.065 0.000 0.858 307 R HN 0.302 nan 8.270 nan 0.000 0.439 308 E N 0.788 120.923 120.200 -0.108 0.000 2.038 308 E HA -0.190 4.162 4.350 0.003 0.000 0.195 308 E C 2.119 178.639 176.600 -0.135 0.000 1.000 308 E CA 1.279 57.621 56.400 -0.097 0.000 0.803 308 E CB -0.208 29.448 29.700 -0.073 0.000 0.750 308 E HN 0.379 nan 8.360 nan 0.000 0.448 309 I N 1.066 121.528 120.570 -0.180 0.000 2.248 309 I HA -0.275 3.897 4.170 0.003 0.000 0.248 309 I C 2.186 178.035 176.117 -0.447 0.000 1.107 309 I CA 0.962 62.111 61.300 -0.252 0.000 1.373 309 I CB -0.299 37.538 38.000 -0.271 0.000 1.055 309 I HN 0.036 nan 8.210 nan 0.000 0.418 310 L N 0.549 121.487 121.223 -0.474 0.000 2.650 310 L HA -0.042 4.300 4.340 0.003 0.000 0.235 310 L C 1.800 178.520 176.870 -0.251 0.000 1.149 310 L CA 0.469 54.990 54.840 -0.532 0.000 0.887 310 L CB -0.472 41.357 42.059 -0.385 0.000 1.021 310 L HN 0.157 nan 8.230 nan 0.000 0.441 311 K N 0.439 120.740 120.400 -0.164 0.000 2.505 311 K HA 0.124 4.446 4.320 0.003 0.000 0.192 311 K C -0.214 176.380 176.600 -0.009 0.000 1.025 311 K CA 0.391 56.639 56.287 -0.065 0.000 1.086 311 K CB 0.301 32.773 32.500 -0.045 0.000 0.840 311 K HN 0.355 nan 8.250 nan 0.000 0.514 312 E N 0.372 120.578 120.200 0.010 0.000 2.380 312 E HA 0.168 4.520 4.350 0.003 0.000 0.281 312 E C -2.753 173.954 176.600 0.179 0.000 0.999 312 E CA -1.907 54.548 56.400 0.093 0.000 0.800 312 E CB 2.175 31.942 29.700 0.112 0.000 1.228 312 E HN -0.075 nan 8.360 nan 0.000 0.436 313 P HA -0.052 nan 4.420 nan 0.000 0.267 313 P C -0.022 177.338 177.300 0.099 0.000 1.201 313 P CA -0.185 63.008 63.100 0.155 0.000 0.775 313 P CB 0.657 32.425 31.700 0.114 0.000 0.854 314 V N 3.612 123.469 119.914 -0.096 0.000 2.740 314 V HA 0.011 4.133 4.120 0.003 0.000 0.303 314 V C 0.566 176.605 176.094 -0.092 0.000 1.054 314 V CA -0.041 62.078 62.300 -0.302 0.000 1.106 314 V CB -0.580 30.891 31.823 -0.587 0.000 0.957 314 V HN 0.510 nan 8.190 nan 0.000 0.486 315 H N 4.490 123.487 119.070 -0.123 0.000 2.690 315 H HA 0.442 5.000 4.556 0.003 0.000 0.365 315 H C 1.277 176.494 175.328 -0.186 0.000 1.142 315 H CA 0.006 55.988 56.048 -0.111 0.000 1.417 315 H CB 0.760 30.492 29.762 -0.050 0.000 1.446 315 H HN 1.133 nan 8.280 nan 0.000 0.599 316 G N 1.038 109.750 108.800 -0.147 0.000 2.137 316 G HA2 -0.268 3.694 3.960 0.003 0.000 0.237 316 G HA3 -0.268 3.694 3.960 0.003 0.000 0.237 316 G C 0.050 174.513 174.900 -0.729 0.000 1.002 316 G CA 0.219 45.084 45.100 -0.391 0.000 0.702 316 G HN 0.643 nan 8.290 nan 0.000 0.515 317 V N -1.922 117.560 119.914 -0.720 0.000 2.383 317 V HA 0.845 4.967 4.120 0.003 0.000 0.275 317 V C -0.299 175.391 176.094 -0.672 0.000 1.036 317 V CA -1.561 60.446 62.300 -0.488 0.000 0.889 317 V CB 0.596 32.307 31.823 -0.187 0.000 0.985 317 V HN 0.349 nan 8.190 nan 0.000 0.459 318 Y N 3.327 123.671 120.300 0.072 0.000 2.457 318 Y HA 0.442 4.994 4.550 0.003 0.000 0.343 318 Y C -0.409 175.543 175.900 0.087 0.000 0.994 318 Y CA -1.680 56.480 58.100 0.100 0.000 1.031 318 Y CB 1.670 40.168 38.460 0.063 0.000 1.246 318 Y HN 0.794 nan 8.280 nan 0.000 0.449 319 Y N 3.390 123.816 120.300 0.211 0.000 2.605 319 Y HA 0.174 4.726 4.550 0.003 0.000 0.336 319 Y C -0.034 175.887 175.900 0.034 0.000 1.111 319 Y CA 0.026 58.153 58.100 0.045 0.000 1.422 319 Y CB 0.391 38.908 38.460 0.094 0.000 1.193 319 Y HN 0.593 nan 8.280 nan 0.000 0.526 320 D N 9.139 129.099 120.400 -0.734 0.000 2.396 320 D HA 0.227 4.869 4.640 0.003 0.000 0.225 320 D C -2.003 173.705 176.300 -0.987 0.000 1.121 320 D CA -2.545 51.089 54.000 -0.610 0.000 0.853 320 D CB 1.778 42.386 40.800 -0.320 0.000 1.043 320 D HN 0.383 nan 8.370 nan 0.000 0.500 321 P HA -0.149 nan 4.420 nan 0.000 0.217 321 P C 0.944 178.121 177.300 -0.205 0.000 1.148 321 P CA 1.089 63.963 63.100 -0.376 0.000 0.828 321 P CB 0.135 31.849 31.700 0.023 0.000 0.783 322 S N -2.119 113.467 115.700 -0.190 0.000 2.803 322 S HA 0.135 4.607 4.470 0.003 0.000 0.228 322 S C 0.448 174.969 174.600 -0.132 0.000 0.953 322 S CA -0.072 58.057 58.200 -0.118 0.000 0.983 322 S CB -0.834 62.315 63.200 -0.086 0.000 0.784 322 S HN 0.034 nan 8.310 nan 0.000 0.498 323 K N 0.745 121.031 120.400 -0.190 0.000 2.502 323 K HA 0.338 4.660 