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 2pwz_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IIRSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGEEFV NK 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 0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 3.842 124.247 120.400 0.008 0.000 2.244 2 K HA 0.867 5.198 4.320 0.017 0.000 0.260 2 K C -1.799 174.811 176.600 0.017 0.000 0.951 2 K CA -0.690 55.607 56.287 0.017 0.000 0.826 2 K CB 1.563 34.075 32.500 0.020 0.000 1.108 2 K HN 0.602 nan 8.250 nan 0.000 0.433 3 V N 3.146 123.074 119.914 0.024 0.000 2.448 3 V HA 0.565 4.695 4.120 0.017 0.000 0.295 3 V C -0.457 175.665 176.094 0.046 0.000 1.025 3 V CA -0.973 61.343 62.300 0.027 0.000 0.859 3 V CB 1.355 33.188 31.823 0.015 0.000 0.988 3 V HN 0.926 nan 8.190 nan 0.000 0.431 4 A N 4.774 127.623 122.820 0.050 0.000 2.276 4 A HA 0.778 5.108 4.320 0.017 0.000 0.316 4 A C -0.545 177.085 177.584 0.078 0.000 1.229 4 A CA -0.463 51.616 52.037 0.069 0.000 0.851 4 A CB 1.059 20.088 19.000 0.049 0.000 1.165 4 A HN 0.692 nan 8.150 nan 0.000 0.513 5 V N 4.549 124.521 119.914 0.097 0.000 2.328 5 V HA 0.280 4.410 4.120 0.017 0.000 0.278 5 V C -0.215 175.958 176.094 0.132 0.000 1.021 5 V CA -0.142 62.214 62.300 0.094 0.000 0.838 5 V CB 0.765 32.630 31.823 0.071 0.000 0.999 5 V HN 0.723 nan 8.190 nan 0.000 0.447 6 L N 4.776 126.079 121.223 0.133 0.000 2.265 6 L HA 0.728 5.079 4.340 0.017 0.000 0.289 6 L C 1.042 177.986 176.870 0.123 0.000 1.033 6 L CA -0.111 54.847 54.840 0.198 0.000 0.814 6 L CB 1.130 43.300 42.059 0.185 0.000 1.203 6 L HN 0.904 nan 8.230 nan 0.000 0.423 7 G N 2.089 110.940 108.800 0.084 0.000 2.151 7 G HA2 -0.192 3.779 3.960 0.017 0.000 0.156 7 G HA3 -0.192 3.779 3.960 0.017 0.000 0.156 7 G C 0.768 175.669 174.900 0.001 0.000 1.017 7 G CA 0.043 45.155 45.100 0.020 0.000 0.686 7 G HN 0.778 nan 8.290 nan 0.000 0.503 8 A N -0.307 122.514 122.820 0.002 0.000 2.125 8 A HA 0.448 4.779 4.320 0.017 0.000 0.219 8 A C 2.502 180.071 177.584 -0.024 0.000 1.156 8 A CA 2.189 54.226 52.037 0.001 0.000 0.671 8 A CB -0.270 18.742 19.000 0.020 0.000 0.794 8 A HN 1.786 nan 8.150 nan 0.000 0.459 9 A N -0.617 122.174 122.820 -0.048 0.000 2.195 9 A HA 0.478 4.809 4.320 0.017 0.000 0.210 9 A C 1.430 178.993 177.584 -0.036 0.000 1.165 9 A CA 0.714 52.721 52.037 -0.050 0.000 0.806 9 A CB -0.610 18.348 19.000 -0.071 0.000 0.847 9 A HN 0.636 nan 8.150 nan 0.000 0.482 10 G N -1.693 107.090 108.800 -0.029 0.000 2.621 10 G HA2 0.397 4.368 3.960 0.017 0.000 0.271 10 G HA3 0.397 4.368 3.960 0.017 0.000 0.271 10 G C 1.101 175.993 174.900 -0.014 0.000 1.236 10 G CA 0.041 45.129 45.100 -0.020 0.000 0.958 10 G HN 0.361 nan 8.290 nan 0.000 0.512 11 G N -0.510 108.284 108.800 -0.010 0.000 2.459 11 G HA2 -0.206 3.765 3.960 0.017 0.000 0.217 11 G HA3 -0.206 3.765 3.960 0.017 0.000 0.217 11 G C 1.701 176.600 174.900 -0.002 0.000 1.183 11 G CA 1.055 46.151 45.100 -0.006 0.000 0.776 11 G HN 0.513 nan 8.290 nan 0.000 0.552 12 I N 1.282 121.853 120.570 0.001 0.000 2.127 12 I HA -0.131 4.049 4.170 0.017 0.000 0.241 12 I C 3.109 179.229 176.117 0.006 0.000 1.075 12 I CA 1.203 62.506 61.300 0.005 0.000 1.334 12 I CB -0.591 37.413 38.000 0.008 0.000 1.040 12 I HN 0.255 nan 8.210 nan 0.000 0.405 13 G N -0.227 108.576 108.800 0.005 0.000 2.422 13 G HA2 -0.225 3.745 3.960 0.017 0.000 0.218 13 G HA3 -0.225 3.745 3.960 0.017 0.000 0.218 13 G C 1.598 176.500 174.900 0.004 0.000 1.146 13 G CA 0.388 45.492 45.100 0.008 0.000 0.769 13 G HN 0.419 nan 8.290 nan 0.000 0.547 14 Q N 0.025 119.822 119.800 -0.004 0.000 2.083 14 Q HA 0.081 4.431 4.340 0.017 0.000 0.198 14 Q C 3.043 179.041 176.000 -0.003 0.000 0.969 14 Q CA 0.978 56.777 55.803 -0.007 0.000 0.838 14 Q CB -0.199 28.531 28.738 -0.014 0.000 0.900 14 Q HN 0.470 nan 8.270 nan 0.000 0.436 15 A N 1.123 123.943 122.820 -0.000 0.000 1.902 15 A HA -0.186 4.145 4.320 0.017 0.000 0.217 15 A C 2.064 179.651 177.584 0.006 0.000 1.181 15 A CA 1.211 53.250 52.037 0.002 0.000 0.623 15 A CB -0.609 18.393 19.000 0.004 0.000 0.818 15 A HN 0.349 nan 8.150 nan 0.000 0.443 16 L N -0.161 121.068 121.223 0.009 0.000 1.994 16 L HA -0.039 4.311 4.340 0.017 0.000 0.208 16 L C 2.645 179.523 176.870 0.013 0.000 1.071 16 L CA 2.381 57.230 54.840 0.014 0.000 0.745 16 L CB -0.955 41.117 42.059 0.021 0.000 0.892 16 L HN 0.326 nan 8.230 nan 0.000 0.431 17 A N -0.358 122.469 122.820 0.012 0.000 1.892 17 A HA -0.248 4.083 4.320 0.017 0.000 0.218 17 A C 2.297 179.884 177.584 0.005 0.000 1.188 17 A CA 2.195 54.239 52.037 0.010 0.000 0.631 17 A CB -1.216 17.788 19.000 0.007 0.000 0.822 17 A HN 0.568 nan 8.150 nan 0.000 0.447 18 L N -0.214 121.009 121.223 0.001 0.000 2.017 18 L HA -0.131 4.219 4.340 0.017 0.000 0.208 18 L C 2.278 179.149 176.870 0.002 0.000 1.073 18 L CA 1.853 56.693 54.840 -0.000 0.000 0.745 18 L CB -0.459 41.598 42.059 -0.002 0.000 0.894 18 L HN 0.414 nan 8.230 nan 0.000 0.432 19 L N -1.506 119.719 121.223 0.003 0.000 2.056 19 L HA -0.192 4.159 4.340 0.017 0.000 0.207 19 L C 2.447 179.318 176.870 0.002 0.000 1.078 19 L CA 0.500 55.342 54.840 0.003 0.000 0.749 19 L CB -0.712 41.349 42.059 0.004 0.000 0.901 19 L HN 0.283 nan 8.230 nan 0.000 0.433 20 L N -0.032 121.193 121.223 0.004 0.000 2.046 20 L HA -0.176 4.174 4.340 0.017 0.000 0.208 20 L C 2.579 179.452 176.870 0.004 0.000 1.077 20 L CA 1.576 56.417 54.840 0.003 0.000 0.747 20 L CB -1.099 40.965 42.059 0.008 0.000 0.896 20 L HN 0.165 nan 8.230 nan 0.000 0.432 21 K N -0.183 120.221 120.400 0.006 0.000 2.074 21 K HA -0.171 4.159 4.320 0.017 0.000 0.209 21 K C 2.021 178.625 176.600 0.006 0.000 1.048 21 K CA 2.084 58.376 56.287 0.007 0.000 0.926 21 K CB -0.401 