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 3gvd_1_L DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 S N 0.760 116.462 115.700 0.003 0.000 2.645 2 S HA 0.458 4.929 4.470 0.001 0.000 0.266 2 S C 1.147 175.742 174.600 -0.009 0.000 1.258 2 S CA -0.011 58.191 58.200 0.002 0.000 0.990 2 S CB 1.745 64.948 63.200 0.004 0.000 0.967 2 S HN 0.681 nan 8.310 nan 0.000 0.556 3 S N 1.316 117.012 115.700 -0.007 0.000 2.378 3 S HA -0.207 4.263 4.470 0.001 0.000 0.221 3 S C 1.966 176.558 174.600 -0.013 0.000 1.037 3 S CA 1.785 59.977 58.200 -0.014 0.000 1.069 3 S CB -0.934 62.261 63.200 -0.009 0.000 1.006 3 S HN 0.864 nan 8.310 nan 0.000 0.423 4 E N 0.776 120.971 120.200 -0.008 0.000 2.265 4 E HA -0.173 4.178 4.350 0.001 0.000 0.196 4 E C 1.868 178.461 176.600 -0.012 0.000 0.996 4 E CA 1.182 57.578 56.400 -0.007 0.000 0.832 4 E CB -0.505 29.192 29.700 -0.005 0.000 0.756 4 E HN 0.790 nan 8.360 nan 0.000 0.491 5 E N 0.419 120.610 120.200 -0.014 0.000 2.076 5 E HA -0.109 4.241 4.350 0.001 0.000 0.190 5 E C 2.050 178.632 176.600 -0.030 0.000 0.979 5 E CA 0.321 56.709 56.400 -0.021 0.000 0.807 5 E CB -0.004 29.688 29.700 -0.014 0.000 0.761 5 E HN 0.164 nan 8.360 nan 0.000 0.454 6 L N 1.667 122.874 121.223 -0.026 0.000 2.127 6 L HA -0.188 4.152 4.340 0.001 0.000 0.211 6 L C 1.891 178.764 176.870 0.004 0.000 1.089 6 L CA 1.760 56.583 54.840 -0.029 0.000 0.757 6 L CB -0.442 41.587 42.059 -0.049 0.000 0.899 6 L HN 0.124 nan 8.230 nan 0.000 0.434 7 E N -0.413 119.793 120.200 0.010 0.000 2.017 7 E HA -0.272 4.079 4.350 0.001 0.000 0.193 7 E C 2.136 178.753 176.600 0.029 0.000 0.997 7 E CA 1.558 57.987 56.400 0.048 0.000 0.804 7 E CB -0.314 29.401 29.700 0.025 0.000 0.757 7 E HN 0.649 nan 8.360 nan 0.000 0.448 8 Q N 0.320 120.102 119.800 -0.030 0.000 2.112 8 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 8 Q C 2.372 178.272 176.000 -0.167 0.000 0.987 8 Q CA 1.722 57.474 55.803 -0.086 0.000 0.858 8 Q CB -0.119 28.568 28.738 -0.084 0.000 0.905 8 Q HN 0.119 nan 8.270 nan 0.000 0.420 9 V N 0.118 119.928 119.914 -0.172 0.000 2.287 9 V HA -0.292 3.829 4.120 0.001 0.000 0.248 9 V C 1.803 177.800 176.094 -0.162 0.000 1.053 9 V CA 2.021 64.144 62.300 -0.296 0.000 1.027 9 V CB -1.031 30.694 31.823 -0.163 0.000 0.646 9 V HN 0.606 nan 8.190 nan 0.000 0.447 10 W N 0.871 122.052 121.300 -0.199 0.000 2.379 10 W HA -0.233 4.427 4.660 0.001 0.000 0.307 10 W C 2.917 179.355 176.519 -0.134 0.000 1.200 10 W CA 1.832 59.091 57.345 -0.144 0.000 1.297 10 W CB -0.215 29.182 29.460 -0.106 0.000 1.140 10 W HN 0.379 nan 8.180 nan 0.000 0.507 11 S N 0.920 116.469 115.700 -0.251 0.000 2.374 11 S HA -0.280 4.191 4.470 0.001 0.000 0.227 11 S C 1.458 175.848 174.600 -0.351 0.000 1.037 11 S CA 1.989 59.986 58.200 -0.338 0.000 1.024 11 S CB -0.835 62.271 63.200 -0.158 0.000 0.861 11 S HN 0.456 nan 8.310 nan 0.000 0.456 12 N N 0.382 118.902 118.700 -0.300 0.000 2.120 12 N HA -0.030 4.711 4.740 0.001 0.000 0.188 12 N C 1.844 177.202 175.510 -0.253 0.000 1.024 12 N CA 1.593 54.486 53.050 -0.262 0.000 0.852 12 N CB -0.287 37.989 38.487 -0.352 0.000 1.003 12 N HN 0.401 nan 8.380 nan 0.000 0.424 13 I N 1.867 122.248 120.570 -0.315 0.000 2.163 13 I HA -0.281 3.890 4.170 0.001 0.000 0.243 13 I C 2.182 178.041 176.117 -0.430 0.000 1.085 13 I CA 1.271 62.398 61.300 -0.288 0.000 1.347 13 I CB -0.115 37.756 38.000 -0.214 0.000 1.044 13 I HN 0.100 nan 8.210 nan 0.000 0.408 14 K N 0.372 120.359 120.400 -0.689 0.000 2.103 14 K HA -0.195 4.125 4.320 0.001 0.000 0.207 14 K C 2.298 178.685 176.600 -0.356 0.000 1.048 14 K CA 1.937 57.854 56.287 -0.617 0.000 0.930 14 K CB -0.359 31.699 32.500 -0.736 0.000 0.716 14 K HN 0.459 nan 8.250 nan 0.000 0.444 15 S N 1.156 116.680 115.700 -0.294 0.000 2.387 15 S HA -0.118 4.352 4.470 0.001 0.000 0.226 15 S C 1.814 176.310 174.600 -0.174 0.000 1.026 15 S CA 0.841 58.923 58.200 -0.197 0.000 0.972 15 S CB -0.143 62.964 63.200 -0.154 0.000 0.814 15 S HN 0.292 nan 8.310 nan 0.000 0.477 16 E N 1.764 121.860 120.200 -0.175 0.000 2.160 16 E HA -0.048 4.302 4.350 0.001 0.000 0.195 16 E C 2.370 178.820 176.600 -0.250 0.000 0.991 16 E CA 1.074 57.373 56.400 -0.168 0.000 0.810 16 E CB -0.420 29.204 29.700 -0.127 0.000 0.742 16 E HN 0.750 nan 8.360 nan 0.000 0.466 17 A N 1.480 124.133 122.820 -0.277 0.000 1.930 17 A HA -0.147 4.174 4.320 0.001 0.000 0.217 17 A C 2.042 179.470 177.584 -0.260 0.000 1.175 17 A CA 0.961 52.798 52.037 -0.332 0.000 0.627 17 A CB -0.253 18.596 19.000 -0.250 0.000 0.815 17 A HN 0.059 nan 8.150 nan 0.000 0.443 18 R N -0.446 119.945 120.500 -0.181 0.000 2.081 18 R HA -0.119 4.221 4.340 0.001 0.000 0.235 18 R C 2.445 178.681 176.300 -0.106 0.000 1.131 18 R CA 1.348 57.381 56.100 -0.111 0.000 0.960 18 R CB -0.471 29.771 30.300 -0.096 0.000 0.856 18 R HN 0.515 nan 8.270 nan 0.000 0.436 19 A N 1.164 123.904 122.820 -0.133 0.000 1.897 19 A HA -0.059 4.262 4.320 0.001 0.000 0.215 19 A C 2.231 179.734 177.584 -0.134 0.000 1.181 19 A CA 0.803 52.776 52.037 -0.108 0.000 0.620 19 A CB -0.425 18.518 19.000 -0.095 0.000 0.821 19 A HN 0.141 nan 8.150 nan 0.000 0.443 20 L N -0.542 120.520 121.223 -0.268 0.000 2.012 20 L HA -0.237 4.104 4.340 0.001 0.000 0.210 20 L C 3.129 179.865 176.870 -0.223 0.000 1.073 20 L CA 1.143 55.737 54.840 -0.410 0.000 0.748 20 L CB -0.561 40.913 42.059 -0.975 0.000 0.891 20 L HN 0.444 nan 8.230 nan 0.000 0.431 21 A N -0.166 122.562 122.820 -0.154 0.000 1.917 21 A HA -0.282 4.039 4.320 0.001 0.000 0.219 21 A C 2.163 179.829 177.584 0.137 0.000 1.182 21 A CA 2.113 54.276 52.037 0.211 0.000 0.633 21 A CB -0.539 18.561 19.000 0.166 0.000 0.819 21 A HN 0.500 nan 8.150 nan 0.000 0.448 22 E N -0.961 119.265 120.200 0.043 0.000 2.106 22 E HA -0.158 4.192 4.350 0.001 0.000 0.192 22 E C 1.940 178.568 176.600 0.045 0.000 0.984 22 E CA 1.387 57.808 56.400 0.035 0.000 0.806 22 E CB -0.274 29.427 29.700 0.002 0.000 0.750 22 E HN 0.908 nan 8.360 nan 0.000 0.458 23 C N -0.201 119.126 119.300 0.045 0.000 2.791 23 C HA 0.294 4.754 4.460 0.001 0.000 0.270 23 C C 0.628 175.672 174.990 0.090 0.000 1.257 23 C CA -0.663 58.385 59.018 0.051 0.000 1.699 23 C CB -0.327 27.429 27.740 0.027 0.000 1.904 23 C HN -0.011 nan 8.230 nan 0.000 0.603 24 E N 1.247 121.537 120.200 0.150 0.000 2.761 24 E HA 0.385 4.736 4.350 0.001 0.000 0.266 24 E C -2.218 174.496 176.600 0.189 0.000 1.097 24 E CA -1.935 54.578 56.400 0.189 0.000 0.773 24 E CB 1.138 31.005 29.700 0.279 0.000 1.453 24 E HN 0.093 nan 8.360 nan 0.000 0.388 25 P HA -0.093 nan 4.420 nan 0.000 0.221 25 P C 1.333 178.681 177.300 0.081 0.000 1.150 25 P CA 0.744 63.902 63.100 0.096 0.000 0.800 25 P CB 0.160 31.896 31.700 0.061 0.000 0.787 26 M N -1.495 118.147 119.600 0.069 0.000 2.358 26 M HA -0.042 4.439 4.480 0.001 0.000 0.264 26 M C 1.643 177.958 176.300 0.025 0.000 1.064 26 M CA 1.394 56.718 55.300 0.040 0.000 1.093 26 M CB -1.055 31.562 32.600 0.028 0.000 1.401 26 M HN 0.064 nan 8.290 nan 0.000 0.440 27 L N -1.686 119.566 121.223 0.048 0.000 2.766 27 L HA 0.201 4.541 4.340 0.001 0.000 0.242 27 L C 2.324 179.129 176.870 -0.109 0.000 1.136 27 L CA -0.088 54.695 54.840 -0.094 0.000 0.933 27 L CB -0.404 41.547 42.059 -0.181 0.000 1.241 27 L HN 0.123 nan 8.230 nan 0.000 0.522 28 A N 0.502 123.410 122.820 0.146 0.000 1.884 28 A HA -0.257 4.064 4.320 0.001 0.000 0.219 28 A C 2.446 180.142 177.584 0.186 0.000 1.197 28 A CA 2.571 54.759 52.037 0.252 0.000 0.637 28 A CB -0.651 18.447 19.000 0.163 0.000 0.827 28 A HN 0.359 nan 8.150 nan 0.000 0.450 29 S N -1.390 114.379 115.700 0.116 0.000 2.399 29 S HA -0.114 4.357 4.470 0.001 0.000 0.231 29 S C 1.613 176.313 174.600 0.166 0.000 1.022 29 S CA 1.397 59.673 58.200 0.128 0.000 0.983 29 S CB -0.481 62.774 63.200 0.092 0.000 0.803 29 S HN 0.637 nan 8.310 nan 0.000 0.480 30 F N 1.844 121.755 119.950 -0.065 0.000 2.146 30 F HA -0.026 4.502 4.527 0.001 0.000 0.298 30 F C 1.506 177.271 175.800 -0.059 0.000 1.096 30 F CA 1.003 58.940 58.000 -0.106 0.000 1.275 30 F CB -0.503 38.345 39.000 -0.253 0.000 1.008 30 F HN 0.112 nan 8.300 nan 0.000 0.480 31 F N -0.134 119.765 119.950 -0.084 0.000 2.186 31 F HA -0.146 4.381 4.527 0.001 0.000 0.299 31 F C 2.852 178.565 175.800 -0.146 0.000 1.090 31 F CA 1.657 59.536 58.000 -0.202 0.000 1.307 31 F CB -1.529 37.449 39.000 -0.036 0.000 1.019 31 F HN 0.184 nan 8.300 nan 0.000 0.489 32 H N 0.051 119.147 119.070 0.044 0.000 2.270 32 H HA -0.097 4.460 4.556 0.001 0.000 0.299 32 H C 2.230 177.475 175.328 -0.140 0.000 1.077 32 H CA 1.611 57.641 56.048 -0.031 0.000 1.294 32 H CB -0.104 29.655 29.762 -0.005 0.000 1.371 32 H HN 0.213 nan 8.280 nan 0.000 0.491 33 A N -0.219 122.552 122.820 -0.081 0.000 1.969 33 A HA -0.106 4.215 4.320 0.001 0.000 0.218 33 A C 2.485 179.724 177.584 -0.575 0.000 1.169 33 A CA 1.934 53.816 52.037 -0.258 0.000 0.635 33 A CB -0.611 18.398 19.000 0.015 0.000 0.810 33 A HN 0.540 nan 8.150 nan 0.000 0.445 34 T N -0.980 113.355 114.554 -0.364 0.000 3.031 34 T HA 0.257 4.607 4.350 0.001 0.000 0.254 34 T C 1.589 176.316 174.700 0.046 0.000 1.060 34 T