4.320 0.003 0.000 0.257 323 K C -1.623 174.878 176.600 -0.164 0.000 0.938 323 K CA -0.857 55.332 56.287 -0.164 0.000 0.819 323 K CB 1.258 33.652 32.500 -0.176 0.000 1.333 323 K HN 0.087 nan 8.250 nan 0.000 0.434 324 D N 1.679 121.999 120.400 -0.133 0.000 2.443 324 D HA 0.042 4.684 4.640 0.003 0.000 0.239 324 D C -0.246 175.938 176.300 -0.194 0.000 1.136 324 D CA -0.026 53.894 54.000 -0.134 0.000 0.879 324 D CB 0.643 41.373 40.800 -0.117 0.000 1.195 324 D HN 0.081 nan 8.370 nan 0.000 0.443 325 L N 2.829 123.932 121.223 -0.200 0.000 2.350 325 L HA 0.405 4.747 4.340 0.003 0.000 0.275 325 L C -0.086 176.565 176.870 -0.364 0.000 1.099 325 L CA -0.149 54.513 54.840 -0.297 0.000 0.808 325 L CB 0.799 42.695 42.059 -0.272 0.000 1.149 325 L HN 0.281 nan 8.230 nan 0.000 0.442 326 I N 3.050 123.300 120.570 -0.533 0.000 2.545 326 I HA 0.627 4.799 4.170 0.003 0.000 0.292 326 I C -0.542 175.146 176.117 -0.715 0.000 1.040 326 I CA -0.776 60.122 61.300 -0.670 0.000 1.068 326 I CB 2.004 39.428 38.000 -0.961 0.000 1.251 326 I HN 0.646 nan 8.210 nan 0.000 0.424 327 A N 5.210 127.630 122.820 -0.666 0.000 2.330 327 A HA 0.683 5.005 4.320 0.003 0.000 0.313 327 A C -0.873 176.471 177.584 -0.401 0.000 1.124 327 A CA -0.465 51.208 52.037 -0.607 0.000 0.774 327 A CB 1.506 19.838 19.000 -1.113 0.000 1.198 327 A HN 0.778 nan 8.150 nan 0.000 0.465 328 E N 2.150 122.277 120.200 -0.122 0.000 2.238 328 E HA 0.725 5.077 4.350 0.003 0.000 0.267 328 E C -1.548 175.094 176.600 0.070 0.000 0.887 328 E CA -0.511 55.892 56.400 0.005 0.000 0.769 328 E CB 1.499 31.277 29.700 0.130 0.000 1.187 328 E HN 0.637 nan 8.360 nan 0.000 0.416 329 I N 2.708 123.340 120.570 0.104 0.000 2.647 329 I HA 0.275 4.447 4.170 0.003 0.000 0.295 329 I C -1.091 175.138 176.117 0.187 0.000 1.078 329 I CA -0.884 60.533 61.300 0.196 0.000 1.048 329 I CB 2.174 40.332 38.000 0.263 0.000 1.239 329 I HN 0.423 nan 8.210 nan 0.000 0.421 330 Q N 4.076 123.989 119.800 0.189 0.000 2.365 330 Q HA 0.400 4.742 4.340 0.003 0.000 0.269 330 Q C -0.773 175.268 176.000 0.067 0.000 1.061 330 Q CA -0.859 55.012 55.803 0.112 0.000 0.816 330 Q CB 2.373 31.136 28.738 0.041 0.000 1.325 330 Q HN 0.340 nan 8.270 nan 0.000 0.446 331 K N 2.115 122.452 120.400 -0.104 0.000 2.284 331 K HA 0.088 4.410 4.320 0.003 0.000 0.287 331 K C 0.034 176.376 176.600 -0.431 0.000 1.081 331 K CA -0.054 55.872 56.287 -0.600 0.000 0.910 331 K CB 0.618 32.735 32.500 -0.638 0.000 1.088 331 K HN 0.549 nan 8.250 nan 0.000 0.478 332 Q N 2.568 122.101 119.800 -0.445 0.000 2.398 332 Q HA 0.089 4.431 4.340 0.003 0.000 0.204 332 Q C 0.754 176.591 176.000 -0.271 0.000 0.932 332 Q CA 0.803 56.452 55.803 -0.257 0.000 0.916 332 Q CB 0.481 29.130 28.738 -0.149 0.000 1.024 332 Q HN 1.021 nan 8.270 nan 0.000 0.504 333 G N 0.851 109.405 108.800 -0.412 0.000 2.710 333 G HA2 -0.288 3.674 3.960 0.003 0.000 0.668 333 G HA3 -0.288 3.674 3.960 0.003 0.000 0.668 333 G C -0.365 174.423 174.900 -0.186 0.000 1.320 333 G CA -0.158 44.773 45.100 -0.282 0.000 0.860 333 G HN 0.202 nan 8.290 nan 0.000 0.538 334 Q N -1.226 118.513 119.800 -0.102 0.000 2.450 334 Q HA -0.229 4.113 4.340 0.003 0.000 0.255 334 Q C 1.760 177.752 176.000 -0.013 0.000 1.003 334 Q CA 2.591 58.368 55.803 -0.043 0.000 1.097 334 Q CB -1.486 27.231 28.738 -0.035 0.000 1.544 334 Q HN 2.836 nan 8.270 nan 0.000 0.531 335 G N -1.401 107.390 108.800 -0.015 0.000 2.217 335 G HA2 -0.293 3.669 3.960 0.003 0.000 0.246 335 G HA3 -0.293 3.669 3.960 0.003 0.000 0.246 335 G C -0.024 174.965 174.900 0.148 0.000 0.990 335 G CA 0.407 45.572 45.100 0.109 0.000 0.627 335 G HN 0.295 nan 8.290 nan 0.000 0.522 336 Q N -0.926 118.843 119.800 -0.051 0.000 2.260 336 Q HA 0.706 5.048 4.340 0.003 0.000 0.238 336 Q C -0.657 175.173 176.000 -0.284 0.000 0.948 336 Q CA 0.099 55.906 55.803 0.007 0.000 0.895 336 Q CB 0.749 29.485 28.738 -0.004 0.000 1.218 336 Q HN 0.454 nan 8.270 nan 0.000 0.470 337 W N -0.223 121.159 121.300 0.137 0.000 3.405 337 W HA 0.405 5.067 4.660 0.003 0.000 0.329 337 W C -0.779 175.848 176.519 0.181 0.000 1.142 337 W CA -0.774 56.665 57.345 0.157 0.000 1.235 337 W CB 0.956 30.532 29.460 0.194 0.000 1.341 337 W HN 0.576 nan 8.180 nan 0.000 0.481 338 