32.102 32.500 0.006 0.000 0.713 21 K HN 0.575 nan 8.250 nan 0.000 0.444 22 T N -2.846 111.710 114.554 0.004 0.000 3.051 22 T HA 0.086 4.447 4.350 0.017 0.000 0.255 22 T C 1.740 176.440 174.700 0.000 0.000 1.085 22 T CA 0.327 62.429 62.100 0.003 0.000 1.109 22 T CB 0.223 69.094 68.868 0.004 0.000 0.921 22 T HN 0.200 nan 8.240 nan 0.000 0.488 23 Q N -0.036 119.762 119.800 -0.002 0.000 2.317 23 Q HA 0.418 4.769 4.340 0.017 0.000 0.220 23 Q C 0.176 176.169 176.000 -0.011 0.000 0.873 23 Q CA -0.257 55.542 55.803 -0.007 0.000 0.936 23 Q CB 0.362 29.095 28.738 -0.008 0.000 1.105 23 Q HN 0.474 nan 8.270 nan 0.000 0.520 24 L N 3.012 124.229 121.223 -0.009 0.000 2.461 24 L HA 0.119 4.469 4.340 0.017 0.000 0.272 24 L C -1.970 174.894 176.870 -0.011 0.000 1.197 24 L CA -1.717 53.115 54.840 -0.013 0.000 0.836 24 L CB -0.027 42.027 42.059 -0.008 0.000 1.105 24 L HN -0.037 nan 8.230 nan 0.000 0.477 25 P HA 0.041 nan 4.420 nan 0.000 0.269 25 P C -0.647 176.650 177.300 -0.006 0.000 1.209 25 P CA -0.299 62.794 63.100 -0.011 0.000 0.776 25 P CB 0.483 32.174 31.700 -0.015 0.000 0.876 26 S N 1.237 116.934 115.700 -0.003 0.000 2.558 26 S HA 0.297 4.778 4.470 0.017 0.000 0.293 26 S C 1.569 176.169 174.600 0.001 0.000 1.292 26 S CA 1.154 59.354 58.200 -0.000 0.000 1.063 26 S CB -0.554 62.646 63.200 -0.000 0.000 0.831 26 S HN 0.934 nan 8.310 nan 0.000 0.499 27 G N 2.427 111.229 108.800 0.004 0.000 2.175 27 G HA2 -0.250 3.721 3.960 0.017 0.000 0.244 27 G HA3 -0.250 3.721 3.960 0.017 0.000 0.244 27 G C 0.196 175.100 174.900 0.006 0.000 0.982 27 G CA 0.063 45.166 45.100 0.005 0.000 0.641 27 G HN 0.719 nan 8.290 nan 0.000 0.527 28 S N 0.837 116.540 115.700 0.005 0.000 2.576 28 S HA 0.489 4.970 4.470 0.017 0.000 0.276 28 S C 0.321 174.931 174.600 0.015 0.000 1.339 28 S CA -0.101 58.103 58.200 0.007 0.000 1.039 28 S CB 1.276 64.478 63.200 0.003 0.000 0.902 28 S HN 0.491 nan 8.310 nan 0.000 0.516 29 E N 0.453 120.666 120.200 0.021 0.000 2.212 29 E HA 0.579 4.939 4.350 0.017 0.000 0.270 29 E C -1.224 175.399 176.600 0.038 0.000 0.956 29 E CA -0.810 55.610 56.400 0.033 0.000 0.825 29 E CB 1.451 31.175 29.700 0.041 0.000 1.167 29 E HN 0.206 nan 8.360 nan 0.000 0.400 30 L N 1.606 122.859 121.223 0.051 0.000 2.482 30 L HA 0.321 4.672 4.340 0.017 0.000 0.269 30 L C -1.226 175.700 176.870 0.093 0.000 0.967 30 L CA -0.267 54.608 54.840 0.058 0.000 0.851 30 L CB 1.743 43.826 42.059 0.039 0.000 1.242 30 L HN 0.574 nan 8.230 nan 0.000 0.404 31 S N 5.235 121.011 115.700 0.126 0.000 2.503 31 S HA 0.868 5.348 4.470 0.017 0.000 0.301 31 S C -0.814 173.909 174.600 0.205 0.000 1.087 31 S CA -0.817 57.516 58.200 0.221 0.000 1.042 31 S CB 1.498 64.878 63.200 0.299 0.000 1.043 31 S HN 0.574 nan 8.310 nan 0.000 0.489 32 L N 3.207 124.572 121.223 0.237 0.000 2.341 32 L HA 0.578 4.928 4.340 0.017 0.000 0.278 32 L C -1.199 175.852 176.870 0.303 0.000 1.005 32 L CA -0.911 54.041 54.840 0.187 0.000 0.818 32 L CB 1.400 43.504 42.059 0.075 0.000 1.259 32 L HN 0.855 nan 8.230 nan 0.000 0.418 33 Y N 2.944 123.324 120.300 0.134 0.000 2.425 33 Y HA 0.603 5.164 4.550 0.017 0.000 0.344 33 Y C -1.209 174.735 175.900 0.072 0.000 0.969 33 Y CA -0.499 57.680 58.100 0.131 0.000 1.052 33 Y CB 1.745 40.267 38.460 0.103 0.000 1.215 33 Y HN 0.572 nan 8.280 nan 0.000 0.451 34 D N 4.635 124.452 120.400 -0.971 0.000 2.654 34 D HA 0.177 4.827 4.640 0.017 0.000 0.231 34 D C 0.528 176.366 176.300 -0.771 0.000 1.239 34 D CA -0.355 53.203 54.000 -0.737 0.000 0.790 34 D CB 1.711 42.338 40.800 -0.288 0.000 1.480 34 D HN 0.698 nan 8.370 nan 0.000 0.442 35 I N 0.176 120.483 120.570 -0.439 0.000 2.493 35 I HA 0.113 4.293 4.170 0.017 0.000 0.254 35 I C 1.332 177.369 176.117 -0.133 0.000 1.160 35 I CA 0.326 61.508 61.300 -0.196 0.000 1.445 35 I CB -0.452 37.515 38.000 -0.056 0.000 1.086 35 I HN 0.244 nan 8.210 nan 0.000 0.433 36 A N 3.517 126.257 122.820 -0.134 0.000 2.545 36 A HA 0.164 4.495 4.320 0.017 0.000 0.253 36 A C -1.086 176.444 177.584 -0.089 0.000 1.074 36 A CA -0.870 51.113 52.037 -0.090 0.000 0.760 36 A CB -0.535 18.418 19.000 -0.079 0.000 1.005 36 A HN 0.235 nan 8.150 nan 0.000 0.506 37 P HA -0.126 nan 4.420 nan 0.000 0.226 37 P C 1.266 178.535 177.300 -0.052 0.000 1.146 37 P CA 0.896 63.968 63.100 -0.047 0.000 0.773 37 P CB 0.087 31.770 31.700 -0.029 0.000 0.772 38 V N 0.064 119.943 119.914 -0.057 0.000 2.970 38 V HA -0.146 3.984 4.120 0.017 0.000 0.260 38 V C 2.042 178.095 176.094 -0.070 0.000 1.100 38 V CA 2.212 64.478 62.300 -0.057 0.000 1.122 38 V CB -1.445 30.347 31.823 -0.051 0.000 0.721 38 V HN 0.140 nan 8.190 nan 0.000 0.483 39 T N 1.276 115.781 114.554 -0.081 0.000 2.684 39 T HA -0.109 4.252 4.350 0.017 0.000 0.267 39 T C -0.110 174.532 174.700 -0.098 0.000 1.036 39 T CA 2.111 64.158 62.100 -0.089 0.000 1.148 39 T CB -1.239 67.561 68.868 -0.113 0.000 0.863 39 T HN 0.498 nan 8.240 nan 0.000 0.436 40 P HA -0.021 nan 4.420 nan 0.000 0.218 40 P C 1.625 178.845 177.300 -0.133 0.000 1.148 40 P CA 1.071 64.076 63.100 -0.157 0.000 0.822 40 P CB -0.424 31.187 31.700 -0.147 0.000 0.784 41 G N -0.698 108.040 108.800 -0.103 0.000 2.464 41 G HA2 -0.141 3.829 3.960 0.017 0.000 0.217 41 G HA3 -0.141 3.829 3.960 0.017 0.000 0.217 41 G C 1.544 176.380 174.900 -0.107 0.000 1.138 41 G CA 0.228 45.268 45.100 -0.101 0.000 0.793 41 G HN 0.136 nan 8.290 nan 0.000 0.539 42 V N 1.613 121.472 119.914 -0.092 0.000 2.332 42 V HA -0.185 3.946 4.120 0.017 0.000 0.248 42 V C 3.302 179.341 176.094 -0.092 0.000 1.055 42 V CA 2.082 64.333 62.300 -0.081 0.000 1.038 42 V CB -0.823 30.963 31.823 -0.061 0.000 0.651 42 V HN 0.450 nan 8.190 nan 0.000 0.450 43 A N -0.369 122.392 122.820 -0.099 0.000 1.902 43 A HA -0.145 