CA 1.077 63.019 62.100 -0.263 0.000 1.135 34 T CB -0.028 68.655 68.868 -0.309 0.000 0.896 34 T HN 0.308 nan 8.240 nan 0.000 0.472 35 L N -0.544 120.675 121.223 -0.007 0.000 2.675 35 L HA 0.367 4.708 4.340 0.001 0.000 0.178 35 L C 2.117 179.010 176.870 0.038 0.000 1.135 35 L CA 0.160 55.082 54.840 0.137 0.000 0.855 35 L CB -0.321 41.727 42.059 -0.018 0.000 1.235 35 L HN 0.050 nan 8.230 nan 0.000 0.499 36 L N 1.047 122.167 121.223 -0.171 0.000 2.079 36 L HA -0.197 4.143 4.340 0.001 0.000 0.210 36 L C 2.226 178.917 176.870 -0.298 0.000 1.081 36 L CA 1.601 56.300 54.840 -0.234 0.000 0.752 36 L CB -0.661 41.267 42.059 -0.218 0.000 0.896 36 L HN 0.370 nan 8.230 nan 0.000 0.433 37 K N -1.209 118.858 120.400 -0.556 0.000 2.487 37 K HA 0.049 4.369 4.320 0.001 0.000 0.192 37 K C 0.046 176.405 176.600 -0.402 0.000 1.027 37 K CA 0.187 56.173 56.287 -0.501 0.000 1.054 37 K CB -0.149 32.007 32.500 -0.572 0.000 0.824 37 K HN 0.312 nan 8.250 nan 0.000 0.510 38 H N 1.202 120.262 119.070 -0.016 0.000 2.473 38 H HA 0.146 4.703 4.556 0.001 0.000 0.327 38 H C -0.068 175.392 175.328 0.219 0.000 1.105 38 H CA -0.435 55.649 56.048 0.060 0.000 1.280 38 H CB 2.042 31.823 29.762 0.032 0.000 1.450 38 H HN 0.088 nan 8.280 nan 0.000 0.492 39 E N 0.993 121.317 120.200 0.206 0.000 2.474 39 E HA 0.017 4.368 4.350 0.001 0.000 0.194 39 E C -0.001 176.631 176.600 0.054 0.000 1.041 39 E CA 0.054 56.577 56.400 0.206 0.000 0.874 39 E CB 0.439 30.194 29.700 0.093 0.000 0.914 39 E HN 0.683 nan 8.360 nan 0.000 0.498 40 N N -1.464 117.001 118.700 -0.392 0.000 2.732 40 N HA 0.045 4.785 4.740 0.001 0.000 0.259 40 N C 0.338 174.845 175.510 -1.671 0.000 1.402 40 N CA -0.572 51.832 53.050 -1.077 0.000 0.829 40 N CB 0.910 39.091 38.487 -0.511 0.000 1.495 40 N HN -0.129 nan 8.380 nan 0.000 0.511 41 L N 1.327 121.598 121.223 -1.587 0.000 2.079 41 L HA 0.030 4.371 4.340 0.001 0.000 0.210 41 L C 2.222 178.736 176.870 -0.594 0.000 1.081 41 L CA 2.452 56.670 54.840 -1.037 0.000 0.752 41 L CB -1.031 40.750 42.059 -0.463 0.000 0.896 41 L HN 0.912 nan 8.230 nan 0.000 0.433 42 G N -1.737 106.767 108.800 -0.493 0.000 2.422 42 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 42 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 42 G C 1.521 176.331 174.900 -0.150 0.000 1.146 42 G CA 0.890 45.794 45.100 -0.328 0.000 0.769 42 G HN 0.515 nan 8.290 nan 0.000 0.547 43 S N 1.109 116.653 115.700 -0.258 0.000 2.387 43 S HA 0.097 4.568 4.470 0.001 0.000 0.226 43 S C 2.709 177.015 174.600 -0.490 0.000 1.026 43 S CA 1.017 59.073 58.200 -0.240 0.000 0.972 43 S CB -0.239 62.873 63.200 -0.147 0.000 0.814 43 S HN 0.563 nan 8.310 nan 0.000 0.477 44 A N 1.558 124.052 122.820 -0.544 0.000 1.897 44 A HA 0.065 4.385 4.320 0.001 0.000 0.215 44 A C 2.067 179.583 177.584 -0.114 0.000 1.181 44 A CA 0.890 52.653 52.037 -0.457 0.000 0.620 44 A CB -0.676 18.259 19.000 -0.107 0.000 0.821 44 A HN 0.362 nan 8.150 nan 0.000 0.443 45 L N 1.082 122.276 121.223 -0.048 0.000 1.970 45 L HA -0.209 4.132 4.340 0.001 0.000 0.212 45 L C 2.950 179.915 176.870 0.158 0.000 1.071 45 L CA 2.908 57.819 54.840 0.119 0.000 0.751 45 L CB -1.024 41.106 42.059 0.117 0.000 0.889 45 L HN 0.562 nan 8.230 nan 0.000 0.432 46 S N -1.734 114.061 115.700 0.157 0.000 2.359 46 S HA -0.352 4.118 4.470 0.001 0.000 0.223 46 S C 2.089 176.714 174.600 0.041 0.000 1.039 46 S CA 1.593 59.823 58.200 0.049 0.000 1.042 46 S CB -1.516 61.673 63.200 -0.018 0.000 0.915 46 S HN 0.507 nan 8.310 nan 0.000 0.439 47 Y N 2.203 122.457 120.300 -0.078 0.000 2.040 47 Y HA -0.226 4.325 4.550 0.001 0.000 0.275 47 Y C 2.247 178.159 175.900 0.020 0.000 1.171 47 Y CA 1.937 60.016 58.100 -0.034 0.000 1.123 47 Y CB -0.550 37.857 38.460 -0.088 0.000 0.963 47 Y HN 0.236 nan 8.280 nan 0.000 0.493 48 I N -0.607 120.099 120.570 0.227 0.000 2.142 48 I HA -0.365 3.806 4.170 0.001 0.000 0.240 48 I C 2.389 178.531 176.117 0.042 0.000 1.078 48 I CA 1.379 62.779 61.300 0.166 0.000 1.343 48 I CB -0.516 37.596 38.000 0.187 0.000 1.046 48 I HN 0.259 nan 8.210 nan 0.000 0.405 49 L N 0.344 121.599 121.223 0.053 0.000 1.989 49 L HA -0.277 4.064 4.340 0.001 0.000 0.211 49 L C 2.909 179.783 176.870 0.006 0.000 1.071 49 L CA 1.554 56.416 54.840 0.038 0.000 0.749 49 L CB -0.912 41.183 42.059 0.061 0.000 0.890 49 L HN 0.293 nan 8.230 nan 0.000 0.431 50 A N 0.624 123.424 122.820 -0.032 0.000 1.896 50 A HA -0.342 3.979 4.320 0.001 0.000 0.220 50 A C 1.978 179.522 177.584 -0.066 0.000 1.206 50 A CA 2.789 54.785 52.037 -0.067 0.000 0.647 50 A CB -1.190 17.736 19.000 -0.125 0.000 0.828 50 A HN 0.608 nan 8.150 nan 0.000 0.455 51 N N -0.722 117.924 118.700 -0.090 0.000 2.120 51 N HA -0.136 4.605 4.740 0.001 0.000 0.188 51 N C 1.650 177.165 175.510 0.008 0.000 1.024 51 N CA 1.260 54.279 53.050 -0.052 0.000 0.852 51 N CB -0.090 38.373 38.487 -0.039 0.000 1.003 51 N HN 0.313 nan 8.380 nan 0.000 0.424 52 K N 1.035 121.452 120.400 0.028 0.000 2.097 52 K HA -0.039 4.282 4.320 0.001 0.000 0.206 52 K C 1.823 178.475 176.600 0.088 0.000 1.049 52 K CA 0.863 57.212 56.287 0.103 0.000 0.933 52 K CB -0.337 32.239 32.500 0.127 0.000 0.717 52 K HN 0.342 nan 8.250 nan 0.000 0.442 53 L N 0.616 121.857 121.223 0.030 0.000 2.446 53 L HA 0.174 4.515 4.340 0.001 0.000 0.219 53 L C 1.115 177.968 176.870 -0.029 0.000 1.116 53 L CA -0.271 54.545 54.840 -0.040 0.000 0.844 53 L CB -0.529 41.516 42.059 -0.022 0.000 0.970 53 L HN -0.095 nan 8.230 nan 0.000 0.457 54 A N 1.597 124.411 122.820 -0.009 0.000 2.583 54 A HA 0.090 4.411 4.320 0.001 0.000 0.231 54 A C 0.221 177.808 177.584 0.004 0.000 1.065 54 A CA 0.645 52.682 52.037 0.000 0.000 0.760 54 A CB -0.021 18.972 19.000 -0.011 0.000 1.001 54 A HN 0.491 nan 8.150 nan 0.000 0.509 55 N N 1.240 119.955 118.700 0.025 0.000 2.636 55 N HA 0.241 4.982 4.740 0.001 0.000 0.261 55 N C -2.725 172.809 175.510 0.041 0.000 1.195 55 N CA -1.209 51.861 53.050 0.034 0.000 0.902 55 N CB 1.738 40.261 38.487 0.061 0.000 1.627 55 N HN 0.073 nan 8.380 nan 0.000 0.491 56 P HA -0.069 nan 4.420 nan 0.000 0.218 56 P C 1.392 178.709 177.300 0.028 0.000 1.152 56 P CA 1.362 64.476 63.100 0.024 0.000 0.857 56 P CB 0.296 32.009 31.700 0.020 0.000 0.787 57 I N -2.948 117.657 120.570 0.058 0.000 2.315 57 I HA -0.103 4.068 4.170 0.001 0.000 0.248 57 I C 1.459 177.575 176.117 -0.001 0.000 1.117 57 I CA 1.143 62.468 61.300 0.042 0.000 1.404 57 I CB -0.141 37.929 38.000 0.117 0.000 1.071 57 I HN -0.031 nan 8.210 nan 0.000 0.419 58 M N 1.458 121.091 119.600 0.056 0.000 2.037 58 M HA 0.359 4.839 4.480 0.001 0.000 0.255 58 M C -2.706 173.614 176.300 0.033 0.000 0.914 58 M CA -1.620 53.695 55.300 0.025 0.000 0.986 58 M CB 1.710 34.354 32.600 0.074 0.000 1.947 58 M HN -0.248 nan 8.290 nan 0.000 0.419 59 P HA 0.233 nan 4.420 nan 0.000 0.274 59 P C 0.460 177.751 177.300 -0.014 0.000 1.237 59 P CA -0.023 63.076 63.100 -0.003 0.000 0.793 59 P CB 0.657 32.351 31.700 -0.010 0.000 0.977 60 A N 2.334 125.137 122.820 -0.029 0.000 1.908 60 A HA -0.209 4.112 4.320 0.001 0.000 0.218 60 A C 2.081 179.625 177.584 -0.066 0.000 1.181 60 A CA 1.791 53.794 52.037 -0.056 0.000 0.627 60 A CB -1.710 17.237 19.000 -0.088 0.000 0.818 60 A HN 0.679 nan 8.150 nan 0.000 0.445 61 I N -0.981 119.556 120.570 -0.055 0.000 2.335 61 I HA -0.229 3.941 4.170 0.001 0.000 0.251 61 I C 2.415 178.512 176.117 -0.034 0.000 1.129 61 I CA 1.447 62.720 61.300 -0.044 0.000 1.402 61 I CB -0.078 37.907 38.000 -0.025 0.000 1.069 61 I HN 0.325 nan 8.210 nan 0.000 0.424 62 A N 0.839 123.641 122.820 -0.030 0.000 1.903 62 A HA -0.012 4.309 4.320 0.001 0.000 0.213 62 A C 2.194 179.760 177.584 -0.030 0.000 1.185 62 A CA 0.895 52.916 52.037 -0.027 0.000 0.628 62 A CB -0.687 18.297 19.000 -0.027 0.000 0.830 62 A HN 0.440 nan 8.150 nan 0.000 0.446 63 I N -0.414 120.140 120.570 -0.026 0.000 2.113 63 I HA -0.371 3.799 4.170 0.001 0.000 0.242 63 I C 2.714 178.796 176.117 -0.057 0.000 1.064 63 I CA 2.164 63.448 61.300 -0.026 0.000 1.320 63 I CB -0.351 37.640 38.000 -0.015 0.000 1.028 63 I HN 0.405 nan 8.210 nan 0.000 0.406 64 R N 0.988 121.448 120.500 -0.067 0.000 2.133 64 R HA -0.230 4.111 4.340 0.001 0.000 0.247 64 R C 2.119 178.364 176.300 -0.092 0.000 1.151 64 R CA 1.820 57.871 56.100 -0.082 0.000 0.971 64 R CB -0.146 30.114 30.300 -0.066 0.000 0.866 64 R HN 0.453 nan 8.270 nan 0.000 0.447 65 E N -0.482 119.679 120.200 -0.065 0.000 2.047 65 E HA -0.164 4.187 4.350 0.001 0.000 0.191 65 E C 2.042 178.592 176.600 -0.083 0.000 0.987 65 E CA 1.578 57.942 56.400 -0.060 0.000 0.799 65 E CB -0.019 29.663 29.700 -0.031 0.000 0.752 65 E HN 0.192 nan 8.360 nan 0.000 0.449 66 V N 1.337 121.212 119.914 -0.065 0.000 2.255 66 V HA -0.263 3.857 4.120 0.001 0.000 0.247 66 V C 2.478 178.458 176.094 -0.191 0.000 1.051 66 V CA 1.549 63.820 62.300 -0.048 0.000 1.018 66 V CB -0.543 31.283 31.823 0.006 0.000 0.641 66 V HN 0.113 nan 8.190 nan 0.000 0.445 67 V N -0.162 119.594 119.914 -0.263 0.000 2.287 67 V HA -0.252 3.869 4.120 0.001 0.000 0.248 67 V C 2.554 178.205 176.094 -0.739 0.000 1.053 67 V CA 2.082 64.064 62.300 -0.529 