T N -0.077 114.646 114.554 0.282 0.000 2.945 338 T HA 0.879 5.230 4.350 0.003 0.000 0.286 338 T C -0.961 173.841 174.700 0.170 0.000 1.025 338 T CA -0.522 61.665 62.100 0.145 0.000 1.039 338 T CB 1.984 70.886 68.868 0.058 0.000 1.068 338 T HN 0.574 nan 8.240 nan 0.000 0.497 339 Y N -1.085 119.166 120.300 -0.082 0.000 2.656 339 Y HA 0.737 5.289 4.550 0.003 0.000 0.334 339 Y C -1.873 173.934 175.900 -0.155 0.000 1.179 339 Y CA -1.464 56.574 58.100 -0.103 0.000 1.050 339 Y CB 1.265 39.717 38.460 -0.014 0.000 1.308 339 Y HN 0.655 nan 8.280 nan 0.000 0.456 340 Q N 1.832 121.660 119.800 0.046 0.000 2.289 340 Q HA 0.592 4.934 4.340 0.003 0.000 0.270 340 Q C -1.921 174.180 176.000 0.168 0.000 1.038 340 Q CA -0.555 55.274 55.803 0.043 0.000 0.812 340 Q CB 2.939 31.672 28.738 -0.010 0.000 1.300 340 Q HN 0.639 nan 8.270 nan 0.000 0.427 341 I N 3.425 124.088 120.570 0.156 0.000 2.336 341 I HA 0.538 4.710 4.170 0.003 0.000 0.292 341 I C -0.851 175.295 176.117 0.048 0.000 0.991 341 I CA -0.716 60.585 61.300 0.002 0.000 1.227 341 I CB 0.320 38.358 38.000 0.063 0.000 1.366 341 I HN 0.576 nan 8.210 nan 0.000 0.466 342 Y N 3.031 123.244 120.300 -0.145 0.000 2.656 342 Y HA 0.572 5.124 4.550 0.003 0.000 0.334 342 Y C -0.120 175.673 175.900 -0.179 0.000 1.179 342 Y CA -0.901 57.114 58.100 -0.142 0.000 1.050 342 Y CB 1.092 39.487 38.460 -0.109 0.000 1.308 342 Y HN 0.511 nan 8.280 nan 0.000 0.456 343 Q N 0.145 119.939 119.800 -0.010 0.000 2.471 343 Q HA 0.200 4.542 4.340 0.003 0.000 0.241 343 Q C -0.561 175.474 176.000 0.058 0.000 0.886 343 Q CA 0.325 56.062 55.803 -0.108 0.000 0.953 343 Q CB 1.058 29.697 28.738 -0.166 0.000 1.108 343 Q HN 0.726 nan 8.270 nan 0.000 0.575 344 E N 1.128 121.415 120.200 0.145 0.000 2.256 344 E HA 0.267 4.619 4.350 0.003 0.000 0.267 344 E C -2.621 173.997 176.600 0.030 0.000 0.892 344 E CA -2.755 53.697 56.400 0.085 0.000 0.775 344 E CB 1.645 31.351 29.700 0.010 0.000 1.207 344 E HN -0.164 nan 8.360 nan 0.000 0.420 345 P HA 0.020 nan 4.420 nan 0.000 0.268 345 P C -0.380 176.692 177.300 -0.380 0.000 1.205 345 P CA 0.435 63.232 63.100 -0.505 0.000 0.771 345 P CB 0.102 31.531 31.700 -0.452 0.000 0.858 346 F N -0.345 119.457 119.950 -0.247 0.000 2.953 346 F HA -0.230 4.299 4.527 0.003 0.000 0.292 346 F C 0.571 176.268 175.800 -0.172 0.000 0.747 346 F CA 0.804 58.692 58.000 -0.187 0.000 1.222 346 F CB -1.732 37.160 39.000 -0.179 0.000 1.457 346 F HN 0.376 nan 8.300 nan 0.000 0.383 347 K N 0.793 121.171 120.400 -0.037 0.000 2.842 347 K HA 0.229 4.551 4.320 0.003 0.000 0.176 347 K C -0.375 176.234 176.600 0.015 0.000 1.080 347 K CA -0.573 55.697 56.287 -0.028 0.000 0.954 347 K CB 0.529 33.009 32.500 -0.033 0.000 1.203 347 K HN -0.007 nan 8.250 nan 0.000 0.611 348 N N 2.045 120.768 118.700 0.039 0.000 2.492 348 N HA 0.067 4.809 4.740 0.003 0.000 0.262 348 N C 0.989 176.567 175.510 0.112 0.000 1.202 348 N CA 0.169 53.285 53.050 0.109 0.000 0.926 348 N CB 1.177 39.740 38.487 0.126 0.000 1.078 348 N HN 0.307 nan 8.380 nan 0.000 0.454 349 L N 1.055 122.366 121.223 0.147 0.000 2.145 349 L HA 0.087 4.429 4.340 0.003 0.000 0.201 349 L C 0.358 177.399 176.870 0.284 0.000 1.075 349 L CA 1.086 56.054 54.840 0.214 0.000 0.773 349 L CB 0.002 42.167 42.059 0.176 0.000 0.936 349 L HN 0.378 nan 8.230 nan 0.000 0.451 350 K N -0.885 119.676 120.400 0.270 0.000 2.546 350 K HA 0.423 4.745 4.320 0.003 0.000 0.264 350 K C -0.861 175.806 176.600 0.110 0.000 0.937 350 K CA -0.374 56.050 56.287 0.229 0.000 0.833 350 K CB 2.336 35.027 32.500 0.318 0.000 1.378 350 K HN 0.001 nan 8.250 nan 0.000 0.432 351 T N -1.528 113.014 114.554 -0.019 0.000 2.896 351 T HA 0.925 5.277 4.350 0.003 0.000 0.297 351 T C -0.171 174.210 174.700 -0.533 0.000 1.108 351 T CA -0.666 61.268 62.100 -0.276 0.000 1.004 351 T CB 2.057 70.867 68.868 -0.097 0.000 1.159 351 T HN 0.642 nan 8.240 nan 0.000 0.499 352 G N 0.349 108.436 108.800 -1.189 0.000 2.548 352 G HA2 0.624 4.586 3.960 0.003 0.000 0.301 352 G HA3 0.624 4.586 3.960 0.003 0.000 0.301 352 G C -2.056 172.369 174.900 -0.791 0.000 1.349 352 G CA -0.985 43.510 45.100 -1.010 0.000 0.792 352 G HN 0.854 nan 8.290 nan 0.000 0.481 353 K N -1.103 119.111 120.400 -0.310 0.000 