4.185 4.320 0.017 0.000 0.217 43 A C 2.403 179.915 177.584 -0.120 0.000 1.181 43 A CA 1.992 53.971 52.037 -0.097 0.000 0.623 43 A CB -0.670 18.258 19.000 -0.120 0.000 0.818 43 A HN 0.325 nan 8.150 nan 0.000 0.443 44 V N 0.739 120.562 119.914 -0.152 0.000 2.295 44 V HA -0.270 3.861 4.120 0.017 0.000 0.246 44 V C 2.460 178.321 176.094 -0.390 0.000 1.049 44 V CA 2.388 64.562 62.300 -0.209 0.000 1.024 44 V CB -0.790 30.928 31.823 -0.174 0.000 0.648 44 V HN 0.680 nan 8.190 nan 0.000 0.447 45 D N 0.352 120.564 120.400 -0.315 0.000 2.160 45 D HA -0.223 4.428 4.640 0.017 0.000 0.189 45 D C 2.042 178.208 176.300 -0.222 0.000 1.003 45 D CA 2.003 55.825 54.000 -0.297 0.000 0.846 45 D CB -0.325 40.384 40.800 -0.152 0.000 0.949 45 D HN 0.389 nan 8.370 nan 0.000 0.446 46 L N 0.558 121.704 121.223 -0.128 0.000 2.083 46 L HA -0.173 4.177 4.340 0.017 0.000 0.209 46 L C 2.683 179.539 176.870 -0.023 0.000 1.083 46 L CA 1.383 56.189 54.840 -0.058 0.000 0.752 46 L CB -0.663 41.373 42.059 -0.039 0.000 0.899 46 L HN 0.132 nan 8.230 nan 0.000 0.433 47 S N -1.439 114.237 115.700 -0.040 0.000 2.465 47 S HA -0.248 4.233 4.470 0.017 0.000 0.241 47 S C 1.565 176.266 174.600 0.168 0.000 1.000 47 S CA 1.086 59.309 58.200 0.039 0.000 0.964 47 S CB -0.851 62.366 63.200 0.028 0.000 0.763 47 S HN 0.580 nan 8.310 nan 0.000 0.512 48 H N -0.029 119.033 119.070 -0.012 0.000 2.556 48 H HA 0.331 4.898 4.556 0.018 0.000 0.268 48 H C -0.020 175.303 175.328 -0.008 0.000 0.996 48 H CA -0.113 55.929 56.048 -0.010 0.000 1.157 48 H CB 0.045 29.801 29.762 -0.011 0.000 1.355 48 H HN 0.436 nan 8.280 nan 0.000 0.597 49 I N 3.194 123.829 120.570 0.107 0.000 2.342 49 I HA 0.101 4.281 4.170 0.017 0.000 0.291 49 I C -1.892 174.249 176.117 0.040 0.000 1.010 49 I CA -2.184 59.150 61.300 0.057 0.000 1.308 49 I CB 1.435 39.456 38.000 0.035 0.000 1.400 49 I HN -0.105 nan 8.210 nan 0.000 0.488 50 P HA 0.089 nan 4.420 nan 0.000 0.220 50 P C -0.427 176.880 177.300 0.013 0.000 1.806 50 P CA -0.177 62.932 63.100 0.016 0.000 0.976 50 P CB -0.641 31.064 31.700 0.007 0.000 1.952 51 T N -2.885 111.678 114.554 0.015 0.000 2.940 51 T HA 0.647 5.008 4.350 0.017 0.000 0.288 51 T C 0.477 175.184 174.700 0.011 0.000 1.033 51 T CA -1.061 61.046 62.100 0.011 0.000 1.033 51 T CB 1.766 70.639 68.868 0.009 0.000 1.079 51 T HN 0.048 nan 8.240 nan 0.000 0.496 52 A N 1.689 124.514 122.820 0.008 0.000 3.074 52 A HA 0.562 4.893 4.320 0.017 0.000 0.251 52 A C -0.067 177.523 177.584 0.010 0.000 1.695 52 A CA -0.530 51.512 52.037 0.009 0.000 1.343 52 A CB -1.092 17.911 19.000 0.006 0.000 1.078 52 A HN 0.734 nan 8.150 nan 0.000 0.644 53 V N 1.529 121.451 119.914 0.013 0.000 2.447 53 V HA 0.209 4.339 4.120 0.017 0.000 0.292 53 V C -0.684 175.421 176.094 0.019 0.000 1.021 53 V CA -0.925 61.383 62.300 0.014 0.000 0.850 53 V CB 1.635 33.465 31.823 0.012 0.000 1.005 53 V HN 0.628 nan 8.190 nan 0.000 0.426 54 K N 4.797 125.210 120.400 0.023 0.000 2.339 54 K HA 0.607 4.937 4.320 0.017 0.000 0.286 54 K C -0.565 176.054 176.600 0.032 0.000 1.050 54 K CA 0.152 56.455 56.287 0.027 0.000 0.956 54 K CB 1.376 33.894 32.500 0.031 0.000 0.990 54 K HN 0.666 nan 8.250 nan 0.000 0.475 55 I N 1.776 122.360 120.570 0.025 0.000 2.545 55 I HA 0.386 4.566 4.170 0.017 0.000 0.292 55 I C -1.261 174.854 176.117 -0.003 0.000 1.040 55 I CA -0.689 60.624 61.300 0.021 0.000 1.068 55 I CB 1.278 39.282 38.000 0.007 0.000 1.251 55 I HN 0.527 nan 8.210 nan 0.000 0.424 56 K N 4.346 124.746 120.400 -0.001 0.000 2.512 56 K HA 0.725 5.055 4.320 0.017 0.000 0.263 56 K C -1.020 175.441 176.600 -0.231 0.000 0.966 56 K CA -0.933 55.271 56.287 -0.138 0.000 0.851 56 K CB 2.331 34.770 32.500 -0.102 0.000 1.395 56 K HN 0.698 nan 8.250 nan 0.000 0.440 57 G N 0.983 109.447 108.800 -0.560 0.000 2.571 57 G HA2 0.807 4.777 3.960 0.017 0.000 0.304 57 G HA3 0.807 4.777 3.960 0.017 0.000 0.304 57 G C -1.590 172.856 174.900 -0.757 0.000 1.314 57 G CA -0.521 44.331 45.100 -0.414 0.000 0.975 57 G HN 0.327 nan 8.290 nan 0.000 0.485 58 F N 0.177 120.161 119.950 0.057 0.000 2.604 58 F HA 0.663 5.200 4.527 0.018 0.000 0.316 58 F C 0.323 176.163 175.800 0.067 0.000 1.136 58 F CA -0.671 57.394 58.000 0.108 0.000 0.989 58 F CB 2.589 41.713 39.000 0.208 0.000 1.258 58 F HN 0.575 nan 8.300 nan 0.000 0.451 59 S N 0.700 116.519 115.700 0.198 0.000 2.837 59 S HA 0.932 5.413 4.470 0.017 0.000 0.314 59 S C 0.046 174.752 174.600 0.178 0.000 1.098 59 S CA 0.158 58.383 58.200 0.041 0.000 0.903 59 S CB 1.539 64.725 63.200 -0.024 0.000 1.310 59 S HN 1.585 nan 8.310 nan 0.000 0.581 60 G N 1.346 110.206 108.800 0.100 0.000 2.615 60 G HA2 -0.172 3.798 3.960 0.017 0.000 0.218 60 G HA3 -0.172 3.798 3.960 0.017 0.000 0.218 60 G C 0.135 175.179 174.900 0.240 0.000 1.339 60 G CA 0.469 45.654 45.100 0.143 0.000 0.884 60 G HN 0.869 nan 8.290 nan 0.000 0.559 61 E N -0.397 119.921 120.200 0.196 0.000 2.476 61 E HA 0.195 4.556 4.350 0.017 0.000 0.199 61 E C -0.002 176.670 176.600 0.120 0.000 1.021 61 E CA 0.464 56.975 56.400 0.185 0.000 0.907 61 E CB 0.546 30.304 29.700 0.096 0.000 0.974 61 E HN 0.339 nan 8.360 nan 0.000 0.489 62 D N 0.726 121.177 120.400 0.085 0.000 2.349 62 D HA 0.333 4.983 4.640 0.017 0.000 0.232 62 D C 0.082 176.233 176.300 -0.249 0.000 1.071 62 D CA -0.407 53.554 54.000 -0.065 0.000 0.832 62 D CB 1.704 42.489 40.800 -0.025 0.000 1.086 62 D HN 0.097 nan 8.370 nan 0.000 0.504 63 A N 2.960 125.456 122.820 -0.540 0.000 2.275 63 A HA 0.044 4.374 4.320 0.017 0.000 0.212 63 A C 1.903 179.215 177.584 -0.454 0.000 1.201 63 A CA 0.388 51.915 52.037 -0.849 0.000 0.843 63 A CB -0.249 18.117 19.000 -1.057 0.000 0.873 63 A HN 0.613 nan 8.150 nan 0.000 0.492 64 T N 2.054 116.424 114.554 -0.306 0.000 2.592 64 T HA -0.156 4.204 4.350 0.017 0.000 0.267 64 T C -0.197 174.324 174.700 -0.298 0.000 1.060 64 T CA 2.180 64.139 62.100 -0.235 0.000 1.167 64 T CB -1.268 67.506 68.868 -0.156 0.000 0.863 64 T HN 0.497 nan 8.240 nan 0.000 0.431 65 P HA 0.050 nan 4.420 nan 0.000 0.220 65 P C 1.231 178.022 177.300 -0.849 0.000 1.148 65 P CA 1.296 64.037 63.100 -0.599 0.000 0.803 65 P CB -0.196 31.093 31.700 -0.685 0.000 0.782 66 A N -0.515 121.793 122.820 -0.853 0.000 2.016 66 A HA 0.008 4.339 4.320 0.017 0.000 0.217 66 A C 2.205 179.674 177.584 -0.192 0.000 1.162 66 A CA 0.832 52.603 52.037 -0.443 0.000 0.662 66 A CB -1.256 17.687 19.000 -0.096 0.000 0.812 66 A HN 0.150 nan 8.150 nan 0.000 0.450 67 L N -0.658 120.436 121.223 -0.214 0.000 2.446 67 L HA 0.087 4.438 4.340 0.017 0.000 0.219 67 L C 0.807 177.619 176.870 -0.096 0.000 1.116 67 L CA -0.090 54.675 54.840 -0.124 0.000 0.844 67 L CB -0.137 41.844 42.059 -0.131 0.000 0.970 67 L HN 0.248 nan 8.230 nan 0.000 0.457 68 E N 1.210 121.336 120.200 -0.123 0.000 2.415 68 E HA 0.174 4.534 4.350 0.017 0.000 0.260 68 E C 1.098 177.671 176.600 -0.046 0.000 1.016 68 E CA 0.704 57.055 56.400 -0.081 0.000 0.924 68 E CB 0.186 29.832 29.700 -0.090 0.000 0.961 68 E HN 0.303 nan 8.360 nan 0.000 0.459 69 G N 2.988 111.771 108.800 -0.028 0.000 2.155 69 G HA2 -0.276 3.694 3.960 0.017 0.000 0.257 69 G HA3 -0.276 3.694 3.960 0.017 0.000 0.257 69 G C 0.358 175.255 174.900 -0.004 0.000 0.983 69 G CA 0.192 45.285 45.100 -0.011 0.000 0.676 69 G HN 0.917 nan 8.290 nan 0.000 0.528 70 A N -0.087 122.728 122.820 -0.008 0.000 2.450 70 A HA 0.562 4.893 4.320 0.017 0.000 0.255 70 A C 1.122 178.713 177.584 0.011 0.000 1.096 70 A CA 0.636 52.675 52.037 0.003 0.000 0.778 70 A CB 0.353 19.354 19.000 0.002 0.000 1.031 70 A HN 0.276 nan 8.150 nan 0.000 0.494 71 D N 1.051 121.459 120.400 0.014 0.000 2.277 71 D HA 0.092 4.743 4.640 0.017 0.000 0.209 71 D C -0.141 176.175 176.300 0.027 0.000 0.970 71 D CA 1.158 55.169 54.000 0.017 0.000 0.874 71 D CB 0.467 41.271 40.800 0.007 0.000 0.982 71 D HN 0.278 nan 8.370 nan 0.000 0.504 72 V N 1.923 121.851 119.914 0.023 0.000 2.577 72 V HA 0.263 4.394 4.120 0.017 0.000 0.303 72 V C -0.262 175.860 176.094 0.045 0.000 1.042 72 V CA -0.752 61.567 62.300 0.032 0.000 0.872 72 V CB 2.612 34.431 31.823 -0.006 0.000 0.998 72 V HN -0.223 nan 8.190 nan 0.000 0.423 73 V N 6.354 126.310 119.914 0.070 0.000 2.384 73 V HA 0.502 4.633 4.120 0.017 0.000 0.287 73 V C -0.280 175.868 176.094 0.090 0.000 1.020 73 V CA -0.478 61.865 62.300 0.070 0.000 0.850 73 V CB 1.624 33.485 31.823 0.062 0.000 0.987 73 V HN 0.633 nan 8.190 nan 0.000 0.436 74 L N 6.159 127.431 121.223 0.080 0.000 2.287 74 L HA 0.592 4.942 4.340 0.017 0.000 0.287 74 L C -0.547 176.368 176.870 0.074 0.000 1.022 74 L CA -0.378 54.513 54.840 0.086 0.000 0.814 74 L CB 1.701 43.806 42.059 0.078 0.000 1.217 74 L HN 0.525 nan 8.230 nan 0.000 0.420 75 I N 2.813 123.422 120.570 0.066 0.000 2.337 75 I HA 0.139 4.320 4.170 0.017 0.000 0.285 75 I C 0.741 176.877 176.117 0.032 0.000 1.041 75 I CA 0.073 61.404 61.300 0.052 0.000 1.199 75 I CB 1.266 39.291 38.000 0.043 0.000 1.370 75 I HN 0.651 nan 8.210 nan 0.000 0.470 76 S N 3.312 119.032 115.700 0.034 0.000 2.629 76 S HA 0.392 4.872 4.470 0.017 0.000 0.236 76 S C 0.827 175.434 174.600 0.012 0.000 1.010 76 S CA -0.486 57.725 58.200 0.018 0.000 0.981 76 S CB 0.378 63.589 63.200 0.018 0.000 0.919 76 S HN 0.591 nan 8.310 nan 0.000 0.514 77 A N 1.062 123.895 122.820 0.021 0.000 2.521 77 A HA 0.614 4.944 4.320 0.017 0.000 0.237 77 A C 0.964 178.543 177.584 -0.009 0.000 1.087 77 A CA 0.509 52.553 52.037 0.012 0.000 0.777 77 A CB -0.719 18.303 19.000 0.038 0.000 1.035 77 A HN 1.726 nan 8.150 nan 0.000 0.510 78 G N -1.510 107.280 108.800 -0.015 0.000 2.316 78 G HA2 0.448 4.419 3.960 0.017 0.000 0.468 78 G HA3 0.448 4.419 3.960 0.017 0.000 0.468 78 G C -1.015 173.872 174.900 -0.022 0.000 1.523 78 G CA -0.361 44.722 45.100 -0.028 0.000 0.972 78 G HN 1.280 nan 8.290 nan 0.000 0.667 79 V N 1.049 120.949 119.914 -0.024 0.000 2.904 79 V HA 0.626 4.757 4.120 0.017 0.000 0.305 79 V C 1.624 177.711 176.094 -0.012 0.000 1.067 79 V CA 0.693 62.983 62.300 -0.016 0.000 1.044 79 V CB 1.228 33.043 31.823 -0.014 0.000 1.050 79 V HN 1.688 nan 8.190 nan 0.000 0.475 80 A N 3.498 126.313 122.820 -0.008 0.000 1.859 80 A HA 0.293 4.624 4.320 0.017 0.000 0.212 80 A C 0.760 178.342 177.584 -0.002 0.000 1.238 80 A CA 1.016 53.050 52.037 -0.005 0.000 0.613 80 A CB 0.075 19.072 19.000 -0.006 0.000 0.904 80 A HN 1.005 nan 8.150 nan 0.000 0.457 81 R N -1.558 118.941 120.500 -0.000 0.000 2.934 81 R HA 0.289 4.639 4.340 0.017 0.000 0.291 81 R C -1.487 174.814 176.300 0.002 0.000 0.773 81 R CA -0.343 55.758 56.100 0.002 0.000 0.894 81 R CB -0.834 29.466 30.300 0.000 0.000 1.464 81 R HN 0.129 nan 8.270 nan 0.000 0.363 82 K N 2.174 122.576 120.400 0.004 0.000 2.166 82 K HA 0.613 4.944 4.320 0.017 0.000 0.245 82 K C -2.336 174.267 176.600 0.005 0.000 0.967 82 K CA -2.248 54.041 56.287 0.004 0.000 0.863 82 K CB 1.224 33.727 32.500 0.005 0.000 1.107 82 K HN 0.323 nan 8.250 nan 0.000 0.436 83 P HA 0.197 nan 4.420 nan 0.000 0.276 83 P C 0.186 177.490 177.300 0.006 0.000 1.253 83 P CA 0.163 63.266 63.100 0.004 0.000 0.766 83 P CB 1.040 32.742 31.700 0.003 0.000 0.845 84 G N 2.781 111.585 108.800 0.007 0.000 2.397 84 G HA2 -0.232 3.739 3.960 0.017 0.000 0.211 84 G HA3 -0.232 3.739 3.960 0.017 0.000 0.211 84 G C 0.214 175.121 174.900 0.012 0.000 1.077 84 G CA -0.415 44.691 45.100 0.009 0.000 0.649 84 G HN 0.490 nan 8.290 nan 0.000 0.511 85 M N 3.356 122.964 119.600 0.013 0.000 2.268 85 M HA 0.268 4.759 4.480 0.017 0.000 0.349 