0.000 1.027 67 V CB -0.714 30.841 31.823 -0.447 0.000 0.646 67 V HN 0.592 nan 8.190 nan 0.000 0.447 68 E N -0.208 119.734 120.200 -0.430 0.000 2.153 68 E HA -0.267 4.084 4.350 0.001 0.000 0.194 68 E C 2.197 178.638 176.600 -0.265 0.000 0.988 68 E CA 1.345 57.565 56.400 -0.299 0.000 0.811 68 E CB -0.120 29.501 29.700 -0.132 0.000 0.746 68 E HN 0.775 nan 8.360 nan 0.000 0.466 69 E N 0.762 120.804 120.200 -0.263 0.000 2.106 69 E HA -0.123 4.227 4.350 0.001 0.000 0.192 69 E C 2.034 178.370 176.600 -0.440 0.000 0.984 69 E CA 0.861 57.139 56.400 -0.203 0.000 0.806 69 E CB 0.021 29.691 29.700 -0.051 0.000 0.750 69 E HN 0.159 nan 8.360 nan 0.000 0.458 70 A N 0.443 122.738 122.820 -0.876 0.000 1.902 70 A HA -0.170 4.150 4.320 0.001 0.000 0.217 70 A C 1.878 179.049 177.584 -0.688 0.000 1.181 70 A CA 1.289 52.413 52.037 -1.522 0.000 0.623 70 A CB -0.855 17.199 19.000 -1.577 0.000 0.818 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 Y N -0.341 119.693 120.300 -0.444 0.000 2.274 71 Y HA -0.109 4.442 4.550 0.001 0.000 0.290 71 Y C 2.363 178.142 175.900 -0.202 0.000 1.145 71 Y CA 1.113 59.049 58.100 -0.274 0.000 1.203 71 Y CB -0.710 37.630 38.460 -0.200 0.000 0.984 71 Y HN 0.387 nan 8.280 nan 0.000 0.533 72 R N -0.452 120.018 120.500 -0.050 0.000 2.276 72 R HA -0.059 4.282 4.340 0.001 0.000 0.203 72 R C 2.324 178.621 176.300 -0.005 0.000 1.017 72 R CA 0.991 57.077 56.100 -0.023 0.000 1.010 72 R CB 0.005 30.290 30.300 -0.025 0.000 0.900 72 R HN 0.195 nan 8.270 nan 0.000 0.469 73 S N -0.765 114.910 115.700 -0.042 0.000 2.460 73 S HA -0.033 4.437 4.470 0.001 0.000 0.226 73 S C 0.052 174.715 174.600 0.105 0.000 1.057 73 S CA 0.403 58.658 58.200 0.092 0.000 0.948 73 S CB 0.376 63.767 63.200 0.317 0.000 0.822 73 S HN 0.320 nan 8.310 nan 0.000 0.512 74 D N 0.552 120.958 120.400 0.009 0.000 2.400 74 D HA 0.602 5.242 4.640 0.001 0.000 0.272 74 D C 0.495 176.822 176.300 0.045 0.000 1.220 74 D CA 0.103 54.148 54.000 0.075 0.000 0.897 74 D CB 0.963 41.855 40.800 0.153 0.000 1.134 74 D HN 0.199 nan 8.370 nan 0.000 0.507 75 A N 2.583 125.423 122.820 0.035 0.000 2.070 75 A HA -0.217 4.103 4.320 0.001 0.000 0.220 75 A C 1.952 179.516 177.584 -0.034 0.000 1.159 75 A CA 1.060 53.085 52.037 -0.021 0.000 0.656 75 A CB -0.802 18.182 19.000 -0.027 0.000 0.800 75 A HN 0.769 nan 8.150 nan 0.000 0.453 76 H N -0.553 118.498 119.070 -0.032 0.000 2.492 76 H HA -0.133 4.424 4.556 0.001 0.000 0.296 76 H C 1.788 177.090 175.328 -0.044 0.000 1.095 76 H CA 1.811 57.844 56.048 -0.026 0.000 1.281 76 H CB -0.170 29.600 29.762 0.013 0.000 1.374 76 H HN 0.518 nan 8.280 nan 0.000 0.545 77 M N -0.037 119.550 119.600 -0.022 0.000 2.144 77 M HA -0.206 4.274 4.480 0.001 0.000 0.260 77 M C 2.327 178.466 176.300 -0.267 0.000 1.067 77 M CA 1.585 56.840 55.300 -0.074 0.000 1.095 77 M CB -0.035 32.576 32.600 0.019 0.000 1.365 77 M HN 0.268 nan 8.290 nan 0.000 0.406 78 I N -1.290 119.042 120.570 -0.396 0.000 2.252 78 I HA -0.221 3.950 4.170 0.001 0.000 0.245 78 I C 2.155 178.096 176.117 -0.293 0.000 1.102 78 I CA 0.811 61.858 61.300 -0.421 0.000 1.385 78 I CB -0.677 37.044 38.000 -0.464 0.000 1.064 78 I HN 0.082 nan 8.210 nan 0.000 0.414 79 V N 0.641 120.350 119.914 -0.342 0.000 2.287 79 V HA -0.291 3.830 4.120 0.001 0.000 0.248 79 V C 2.625 178.535 176.094 -0.305 0.000 1.053 79 V CA 2.233 64.324 62.300 -0.347 0.000 1.027 79 V CB -0.868 30.636 31.823 -0.533 0.000 0.646 79 V HN 0.373 nan 8.190 nan 0.000 0.447 80 S N 0.305 115.773 115.700 -0.386 0.000 2.359 80 S HA -0.269 4.201 4.470 0.001 0.000 0.222 80 S C 2.286 176.858 174.600 -0.046 0.000 1.038 80 S CA 1.755 59.860 58.200 -0.158 0.000 1.051 80 S CB -0.756 62.406 63.200 -0.063 0.000 0.944 80 S HN 0.685 nan 8.310 nan 0.000 0.433 81 A N 1.502 124.292 122.820 -0.050 0.000 1.927 81 A HA -0.087 4.233 4.320 0.001 0.000 0.220 81 A C 2.347 180.040 177.584 0.183 0.000 1.185 81 A CA 2.131 54.223 52.037 0.092 0.000 0.639 81 A CB -1.179 17.854 19.000 0.054 0.000 0.820 81 A HN 0.575 nan 8.150 nan 0.000 0.451 82 A N -0.952 121.892 122.820 0.040 0.000 1.930 82 A HA -0.102 4.219 4.320 0.001 0.000 0.217 82 A C 2.187 179.802 177.584 0.052 0.000 1.175 82 A CA 1.224 53.284 52.037 0.037 0.000 0.627 82 A CB -0.402 18.582 19.000 -0.027 0.000 0.815 82 A HN 0.433 nan 8.150 nan 0.000 0.443 83 R N 0.180 120.698 120.500 0.031 0.000 2.120 83 R HA -0.103 4.238 4.340 0.001 0.000 0.234 83 R C 1.156 177.503 176.300 0.078 0.000 1.123 83 R CA 1.475 57.600 56.100 0.042 0.000 0.975 83 R CB -0.534 29.779 30.300 0.021 0.000 0.866 83 R HN 0.540 nan 8.270 nan 0.000 0.446 84 D N 0.596 121.075 120.400 0.132 0.000 2.120 84 D HA -0.042 4.599 4.640 0.001 0.000 0.202 84 D C 2.075 178.470 176.300 0.157 0.000 0.972 84 D CA 0.674 54.786 54.000 0.186 0.000 0.837 84 D CB -0.274 40.711 40.800 0.308 0.000 0.989 84 D HN 0.121 nan 8.370 nan 0.000 0.469 85 I N 0.697 121.346 120.570 0.131 0.000 2.118 85 I HA -0.277 3.893 4.170 0.001 0.000 0.241 85 I C 2.312 178.445 176.117 0.027 0.000 1.070 85 I CA 0.691 61.958 61.300 -0.056 0.000 1.327 85 I CB -0.103 37.861 38.000 -0.060 0.000 1.034 85 I HN 0.026 nan 8.210 nan 0.000 0.405 86 L N 0.861 122.142 121.223 0.097 0.000 2.042 86 L HA -0.190 4.151 4.340 0.001 0.000 0.210 86 L C 2.534 179.430 176.870 0.043 0.000 1.076 86 L CA 2.208 57.123 54.840 0.125 0.000 0.749 86 L CB -1.203 40.927 42.059 0.118 0.000 0.893 86 L HN 0.242 nan 8.230 nan 0.000 0.432 87 A N -1.145 121.696 122.820 0.035 0.000 1.835 87 A HA -0.176 4.145 4.320 0.001 0.000 0.215 87 A C 2.285 179.859 177.584 -0.018 0.000 1.199 87 A CA 2.251 54.296 52.037 0.014 0.000 0.615 87 A CB -1.214 17.802 19.000 0.027 0.000 0.838 87 A HN 0.252 nan 8.150 nan 0.000 0.444 88 V N 0.438 120.338 119.914 -0.024 0.000 2.278 88 V HA -0.338 3.783 4.120 0.001 0.000 0.251 88 V C 2.723 178.760 176.094 -0.095 0.000 1.062 88 V CA 2.691 64.954 62.300 -0.060 0.000 1.038 88 V CB -0.948 30.826 31.823 -0.081 0.000 0.646 88 V HN 0.692 nan 8.190 nan 0.000 0.447 89 R N 0.201 120.627 120.500 -0.123 0.000 2.091 89 R HA -0.145 4.195 4.340 0.001 0.000 0.238 89 R C 2.003 178.209 176.300 -0.156 0.000 1.136 89 R CA 1.893 57.872 56.100 -0.202 0.000 0.959 89 R CB -0.684 29.404 30.300 -0.354 0.000 0.856 89 R HN 0.547 nan 8.270 nan 0.000 0.437 90 L N -0.616 120.550 121.223 -0.096 0.000 2.023 90 L HA -0.011 4.330 4.340 0.001 0.000 0.205 90 L C 2.569 179.406 176.870 -0.054 0.000 1.073 90 L CA 1.619 56.420 54.840 -0.065 0.000 0.745 90 L CB -0.378 41.663 42.059 -0.030 0.000 0.900 90 L HN 0.120 nan 8.230 nan 0.000 0.435 91 R N -0.555 119.917 120.500 -0.046 0.000 2.093 91 R HA -0.034 4.307 4.340 0.001 0.000 0.224 91 R C 0.395 176.669 176.300 -0.043 0.000 1.101 91 R CA 0.536 56.615 56.100 -0.036 0.000 0.979 91 R CB -0.276 30.009 30.300 -0.026 0.000 0.877 91 R HN 0.127 nan 8.270 nan 0.000 0.441 92 D N 1.720 122.085 120.400 -0.059 0.000 2.365 92 D HA 0.076 4.716 4.640 0.001 0.000 0.237 92 D C -1.575 174.687 176.300 -0.063 0.000 1.190 92 D CA -2.547 51.415 54.000 -0.064 0.000 0.867 92 D CB 1.340 42.086 40.800 -0.090 0.000 1.050 92 D HN -0.048 nan 8.370 nan 0.000 0.491 93 P HA -0.060 nan 4.420 nan 0.000 0.231 93 P C 0.586 177.863 177.300 -0.040 0.000 1.158 93 P CA 0.382 63.458 63.100 -0.040 0.000 0.763 93 P CB 0.334 32.020 31.700 -0.024 0.000 0.805 94 A N -0.477 122.318 122.820 -0.042 0.000 2.275 94 A HA 0.220 4.541 4.320 0.001 0.000 0.212 94 A C 0.897 178.452 177.584 -0.049 0.000 1.201 94 A CA 0.195 52.211 52.037 -0.035 0.000 0.843 94 A CB -0.026 18.961 19.000 -0.021 0.000 0.873 94 A HN 0.059 nan 8.150 nan 0.000 0.492 95 V N 1.870 121.742 119.914 -0.071 0.000 2.347 95 V HA 0.277 4.397 4.120 0.001 0.000 0.280 95 V C -0.261 175.765 176.094 -0.112 0.000 1.021 95 V CA -0.133 62.114 62.300 -0.087 0.000 0.847 95 V CB 1.329 33.086 31.823 -0.110 0.000 0.990 95 V HN 0.608 nan 8.190 nan 0.000 0.444 96 D N 2.319 122.657 120.400 -0.103 0.000 2.469 96 D HA 0.160 4.800 4.640 0.001 0.000 0.215 96 D C 0.154 176.363 176.300 -0.151 0.000 1.154 96 D CA -0.159 53.767 54.000 -0.124 0.000 0.832 96 D CB 0.437 41.189 40.800 -0.080 0.000 1.008 96 D HN 0.455 nan 8.370 nan 0.000 0.506 97 K N 0.087 120.400 120.400 -0.146 0.000 2.443 97 K HA 0.239 4.559 4.320 0.001 0.000 0.252 97 K C -0.401 176.113 176.600 -0.142 0.000 0.933 97 K CA -0.842 55.373 56.287 -0.121 0.000 0.792 97 K CB 1.775 34.250 32.500 -0.043 0.000 1.185 97 K HN -0.239 nan 8.250 nan 0.000 0.425 98 Y N 0.787 121.034 120.300 -0.088 0.000 2.241 98 Y HA -0.299 4.251 4.550 0.001 0.000 0.286 98 Y C 2.654 178.474 175.900 -0.134 0.000 1.166 98 Y CA 2.020 60.056 58.100 -0.107 0.000 1.203 98 Y CB -0.138 38.268 38.460 -0.090 0.000 0.977 98 Y HN 0.687 nan 8.280 nan 0.000 0.529 99 S N -1.623 114.095 115.700 0.030 0.000 2.453 99 S HA -0.145 4.326 4.470 0.001 0.000 0.231 99 S C 1.866 176.423 174.600 -0.073 0.000 1.005 99 S CA 1.301 59.479 58.200 -0.037 0.000 0.949 99 S CB -0.790 62.375 63.200 -0.058 0.000 0.774 99 S HN 0.405 nan 8.310 nan 0.000 0.510 100 T N 3.549 118.085 114.554 -0.030 0.000 2.708 100 T HA 0.014 4.365 4.350 0.001 0.000 0.266 100 T C -0.673 