2.482 353 K HA 0.726 5.048 4.320 0.003 0.000 0.257 353 K C -2.023 174.575 176.600 -0.003 0.000 0.969 353 K CA -0.858 55.410 56.287 -0.032 0.000 0.842 353 K CB 2.182 34.700 32.500 0.030 0.000 1.359 353 K HN 0.420 nan 8.250 nan 0.000 0.441 354 Y N 0.108 120.596 120.300 0.313 0.000 2.396 354 Y HA 0.574 5.126 4.550 0.003 0.000 0.332 354 Y C -0.576 175.476 175.900 0.252 0.000 1.034 354 Y CA -0.752 57.500 58.100 0.254 0.000 1.057 354 Y CB 2.267 40.854 38.460 0.213 0.000 1.220 354 Y HN 0.718 nan 8.280 nan 0.000 0.440 355 A N 2.687 125.720 122.820 0.356 0.000 2.386 355 A HA 0.898 5.220 4.320 0.003 0.000 0.308 355 A C -0.934 176.743 177.584 0.156 0.000 1.128 355 A CA -1.080 51.102 52.037 0.240 0.000 0.789 355 A CB 1.076 20.178 19.000 0.170 0.000 1.325 355 A HN 0.600 nan 8.150 nan 0.000 0.437 356 R N 1.355 121.919 120.500 0.106 0.000 2.242 356 R HA 0.374 4.716 4.340 0.003 0.000 0.334 356 R C -0.079 176.227 176.300 0.010 0.000 1.071 356 R CA 0.031 56.132 56.100 0.001 0.000 0.922 356 R CB -0.219 30.079 30.300 -0.002 0.000 1.023 356 R HN 0.766 nan 8.270 nan 0.000 0.458 357 M N 0.946 120.539 119.600 -0.012 0.000 2.404 357 M HA 0.542 5.024 4.480 0.003 0.000 0.338 357 M C -0.264 176.053 176.300 0.027 0.000 1.150 357 M CA -0.759 54.555 55.300 0.024 0.000 1.016 357 M CB 1.751 34.377 32.600 0.044 0.000 1.672 357 M HN 0.307 nan 8.290 nan 0.000 0.448 358 R N 1.454 121.984 120.500 0.050 0.000 2.193 358 R HA -0.106 4.236 4.340 0.003 0.000 0.295 358 R C -0.099 176.259 176.300 0.096 0.000 1.096 358 R CA 1.456 57.593 56.100 0.062 0.000 1.042 358 R CB -1.871 28.459 30.300 0.051 0.000 2.840 358 R HN 1.244 nan 8.270 nan 0.000 0.515 359 G N 0.528 109.399 108.800 0.117 0.000 2.789 359 G HA2 0.242 4.204 3.960 0.003 0.000 0.353 359 G HA3 0.242 4.204 3.960 0.003 0.000 0.353 359 G C -0.204 174.819 174.900 0.204 0.000 1.220 359 G CA -0.394 44.802 45.100 0.159 0.000 1.204 359 G HN 0.848 nan 8.290 nan 0.000 0.574 360 A N 3.161 126.037 122.820 0.093 0.000 2.524 360 A HA 0.370 4.692 4.320 0.003 0.000 0.271 360 A C 0.743 178.357 177.584 0.050 0.000 1.097 360 A CA 0.522 52.603 52.037 0.074 0.000 0.791 360 A CB -0.238 18.779 19.000 0.029 0.000 1.028 360 A HN 0.845 nan 8.150 nan 0.000 0.518 361 H N 2.375 121.449 119.070 0.007 0.000 2.486 361 H HA 0.071 4.629 4.556 0.003 0.000 0.284 361 H C -0.005 175.320 175.328 -0.005 0.000 1.103 361 H CA 0.113 56.157 56.048 -0.007 0.000 1.089 361 H CB 0.417 30.178 29.762 -0.001 0.000 1.603 361 H HN 0.643 nan 8.280 nan 0.000 0.557 362 T N 2.230 116.832 114.554 0.079 0.000 3.416 362 T HA -0.032 4.320 4.350 0.003 0.000 0.247 362 T C 0.451 175.159 174.700 0.014 0.000 0.973 362 T CA 0.185 62.321 62.100 0.060 0.000 1.166 362 T CB -0.723 68.169 68.868 0.040 0.000 1.040 362 T HN 0.337 nan 8.240 nan 0.000 0.746 363 N N 2.112 120.827 118.700 0.026 0.000 2.875 363 N HA 0.094 4.836 4.740 0.003 0.000 0.253 363 N C -0.039 175.470 175.510 -0.000 0.000 1.296 363 N CA -0.448 52.572 53.050 -0.049 0.000 0.816 363 N CB 1.173 39.564 38.487 -0.159 0.000 1.504 363 N HN 0.018 nan 8.380 nan 0.000 0.582 364 D N 1.629 122.080 120.400 0.084 0.000 2.127 364 D HA -0.147 4.495 4.640 0.003 0.000 0.190 364 D C 1.831 178.165 176.300 0.058 0.000 1.000 364 D CA 1.699 55.835 54.000 0.227 0.000 0.839 364 D CB 0.052 41.040 40.800 0.314 0.000 0.955 364 D HN 0.426 nan 8.370 nan 0.000 0.446 365 V N 1.353 121.275 119.914 0.012 0.000 2.370 365 V HA -0.257 3.865 4.120 0.003 0.000 0.252 365 V C 2.415 178.370 176.094 -0.231 0.000 1.068 365 V CA 1.503 63.810 62.300 0.011 0.000 1.061 365 V CB -0.543 31.345 31.823 0.107 0.000 0.656 365 V HN 0.130 nan 8.190 nan 0.000 0.455 366 K N 0.397 120.461 120.400 -0.560 0.000 1.977 366 K HA -0.234 4.088 4.320 0.003 0.000 0.218 366 K C 2.341 178.766 176.600 -0.292 0.000 1.051 366 K CA 2.152 57.972 56.287 -0.778 0.000 0.953 366 K CB -0.644 31.523 32.500 -0.555 0.000 0.727 366 K HN 0.625 nan 8.250 nan 0.000 0.445 367 Q N 0.446 120.131 119.800 -0.191 0.000 2.118 367 Q HA -0.209 4.133 4.340 0.003 0.000 0.211 367 Q C 2.327 177.995 176.000 -0.553 0.000 0.998 367 Q CA 1.947 57.562 55.803 -0.313 0.000 0.872 367 Q CB -0.272 28.358 28.738 -0.180 0.000 0.925 367 Q HN 0.305 nan 8.270 nan 0.000 0.414 368 L