85 M C 0.703 177.014 176.300 0.019 0.000 1.485 85 M CA 0.405 55.716 55.300 0.019 0.000 1.094 85 M CB 0.283 32.893 32.600 0.018 0.000 1.843 85 M HN 0.648 nan 8.290 nan 0.000 0.460 86 D N 4.103 124.518 120.400 0.024 0.000 2.539 86 D HA 0.202 4.852 4.640 0.017 0.000 0.276 86 D C 0.546 176.865 176.300 0.033 0.000 1.206 86 D CA -0.547 53.467 54.000 0.023 0.000 1.081 86 D CB 0.596 41.407 40.800 0.019 0.000 1.142 86 D HN 0.499 nan 8.370 nan 0.000 0.595 87 R N -0.514 120.002 120.500 0.027 0.000 2.127 87 R HA -0.103 4.247 4.340 0.017 0.000 0.238 87 R C 2.221 178.562 176.300 0.068 0.000 1.134 87 R CA 1.352 57.472 56.100 0.033 0.000 0.975 87 R CB -0.299 30.005 30.300 0.005 0.000 0.865 87 R HN 0.372 nan 8.270 nan 0.000 0.447 88 S N 0.197 115.937 115.700 0.066 0.000 2.439 88 S HA -0.060 4.420 4.470 0.017 0.000 0.224 88 S C 1.254 175.948 174.600 0.156 0.000 1.029 88 S CA 0.578 58.846 58.200 0.112 0.000 0.946 88 S CB 0.042 63.282 63.200 0.068 0.000 0.797 88 S HN 0.167 nan 8.310 nan 0.000 0.504 89 D N 1.531 121.990 120.400 0.098 0.000 2.117 89 D HA -0.059 4.591 4.640 0.017 0.000 0.197 89 D C 1.890 178.234 176.300 0.073 0.000 0.987 89 D CA 0.678 54.725 54.000 0.079 0.000 0.829 89 D CB -0.277 40.553 40.800 0.050 0.000 0.961 89 D HN 0.291 nan 8.370 nan 0.000 0.460 90 L N -0.156 121.113 121.223 0.076 0.000 2.109 90 L HA -0.100 4.250 4.340 0.017 0.000 0.207 90 L C 2.180 179.082 176.870 0.054 0.000 1.086 90 L CA 0.988 55.860 54.840 0.052 0.000 0.760 90 L CB -0.624 41.464 42.059 0.049 0.000 0.910 90 L HN 0.008 nan 8.230 nan 0.000 0.437 91 F N 1.059 120.989 119.950 -0.034 0.000 2.146 91 F HA -0.190 4.344 4.527 0.012 0.000 0.298 91 F C 2.358 178.109 175.800 -0.080 0.000 1.096 91 F CA 1.495 59.456 58.000 -0.065 0.000 1.275 91 F CB -0.245 38.722 39.000 -0.055 0.000 1.008 91 F HN 0.152 nan 8.300 nan 0.000 0.480 92 N N 0.403 119.117 118.700 0.023 0.000 2.223 92 N HA -0.142 4.609 4.740 0.017 0.000 0.185 92 N C 2.007 177.454 175.510 -0.105 0.000 1.016 92 N CA 1.479 54.515 53.050 -0.023 0.000 0.863 92 N CB -0.300 38.295 38.487 0.179 0.000 0.983 92 N HN 0.263 nan 8.380 nan 0.000 0.429 93 V N 1.930 121.793 119.914 -0.084 0.000 2.323 93 V HA -0.129 4.002 4.120 0.017 0.000 0.244 93 V C 1.840 177.846 176.094 -0.146 0.000 1.041 93 V CA 1.248 63.506 62.300 -0.070 0.000 1.025 93 V CB -0.381 31.425 31.823 -0.028 0.000 0.656 93 V HN 0.261 nan 8.190 nan 0.000 0.451 94 N N 0.645 119.217 118.700 -0.213 0.000 2.188 94 N HA -0.086 4.665 4.740 0.017 0.000 0.184 94 N C 1.839 177.124 175.510 -0.375 0.000 1.018 94 N CA 1.547 54.454 53.050 -0.239 0.000 0.858 94 N CB -0.467 37.909 38.487 -0.185 0.000 0.989 94 N HN 0.476 nan 8.380 nan 0.000 0.426 95 A N 0.592 122.995 122.820 -0.694 0.000 1.902 95 A HA 0.013 4.344 4.320 0.017 0.000 0.217 95 A C 2.375 179.618 177.584 -0.569 0.000 1.181 95 A CA 1.857 53.304 52.037 -0.982 0.000 0.623 95 A CB -1.132 16.654 19.000 -2.022 0.000 0.818 95 A HN 0.347 nan 8.150 nan 0.000 0.443 96 G N 0.001 108.649 108.800 -0.253 0.000 2.402 96 G HA2 -0.153 3.817 3.960 0.017 0.000 0.216 96 G HA3 -0.153 3.817 3.960 0.017 0.000 0.216 96 G C 1.526 176.428 174.900 0.004 0.000 1.162 96 G CA 1.057 46.190 45.100 0.056 0.000 0.777 96 G HN 0.466 nan 8.290 nan 0.000 0.539 97 I N 0.437 120.978 120.570 -0.050 0.000 2.099 97 I HA -0.216 3.965 4.170 0.017 0.000 0.239 97 I C 2.826 178.927 176.117 -0.027 0.000 1.066 97 I CA 0.883 62.168 61.300 -0.025 0.000 1.324 97 I CB -0.528 37.452 38.000 -0.033 0.000 1.037 97 I HN 0.024 nan 8.210 nan 0.000 0.401 98 V N 0.908 120.777 119.914 -0.076 0.000 2.317 98 V HA -0.365 3.766 4.120 0.017 0.000 0.251 98 V C 2.564 178.639 176.094 -0.032 0.000 1.065 98 V CA 1.957 64.217 62.300 -0.068 0.000 1.049 98 V CB -0.833 30.913 31.823 -0.128 0.000 0.651 98 V HN 0.414 nan 8.190 nan 0.000 0.450 99 K N 0.282 120.673 120.400 -0.016 0.000 2.001 99 K HA -0.197 4.133 4.320 0.017 0.000 0.208 99 K C 2.144 178.765 176.600 0.035 0.000 1.048 99 K CA 1.837 58.152 56.287 0.046 0.000 0.932 99 K CB -0.647 31.954 32.500 0.168 0.000 0.715 99 K HN 0.630 nan 8.250 nan 0.000 0.437 100 N N 0.851 119.572 118.700 0.035 0.000 2.018 100 N HA -0.212 4.538 4.740 0.017 0.000 0.196 100 N C 2.126 177.639 175.510 0.004 0.000 1.043 100 N CA 1.625 54.689 53.050 0.022 0.000 0.856 100 N CB -0.189 38.316 38.487 0.030 0.000 1.042 100 N HN 0.120 nan 8.380 nan 0.000 0.423 101 L N 0.787 122.014 121.223 0.006 0.000 2.017 101 L HA -0.136 4.215 4.340 0.017 0.000 0.208 101 L C 2.658 179.520 176.870 -0.013 0.000 1.073 101 L CA 0.854 55.690 54.840 -0.007 0.000 0.745 101 L CB -0.546 41.526 42.059 0.021 0.000 0.894 101 L HN 0.059 nan 8.230 nan 0.000 0.432 102 V N -0.453 119.461 119.914 0.000 0.000 2.469 102 V HA -0.327 3.804 4.120 0.017 0.000 0.251 102 V C 2.435 178.531 176.094 0.004 0.000 1.064 102 V CA 1.681 63.985 62.300 0.007 0.000 1.066 102 V CB -0.547 31.282 31.823 0.010 0.000 0.667 102 V HN 0.500 nan 8.190 nan 0.000 0.461 103 Q N -0.891 118.908 119.800 -0.001 0.000 2.172 103 Q HA -0.184 4.166 4.340 0.017 0.000 0.200 103 Q C 2.414 178.403 176.000 -0.020 0.000 0.964 103 Q CA 1.245 57.045 55.803 -0.005 0.000 0.855 103 Q CB -0.042 28.695 28.738 -0.001 0.000 0.918 103 Q HN 0.707 nan 8.270 nan 0.000 0.444 104 Q N -0.561 119.216 119.800 -0.037 0.000 2.123 104 Q HA -0.089 4.261 4.340 0.017 0.000 0.199 104 Q C 2.182 178.145 176.000 -0.061 0.000 0.966 104 Q CA 1.127 56.890 55.803 -0.068 0.000 0.845 104 Q CB 0.119 28.786 28.738 -0.119 0.000 0.907 104 Q HN 0.236 nan 8.270 nan 0.000 0.439 105 V N 1.363 121.253 119.914 -0.040 0.000 2.343 105 V HA -0.262 3.869 4.120 0.017 0.000 0.247 105 V C 2.307 178.398 176.094 -0.005 0.000 1.051 105 V CA 1.922 64.210 62.300 -0.020 0.000 1.036 105 V CB -0.873 30.954 31.823 0.007 0.000 0.654 105 V HN 0.365 nan 8.190 nan 0.000 0.451 106 A N -0.642 122.180 122.820 0.003 0.000 1.968 106 A HA -0.193 4.138 4.320 0.017 0.000 0.217 106 A C 2.339 179.925 177.584 0.003 0.000 1.169 106 A CA 1.838 53.884 52.037 0.014 0.000 0.638 106 A CB -0.365 18.648 19.000 0.022 0.000 0.812 106 A HN 0.519 nan 8.150 nan 0.000 0.446 107 K N -1.060 119.333 120.400 -0.012 0.000 2.062 107 K HA -0.076 4.254 4.320 0.017 0.000 0.205 107 K C 1.700 178.285 176.600 -0.024 0.000 1.051 107 K CA 1.756 58.032 56.287 -0.018 0.000 0.941 107 K CB -0.055 32.428 32.500 -0.028 0.000 0.719 107 K HN 0.440 nan 8.250 nan 0.000 0.440 108 T N -0.577 113.956 114.554 -0.035 0.000 3.021 108 T HA 0.004 4.364 4.350 0.017 0.000 0.245 108 T C 0.897 175.578 174.700 -0.031 0.000 1.028 108 T CA 0.731 62.805 62.100 -0.044 0.000 1.139 108 T CB 0.194 69.018 68.868 -0.073 0.000 0.884 108 T HN 0.497 nan 8.240 nan 0.000 0.457 109 C N 1.701 120.989 119.300 -0.021 0.000 3.465 109 C HA 0.490 4.960 4.460 0.017 0.000 0.193 109 C C -1.683 173.313 174.990 0.011 0.000 1.515 109 C CA -1.945 57.069 59.018 -0.007 0.000 1.340 109 C CB 0.123 27.858 27.740 -0.009 0.000 1.928 109 C HN 0.195 nan 8.230 nan 0.000 0.510 110 P HA -0.150 nan 4.420 nan 0.000 0.219 110 P C 1.115 178.435 177.300 0.033 0.000 1.146 110 P CA 1.723 64.840 63.100 0.028 0.000 0.808 110 P CB 0.110 31.823 31.700 0.023 0.000 0.779 111 K N -0.582 119.833 120.400 0.025 0.000 2.417 111 K HA 0.278 4.608 4.320 0.017 0.000 0.196 111 K C 1.070 177.694 176.600 0.039 0.000 1.023 111 K CA -0.278 56.024 56.287 0.026 0.000 1.122 111 K CB -0.208 32.302 32.500 0.016 0.000 0.850 111 K HN 0.071 nan 8.250 nan 0.000 0.521 112 A N 1.014 123.862 122.820 0.046 0.000 2.407 112 A HA 0.156 4.487 4.320 0.017 0.000 0.248 112 A C 0.154 177.803 177.584 0.108 0.000 1.082 112 A CA -0.405 51.670 52.037 0.064 0.000 0.785 112 A CB 0.158 19.190 19.000 0.054 0.000 1.020 112 A HN 0.360 nan 8.150 nan 0.000 0.489 113 C N 2.120 121.506 119.300 0.143 0.000 2.576 113 C HA 0.403 4.873 4.460 0.017 0.000 0.401 113 C C 0.373 175.518 174.990 0.258 0.000 1.314 113 C CA 0.026 59.206 59.018 0.270 0.000 1.855 113 C CB -1.667 26.250 27.740 0.295 0.000 2.537 113 C HN 0.583 nan 8.230 nan 0.000 0.578 114 I N 3.140 123.908 120.570 0.331 0.000 2.362 114 I HA 0.505 4.685 4.170 0.017 0.000 0.289 114 I C 0.784 177.129 176.117 0.380 0.000 0.994 114 I CA 0.331 61.790 61.300 0.265 0.000 1.158 114 I CB 1.147 39.257 38.000 0.183 0.000 1.315 114 I HN 0.784 nan 8.210 nan 0.000 0.451 115 G N 6.996 115.968 108.800 0.286 0.000 2.437 115 G HA2 0.686 4.657 3.960 0.017 0.000 0.315 115 G HA3 0.686 4.657 3.960 0.017 0.000 0.315 115 G C -0.676 174.302 174.900 0.130 0.000 1.210 115 G CA -0.392 44.870 45.100 0.269 0.000 0.943 115 G HN 0.468 nan 8.290 nan 0.000 0.471 116 I N 2.897 123.515 120.570 0.079 0.000 2.312 116 I HA 0.262 4.443 4.170 0.017 0.000 0.291 116 I C 0.747 176.835 176.117 -0.048 0.000 1.031 116 I CA -0.245 61.064 61.300 0.014 0.000 1.293 116 I CB 1.551 39.553 38.000 0.004 0.000 1.403 116 I HN 0.487 nan 8.210 nan 0.000 0.484 117 I N 2.859 123.407 120.570 -0.037 0.000 3.616 117 I HA 0.026 4.207 4.170 0.017 0.000 0.296 117 I C 0.836 176.929 176.117 -0.039 0.000 1.226 117 I CA 0.302 61.568 61.300 -0.057 0.000 1.394 117 I CB 0.082 38.068 38.000 -0.023 0.000 1.171 117 I HN 0.457 nan 8.210 nan 0.000 0.442 118 T N 3.494 118.030 114.554 -0.030 0.000 2.849 118 T HA -0.032 4.328 4.350 0.017 0.000 0.289 118 T C 0.246 174.924 174.700 -0.036 0.000 1.010 118 T CA 0.355 62.435 62.100 -0.034 0.000 1.161 118 T CB -0.225 68.614 68.868 -0.048 0.000 0.989 118 T HN 0.129 nan 8.240 nan 0.000 0.523 119 N N 3.912 122.603 118.700 -0.016 0.000 2.508 119 N HA 0.336 5.086 4.740 0.017 0.000 0.285 119 N C -2.399 173.112 175.510 0.001 0.000 1.144 119 N CA -1.708 51.344 53.050 0.004 0.000 0.978 119 N CB 1.106 39.610 38.487 0.029 0.000 1.180 119 N HN 0.345 nan 8.380 nan 0.000 0.484 120 P HA 0.110 nan 4.420 nan 0.000 0.281 120 P C 0.939 178.226 177.300 -0.022 0.000 1.286 120 P CA -0.236 62.878 63.100 0.025 0.000 0.772 120 P CB 0.873 32.602 31.700 0.048 0.000 0.862 121 V N 3.269 123.155 119.914 -0.047 0.000 2.332 121 V HA -0.287 3.843 4.120 0.017 0.000 0.248 121 V C 2.078 178.017 176.094 -0.257 0.000 1.055 121 V CA 1.950 64.159 62.300 -0.151 0.000 1.038 121 V CB -1.142 30.538 31.823 -0.238 0.000 0.651 121 V HN 0.497 nan 8.190 nan 0.000 0.450 122 N N 0.078 118.571 118.700 -0.345 0.000 2.184 122 N HA -0.163 4.587 4.740 0.017 0.000 0.190 122 N C 1.751 177.265 175.510 0.006 0.000 1.011 122 N CA 2.143 55.004 53.050 -0.315 0.000 0.867 122 N CB -0.411 37.980 38.487 -0.160 0.000 0.993 122 N HN 0.542 nan 8.380 nan 0.000 0.433 123 T N -1.310 113.236 114.554 -0.012 0.000 3.038 123 T HA 0.012 4.373 4.350 0.017 0.000 0.244 123 T C 1.975 176.655 174.700 -0.033 0.000 1.016 123 T CA 1.114 63.233 62.100 0.031 0.000 1.098 123 T CB -0.221 68.724 68.868 0.129 0.000 0.954 123 T HN 0.443 nan 8.240 nan 0.000 0.469 124 T N 1.195 115.711 114.554 -0.062 0.000 2.867 124 T HA -0.032 4.328 4.350 0.017 0.000 0.268 124 T C 2.045 176.670 174.700 -0.125 0.000 1.057 124 T CA 0.689 62.721 62.100 -0.113 0.000 1.136 124 T CB -0.914 67.886 68.868 -0.114 0.000 0.874 124 T HN 0.139 nan 8.240 nan 0.000 0.466 125 V N 2.267 122.101 119.914 -0.132 0.000 2.343 125 V HA -0.103 4.028 4.120 0.017 0.000 0.247 125 V C 3.252 179.074 176.094 -0.454 0.000 1.051 125 V CA 1.657 63.827 62.300 -0.216 0.000 1.036 125 V CB -1.451 30.302 31.823 -0.117 0.000 0.654 125 V HN 0.680 nan 8.190 nan 0.000 0.451 126 A N -0.149 122.321 122.820 -0.583 0.000 1.933 126 A HA -0.172 4.158 4.320 0.017 0.000 0.218 126 A C 2.183 179.683 177.584 -0.141 0.000 