173.987 174.700 -0.066 0.000 1.037 100 T CA 1.519 63.650 62.100 0.051 0.000 1.146 100 T CB -1.475 67.440 68.868 0.079 0.000 0.865 100 T HN 0.439 nan 8.240 nan 0.000 0.435 101 P HA -0.040 nan 4.420 nan 0.000 0.215 101 P C 1.713 178.613 177.300 -0.668 0.000 1.157 101 P CA 0.641 63.468 63.100 -0.455 0.000 0.868 101 P CB -0.221 31.108 31.700 -0.619 0.000 0.788 102 L N -1.324 119.552 121.223 -0.579 0.000 2.046 102 L HA -0.108 4.232 4.340 0.001 0.000 0.208 102 L C 2.201 179.124 176.870 0.088 0.000 1.077 102 L CA 1.856 56.517 54.840 -0.299 0.000 0.747 102 L CB -1.263 40.721 42.059 -0.124 0.000 0.896 102 L HN -0.135 nan 8.230 nan 0.000 0.432 103 L N -2.552 118.616 121.223 -0.091 0.000 2.168 103 L HA -0.065 4.276 4.340 0.001 0.000 0.203 103 L C 1.682 178.543 176.870 -0.014 0.000 1.078 103 L CA 0.629 55.369 54.840 -0.166 0.000 0.780 103 L CB -0.225 41.393 42.059 -0.735 0.000 0.939 103 L HN 0.231 nan 8.230 nan 0.000 0.451 104 Y N -1.859 118.580 120.300 0.231 0.000 2.526 104 Y HA 0.256 4.807 4.550 0.001 0.000 0.265 104 Y C 0.365 176.280 175.900 0.025 0.000 1.092 104 Y CA -1.058 57.156 58.100 0.191 0.000 1.277 104 Y CB 0.243 38.776 38.460 0.122 0.000 1.228 104 Y HN -0.148 nan 8.280 nan 0.000 0.507 105 L N 3.217 124.386 121.223 -0.089 0.000 2.325 105 L HA 0.157 4.498 4.340 0.001 0.000 0.284 105 L C 1.542 178.234 176.870 -0.298 0.000 1.089 105 L CA -0.226 54.523 54.840 -0.152 0.000 0.836 105 L CB 0.846 42.824 42.059 -0.136 0.000 1.184 105 L HN 0.315 nan 8.230 nan 0.000 0.444 106 K N 2.382 122.683 120.400 -0.164 0.000 2.097 106 K HA -0.091 4.230 4.320 0.001 0.000 0.206 106 K C 1.623 178.061 176.600 -0.269 0.000 1.049 106 K CA 1.345 57.435 56.287 -0.328 0.000 0.933 106 K CB -0.328 31.996 32.500 -0.292 0.000 0.717 106 K HN 0.595 nan 8.250 nan 0.000 0.442 107 G N 1.085 109.821 108.800 -0.106 0.000 2.442 107 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 107 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 107 G C 1.305 176.197 174.900 -0.014 0.000 1.141 107 G CA 0.805 45.886 45.100 -0.033 0.000 0.763 107 G HN 0.440 nan 8.290 nan 0.000 0.554 108 F N 0.954 120.796 119.950 -0.180 0.000 2.128 108 F HA 0.030 4.558 4.527 0.001 0.000 0.295 108 F C 2.618 178.376 175.800 -0.070 0.000 1.100 108 F CA 1.851 59.762 58.000 -0.148 0.000 1.260 108 F CB -0.365 38.507 39.000 -0.214 0.000 1.009 108 F HN 0.305 nan 8.300 nan 0.000 0.476 109 H N -0.349 118.683 119.070 -0.065 0.000 2.352 109 H HA -0.100 4.456 4.556 0.001 0.000 0.299 109 H C 2.412 177.711 175.328 -0.048 0.000 1.097 109 H CA 0.929 56.896 56.048 -0.135 0.000 1.311 109 H CB -0.349 29.274 29.762 -0.232 0.000 1.377 109 H HN 0.402 nan 8.280 nan 0.000 0.504 110 A N 0.957 123.836 122.820 0.097 0.000 1.883 110 A HA -0.186 4.135 4.320 0.001 0.000 0.217 110 A C 2.271 179.935 177.584 0.134 0.000 1.186 110 A CA 1.511 53.709 52.037 0.268 0.000 0.624 110 A CB -0.743 18.411 19.000 0.256 0.000 0.822 110 A HN 0.303 nan 8.150 nan 0.000 0.444 111 L N -0.455 120.760 121.223 -0.013 0.000 2.012 111 L HA -0.208 4.132 4.340 0.001 0.000 0.210 111 L C 2.527 179.403 176.870 0.010 0.000 1.073 111 L CA 2.204 57.018 54.840 -0.043 0.000 0.748 111 L CB -0.570 41.406 42.059 -0.138 0.000 0.891 111 L HN 0.385 nan 8.230 nan 0.000 0.431 112 Q N -0.558 119.143 119.800 -0.166 0.000 2.119 112 Q HA -0.050 4.290 4.340 0.001 0.000 0.201 112 Q C 2.336 178.380 176.000 0.073 0.000 0.972 112 Q CA 1.516 57.260 55.803 -0.098 0.000 0.847 112 Q CB -0.920 27.657 28.738 -0.268 0.000 0.903 112 Q HN 0.617 nan 8.270 nan 0.000 0.433 113 A N 0.536 123.429 122.820 0.122 0.000 1.877 113 A HA -0.222 4.099 4.320 0.001 0.000 0.216 113 A C 2.053 179.725 177.584 0.146 0.000 1.186 113 A CA 1.454 53.578 52.037 0.144 0.000 0.620 113 A CB -1.077 18.037 19.000 0.190 0.000 0.822 113 A HN 0.449 nan 8.150 nan 0.000 0.443 114 Y N 0.972 121.312 120.300 0.066 0.000 2.139 114 Y HA -0.313 4.237 4.550 0.001 0.000 0.282 114 Y C 2.317 178.288 175.900 0.117 0.000 1.179 114 Y CA 2.323 60.464 58.100 0.068 0.000 1.161 114 Y CB -0.284 38.192 38.460 0.026 0.000 0.970 114 Y HN 0.270 nan 8.280 nan 0.000 0.511 115 R N -0.471 120.020 120.500 -0.016 0.000 2.148 115 R HA -0.125 4.216 4.340 0.001 0.000 0.227 115 R C 1.831 178.139 176.300 0.014 0.000 1.103 115 R CA 1.360 57.413 56.100 -0.079 0.000 0.983 115 R CB -0.314 30.063 30.300 0.129 0.000 0.874 115 R HN 0.363 nan 8.270 nan 0.000 0.451 116 I N 0.247 120.846 120.570 0.047 0.000 2.162 116 I HA -0.078 4.093 4.170 0.001 0.000 0.238 116 I C 2.591 178.813 176.117 0.175 0.000 1.076 116 I CA 1.357 62.723 61.300 0.110 0.000 1.353 116 I CB -1.668 36.364 38.000 0.053 0.000 1.063 116 I HN 0.173 nan 8.210 nan 0.000 0.408 117 G N -0.337 108.509 108.800 0.077 0.000 2.529 117 G HA2 -0.387 3.574 3.960 0.001 0.000 0.219 117 G HA3 -0.387 3.574 3.960 0.001 0.000 0.219 117 G C 1.764 176.715 174.900 0.086 0.000 1.177 117 G CA 1.683 46.831 45.100 0.080 0.000 0.773 117 G HN 0.491 nan 8.290 nan 0.000 0.573 118 H N -1.014 117.927 119.070 -0.216 0.000 2.319 118 H HA -0.159 4.398 4.556 0.001 0.000 0.299 118 H C 2.169 177.542 175.328 0.074 0.000 1.092 118 H CA 2.256 58.179 56.048 -0.209 0.000 1.302 118 H CB -0.391 29.004 29.762 -0.613 0.000 1.373 118 H HN 0.508 nan 8.280 nan 0.000 0.497 119 W N 0.767 122.045 121.300 -0.037 0.000 2.378 119 W HA -0.154 4.506 4.660 0.001 0.000 0.313 119 W C 1.952 178.462 176.519 -0.016 0.000 1.197 119 W CA 1.679 59.011 57.345 -0.021 0.000 1.304 119 W CB -0.589 28.884 29.460 0.021 0.000 1.148 119 W HN 0.224 nan 8.180 nan 0.000 0.494 120 L N -0.028 121.244 121.223 0.081 0.000 2.013 120 L HA -0.301 4.040 4.340 0.001 0.000 0.212 120 L C 2.551 179.312 176.870 -0.182 0.000 1.073 120 L CA 1.958 56.706 54.840 -0.153 0.000 0.753 120 L CB -1.255 40.851 42.059 0.078 0.000 0.890 120 L HN 0.328 nan 8.230 nan 0.000 0.432 121 W N 0.863 122.030 121.300 -0.221 0.000 2.402 121 W HA -0.147 4.513 4.660 0.001 0.000 0.286 121 W C 2.219 178.585 176.519 -0.255 0.000 1.221 121 W CA 1.489 58.715 57.345 -0.199 0.000 1.257 121 W CB -0.042 29.331 29.460 -0.145 0.000 1.120 121 W HN 0.155 nan 8.180 nan 0.000 0.551 122 A N 0.128 122.901 122.820 -0.079 0.000 2.239 122 A HA -0.120 4.200 4.320 0.001 0.000 0.209 122 A C 1.730 179.149 177.584 -0.274 0.000 1.171 122 A CA 0.948 52.890 52.037 -0.159 0.000 0.768 122 A CB -0.430 18.443 19.000 -0.211 0.000 0.790 122 A HN 0.492 nan 8.150 nan 0.000 0.478 123 Q N -1.296 118.276 119.800 -0.380 0.000 2.171 123 Q HA 0.064 4.405 4.340 0.001 0.000 0.218 123 Q C -0.619 175.181 176.000 -0.333 0.000 0.822 123 Q CA -0.066 55.489 55.803 -0.414 0.000 0.987 123 Q CB 0.647 28.997 28.738 -0.648 0.000 1.144 123 Q HN 0.499 nan 8.270 nan 0.000 0.494 124 D N 1.296 121.487 120.400 -0.349 0.000 2.837 124 D HA -0.190 4.451 4.640 0.001 0.000 0.230 124 D C -0.168 175.945 176.300 -0.313 0.000 1.152 124 D CA 0.845 54.636 54.000 -0.349 0.000 0.736 124 D CB -0.541 40.106 40.800 -0.255 0.000 1.084 124 D HN 0.217 nan 8.370 nan 0.000 0.429 125 R N 0.570 120.878 120.500 -0.320 0.000 3.472 125 R HA 0.184 4.525 4.340 0.001 0.000 0.322 125 R C 1.312 177.485 176.300 -0.211 0.000 1.330 125 R CA -0.411 55.547 56.100 -0.237 0.000 1.387 125 R CB 0.191 30.361 30.300 -0.217 0.000 1.446 125 R HN 0.038 nan 8.270 nan 0.000 0.628 126 K N -0.228 119.987 120.400 -0.309 0.000 2.167 126 K HA 0.028 4.349 4.320 0.001 0.000 0.203 126 K C 1.826 178.361 176.600 -0.109 0.000 1.052 126 K CA 1.029 57.115 56.287 -0.335 0.000 0.956 126 K CB 0.226 32.258 32.500 -0.779 0.000 0.735 126 K HN 0.305 nan 8.250 nan 0.000 0.451 127 A N 1.597 124.353 122.820 -0.107 0.000 1.877 127 A HA -0.158 4.162 4.320 0.001 0.000 0.216 127 A C 2.107 179.702 177.584 0.018 0.000 1.186 127 A CA 1.183 53.197 52.037 -0.039 0.000 0.620 127 A CB -0.527 18.435 19.000 -0.062 0.000 0.822 127 A HN 0.200 nan 8.150 nan 0.000 0.443 128 L N -0.403 120.816 121.223 -0.006 0.000 2.083 128 L HA -0.054 4.287 4.340 0.001 0.000 0.209 128 L C 2.707 179.656 176.870 0.131 0.000 1.083 128 L CA 1.925 56.788 54.840 0.039 0.000 0.752 128 L CB -0.585 41.473 42.059 -0.001 0.000 0.899 128 L HN 0.362 nan 8.230 nan 0.000 0.433 129 A N -0.654 122.232 122.820 0.110 0.000 1.898 129 A HA -0.150 4.171 4.320 0.001 0.000 0.216 129 A C 2.113 179.780 177.584 0.138 0.000 1.181 129 A CA 1.626 53.757 52.037 0.157 0.000 0.620 129 A CB -0.665 18.492 19.000 0.261 0.000 0.819 129 A HN 0.356 nan 8.150 nan 0.000 0.442 130 I N -1.310 119.346 120.570 0.143 0.000 2.226 130 I HA -0.216 3.954 4.170 0.001 0.000 0.245 130 I C 2.330 178.496 176.117 0.081 0.000 1.100 130 I CA 1.328 62.684 61.300 0.093 0.000 1.374 130 I CB -1.498 36.565 38.000 0.105 0.000 1.057 130 I HN 0.610 nan 8.210 nan 0.000 0.413 131 Y N 1.400 121.700 120.300 0.001 0.000 2.181 131 Y HA -0.199 4.352 4.550 0.001 0.000 0.288 131 Y C 2.441 178.329 175.900 -0.020 0.000 1.146 131 Y CA 1.622 59.715 58.100 -0.012 0.000 1.164 131 Y CB -0.278 38.173 38.460 -0.014 0.000 0.982 131 Y HN 0.030 nan 8.280 nan 0.000 0.515 132 L N 0.477 121.729 121.223 0.049 0.000 2.017 132 L HA -0.267 4.074 4.340 0.001 0.000 0.208 132 L C 2.767 179.564 176.870 -0.122 