N 0.520 121.382 121.223 -0.603 0.000 2.046 368 L HA -0.197 4.145 4.340 0.003 0.000 0.208 368 L C 2.637 179.454 176.870 -0.090 0.000 1.077 368 L CA 1.739 56.249 54.840 -0.549 0.000 0.747 368 L CB -0.588 41.272 42.059 -0.333 0.000 0.896 368 L HN 0.502 nan 8.230 nan 0.000 0.432 369 T N -3.172 111.462 114.554 0.133 0.000 2.674 369 T HA -0.237 4.115 4.350 0.003 0.000 0.265 369 T C 1.547 176.330 174.700 0.138 0.000 1.039 369 T CA 1.407 63.716 62.100 0.348 0.000 1.150 369 T CB -0.557 68.554 68.868 0.405 0.000 0.864 369 T HN 0.412 nan 8.240 nan 0.000 0.427 370 E N 1.996 122.178 120.200 -0.029 0.000 2.033 370 E HA -0.150 4.202 4.350 0.003 0.000 0.199 370 E C 2.743 179.211 176.600 -0.220 0.000 1.011 370 E CA 1.212 57.529 56.400 -0.139 0.000 0.815 370 E CB -0.573 29.009 29.700 -0.196 0.000 0.755 370 E HN 0.644 nan 8.360 nan 0.000 0.451 371 A N 1.112 123.760 122.820 -0.287 0.000 1.903 371 A HA -0.223 4.099 4.320 0.003 0.000 0.219 371 A C 2.566 180.090 177.584 -0.101 0.000 1.191 371 A CA 1.876 53.745 52.037 -0.281 0.000 0.638 371 A CB -0.935 17.912 19.000 -0.254 0.000 0.823 371 A HN 0.155 nan 8.150 nan 0.000 0.451 372 V N -0.277 119.628 119.914 -0.015 0.000 2.407 372 V HA -0.305 3.817 4.120 0.003 0.000 0.248 372 V C 2.603 178.727 176.094 0.050 0.000 1.055 372 V CA 2.206 64.519 62.300 0.021 0.000 1.049 372 V CB -0.915 30.841 31.823 -0.111 0.000 0.662 372 V HN 0.649 nan 8.190 nan 0.000 0.455 373 Q N -0.100 119.723 119.800 0.039 0.000 1.965 373 Q HA -0.201 4.141 4.340 0.003 0.000 0.200 373 Q C 2.395 178.442 176.000 0.080 0.000 0.981 373 Q CA 1.517 57.361 55.803 0.069 0.000 0.834 373 Q CB -0.268 28.348 28.738 -0.203 0.000 0.900 373 Q HN 0.529 nan 8.270 nan 0.000 0.426 374 K N 0.613 120.960 120.400 -0.088 0.000 2.049 374 K HA -0.238 4.084 4.320 0.003 0.000 0.219 374 K C 2.066 178.636 176.600 -0.049 0.000 1.056 374 K CA 1.845 58.049 56.287 -0.138 0.000 0.946 374 K CB -0.370 31.817 32.500 -0.522 0.000 0.723 374 K HN 0.193 nan 8.250 nan 0.000 0.453 375 I N 0.545 121.105 120.570 -0.016 0.000 2.163 375 I HA -0.296 3.876 4.170 0.003 0.000 0.243 375 I C 2.204 178.345 176.117 0.040 0.000 1.085 375 I CA 1.536 62.810 61.300 -0.044 0.000 1.347 375 I CB -0.612 37.373 38.000 -0.025 0.000 1.044 375 I HN 0.269 nan 8.210 nan 0.000 0.408 376 T N 0.008 114.670 114.554 0.180 0.000 2.833 376 T HA -0.155 4.197 4.350 0.003 0.000 0.269 376 T C 1.845 176.437 174.700 -0.180 0.000 1.054 376 T CA 1.888 63.997 62.100 0.015 0.000 1.135 376 T CB -0.508 68.235 68.868 -0.208 0.000 0.869 376 T HN 0.413 nan 8.240 nan 0.000 0.466 377 T N 2.564 117.097 114.554 -0.035 0.000 2.595 377 T HA -0.134 4.218 4.350 0.003 0.000 0.264 377 T C 1.931 176.577 174.700 -0.089 0.000 1.058 377 T CA 1.378 63.500 62.100 0.037 0.000 1.166 377 T CB -0.413 68.559 68.868 0.172 0.000 0.863 377 T HN 0.559 nan 8.240 nan 0.000 0.415 378 E N 1.345 121.403 120.200 -0.237 0.000 2.086 378 E HA -0.160 4.192 4.350 0.003 0.000 0.200 378 E C 2.622 179.063 176.600 -0.265 0.000 1.012 378 E CA 1.505 57.591 56.400 -0.524 0.000 0.812 378 E CB -0.385 28.660 29.700 -1.092 0.000 0.743 378 E HN 0.359 nan 8.360 nan 0.000 0.453 379 S N 1.267 116.883 115.700 -0.140 0.000 2.369 379 S HA -0.220 4.252 4.470 0.003 0.000 0.225 379 S C 2.114 176.646 174.600 -0.114 0.000 1.043 379 S CA 1.326 59.561 58.200 0.058 0.000 1.074 379 S CB -0.446 62.790 63.200 0.059 0.000 0.962 379 S HN 0.216 nan 8.310 nan 0.000 0.433 380 I N 1.094 121.487 120.570 -0.294 0.000 2.113 380 I HA -0.250 3.922 4.170 0.003 0.000 0.242 380 I C 2.288 178.200 176.117 -0.341 0.000 1.057 380 I CA 1.258 62.271 61.300 -0.478 0.000 1.314 380 I CB -0.731 36.841 38.000 -0.714 0.000 1.022 380 I HN 0.161 nan 8.210 nan 0.000 0.408 381 V N 1.229 121.010 119.914 -0.222 0.000 2.233 381 V HA -0.313 3.809 4.120 0.003 0.000 0.247 381 V C 2.273 178.329 176.094 -0.062 0.000 1.050 381 V CA 2.245 64.512 62.300 -0.054 0.000 1.010 381 V CB -0.413 31.544 31.823 0.224 0.000 0.637 381 V HN 0.308 nan 8.190 nan 0.000 0.444 382 I N -1.376 119.069 120.570 -0.208 0.000 2.090 382 I HA -0.259 3.913 4.170 0.003 0.000 0.236 382 I C 2.273 178.020 176.117 -0.617 0.000 1.064 382 I CA 2.092 63.049 61.300 -0.571 0.000 1.324 382 I CB -0.385 36.832 38.000 -1.305 0.000 1.044 382 I HN 0.418 nan 8.210 nan 0.000 0.399 383 W N 0.151 121.270 121.300 -0.302 0.000 2.993 383 W HA 0.356 5.018 4.660 0.003 0.000 0.290 383 W C 1.116 177.091 176.519 -0.907 0.000 1.203 383 W CA 0.610 57.596 57.345 -0.597 0.000 1.582 383 W CB -0.496 28.530 29.460 -0.724 0.000 1.033 383 W HN 0.315 nan 8.180 nan 0.000 0.594 384 G N 2.830 111.253 108.800 -0.628 0.000 2.353 384 G HA2 -0.284 3.678 3.960 0.003 0.000 0.294 384 G HA3 -0.284 3.678 3.960 0.003 0.000 0.294 384 G C -0.219 174.548 174.900 -0.223 0.000 1.077 384 G CA 0.851 45.640 45.100 -0.519 0.000 1.098 384 G HN 0.237 nan 8.290 nan 0.000 0.511 385 K N -0.198 120.067 120.400 -0.225 0.000 2.583 385 K HA 0.517 4.839 4.320 0.003 0.000 0.260 385 K C 0.256 176.767 176.600 -0.148 0.000 0.931 385 K CA -0.189 56.049 56.287 -0.082 0.000 0.849 385 K CB 0.918 33.421 32.500 0.005 0.000 1.347 385 K HN 0.517 nan 8.250 nan 0.000 0.425 386 T N 1.412 115.902 114.554 -0.108 0.000 2.910 386 T HA 0.524 4.876 4.350 0.003 0.000 0.293 386 T C -2.250 172.438 174.700 -0.020 0.000 1.015 386 T CA -1.282 60.756 62.100 -0.104 0.000 1.094 386 T CB 1.118 69.946 68.868 -0.067 0.000 0.968 386 T HN 0.340 nan 8.240 nan 0.000 0.521 387 P HA 0.366 nan 4.420 nan 0.000 0.285 387 P C -0.972 176.314 177.300 -0.024 0.000 1.269 387 P CA -0.942 62.080 63.100 -0.129 0.000 0.844 387 P CB 1.115 32.608 31.700 -0.346 0.000 1.094 388 K N 2.127 122.443 120.400 -0.139 0.000 2.284 388 K HA 0.286 4.608 4.320 0.003 0.000 0.287 388 K C -0.647 175.877 176.600 -0.126 0.000 1.081 388 K CA -0.426 55.836 56.287 -0.042 0.000 0.910 388 K CB -0.169 32.269 32.500 -0.103 0.000 1.088 388 K HN 0.236 nan 8.250 nan 0.000 0.478 389 F N 2.865 122.771 119.950 -0.073 0.000 2.389 389 F HA 0.262 4.791 4.527 0.003 0.000 0.337 389 F C 0.551 176.268 175.800 -0.137 0.000 1.112 389 F CA -0.235 57.712 58.000 -0.088 0.000 1.192 389 F CB 1.009 39.979 39.000 -0.051 0.000 1.185 389 F HN 0.249 nan 8.300 nan 0.000 0.552 390 K N 3.942 124.329 120.400 -0.023 0.000 2.521 390 K HA 0.455 4.777 4.320 0.003 0.000 0.248 390 K C -1.366 175.192 176.600 -0.069 0.000 0.978 390 K CA -0.312 55.934 56.287 -0.069 0.000 0.947 390 K CB 0.995 33.470 32.500 -0.042 0.000 1.165 390 K HN 0.469 nan 8.250 nan 0.000 0.445 391 L N 4.732 125.841 121.223 -0.190 0.000 2.275 391 L HA 0.383 4.725 4.340 0.003 0.000 0.288 391 L C -1.772 175.078 176.870 -0.034 0.000 1.046 391 L CA -2.014 52.708 54.840 -0.198 0.000 0.805 391 L CB 1.006 42.721 42.059 -0.574 0.000 1.193 391 L HN 0.362 nan 8.230 nan 0.000 0.426 392 P HA 0.195 nan 4.420 nan 0.000 0.225 392 P C -0.487 176.904 177.300 0.152 0.000 1.768 392 P CA 0.468 63.639 63.100 0.118 0.000 0.943 392 P CB 0.460 32.257 31.700 0.161 0.000 1.936 393 I N -1.067 119.594 120.570 0.152 0.000 3.093 393 I HA 0.258 4.430 4.170 0.003 0.000 0.308 393 I C -1.263 174.946 176.117 0.154 0.000 1.303 393 I CA -1.224 60.181 61.300 0.175 0.000 0.975 393 I CB 3.199 41.324 38.000 0.208 0.000 1.286 393 I HN -0.139 nan 8.210 nan 0.000 0.459 394 Q N 4.892 124.733 119.800 0.068 0.000 2.267 394 Q HA 0.170 4.512 4.340 0.003 0.000 0.255 394 Q C 0.705 176.499 176.000 -0.343 0.000 0.923 394 Q CA -0.220 55.534 55.803 -0.082 0.000 0.925 394 Q CB 1.664 30.387 28.738 -0.025 0.000 1.195 394 Q HN 0.657 nan 8.270 nan 0.000 0.417 395 K N 3.112 123.003 120.400 -0.849 0.000 2.030 395 K HA -0.340 3.982 4.320 0.003 0.000 0.222 395 K C 1.126 177.439 176.600 -0.479 0.000 1.056 395 K CA 2.558 58.037 56.287 -1.348 0.000 0.957 395 K CB 0.061 32.013 32.500 -0.913 0.000 0.727 395 K HN 0.667 nan 8.250 nan 0.000 0.452 396 E N -0.141 119.902 120.200 -0.262 0.000 2.086 396 E HA -0.209 4.143 4.350 0.003 0.000 0.205 396 E C 2.006 178.568 176.600 -0.064 0.000 1.027 396 E CA 2.502 58.822 56.400 -0.132 0.000 0.830 396 E CB -0.645 29.001 29.700 -0.091 0.000 0.751 396 E HN 0.501 nan 8.360 nan 0.000 0.456 397 T N 0.136 114.715 114.554 0.042 0.000 2.674 397 T HA -0.190 4.162 4.350 0.003 0.000 0.265 397 T C 1.418 176.317 174.700 0.333 0.000 1.039 397 T CA 1.234 63.481 62.100 0.245 0.000 1.150 397 T CB -0.611 68.437 68.868 0.299 0.000 0.864 397 T HN 0.398 nan 8.240 nan 0.000 0.427 398 W N 2.585 123.922 121.300 0.063 0.000 2.315 398 W HA -0.193 