1.175 126 A CA 1.855 53.618 52.037 -0.458 0.000 0.628 126 A CB -0.544 18.344 19.000 -0.188 0.000 0.814 126 A HN 0.513 nan 8.150 nan 0.000 0.444 127 I N -0.234 120.277 120.570 -0.099 0.000 2.163 127 I HA -0.318 3.862 4.170 0.017 0.000 0.243 127 I C 3.003 179.090 176.117 -0.049 0.000 1.085 127 I CA 1.138 62.419 61.300 -0.031 0.000 1.347 127 I CB -0.376 37.579 38.000 -0.075 0.000 1.044 127 I HN 0.370 nan 8.210 nan 0.000 0.408 128 A N 0.762 123.532 122.820 -0.082 0.000 1.883 128 A HA -0.219 4.112 4.320 0.017 0.000 0.217 128 A C 2.564 180.081 177.584 -0.112 0.000 1.186 128 A CA 2.060 54.061 52.037 -0.061 0.000 0.624 128 A CB -1.017 17.963 19.000 -0.032 0.000 0.822 128 A HN 0.443 nan 8.150 nan 0.000 0.444 129 A N -0.484 122.226 122.820 -0.183 0.000 1.917 129 A HA -0.196 4.135 4.320 0.017 0.000 0.219 129 A C 1.928 179.220 177.584 -0.487 0.000 1.182 129 A CA 1.889 53.633 52.037 -0.487 0.000 0.633 129 A CB -0.457 18.416 19.000 -0.212 0.000 0.819 129 A HN 0.486 nan 8.150 nan 0.000 0.448 130 E N -0.270 119.809 120.200 -0.200 0.000 2.152 130 E HA -0.070 4.291 4.350 0.017 0.000 0.192 130 E C 2.176 178.728 176.600 -0.079 0.000 0.983 130 E CA 1.125 57.457 56.400 -0.112 0.000 0.818 130 E CB -0.558 29.132 29.700 -0.017 0.000 0.758 130 E HN 0.416 nan 8.360 nan 0.000 0.467 131 V N 1.356 121.234 119.914 -0.059 0.000 2.427 131 V HA -0.203 3.928 4.120 0.017 0.000 0.248 131 V C 2.438 178.517 176.094 -0.025 0.000 1.051 131 V CA 1.186 63.472 62.300 -0.024 0.000 1.048 131 V CB -0.442 31.380 31.823 -0.003 0.000 0.666 131 V HN 0.168 nan 8.190 nan 0.000 0.456 132 L N -0.562 120.628 121.223 -0.055 0.000 2.072 132 L HA -0.110 4.241 4.340 0.017 0.000 0.205 132 L C 2.609 179.507 176.870 0.047 0.000 1.079 132 L CA 1.430 56.284 54.840 0.023 0.000 0.752 132 L CB -0.584 41.550 42.059 0.124 0.000 0.906 132 L HN 0.242 nan 8.230 nan 0.000 0.436 133 K N 0.332 120.704 120.400 -0.046 0.000 2.097 133 K HA -0.236 4.094 4.320 0.017 0.000 0.206 133 K C 2.097 178.711 176.600 0.024 0.000 1.049 133 K CA 1.273 57.574 56.287 0.022 0.000 0.933 133 K CB -0.173 32.307 32.500 -0.034 0.000 0.717 133 K HN 0.191 nan 8.250 nan 0.000 0.442 134 K N 0.701 121.101 120.400 0.001 0.000 2.288 134 K HA -0.034 4.297 4.320 0.017 0.000 0.201 134 K C 1.774 178.382 176.600 0.013 0.000 1.048 134 K CA 0.807 57.097 56.287 0.005 0.000 0.956 134 K CB 0.091 32.589 32.500 -0.003 0.000 0.746 134 K HN 0.122 nan 8.250 nan 0.000 0.461 135 A N -0.010 122.822 122.820 0.021 0.000 2.178 135 A HA 0.202 4.532 4.320 0.017 0.000 0.211 135 A C 1.195 178.798 177.584 0.033 0.000 1.157 135 A CA 0.689 52.740 52.037 0.024 0.000 0.780 135 A CB -0.203 18.812 19.000 0.026 0.000 0.828 135 A HN 0.415 nan 8.150 nan 0.000 0.476 136 G N -0.901 107.926 108.800 0.046 0.000 2.225 136 G HA2 -0.151 3.820 3.960 0.017 0.000 0.264 136 G HA3 -0.151 3.820 3.960 0.017 0.000 0.264 136 G C 0.628 175.564 174.900 0.060 0.000 1.060 136 G CA 0.823 45.955 45.100 0.052 0.000 0.833 136 G HN 1.719 nan 8.290 nan 0.000 0.498 137 V N -4.124 115.842 119.914 0.087 0.000 3.382 137 V HA 0.485 4.616 4.120 0.017 0.000 0.296 137 V C 0.725 176.894 176.094 0.125 0.000 1.529 137 V CA -0.255 62.094 62.300 0.080 0.000 1.048 137 V CB -0.346 31.512 31.823 0.060 0.000 0.878 137 V HN 0.745 nan 8.190 nan 0.000 0.442 138 Y N 3.194 123.499 120.300 0.009 0.000 2.677 138 Y HA 0.410 4.974 4.550 0.023 0.000 0.335 138 Y C -0.021 175.878 175.900 -0.001 0.000 1.162 138 Y CA -0.202 57.904 58.100 0.009 0.000 1.483 138 Y CB 0.226 38.697 38.460 0.017 0.000 1.209 138 Y HN 0.461 nan 8.280 nan 0.000 0.528 139 D N 5.961 126.144 120.400 -0.363 0.000 2.440 139 D HA 0.128 4.778 4.640 0.017 0.000 0.239 139 D C 0.614 176.503 176.300 -0.685 0.000 1.084 139 D CA -0.562 53.178 54.000 -0.432 0.000 0.843 139 D CB 1.082 41.776 40.800 -0.178 0.000 1.097 139 D HN 0.741 nan 8.370 nan 0.000 0.531 140 K N 3.186 123.103 120.400 -0.804 0.000 2.365 140 K HA -0.055 4.276 4.320 0.017 0.000 0.199 140 K C 0.412 176.796 176.600 -0.360 0.000 1.045 140 K CA 0.631 56.532 56.287 -0.643 0.000 0.962 140 K CB 0.126 32.365 32.500 -0.435 0.000 0.759 140 K HN 0.098 nan 8.250 nan 0.000 0.469 141 N N 1.201 119.724 118.700 -0.296 0.000 2.550 141 N HA -0.034 4.717 4.740 0.017 0.000 0.186 141 N C 0.421 175.764 175.510 -0.277 0.000 1.110 141 N CA 0.810 53.729 53.050 -0.219 0.000 0.912 141 N CB 0.338 38.761 38.487 -0.106 0.000 0.968 141 N HN 0.385 nan 8.380 nan 0.000 0.448 142 K N -0.364 119.853 120.400 -0.304 0.000 2.438 142 K HA 0.183 4.514 4.320 0.017 0.000 0.206 142 K C -0.509 175.980 176.600 -0.184 0.000 1.081 142 K CA -0.267 55.937 56.287 -0.138 0.000 1.053 142 K CB 1.005 33.512 32.500 0.012 0.000 0.908 142 K HN -0.066 nan 8.250 nan 0.000 0.556 143 L N 1.168 122.156 121.223 -0.392 0.000 2.305 143 L HA 0.503 4.854 4.340 0.017 0.000 0.284 143 L C -1.462 175.194 176.870 -0.358 0.000 1.013 143 L CA -0.443 54.312 54.840 -0.142 0.000 0.819 143 L CB 0.511 42.660 42.059 0.150 0.000 1.227 143 L HN -0.134 nan 8.230 nan 0.000 0.417 144 F N 2.831 122.870 119.950 0.148 0.000 2.556 144 F HA 0.683 5.221 4.527 0.019 0.000 0.314 144 F C 0.772 176.582 175.800 0.017 0.000 1.106 144 F CA -0.848 57.213 58.000 0.102 0.000 0.911 144 F CB 2.007 41.102 39.000 0.158 0.000 1.190 144 F HN 0.571 nan 8.300 nan 0.000 0.448 145 G N 1.637 110.551 108.800 0.189 0.000 2.325 145 G HA2 0.485 4.455 3.960 0.017 0.000 0.298 145 G HA3 0.485 4.455 3.960 0.017 0.000 0.298 145 G C -0.903 173.882 174.900 -0.193 0.000 1.134 145 G CA -0.533 44.595 45.100 0.048 0.000 0.876 145 G HN 0.490 nan 8.290 nan 0.000 0.452 146 V N 3.047 122.763 119.914 -0.330 0.000 2.405 146 V HA 0.183 4.314 4.120 0.017 0.000 0.264 146 V C 1.368 177.116 176.094 -0.578 0.000 1.048 146 