0.000 1.073 132 L CA 1.977 56.782 54.840 -0.058 0.000 0.745 132 L CB -0.918 41.184 42.059 0.070 0.000 0.894 132 L HN 0.353 nan 8.230 nan 0.000 0.432 133 Q N 0.492 120.256 119.800 -0.061 0.000 2.112 133 Q HA -0.241 4.099 4.340 0.001 0.000 0.206 133 Q C 1.739 177.680 176.000 -0.098 0.000 0.987 133 Q CA 1.882 57.653 55.803 -0.055 0.000 0.858 133 Q CB -0.087 28.617 28.738 -0.056 0.000 0.905 133 Q HN 0.577 nan 8.270 nan 0.000 0.420 134 N N -0.345 118.271 118.700 -0.140 0.000 2.376 134 N HA -0.095 4.646 4.740 0.001 0.000 0.177 134 N C 1.770 177.144 175.510 -0.228 0.000 1.024 134 N CA 0.439 53.399 53.050 -0.150 0.000 0.893 134 N CB 0.036 38.452 38.487 -0.119 0.000 0.980 134 N HN 0.286 nan 8.380 nan 0.000 0.439 135 Q N 1.270 120.862 119.800 -0.347 0.000 2.084 135 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 135 Q C 2.156 177.930 176.000 -0.375 0.000 0.978 135 Q CA 0.880 56.451 55.803 -0.386 0.000 0.844 135 Q CB -0.266 28.178 28.738 -0.489 0.000 0.898 135 Q HN 0.140 nan 8.270 nan 0.000 0.426 136 V N 0.277 119.985 119.914 -0.345 0.000 2.407 136 V HA -0.218 3.903 4.120 0.001 0.000 0.248 136 V C 2.449 178.382 176.094 -0.268 0.000 1.055 136 V CA 1.952 64.004 62.300 -0.413 0.000 1.049 136 V CB -0.676 31.069 31.823 -0.130 0.000 0.662 136 V HN 0.324 nan 8.190 nan 0.000 0.455 137 S N -0.785 114.829 115.700 -0.144 0.000 2.406 137 S HA -0.119 4.351 4.470 0.001 0.000 0.228 137 S C 1.910 176.467 174.600 -0.071 0.000 1.020 137 S CA 1.523 59.687 58.200 -0.060 0.000 0.965 137 S CB -0.032 63.146 63.200 -0.037 0.000 0.798 137 S HN 0.330 nan 8.310 nan 0.000 0.488 138 V N 1.716 121.552 119.914 -0.131 0.000 2.283 138 V HA -0.012 4.109 4.120 0.001 0.000 0.243 138 V C 2.873 178.908 176.094 -0.098 0.000 1.039 138 V CA 1.716 63.954 62.300 -0.103 0.000 1.016 138 V CB -1.199 30.551 31.823 -0.122 0.000 0.650 138 V HN 0.586 nan 8.190 nan 0.000 0.449 139 A N -0.486 122.201 122.820 -0.221 0.000 1.897 139 A HA -0.089 4.232 4.320 0.001 0.000 0.215 139 A C 1.850 179.491 177.584 0.096 0.000 1.181 139 A CA 1.726 53.650 52.037 -0.189 0.000 0.620 139 A CB -0.442 18.277 19.000 -0.468 0.000 0.821 139 A HN 0.511 nan 8.150 nan 0.000 0.443 140 F N -1.353 118.620 119.950 0.038 0.000 2.717 140 F HA 0.372 4.899 4.527 0.001 0.000 0.295 140 F C 1.877 177.707 175.800 0.049 0.000 1.117 140 F CA -0.357 57.678 58.000 0.059 0.000 1.361 140 F CB -0.836 38.210 39.000 0.076 0.000 1.112 140 F HN 0.344 nan 8.300 nan 0.000 0.594 141 G N 1.237 110.145 108.800 0.179 0.000 2.179 141 G HA2 -0.230 3.730 3.960 0.001 0.000 0.257 141 G HA3 -0.230 3.730 3.960 0.001 0.000 0.257 141 G C -0.176 174.797 174.900 0.121 0.000 1.010 141 G CA 0.345 45.514 45.100 0.115 0.000 0.736 141 G HN 0.213 nan 8.290 nan 0.000 0.513 142 V N 0.355 120.364 119.914 0.159 0.000 2.459 142 V HA 0.600 4.721 4.120 0.001 0.000 0.295 142 V C -0.495 175.655 176.094 0.094 0.000 1.029 142 V CA -0.721 61.661 62.300 0.137 0.000 0.874 142 V CB 2.016 33.955 31.823 0.193 0.000 0.985 142 V HN 0.278 nan 8.190 nan 0.000 0.438 143 D N 4.961 125.400 120.400 0.065 0.000 2.446 143 D HA 0.413 5.054 4.640 0.001 0.000 0.251 143 D C -0.682 175.647 176.300 0.048 0.000 1.137 143 D CA -0.203 53.825 54.000 0.047 0.000 0.890 143 D CB 0.804 41.627 40.800 0.038 0.000 1.071 143 D HN 0.433 nan 8.370 nan 0.000 0.528 144 I N 3.867 124.476 120.570 0.065 0.000 2.359 144 I HA 0.107 4.277 4.170 0.001 0.000 0.284 144 I C 0.453 176.644 176.117 0.124 0.000 1.018 144 I CA -0.946 60.401 61.300 0.079 0.000 1.173 144 I CB 1.073 39.127 38.000 0.090 0.000 1.326 144 I HN 0.304 nan 8.210 nan 0.000 0.462 145 H N 9.608 128.666 119.070 -0.020 0.000 3.070 145 H HA 0.074 4.631 4.556 0.001 0.000 0.313 145 H C -1.695 173.603 175.328 -0.051 0.000 0.997 145 H CA -1.353 54.651 56.048 -0.072 0.000 1.438 145 H CB 1.421 31.083 29.762 -0.167 0.000 1.455 145 H HN 0.391 nan 8.280 nan 0.000 0.575 146 P HA -0.052 nan 4.420 nan 0.000 0.230 146 P C 0.720 177.979 177.300 -0.068 0.000 1.158 146 P CA 1.029 64.108 63.100 -0.034 0.000 0.769 146 P CB 0.151 31.788 31.700 -0.105 0.000 0.807 147 A N -0.210 122.517 122.820 -0.156 0.000 2.218 147 A HA 0.405 4.725 4.320 0.001 0.000 0.209 147 A C 1.371 178.913 177.584 -0.070 0.000 1.168 147 A CA 0.194 51.949 52.037 -0.470 0.000 0.804 147 A CB -0.791 17.674 19.000 -0.891 0.000 0.834 147 A HN 0.258 nan 8.150 nan 0.000 0.482 148 A N -0.056 122.795 122.820 0.052 0.000 2.507 148 A HA 0.440 4.761 4.320 0.001 0.000 0.235 148 A C 0.313 177.979 177.584 0.137 0.000 1.070 148 A CA 0.624 52.673 52.037 0.020 0.000 0.768 148 A CB -0.138 18.847 19.000 -0.025 0.000 1.011 148 A HN 0.253 nan 8.150 nan 0.000 0.502 149 T N 2.680 117.241 114.554 0.012 0.000 2.842 149 T HA 0.538 4.888 4.350 0.001 0.000 0.308 149 T C -0.415 174.231 174.700 -0.090 0.000 1.041 149 T CA 0.193 62.287 62.100 -0.010 0.000 0.964 149 T CB -0.156 68.738 68.868 0.044 0.000 0.972 149 T HN 0.423 nan 8.240 nan 0.000 0.460 150 I N 2.588 123.074 120.570 -0.140 0.000 2.447 150 I HA 0.479 4.650 4.170 0.001 0.000 0.287 150 I C 1.108 177.173 176.117 -0.087 0.000 1.023 150 I CA -0.894 60.279 61.300 -0.211 0.000 1.083 150 I CB 1.875 39.539 38.000 -0.560 0.000 1.245 150 I HN 0.668 nan 8.210 nan 0.000 0.434 151 G N 4.451 113.221 108.800 -0.051 0.000 2.468 151 G HA2 0.383 4.344 3.960 0.001 0.000 0.264 151 G HA3 0.383 4.344 3.960 0.001 0.000 0.264 151 G C -0.083 174.830 174.900 0.022 0.000 1.460 151 G CA -0.188 44.916 45.100 0.007 0.000 1.060 151 G HN 0.801 nan 8.290 nan 0.000 0.543 152 C N -4.491 114.839 119.300 0.049 0.000 2.871 152 C HA 0.876 5.336 4.460 0.001 0.000 0.351 152 C C 1.169 176.181 174.990 0.037 0.000 1.338 152 C CA 0.051 59.098 59.018 0.048 0.000 1.686 152 C CB 0.827 28.609 27.740 0.070 0.000 2.135 152 C HN 2.307 nan 8.230 nan 0.000 0.476 153 G N 0.656 109.481 108.800 0.041 0.000 2.272 153 G HA2 -0.180 3.781 3.960 0.001 0.000 0.280 153 G HA3 -0.180 3.781 3.960 0.001 0.000 0.280 153 G C -0.534 174.383 174.900 0.028 0.000 1.067 153 G CA 0.476 45.599 45.100 0.039 0.000 0.902 153 G HN 0.923 nan 8.290 nan 0.000 0.500 154 I N -0.106 120.481 120.570 0.029 0.000 2.441 154 I HA 0.646 4.817 4.170 0.001 0.000 0.295 154 I C 0.440 176.572 176.117 0.026 0.000 0.994 154 I CA -0.976 60.329 61.300 0.009 0.000 1.144 154 I CB 1.885 39.872 38.000 -0.022 0.000 1.314 154 I HN 0.297 nan 8.210 nan 0.000 0.445 155 M N 7.473 127.079 119.600 0.010 0.000 2.311 155 M HA 0.545 5.025 4.480 0.001 0.000 0.325 155 M C -1.966 174.334 176.300 -0.002 0.000 1.061 155 M CA -0.455 54.852 55.300 0.011 0.000 0.957 155 M CB 1.416 34.014 32.600 -0.004 0.000 1.646 155 M HN 0.460 nan 8.290 nan 0.000 0.434 156 L N 4.439 125.663 121.223 0.002 0.000 2.384 156 L HA 0.405 4.745 4.340 0.001 0.000 0.261 156 L C -1.031 175.831 176.870 -0.013 0.000 1.024 156 L CA -0.713 54.126 54.840 -0.002 0.000 0.899 156 L CB 1.030 43.088 42.059 -0.001 0.000 1.243 156 L HN 0.692 nan 8.230 nan 0.000 0.449 157 D N 2.327 122.715 120.400 -0.020 0.000 2.249 157 D HA 0.221 4.862 4.640 0.001 0.000 0.246 157 D C 0.942 177.220 176.300 -0.036 0.000 1.114 157 D CA 0.505 54.443 54.000 -0.103 0.000 0.854 157 D CB 0.552 41.283 40.800 -0.115 0.000 1.132 157 D HN 0.487 nan 8.370 nan 0.000 0.461 158 H N 3.407 122.480 119.070 0.005 0.000 4.919 158 H HA -0.379 4.177 4.556 0.001 0.000 0.068 158 H C 1.435 176.773 175.328 0.016 0.000 0.578 158 H CA 2.139 58.193 56.048 0.010 0.000 1.013 158 H CB -1.532 28.237 29.762 0.011 0.000 0.454 158 H HN 0.696 nan 8.280 nan 0.000 0.774 159 A N -0.544 122.356 122.820 0.134 0.000 4.109 159 A HA -0.295 4.025 4.320 0.001 0.000 0.250 159 A C 1.083 178.722 177.584 0.092 0.000 0.772 159 A CA 2.346 54.433 52.037 0.084 0.000 1.320 159 A CB -2.443 16.588 19.000 0.052 0.000 1.076 159 A HN 0.752 nan 8.150 nan 0.000 0.723 160 T N 0.339 114.955 114.554 0.103 0.000 2.849 160 T HA 0.434 4.785 4.350 0.001 0.000 0.289 160 T C 1.881 176.622 174.700 0.069 0.000 1.010 160 T CA 1.855 64.008 62.100 0.089 0.000 1.161 160 T CB 0.370 69.284 68.868 0.076 0.000 0.989 160 T HN 2.357 nan 8.240 nan 0.000 0.523 161 G N 3.237 112.076 108.800 0.066 0.000 2.176 161 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 161 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 161 G C 0.312 175.239 174.900 0.046 0.000 0.979 161 G CA -0.307 44.823 45.100 0.050 0.000 0.641 161 G HN 0.753 nan 8.290 nan 0.000 0.530 162 I N 0.886 121.487 120.570 0.051 0.000 2.775 162 I HA 0.266 4.436 4.170 0.001 0.000 0.290 162 I C 0.448 176.586 176.117 0.036 0.000 1.203 162 I CA 0.432 61.755 61.300 0.038 0.000 1.433 162 I CB 1.009 39.030 38.000 0.035 0.000 1.354 162 I HN -0.065 nan 8.210 nan 0.000 0.579 163 V N 8.263 128.193 119.914 0.026 0.000 2.569 163 V HA 0.440 4.561 4.120 0.001 0.000 0.301 163 V C -0.292 175.810 176.094 0.013 0.000 1.044 163 V CA -0.393 61.923 62.300 0.028 0.000 0.874 163 V CB 1.979 33.825 31.823 0.038 0.000 1.002 163 V HN 0.431 nan 8.190 nan 0.000 0.424 164 I N 4.351 124.919 120.570 -0.005 0.000 2.476 164 I HA 0.519 4.690 4.170 0.001 0.000 0.281 164 I C 0.875 176.935 176.117 -0.095 0.000 1.040 164 I CA -0.289 60.983 