4.468 4.660 0.002 0.000 0.323 398 W C 2.048 178.670 176.519 0.171 0.000 1.233 398 W CA 1.658 59.068 57.345 0.108 0.000 1.267 398 W CB -0.180 29.317 29.460 0.062 0.000 1.160 398 W HN 0.361 nan 8.180 nan 0.000 0.474 399 E N -0.380 119.916 120.200 0.161 0.000 2.097 399 E HA -0.223 4.129 4.350 0.003 0.000 0.196 399 E C 1.896 178.359 176.600 -0.228 0.000 1.000 399 E CA 2.194 58.590 56.400 -0.006 0.000 0.804 399 E CB -0.941 28.724 29.700 -0.058 0.000 0.740 399 E HN 0.253 nan 8.360 nan 0.000 0.454 400 T N -0.315 114.070 114.554 -0.281 0.000 2.915 400 T HA -0.110 4.242 4.350 0.003 0.000 0.269 400 T C 0.969 175.278 174.700 -0.651 0.000 1.071 400 T CA 0.914 62.653 62.100 -0.602 0.000 1.132 400 T CB -0.019 68.231 68.868 -1.031 0.000 0.878 400 T HN 0.344 nan 8.240 nan 0.000 0.479 401 W N -0.745 120.448 121.300 -0.179 0.000 2.701 401 W HA 0.239 4.900 4.660 0.002 0.000 0.254 401 W C 1.847 178.192 176.519 -0.289 0.000 1.017 401 W CA -0.992 56.236 57.345 -0.194 0.000 1.326 401 W CB -0.658 28.819 29.460 0.028 0.000 0.881 401 W HN 0.324 nan 8.180 nan 0.000 0.647 402 W N 2.611 123.685 121.300 -0.377 0.000 2.301 402 W HA -0.324 4.338 4.660 0.003 0.000 0.325 402 W C 1.702 178.057 176.519 -0.274 0.000 1.250 402 W CA 2.947 59.925 57.345 -0.613 0.000 1.261 402 W CB -1.819 26.578 29.460 -1.773 0.000 1.157 402 W HN -0.152 nan 8.180 nan 0.000 0.473 403 T N -0.013 113.640 114.554 -1.503 0.000 2.718 403 T HA -0.339 4.013 4.350 0.003 0.000 0.266 403 T C 1.400 175.884 174.700 -0.361 0.000 1.033 403 T CA 2.150 63.511 62.100 -1.232 0.000 1.151 403 T CB -0.874 67.220 68.868 -1.290 0.000 0.853 403 T HN 0.206 nan 8.240 nan 0.000 0.466 404 E N 0.803 120.736 120.200 -0.445 0.000 2.401 404 E HA -0.071 4.281 4.350 0.003 0.000 0.199 404 E C 0.930 177.184 176.600 -0.576 0.000 1.023 404 E CA 1.020 57.096 56.400 -0.539 0.000 0.859 404 E CB -0.224 28.946 29.700 -0.884 0.000 0.780 404 E HN 0.894 nan 8.360 nan 0.000 0.523 405 Y N -2.673 117.696 120.300 0.115 0.000 2.563 405 Y HA 0.158 4.709 4.550 0.003 0.000 0.250 405 Y C 0.896 176.934 175.900 0.229 0.000 1.126 405 Y CA -0.962 57.221 58.100 0.138 0.000 1.231 405 Y CB 0.134 38.660 38.460 0.110 0.000 1.288 405 Y HN 0.000 nan 8.280 nan 0.000 0.537 406 W N 3.963 125.391 121.300 0.213 0.000 2.170 406 W HA 0.133 4.795 4.660 0.003 0.000 0.342 406 W C -0.247 176.347 176.519 0.125 0.000 1.294 406 W CA 0.897 58.400 57.345 0.264 0.000 1.246 406 W CB 0.766 30.500 29.460 0.456 0.000 1.156 406 W HN 0.176 nan 8.180 nan 0.000 0.572 407 Q N 3.551 123.118 119.800 -0.388 0.000 2.275 407 Q HA 0.339 4.681 4.340 0.003 0.000 0.314 407 Q C -0.734 174.933 176.000 -0.555 0.000 0.851 407 Q CA -0.244 55.367 55.803 -0.321 0.000 1.083 407 Q CB 1.010 29.613 28.738 -0.225 0.000 1.341 407 Q HN 0.356 nan 8.270 nan 0.000 0.402 408 A N -0.147 122.196 122.820 -0.795 0.000 2.475 408 A HA 0.529 4.851 4.320 0.003 0.000 0.301 408 A C 0.867 178.205 177.584 -0.410 0.000 1.059 408 A CA -0.425 51.072 52.037 -0.901 0.000 0.710 408 A CB 1.085 18.965 19.000 -1.866 0.000 1.288 408 A HN 0.227 nan 8.150 nan 0.000 0.408 409 T N -1.174 113.114 114.554 -0.445 0.000 2.962 409 T HA -0.003 4.349 4.350 0.003 0.000 0.270 409 T C 0.597 175.375 174.700 0.130 0.000 1.088 409 T CA 1.036 63.069 62.100 -0.111 0.000 1.127 409 T CB -0.504 68.318 68.868 -0.078 0.000 0.883 409 T HN 0.756 nan 8.240 nan 0.000 0.493 410 W N 0.104 121.648 121.300 0.408 0.000 2.671 410 W HA 0.757 5.419 4.660 0.003 0.000 0.360 410 W C -1.189 175.729 176.519 0.664 0.000 1.128 410 W CA -1.834 55.785 57.345 0.458 0.000 1.184 410 W CB 0.921 30.643 29.460 0.437 0.000 1.415 410 W HN -0.121 nan 8.180 nan 0.000 0.604 411 I N 3.123 124.259 120.570 0.943 0.000 2.529 411 I HA 0.178 4.350 4.170 0.003 0.000 0.284 411 I C -1.962 174.340 176.117 0.308 0.000 1.088 411 I CA -2.100 59.584 61.300 0.641 0.000 1.062 411 I CB 2.179 40.331 38.000 0.253 0.000 1.218 411 I HN 0.009 nan 8.210 nan 0.000 0.442 412 P HA 0.215 nan 4.420 nan 0.000 0.277 412 P C -0.748 176.416 177.300 -0.226 0.000 1.276 412 P CA -0.259 62.888 63.100 0.078 0.000 0.788 412 P CB 1.041 32.829 31.700 0.147 0.000 1.114 413 E N -0.699 119.424 120.200 -0.128 0.000 2.248 413 E HA 0.431 4.783 4.350 0.003 0.000 0.272 