61.300 -0.048 0.000 1.094 164 I CB 1.836 39.782 38.000 -0.089 0.000 1.219 164 I HN 0.702 nan 8.210 nan 0.000 0.450 165 G N 3.329 112.015 108.800 -0.190 0.000 2.616 165 G HA2 0.087 4.047 3.960 0.001 0.000 0.268 165 G HA3 0.087 4.047 3.960 0.001 0.000 0.268 165 G C 0.657 175.016 174.900 -0.901 0.000 1.213 165 G CA -0.203 44.582 45.100 -0.525 0.000 0.926 165 G HN 0.748 nan 8.290 nan 0.000 0.523 166 E N -1.186 118.404 120.200 -1.017 0.000 2.058 166 E HA -0.190 4.160 4.350 0.001 0.000 0.194 166 E C 2.213 178.444 176.600 -0.616 0.000 0.997 166 E CA 1.775 57.581 56.400 -0.991 0.000 0.801 166 E CB -0.093 29.082 29.700 -0.876 0.000 0.746 166 E HN 0.515 nan 8.360 nan 0.000 0.450 167 T N -1.888 112.405 114.554 -0.435 0.000 3.206 167 T HA 0.496 4.847 4.350 0.001 0.000 0.253 167 T C 0.222 174.880 174.700 -0.069 0.000 1.042 167 T CA 0.028 62.060 62.100 -0.113 0.000 0.931 167 T CB 0.499 69.418 68.868 0.086 0.000 1.029 167 T HN 0.236 nan 8.240 nan 0.000 0.564 168 A N 0.967 123.675 122.820 -0.186 0.000 2.407 168 A HA 0.621 4.942 4.320 0.001 0.000 0.248 168 A C -0.101 177.440 177.584 -0.072 0.000 1.082 168 A CA -0.457 51.533 52.037 -0.078 0.000 0.785 168 A CB 0.483 19.416 19.000 -0.112 0.000 1.020 168 A HN 0.469 nan 8.150 nan 0.000 0.489 169 V N 3.120 123.007 119.914 -0.045 0.000 2.409 169 V HA 0.364 4.485 4.120 0.001 0.000 0.290 169 V C -0.573 175.488 176.094 -0.057 0.000 1.017 169 V CA -0.462 61.810 62.300 -0.047 0.000 0.841 169 V CB 1.411 33.221 31.823 -0.023 0.000 1.003 169 V HN 0.634 nan 8.190 nan 0.000 0.426 170 V N 4.557 124.422 119.914 -0.083 0.000 2.384 170 V HA 0.443 4.564 4.120 0.001 0.000 0.287 170 V C 0.303 176.358 176.094 -0.064 0.000 1.020 170 V CA -0.617 61.635 62.300 -0.079 0.000 0.850 170 V CB 1.470 33.227 31.823 -0.110 0.000 0.987 170 V HN 0.875 nan 8.190 nan 0.000 0.436 171 E N 2.543 122.716 120.200 -0.043 0.000 2.359 171 E HA 0.284 4.635 4.350 0.001 0.000 0.255 171 E C -0.286 176.302 176.600 -0.021 0.000 1.191 171 E CA -0.828 55.556 56.400 -0.027 0.000 0.952 171 E CB 0.581 30.269 29.700 -0.021 0.000 1.152 171 E HN 0.602 nan 8.360 nan 0.000 0.496 172 N N 1.851 120.549 118.700 -0.004 0.000 2.344 172 N HA -0.058 4.682 4.740 0.001 0.000 0.236 172 N C -0.843 174.669 175.510 0.002 0.000 1.279 172 N CA 0.564 53.619 53.050 0.007 0.000 0.882 172 N CB 0.046 38.547 38.487 0.023 0.000 1.110 172 N HN 0.376 nan 8.380 nan 0.000 0.436 173 D N -0.923 119.482 120.400 0.008 0.000 2.737 173 D HA -0.149 4.492 4.640 0.001 0.000 0.238 173 D C -0.982 175.316 176.300 -0.003 0.000 1.157 173 D CA 0.529 54.533 54.000 0.007 0.000 0.694 173 D CB -1.009 39.798 40.800 0.013 0.000 1.021 173 D HN 0.050 nan 8.370 nan 0.000 0.420 174 V N 0.180 120.088 119.914 -0.010 0.000 2.715 174 V HA 0.596 4.717 4.120 0.001 0.000 0.310 174 V C 0.377 176.461 176.094 -0.015 0.000 1.054 174 V CA -0.532 61.758 62.300 -0.018 0.000 0.928 174 V CB 2.476 34.281 31.823 -0.030 0.000 1.007 174 V HN 0.177 nan 8.190 nan 0.000 0.437 175 S N 4.199 119.891 115.700 -0.014 0.000 2.561 175 S HA 0.743 5.213 4.470 0.001 0.000 0.303 175 S C -0.758 173.837 174.600 -0.009 0.000 1.110 175 S CA -0.347 57.847 58.200 -0.010 0.000 1.034 175 S CB 1.068 64.264 63.200 -0.007 0.000 1.010 175 S HN 0.502 nan 8.310 nan 0.000 0.482 176 I N 3.589 124.155 120.570 -0.007 0.000 2.533 176 I HA 0.379 4.550 4.170 0.001 0.000 0.290 176 I C -0.700 175.427 176.117 0.016 0.000 1.056 176 I CA -0.788 60.511 61.300 -0.002 0.000 1.057 176 I CB 1.359 39.351 38.000 -0.013 0.000 1.240 176 I HN 0.249 nan 8.210 nan 0.000 0.423 177 L N 4.547 125.789 121.223 0.031 0.000 2.448 177 L HA 0.322 4.662 4.340 0.001 0.000 0.258 177 L C 0.569 177.478 176.870 0.066 0.000 1.104 177 L CA -0.407 54.471 54.840 0.064 0.000 0.800 177 L CB 0.878 42.979 42.059 0.070 0.000 1.241 177 L HN 0.686 nan 8.230 nan 0.000 0.472 178 Q N -0.219 119.641 119.800 0.100 0.000 2.539 178 Q HA -0.115 4.226 4.340 0.001 0.000 0.268 178 Q C 0.475 176.503 176.000 0.047 0.000 1.109 178 Q CA 0.552 56.404 55.803 0.081 0.000 0.968 178 Q CB -0.038 28.752 28.738 0.087 0.000 1.309 178 Q HN 0.643 nan 8.270 nan 0.000 0.497 179 S N -1.172 114.553 115.700 0.041 0.000 3.473 179 S HA -0.129 4.342 4.470 0.001 0.000 0.339 179 S C -0.288 174.326 174.600 0.023 0.000 1.148 179 S CA 0.665 58.883 58.200 0.029 0.000 0.969 179 S CB -1.109 62.105 63.200 0.022 0.000 0.936 179 S HN 0.469 nan 8.310 nan 0.000 0.530 180 V N 1.707 121.635 119.914 0.023 0.000 2.439 180 V HA 0.475 4.596 4.120 0.001 0.000 0.282 180 V C 0.636 176.738 176.094 0.013 0.000 1.039 180 V CA -0.209 62.099 62.300 0.014 0.000 0.913 180 V CB 1.889 33.717 31.823 0.009 0.000 0.983 180 V HN 0.377 nan 8.190 nan 0.000 0.460 181 T N 6.509 121.070 114.554 0.011 0.000 2.770 181 T HA 0.454 4.805 4.350 0.001 0.000 0.283 181 T C -0.423 174.288 174.700 0.019 0.000 0.988 181 T CA -0.310 61.801 62.100 0.019 0.000 0.957 181 T CB 0.862 69.743 68.868 0.022 0.000 0.930 181 T HN 0.215 nan 8.240 nan 0.000 0.443 182 L N 4.482 125.720 121.223 0.026 0.000 2.475 182 L HA 0.483 4.823 4.340 0.001 0.000 0.253 182 L C 0.942 177.889 176.870 0.128 0.000 1.137 182 L CA -0.097 54.768 54.840 0.042 0.000 1.058 182 L CB -0.033 42.030 42.059 0.006 0.000 1.382 182 L HN 0.758 nan 8.230 nan 0.000 0.416 183 G N -0.343 108.531 108.800 0.124 0.000 2.552 183 G HA2 0.696 4.656 3.960 0.001 0.000 0.324 183 G HA3 0.696 4.656 3.960 0.001 0.000 0.324 183 G C -0.092 174.805 174.900 -0.005 0.000 1.217 183 G CA -0.266 44.934 45.100 0.167 0.000 0.989 183 G HN 0.508 nan 8.290 nan 0.000 0.490 184 G N -1.850 106.786 108.800 -0.273 0.000 2.613 184 G HA2 0.578 4.538 3.960 0.001 0.000 0.303 184 G HA3 0.578 4.538 3.960 0.001 0.000 0.303 184 G C -0.679 174.052 174.900 -0.281 0.000 1.312 184 G CA -0.145 44.538 45.100 -0.695 0.000 1.036 184 G HN 0.775 nan 8.290 nan 0.000 0.513 185 T N -2.256 112.151 114.554 -0.246 0.000 2.883 185 T HA 0.692 5.043 4.350 0.001 0.000 0.296 185 T C 0.083 174.721 174.700 -0.104 0.000 1.117 185 T CA 1.199 63.222 62.100 -0.127 0.000 1.006 185 T CB 1.051 69.861 68.868 -0.096 0.000 1.191 185 T HN 2.410 nan 8.240 nan 0.000 0.508 186 G N 2.000 110.764 108.800 -0.061 0.000 2.712 186 G HA2 -0.053 3.907 3.960 0.001 0.000 0.683 186 G HA3 -0.053 3.907 3.960 0.001 0.000 0.683 186 G C -0.237 174.648 174.900 -0.025 0.000 1.320 186 G CA 0.132 45.209 45.100 -0.040 0.000 0.847 186 G HN 1.099 nan 8.290 nan 0.000 0.553 187 K N -1.171 119.223 120.400 -0.011 0.000 2.618 187 K HA 0.585 4.905 4.320 0.001 0.000 0.207 187 K C 0.235 176.840 176.600 0.008 0.000 1.058 187 K CA 0.021 56.310 56.287 0.002 0.000 1.086 187 K CB 0.934 33.437 32.500 0.005 0.000 0.827 187 K HN 0.524 nan 8.250 nan 0.000 0.481 188 T N 0.659 115.215 114.554 0.004 0.000 2.909 188 T HA 0.260 4.611 4.350 0.001 0.000 0.299 188 T C -0.775 173.935 174.700 0.015 0.000 1.073 188 T CA -0.654 61.453 62.100 0.011 0.000 0.999 188 T CB 1.832 70.703 68.868 0.005 0.000 1.098 188 T HN 0.402 nan 8.240 nan 0.000 0.477 189 S N 1.756 117.472 115.700 0.027 0.000 2.608 189 S HA 0.783 5.253 4.470 0.001 0.000 0.261 189 S C 0.678 175.296 174.600 0.029 0.000 1.314 189 S CA 0.467 58.690 58.200 0.037 0.000 0.992 189 S CB 0.429 63.658 63.200 0.049 0.000 0.935 189 S HN 1.714 nan 8.310 nan 0.000 0.564 190 G N 0.695 109.517 108.800 0.036 0.000 2.498 190 G HA2 -0.005 3.955 3.960 0.001 0.000 0.651 190 G HA3 -0.005 3.955 3.960 0.001 0.000 0.651 190 G C -1.517 173.402 174.900 0.033 0.000 1.284 190 G CA -0.523 44.594 45.100 0.030 0.000 0.950 190 G HN 0.860 nan 8.290 nan 0.000 0.511 191 D N 1.196 121.611 120.400 0.026 0.000 2.389 191 D HA 0.416 5.057 4.640 0.001 0.000 0.263 191 D C 1.560 177.863 176.300 0.005 0.000 1.255 191 D CA 0.552 54.570 54.000 0.030 0.000 0.914 191 D CB 0.237 41.048 40.800 0.019 0.000 1.116 191 D HN 0.659 nan 8.370 nan 0.000 0.502 192 R N 1.289 121.788 120.500 -0.001 0.000 2.504 192 R HA 0.156 4.496 4.340 0.001 0.000 0.396 192 R C -0.113 176.004 176.300 -0.306 0.000 0.896 192 R CA -0.475 55.541 56.100 -0.139 0.000 1.152 192 R CB 0.336 30.527 30.300 -0.182 0.000 1.681 192 R HN 0.304 nan 8.270 nan 0.000 0.537 193 H N 1.170 120.216 119.070 -0.040 0.000 2.771 193 H HA 0.455 5.011 4.556 0.001 0.000 0.367 193 H C -2.679 172.626 175.328 -0.040 0.000 1.172 193 H CA -2.255 53.767 56.048 -0.043 0.000 1.186 193 H CB 2.313 32.040 29.762 -0.058 0.000 1.790 193 H HN -0.146 nan 8.280 nan 0.000 0.556 194 P HA 0.034 nan 4.420 nan 0.000 0.271 194 P C -0.594 176.714 177.300 0.014 0.000 1.216 194 P CA -0.326 62.791 63.100 0.027 0.000 0.776 194 P CB 0.728 32.436 31.700 0.013 0.000 0.881 195 K N 3.692 124.090 120.400 -0.002 0.000 2.263 195 K HA 0.417 4.737 4.320 0.001 0.000 0.272 195 K C -0.287 176.299 176.600 -0.024 0.000 1.033 195 K CA -0.447 55.833 56.287 -0.013 0.000 0.884 195 K CB 0.832 33.325 32.500 -0.011 0.000 1.107 195 K HN 0.356 nan 8.250 nan 0.000 0.460 196 I N 4.256 124.807 120.570 -0.031 0.000 2.330 196 I HA 0.275 4.446 4.170 0.001 0.000 0.289 196 I C 0.601 176.694 176.117 -0.040 0.000 1.001 196 I CA -0.806 60.471 61.300 -0.038 0.000 1.193 196 I CB 0.677 38.652 38.000 -0.041 0.000 1.345 196 I HN 0.219 nan 8.210 nan 0.000 0.461 197 R N 3.200 123.673 120.500 -0.045 0.000 2.577 197 R HA 0.237 4.578 4.340 0.001 0.000 0.269 197 R C 0.136 176.409 176.300 -0.046 0.000 1.084 197 R CA -0.898 55.174 56.100 -0.046 0.000 1.163 197 R CB 0.452 30.718 30.300 -0.057 0.000 1.100 197 R HN 0.531 nan 8.270 nan 0.000 0.547 198 E N -0.093 120.085 120.200 -0.035 0.000 2.708 198 E HA 0.006 4.357 4.350 0.001 0.000 0.260 198 E C 0.684 177.264 176.600 -0.034 0.000 0.937 198 E CA 1.682 58.067 56.400 -0.025 0.000 0.953 198 E CB 0.061 29.754 29.700 -0.011 0.000 0.915 198 E HN 0.729 nan 8.360 nan 0.000 0.487 199 G N 2.305 111.093 108.800 -0.021 0.000 2.213 199 G HA2 -0.265 3.696 3.960 0.001 0.000 0.236 199 G HA3 -0.265 3.696 3.960 0.001 0.000 0.236 199 G C 0.213 175.100 174.900 -0.021 0.000 0.991 199 G CA -0.014 45.078 45.100 -0.014 0.000 0.629 199 G HN 0.548 nan 8.290 nan 0.000 0.517 200 V N 2.548 122.441 119.914 -0.035 0.000 2.740 200 V HA 0.492 4.613 4.120 0.001 0.000 0.303 200 V C 0.907 176.988 176.094 -0.022 0.000 1.054 200 V CA 0.677 62.956 62.300 -0.035 0.000 1.106 200 V CB 1.651 33.448 31.823 -0.043 0.000 0.957 200 V HN 0.505 nan 8.190 nan 0.000 0.486 201 M N 5.949 125.539 119.600 -0.016 0.000 2.436 201 M HA 0.584 5.065 4.480 0.001 0.000 0.331 201 M C -1.338 174.953 176.300 -0.015 0.000 1.135 201 M CA -0.497 54.797 55.300 -0.011 0.000 0.987 201 M CB 1.444 34.043 32.600 -0.003 0.000 1.687 201 M HN 0.504 nan 8.290 nan 0.000 0.445 202 I N 3.955 124.518 120.570 -0.012 0.000 2.411 202 I HA 0.375 4.545 4.170 0.001 0.000 0.284 202 I C 0.655 176.772 176.117 0.000 0.000 1.012 202 I CA -0.826 60.465 61.300 -0.014 0.000 1.119 202 I CB 1.667 39.656 38.000 -0.018 0.000 1.261 202 I HN 0.816 nan 8.210 nan 0.000 0.448 203 G N 4.162 112.964 108.800 0.003 0.000 2.594 203 G HA2 0.452 4.412 3.960 0.001 0.000 0.243 203 G HA3 0.452 4.412 3.960 0.001 0.000 0.243 203 G C 0.269 175.185 174.900 0.027 0.000 1.229 203 G CA -0.358 44.758 45.100 0.027 0.000 0.843 203 G HN 0.790 nan 8.290 nan 0.000 0.578 204 A N -0.274 122.570 122.820 0.040 0.000 2.531 204 A HA 0.516 4.837 4.320 0.001 0.000 0.236 204 A C 1.710 179.311 177.584 0.028 0.000 1.062 204 A CA 1.304 53.361 52.037 0.034 0.000 0.760 204 A CB -0.262 18.756 19.000 0.030 0.000 0.995 204 A HN 2.600 nan 8.150 nan 0.000 0.501 205 G N 0.551 109.363 108.800 0.021 0.000 2.253 205 G HA2 0.115 4.075 3.960 0.001 0.000 0.251 205 G HA3 0.115 4.075 3.960 0.001 0.000 0.251 205 G C 0.764 175.669 174.900 0.008 0.000 0.998 205 G CA 0.586 45.696 45.100 0.016 0.000 0.621 205 G HN 2.324 nan 8.290 nan 0.000 0.524 206 A N 0.362 123.183 122.820 0.000 0.000 2.531 206 A HA 0.495 4.815 4.320 0.001 0.000 0.236 206 A C 0.444 178.022 177.584 -0.010 0.000 1.062 206 A CA 0.800 52.828 52.037 -0.015 0.000 0.760 206 A CB 0.278 19.262 19.000 -0.027 0.000 0.995 206 A HN 0.315 nan 8.150 nan 0.000 0.501 207 K N 2.525 122.916 120.400 -0.016 0.000 2.483 207 K HA 0.493 4.814 4.320 0.001 0.000 0.256 207 K C -1.242 175.347 176.600 -0.017 0.000 0.961 207 K CA 0.077 56.358 56.287 -0.010 0.000 0.873 207 K CB 1.383 33.879 32.500 -0.007 0.000 1.107 207 K HN 0.600 nan 8.250 nan 0.000 0.432 208 I N 4.837 125.400 120.570 -0.012 0.000 2.390 208 I HA 0.356 4.527 4.170 0.001 0.000 0.283 208 I C -0.450 175.660 176.117 -0.012 0.000 1.016 208 I CA -0.754 60.536 61.300 -0.017 0.000 1.151 208 I CB 0.873 38.862 38.000 -0.018 0.000 1.293 208 I HN 0.247 nan 8.210 nan 0.000 0.458 209 L N 6.208 127.416 121.223 -0.025 0.000 2.333 209 L HA 0.919 5.260 4.340 0.001 0.000 0.280 209 L C 0.371 177.207 176.870 -0.057 0.000 1.004 209 L CA -0.527 54.288 54.840 -0.043 0.000 0.820 209 L CB 1.759 43.792 42.059 -0.042 0.000 1.247 209 L HN 0.843 nan 8.230 nan 0.000 0.416 210 G N 2.172 110.918 108.800 -0.090 0.000 2.497 210 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 210 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 210 G C -0.849 174.010 174.900 -0.067 0.000 1.288 210 G CA -0.882 44.161 45.100 -0.095 0.000 0.899 210 G HN 0.698 nan 8.290 nan 0.000 0.608 211 N N 0.357 119.022 118.700 -0.059 0.000 2.892 211 N HA 0.334 5.075 4.740 0.001 0.000 0.300 211 N C 0.556 176.054 175.510 -0.020 0.000 1.211 211 N CA 0.446 53.481 53.050 -0.026 0.000 1.158 211 N CB -0.910 37.565 38.487 -0.020 0.000 1.455 211 N HN 0.919 nan 8.380 nan 0.000 0.524 212 I N -2.312 118.247 120.570 -0.019 0.000 3.002 212 I HA 0.641 4.812 4.170 0.001 0.000 0.310 212 I C -0.355 175.751 176.117 -0.017 0.000 1.087 212 I CA -1.227 60.062 61.300 -0.019 0.000 1.017 212 I CB 2.080 40.065 38.000 -0.024 0.000 1.226 212 I HN 0.127 nan 8.210 nan 0.000 0.443 213 E N 2.883 123.071 120.200 -0.020 0.000 2.207 213 E HA 0.620 4.971 4.350 0.001 0.000 0.270 213 E C -1.803 174.779 176.600 -0.030 0.000 0.927 213 E CA -0.837 55.549 56.400 -0.023 0.000 0.799 213 E CB 2.311 31.999 29.700 -0.021 0.000 1.172 213 E HN 0.563 nan 8.360 nan 0.000 0.404 214 V N 4.025 123.917 119.914 -0.036 0.000 2.326 214 V HA 0.431 4.552 4.120 0.001 0.000 0.281 214 V C 0.733 176.790 176.094 -0.060 0.000 1.015 214 V CA -0.334 61.938 62.300 -0.046 0.000 0.823 214 V CB 1.028 32.823 31.823 -0.046 0.000 1.009 214 V HN 0.850 nan 8.190 nan 0.000 0.436 215 G N 4.556 113.312 108.800 -0.072 0.000 2.732 215 G HA2 0.171 4.132 3.960 0.001 0.000 0.244 215 G HA3 0.171 4.132 3.960 0.001 0.000 0.244 215 G C 0.187 174.990 174.900 -0.161 0.000 1.226 215 G CA -0.560 44.477 45.100 -0.104 0.000 0.860 215 G HN 0.753 nan 8.290 nan 0.000 0.583 216 R N -0.090 120.285 120.500 -0.209 0.000 2.640 216 R HA 0.307 4.648 4.340 0.001 0.000 0.270 216 R C 1.377 177.407 176.300 -0.451 0.000 1.024 216 R CA 0.646 56.592 56.100 -0.256 0.000 1.085 216 R CB 0.011 30.189 30.300 -0.204 0.000 0.963 216 R HN 1.155 nan 8.270 nan 0.000 0.426 217 G N 0.745 109.404 108.800 -0.235 0.000 2.180 217 G HA2 -0.359 3.602 3.960 0.001 0.000 0.263 217 G HA3 -0.359 3.602 3.960 0.001 0.000 0.263 217 G C 0.314 175.158 174.900 -0.093 0.000 0.989 217 G CA 0.340 45.362 45.100 -0.130 0.000 0.692 217 G HN 0.928 nan 8.290 nan 0.000 0.526 218 A N -0.486 122.261 122.820 -0.122 0.000 2.351 218 A HA 0.680 5.000 4.320 0.001 0.000 0.257 218 A C 0.484 178.049 177.584 -0.033 0.000 1.087 218 A CA 0.840 52.837 52.037 -0.066 0.000 0.798 218 A CB 0.595 19.549 19.000 -0.075 0.000 1.033 218 A HN 0.915 nan 8.150 nan 0.000 0.488 219 K N 1.237 121.627 120.400 -0.017 0.000 2.259 219 K HA 0.710 5.031 4.320 0.001 0.000 0.252 219 K C -1.569 175.005 176.600 -0.043 0.000 0.936 219 K CA -0.452 55.827 56.287 -0.014 0.000 0.810 219 K CB 1.113 33.623 32.500 0.016 0.000 1.143 219 K HN 0.593 nan 8.250 nan 0.000 0.427 220 I N 3.539 124.076 120.570 -0.055 0.000 2.439 220 I HA 0.275 4.445 4.170 0.001 0.000 0.283 220 I C 0.456 176.499 176.117 -0.124 0.000 1.023 220 I CA -0.941 60.300 61.300 -0.098 0.000 1.100 220 I CB 1.825 39.779 38.000 -0.076 0.000 1.238 220 I HN 0.891 nan 8.210 nan 0.000 0.445 221 G N 4.347 112.983 108.800 -0.272 0.000 2.630 221 G HA2 0.368 4.328 3.960 0.001 0.000 0.236 221 G HA3 0.368 4.328 3.960 0.001 0.000 0.236 221 G C 0.281 175.099 174.900 -0.137 0.000 1.248 221 G CA -0.298 44.586 45.100 -0.361 0.000 0.844 221 G HN 0.775 nan 8.290 nan 0.000 0.588 222 A N -0.228 122.636 122.820 0.074 0.000 2.511 222 A HA 0.520 4.841 4.320 0.001 0.000 0.242 222 A C 1.726 179.347 177.584 0.062 0.000 1.069 222 A CA 1.155 53.250 52.037 0.097 0.000 0.763 222 A CB -0.333 18.767 19.000 0.168 0.000 1.001 222 A HN 2.629 nan 8.150 nan 0.000 0.498 223 G N 1.891 110.709 108.800 0.029 0.000 2.189 223 G HA2 -0.245 3.715 3.960 0.001 0.000 0.267 223 G HA3 -0.245 3.715 3.960 0.001 0.000 0.267 223 G C 0.549 175.441 174.900 -0.012 0.000 0.975 223 G CA 0.577 45.690 45.100 0.022 0.000 0.644 223 G HN 1.224 nan 8.290 nan 0.000 0.537 224 S N -0.828 114.837 115.700 -0.059 0.000 2.572 224 S HA 0.461 4.932 4.470 0.001 0.000 0.279 224 S C 0.403 174.970 174.600 -0.056 0.000 1.341 224 S CA -0.075 58.071 58.200 -0.091 0.000 1.043 224 S CB 2.164 65.267 63.200 -0.163 0.000 0.887 224 S HN 0.683 nan 8.310 nan 0.000 0.516 225 V N 3.832 123.716 119.914 -0.049 0.000 2.304 225 V HA 0.239 4.359 4.120 0.001 0.000 0.278 225 V C -0.390 175.680 176.094 -0.041 0.000 1.018 225 V CA -0.621 61.657 62.300 -0.036 0.000 0.814 225 V CB 1.143 32.952 31.823 -0.023 0.000 1.021 225 V HN 0.679 nan 8.190 nan 0.000 0.440 226 V N 7.011 126.899 119.914 -0.042 0.000 2.368 226 V HA 0.310 4.430 4.120 0.001 0.000 0.266 226 V C 0.761 176.835 176.094 -0.034 0.000 1.045 226 V CA 0.000 62.275 62.300 -0.042 0.000 0.899 226 V CB 1.237 33.032 31.823 -0.046 0.000 1.006 226 V HN 0.742 nan 8.190 nan 0.000 0.470 227 L N 3.662 124.865 121.223 -0.032 0.000 2.731 227 L HA 0.347 4.688 4.340 0.001 0.000 0.240 227 L C 0.612 177.465 176.870 -0.028 0.000 1.120 227 L CA 0.273 55.095 54.840 -0.029 0.000 0.913 227 L CB 0.283 42.326 42.059 -0.026 0.000 1.213 227 L HN 0.629 nan 8.230 nan 0.000 0.515 228 Q N -0.375 119.409 119.800 -0.027 0.000 2.423 228 Q HA 0.388 4.728 4.340 0.001 0.000 0.278 228 Q C -0.539 175.446 176.000 -0.026 0.000 1.097 228 Q CA -0.647 55.142 