413 E C -0.607 175.924 176.600 -0.116 0.000 1.008 413 E CA 0.071 56.294 56.400 -0.295 0.000 0.856 413 E CB 0.865 30.481 29.700 -0.140 0.000 1.120 413 E HN 0.520 nan 8.360 nan 0.000 0.397 414 W N 0.162 121.360 121.300 -0.170 0.000 3.153 414 W HA 0.472 5.135 4.660 0.004 0.000 0.316 414 W C -1.227 175.009 176.519 -0.472 0.000 1.255 414 W CA -0.957 56.202 57.345 -0.309 0.000 1.192 414 W CB 0.017 29.182 29.460 -0.492 0.000 1.400 414 W HN 0.474 nan 8.180 nan 0.000 0.568 415 E N 0.623 120.684 120.200 -0.233 0.000 2.408 415 E HA 0.748 5.100 4.350 0.003 0.000 0.275 415 E C -1.719 174.496 176.600 -0.643 0.000 0.935 415 E CA -1.047 55.122 56.400 -0.384 0.000 0.775 415 E CB 2.477 32.111 29.700 -0.110 0.000 1.277 415 E HN 0.255 nan 8.360 nan 0.000 0.455 416 F N 0.521 120.458 119.950 -0.023 0.000 2.458 416 F HA 0.622 5.152 4.527 0.004 0.000 0.330 416 F C 0.364 176.150 175.800 -0.023 0.000 1.082 416 F CA -0.695 57.266 58.000 -0.065 0.000 0.995 416 F CB 1.879 40.839 39.000 -0.067 0.000 1.170 416 F HN 0.492 nan 8.300 nan 0.000 0.478 417 V N -0.977 119.021 119.914 0.140 0.000 3.112 417 V HA 0.641 4.763 4.120 0.003 0.000 0.310 417 V C -1.543 174.598 176.094 0.078 0.000 1.364 417 V CA -1.175 61.180 62.300 0.091 0.000 1.058 417 V CB 2.361 34.214 31.823 0.051 0.000 1.079 417 V HN 0.673 nan 8.190 nan 0.000 0.463 418 N N 0.650 119.383 118.700 0.055 0.000 2.564 418 N HA 0.343 5.085 4.740 0.003 0.000 0.248 418 N C -0.460 175.064 175.510 0.024 0.000 0.986 418 N CA -0.321 52.752 53.050 0.039 0.000 0.921 418 N CB 1.342 39.848 38.487 0.032 0.000 1.136 418 N HN 0.831 nan 8.380 nan 0.000 0.509 419 T N 3.095 117.660 114.554 0.019 0.000 2.778 419 T HA 0.065 4.417 4.350 0.003 0.000 0.282 419 T C -2.168 172.514 174.700 -0.029 0.000 0.983 419 T CA -0.070 62.030 62.100 -0.000 0.000 1.193 419 T CB -0.090 68.772 68.868 -0.011 0.000 0.938 419 T HN 0.204 nan 8.240 nan 0.000 0.523 420 P HA 0.227 nan 4.420 nan 0.000 0.281 420 P C -1.838 175.377 177.300 -0.142 0.000 1.286 420 P CA -1.565 61.500 63.100 -0.058 0.000 0.772 420 P CB 0.745 32.433 31.700 -0.020 0.000 0.862 421 P HA -0.241 nan 4.420 nan 0.000 0.219 421 P C 1.388 178.414 177.300 -0.457 0.000 1.151 421 P CA 1.301 64.252 63.100 -0.248 0.000 0.850 421 P CB -0.035 31.547 31.700 -0.197 0.000 0.784 422 L N -0.615 120.316 121.223 -0.487 0.000 1.932 422 L HA -0.185 4.157 4.340 0.003 0.000 0.217 422 L C 2.439 178.516 176.870 -1.322 0.000 1.077 422 L CA 2.164 56.458 54.840 -0.909 0.000 0.765 422 L CB -1.500 40.324 42.059 -0.392 0.000 0.888 422 L HN -0.066 nan 8.230 nan 0.000 0.433 423 V N -2.126 117.423 119.914 -0.608 0.000 2.613 423 V HA -0.326 3.796 4.120 0.003 0.000 0.259 423 V C 2.477 178.457 176.094 -0.190 0.000 1.099 423 V CA 2.029 64.183 62.300 -0.244 0.000 1.115 423 V CB -0.817 31.076 31.823 0.117 0.000 0.686 423 V HN 0.460 nan 8.190 nan 0.000 0.481 424 K N 0.551 120.736 120.400 -0.359 0.000 2.005 424 K HA 0.103 4.425 4.320 0.003 0.000 0.206 424 K C 2.154 178.580 176.600 -0.289 0.000 1.044 424 K CA 1.652 57.809 56.287 -0.217 0.000 0.942 424 K CB -0.484 31.890 32.500 -0.211 0.000 0.727 424 K HN 0.585 nan 8.250 nan 0.000 0.439 425 L N -0.217 120.671 121.223 -0.560 0.000 2.263 425 L HA -0.214 4.128 4.340 0.003 0.000 0.216 425 L C 2.379 179.208 176.870 -0.069 0.000 1.111 425 L CA 1.314 55.904 54.840 -0.418 0.000 0.773 425 L CB -0.446 41.195 42.059 -0.696 0.000 0.906 425 L HN 0.362 nan 8.230 nan 0.000 0.439 426 W N -1.095 119.947 121.300 -0.430 0.000 2.381 426 W HA -0.204 4.458 4.660 0.004 0.000 0.321 426 W C 2.353 178.619 176.519 -0.422 0.000 1.196 426 W CA -0.143 56.794 57.345 -0.680 0.000 1.304 426 W CB -0.598 27.904 29.460 -1.597 0.000 1.166 426 W HN -0.012 nan 8.180 nan 0.000 0.473 427 Y N 1.073 121.460 120.300 0.145 0.000 2.571 427 Y HA -0.073 4.479 4.550 0.003 0.000 0.294 427 Y C 1.855 177.793 175.900 0.063 0.000 1.141 427 Y CA 0.682 58.852 58.100 0.117 0.000 1.308 427 Y CB -1.054 37.457 38.460 0.086 0.000 1.002 427 Y HN 0.044 nan 8.280 nan 0.000 0.551 428 Q N 0.000 119.885 119.800 0.141 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 428 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 428 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481