55.803 -0.024 0.000 0.809 228 Q CB 2.504 31.230 28.738 -0.021 0.000 1.391 228 Q HN -0.067 nan 8.270 nan 0.000 0.428 229 S N 0.709 116.396 115.700 -0.023 0.000 2.554 229 S HA 0.057 4.527 4.470 0.001 0.000 0.290 229 S C -0.251 174.334 174.600 -0.025 0.000 1.309 229 S CA -0.060 58.126 58.200 -0.023 0.000 1.047 229 S CB 0.258 63.446 63.200 -0.019 0.000 0.828 229 S HN 0.321 nan 8.310 nan 0.000 0.509 230 V N 6.346 126.242 119.914 -0.030 0.000 2.407 230 V HA 0.338 4.458 4.120 0.001 0.000 0.291 230 V C -2.228 173.847 176.094 -0.032 0.000 1.018 230 V CA -1.983 60.298 62.300 -0.032 0.000 0.842 230 V CB 1.551 33.350 31.823 -0.041 0.000 0.996 230 V HN 0.642 nan 8.190 nan 0.000 0.426 231 P HA 0.198 nan 4.420 nan 0.000 0.269 231 P C -0.083 177.196 177.300 -0.035 0.000 1.209 231 P CA -0.044 63.046 63.100 -0.017 0.000 0.776 231 P CB 0.510 32.212 31.700 0.003 0.000 0.876 232 A N 2.716 125.502 122.820 -0.057 0.000 2.603 232 A HA -0.100 4.220 4.320 0.001 0.000 0.235 232 A C 0.295 177.837 177.584 -0.069 0.000 1.035 232 A CA 0.648 52.589 52.037 -0.160 0.000 0.755 232 A CB -1.385 17.538 19.000 -0.128 0.000 0.954 232 A HN 0.859 nan 8.150 nan 0.000 0.511 233 H N -0.758 118.313 119.070 0.001 0.000 2.820 233 H HA -0.170 4.387 4.556 0.001 0.000 0.295 233 H C 0.484 175.816 175.328 0.006 0.000 1.187 233 H CA 1.362 57.413 56.048 0.004 0.000 1.144 233 H CB -2.204 27.562 29.762 0.006 0.000 1.354 233 H HN 1.184 nan 8.280 nan 0.000 0.395 234 T N -3.601 110.990 114.554 0.061 0.000 2.907 234 T HA 0.658 5.009 4.350 0.001 0.000 0.290 234 T C 0.190 174.902 174.700 0.019 0.000 1.066 234 T CA -0.671 61.455 62.100 0.043 0.000 1.012 234 T CB 2.828 71.711 68.868 0.026 0.000 1.184 234 T HN 0.084 nan 8.240 nan 0.000 0.522 235 T N 1.527 116.093 114.554 0.019 0.000 2.797 235 T HA 0.729 5.079 4.350 0.001 0.000 0.279 235 T C -0.456 174.223 174.700 -0.035 0.000 0.991 235 T CA -0.580 61.521 62.100 0.002 0.000 0.979 235 T CB 1.029 69.923 68.868 0.044 0.000 0.943 235 T HN 1.039 nan 8.240 nan 0.000 0.444 236 A N 2.340 125.107 122.820 -0.087 0.000 2.330 236 A HA 0.935 5.256 4.320 0.001 0.000 0.313 236 A C -0.413 177.030 177.584 -0.235 0.000 1.124 236 A CA -0.722 51.245 52.037 -0.118 0.000 0.774 236 A CB 0.950 19.897 19.000 -0.089 0.000 1.198 236 A HN 1.120 nan 8.150 nan 0.000 0.465 237 A N 1.272 123.933 122.820 -0.265 0.000 2.606 237 A HA 1.019 5.339 4.320 0.001 0.000 0.293 237 A C 0.116 177.563 177.584 -0.229 0.000 1.082 237 A CA 0.033 51.800 52.037 -0.450 0.000 0.685 237 A CB 1.029 19.348 19.000 -1.134 0.000 1.284 237 A HN 2.878 nan 8.150 nan 0.000 0.408 238 G N -1.649 107.037 108.800 -0.189 0.000 2.541 238 G HA2 0.412 4.373 3.960 0.001 0.000 0.686 238 G HA3 0.412 4.373 3.960 0.001 0.000 0.686 238 G C -1.097 173.777 174.900 -0.042 0.000 1.286 238 G CA -0.250 44.817 45.100 -0.054 0.000 0.894 238 G HN 1.821 nan 8.290 nan 0.000 0.575 239 V N 2.924 122.831 119.914 -0.012 0.000 2.340 239 V HA 0.561 4.681 4.120 0.001 0.000 0.277 239 V C -1.064 175.027 176.094 -0.005 0.000 1.017 239 V CA -0.584 61.710 62.300 -0.010 0.000 0.820 239 V CB 0.874 32.697 31.823 -0.000 0.000 1.028 239 V HN 0.936 nan 8.190 nan 0.000 0.436 240 P HA 0.650 nan 4.420 nan 0.000 0.278 240 P C -0.207 177.074 177.300 -0.030 0.000 1.266 240 P CA -0.345 62.742 63.100 -0.021 0.000 0.807 240 P CB 1.402 33.091 31.700 -0.018 0.000 1.094 241 A N 1.455 124.248 122.820 -0.045 0.000 2.346 241 A HA 0.570 4.891 4.320 0.001 0.000 0.252 241 A C 0.597 178.153 177.584 -0.048 0.000 1.089 241 A CA -0.212 51.787 52.037 -0.064 0.000 0.797 241 A CB 0.146 19.096 19.000 -0.084 0.000 1.047 241 A HN 0.817 nan 8.150 nan 0.000 0.494 242 R N -0.017 120.451 120.500 -0.053 0.000 2.728 242 R HA 0.364 4.705 4.340 0.001 0.000 0.274 242 R C -1.613 174.666 176.300 -0.034 0.000 1.030 242 R CA -0.969 55.110 56.100 -0.034 0.000 0.876 242 R CB 0.295 30.585 30.300 -0.017 0.000 1.259 242 R HN 0.375 nan 8.270 nan 0.000 0.468 243 I N 3.149 123.708 120.570 -0.018 0.000 2.578 243 I HA -0.011 4.160 4.170 0.001 0.000 0.286 243 I C 1.563 177.684 176.117 0.007 0.000 1.126 243 I CA -0.110 61.185 61.300 -0.009 0.000 1.380 243 I CB 0.520 38.520 38.000 0.001 0.000 1.408 243 I HN 0.642 nan 8.210 nan 0.000 0.532 244 V N 3.584 123.507 119.914 0.016 0.000 3.578 244 V HA 0.741 4.862 4.120 0.001 0.000 0.290 244 V C 0.745 176.876 176.094 0.061 0.000 1.376 244 V CA 0.723 63.052 62.300 0.048 0.000 1.083 244 V CB -0.026 31.849 31.823 0.087 0.000 0.911 244 V HN 0.914 nan 8.190 nan 0.000 0.433 245 G N 0.952 109.782 108.800 0.050 0.000 2.513 245 G HA2 0.342 4.303 3.960 0.001 0.000 0.182 245 G HA3 0.342 4.303 3.960 0.001 0.000 0.182 245 G C -1.262 173.669 174.900 0.051 0.000 1.190 245 G CA -0.270 44.862 45.100 0.053 0.000 0.987 245 G HN 0.748 nan 8.290 nan 0.000 0.479 246 K N -0.096 120.339 120.400 0.058 0.000 2.508 246 K HA 0.735 5.055 4.320 0.001 0.000 0.260 246 K C -3.236 173.406 176.600 0.070 0.000 0.949 246 K CA -1.710 54.614 56.287 0.062 0.000 0.834 246 K CB 2.741 35.275 32.500 0.057 0.000 1.365 246 K HN 0.344 nan 8.250 nan 0.000 0.437 247 P HA 0.128 nan 4.420 nan 0.000 0.274 247 P C -0.521 176.818 177.300 0.065 0.000 1.231 247 P CA -0.369 62.775 63.100 0.074 0.000 0.790 247 P CB 0.764 32.509 31.700 0.076 0.000 0.951 248 E N -0.562 119.674 120.200 0.060 0.000 2.285 248 E HA -0.019 4.332 4.350 0.001 0.000 0.194 248 E C 0.422 177.045 176.600 0.039 0.000 0.997 248 E CA 0.641 57.069 56.400 0.047 0.000 0.845 248 E CB -0.223 29.508 29.700 0.050 0.000 0.782 248 E HN 0.455 nan 8.360 nan 0.000 0.491 249 S N -0.333 115.395 115.700 0.046 0.000 2.607 249 S HA 0.281 4.752 4.470 0.001 0.000 0.303 249 S C 0.246 174.885 174.600 0.065 0.000 1.086 249 S CA -0.920 57.306 58.200 0.042 0.000 0.995 249 S CB 1.843 65.064 63.200 0.036 0.000 1.084 249 S HN -0.243 nan 8.310 nan 0.000 0.507 250 D N 1.113 121.547 120.400 0.057 0.000 2.133 250 D HA -0.087 4.554 4.640 0.001 0.000 0.192 250 D C 0.050 176.436 176.300 0.143 0.000 1.001 250 D CA 1.587 55.644 54.000 0.095 0.000 0.844 250 D CB -0.008 40.828 40.800 0.059 0.000 0.944 250 D HN 0.599 nan 8.370 nan 0.000 0.447 251 K N -0.533 119.916 120.400 0.081 0.000 2.701 251 K HA 0.206 4.526 4.320 0.001 0.000 0.212 251 K C -2.188 174.434 176.600 0.036 0.000 1.035 251 K CA -1.283 55.038 56.287 0.056 0.000 1.048 251 K CB 2.651 35.177 32.500 0.043 0.000 1.234 251 K HN -0.168 nan 8.250 nan 0.000 0.540 252 P HA -0.262 nan 4.420 nan 0.000 0.220 252 P C 1.252 178.558 177.300 0.011 0.000 1.144 252 P CA 1.271 64.386 63.100 0.024 0.000 0.800 252 P CB 0.193 31.907 31.700 0.023 0.000 0.772 253 S N -0.987 114.718 115.700 0.008 0.000 2.447 253 S HA -0.085 4.386 4.470 0.001 0.000 0.233 253 S C 1.768 176.370 174.600 0.002 0.000 1.006 253 S CA 0.852 59.053 58.200 0.001 0.000 0.957 253 S CB -1.407 61.793 63.200 -0.001 0.000 0.773 253 S HN 0.131 nan 8.310 nan 0.000 0.507 254 L N 0.527 121.754 121.223 0.007 0.000 2.418 254 L HA 0.145 4.486 4.340 0.001 0.000 0.218 254 L C 1.515 178.385 176.870 0.000 0.000 1.125 254 L CA 0.803 55.645 54.840 0.005 0.000 0.835 254 L CB -0.323 41.742 42.059 0.010 0.000 0.953 254 L HN 0.305 nan 8.230 nan 0.000 0.454 255 D N -1.128 119.272 120.400 0.001 0.000 2.455 255 D HA 0.059 4.700 4.640 0.001 0.000 0.228 255 D C 0.937 177.229 176.300 -0.013 0.000 1.070 255 D CA 0.146 54.145 54.000 -0.002 0.000 0.881 255 D CB 0.665 41.469 40.800 0.006 0.000 1.087 255 D HN -0.018 nan 8.370 nan 0.000 0.498 256 M N 1.548 121.140 119.600 -0.014 0.000 2.576 256 M HA -0.161 4.320 4.480 0.001 0.000 0.200 256 M C -0.363 175.905 176.300 -0.052 0.000 0.487 256 M CA 0.315 55.601 55.300 -0.023 0.000 0.553 256 M CB -2.320 30.267 32.600 -0.021 0.000 2.042 256 M HN 0.034 nan 8.290 nan 0.000 0.758 257 D N 1.279 121.645 120.400 -0.057 0.000 2.343 257 D HA 0.154 4.795 4.640 0.001 0.000 0.255 257 D C 0.786 177.000 176.300 -0.143 0.000 1.187 257 D CA 0.147 54.069 54.000 -0.130 0.000 0.875 257 D CB 0.755 41.517 40.800 -0.063 0.000 1.136 257 D HN 0.277 nan 8.370 nan 0.000 0.469 258 Q N 2.429 122.052 119.800 -0.295 0.000 2.319 258 Q HA 0.038 4.379 4.340 0.001 0.000 0.202 258 Q C -0.209 175.762 176.000 -0.049 0.000 0.896 258 Q CA 0.023 55.746 55.803 -0.133 0.000 0.942 258 Q CB 0.070 28.737 28.738 -0.118 0.000 1.083 258 Q HN 0.615 nan 8.270 nan 0.000 0.510 259 H N -0.056 119.056 119.070 0.070 0.000 2.551 259 H HA 0.410 4.966 4.556 0.001 0.000 0.358 259 H C -0.243 175.162 175.328 0.129 0.000 1.151 259 H CA -0.539 55.503 56.048 -0.010 0.000 1.374 259 H CB 0.578 30.319 29.762 -0.035 0.000 1.473 259 H HN -0.024 nan 8.280 nan 0.000 0.574 260 F N -1.417 118.617 119.950 0.140 0.000 2.741 260 F HA 0.457 4.985 4.527 0.001 0.000 0.313 260 F C -1.256 174.575 175.800 0.052 0.000 1.153 260 F CA -1.306 56.739 58.000 0.075 0.000 0.931 260 F CB 1.045 40.074 39.000 0.048 0.000 1.335 260 F HN 0.328 nan 8.300 nan 0.000 0.460 261 N N 0.000 118.867 118.700 0.279 0.000 1.763 261 N HA 0.000 4.741 4.740 0.001 0.000 0.220 261 N CA 0.000 53.131 53.050 0.134 0.000 0.885 261 N CB 0.000 38.542 38.487 0.091 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667