V CA 0.592 62.572 62.300 -0.534 0.000 0.966 146 V CB 0.635 32.239 31.823 -0.365 0.000 1.015 146 V HN 0.958 nan 8.190 nan 0.000 0.477 147 T N -0.848 113.403 114.554 -0.505 0.000 3.085 147 T HA -0.013 4.347 4.350 0.017 0.000 0.264 147 T C 1.434 176.036 174.700 -0.164 0.000 1.019 147 T CA 0.302 62.149 62.100 -0.422 0.000 0.910 147 T CB 0.105 68.843 68.868 -0.217 0.000 1.059 147 T HN 0.525 nan 8.240 nan 0.000 0.542 148 T N 2.530 116.982 114.554 -0.170 0.000 2.803 148 T HA -0.043 4.318 4.350 0.017 0.000 0.269 148 T C 1.645 176.334 174.700 -0.017 0.000 1.052 148 T CA 0.928 62.996 62.100 -0.054 0.000 1.136 148 T CB -0.436 68.433 68.868 0.002 0.000 0.864 148 T HN 0.224 nan 8.240 nan 0.000 0.467 149 L N 1.863 123.089 121.223 0.005 0.000 2.079 149 L HA -0.127 4.223 4.340 0.017 0.000 0.210 149 L C 1.785 178.652 176.870 -0.005 0.000 1.081 149 L CA 1.779 56.633 54.840 0.022 0.000 0.752 149 L CB -0.741 41.363 42.059 0.074 0.000 0.896 149 L HN 0.133 nan 8.230 nan 0.000 0.433 150 D N -0.680 119.741 120.400 0.036 0.000 2.117 150 D HA -0.170 4.481 4.640 0.017 0.000 0.197 150 D C 2.242 178.505 176.300 -0.061 0.000 0.987 150 D CA 1.487 55.479 54.000 -0.013 0.000 0.829 150 D CB -0.022 40.793 40.800 0.025 0.000 0.961 150 D HN 0.339 nan 8.370 nan 0.000 0.460 151 I N 1.564 122.108 120.570 -0.043 0.000 2.142 151 I HA -0.220 3.960 4.170 0.017 0.000 0.240 151 I C 2.595 178.660 176.117 -0.086 0.000 1.078 151 I CA 0.766 62.036 61.300 -0.049 0.000 1.343 151 I CB -0.531 37.459 38.000 -0.017 0.000 1.046 151 I HN 0.062 nan 8.210 nan 0.000 0.405 152 I N -0.966 119.553 120.570 -0.086 0.000 2.286 152 I HA -0.243 3.937 4.170 0.017 0.000 0.248 152 I C 2.582 178.563 176.117 -0.227 0.000 1.115 152 I CA 1.396 62.629 61.300 -0.112 0.000 1.392 152 I CB -0.551 37.407 38.000 -0.070 0.000 1.065 152 I HN 0.071 nan 8.210 nan 0.000 0.418 153 R N 1.362 121.675 120.500 -0.311 0.000 2.083 153 R HA -0.104 4.246 4.340 0.017 0.000 0.237 153 R C 2.575 178.354 176.300 -0.868 0.000 1.137 153 R CA 1.946 57.634 56.100 -0.687 0.000 0.951 153 R CB -0.500 29.479 30.300 -0.535 0.000 0.851 153 R HN 0.434 nan 8.270 nan 0.000 0.434 154 S N 0.977 116.431 115.700 -0.410 0.000 2.359 154 S HA -0.129 4.351 4.470 0.017 0.000 0.224 154 S C 1.544 176.046 174.600 -0.163 0.000 1.035 154 S CA 1.490 59.553 58.200 -0.228 0.000 1.018 154 S CB -0.353 62.785 63.200 -0.103 0.000 0.876 154 S HN 0.349 nan 8.310 nan 0.000 0.448 155 N N 1.324 119.939 118.700 -0.142 0.000 2.069 155 N HA -0.085 4.665 4.740 0.017 0.000 0.191 155 N C 1.840 177.317 175.510 -0.055 0.000 1.031 155 N CA 1.716 54.726 53.050 -0.066 0.000 0.852 155 N CB -1.179 37.275 38.487 -0.054 0.000 1.018 155 N HN 0.368 nan 8.380 nan 0.000 0.423 156 T N 1.312 115.780 114.554 -0.144 0.000 2.708 156 T HA -0.052 4.309 4.350 0.017 0.000 0.266 156 T C 1.593 176.370 174.700 0.127 0.000 1.037 156 T CA 0.933 63.000 62.100 -0.055 0.000 1.146 156 T CB -0.330 68.460 68.868 -0.130 0.000 0.865 156 T HN 0.081 nan 8.240 nan 0.000 0.435 157 F N 1.109 121.064 119.950 0.009 0.000 2.146 157 F HA 0.001 4.538 4.527 0.017 0.000 0.298 157 F C 2.547 178.363 175.800 0.027 0.000 1.096 157 F CA -0.433 57.570 58.000 0.005 0.000 1.275 157 F CB -1.647 37.342 39.000 -0.018 0.000 1.008 157 F HN -0.016 nan 8.300 nan 0.000 0.480 158 V N 0.373 120.414 119.914 0.212 0.000 2.261 158 V HA -0.282 3.848 4.120 0.017 0.000 0.246 158 V C 2.705 178.908 176.094 0.181 0.000 1.047 158 V CA 1.858 64.284 62.300 0.210 0.000 1.015 158 V CB -1.440 30.505 31.823 0.204 0.000 0.642 158 V HN 0.338 nan 8.190 nan 0.000 0.446 159 A N -0.532 122.364 122.820 0.126 0.000 1.940 159 A HA -0.301 4.030 4.320 0.017 0.000 0.219 159 A C 2.285 179.922 177.584 0.088 0.000 1.176 159 A CA 2.171 54.263 52.037 0.090 0.000 0.631 159 A CB -0.523 18.514 19.000 0.061 0.000 0.814 159 A HN 0.682 nan 8.150 nan 0.000 0.446 160 E N -0.535 119.731 120.200 0.110 0.000 2.017 160 E HA -0.208 4.153 4.350 0.017 0.000 0.193 160 E C 1.950 178.599 176.600 0.081 0.000 0.997 160 E CA 1.397 57.853 56.400 0.094 0.000 0.804 160 E CB -0.274 29.497 29.700 0.118 0.000 0.757 160 E HN 0.405 nan 8.360 nan 0.000 0.448 161 L N 1.211 122.497 121.223 0.105 0.000 2.043 161 L HA -0.188 4.163 4.340 0.017 0.000 0.212 161 L C 1.985 178.902 176.870 0.079 0.000 1.075 161 L CA 1.845 56.744 54.840 0.099 0.000 0.752 161 L CB -0.117 42.034 42.059 0.153 0.000 0.891 161 L HN 0.008 nan 8.230 nan 0.000 0.432 162 K N -0.510 119.940 120.400 0.083 0.000 2.367 162 K HA 0.294 4.624 4.320 0.017 0.000 0.194 162 K C 1.162 177.773 176.600 0.019 0.000 1.027 162 K CA 0.701 57.009 56.287 0.036 0.000 1.075 162 K CB -0.057 32.456 32.500 0.022 0.000 0.845 162 K HN 0.427 nan 8.250 nan 0.000 0.529 163 G N 2.785 111.603 108.800 0.031 0.000 2.249 163 G HA2 -0.253 3.717 3.960 0.017 0.000 0.273 163 G HA3 -0.253 3.717 3.960 0.017 0.000 0.273 163 G C -0.057 174.854 174.900 0.018 0.000 1.036 163 G CA 0.363 45.476 45.100 0.021 0.000 0.824 163 G HN 0.097 nan 8.290 nan 0.000 0.504 164 K N -0.264 120.151 120.400 0.025 0.000 2.090 164 K HA 0.408 4.739 4.320 0.017 0.000 0.249 164 K C 0.620 177.235 176.600 0.025 0.000 0.995 164 K CA -0.685 55.614 56.287 0.021 0.000 0.914 164 K CB 0.557 33.072 32.500 0.025 0.000 1.057 164 K HN 0.176 nan 8.250 nan 0.000 0.462 165 Q N 1.770 121.581 119.800 0.019 0.000 2.286 165 Q HA 0.097 4.447 4.340 0.017 0.000 0.267 165 Q C -1.689 174.323 176.000 0.020 0.000 1.028 165 Q CA -1.688 54.126 55.803 0.018 0.000 0.901 165 Q CB 0.360 29.106 28.738 0.013 0.000 1.183 165 Q HN 0.243 nan 8.270 nan 0.000 0.392 166 P HA -0.137 nan 4.420 nan 0.000 0.215 166 P C 1.045 178.351 177.300 0.010 0.000 1.153 166 P CA 1.411 64.522 63.100 0.019 0.000 0.853 166 P CB 0.221 31.931 31.700 0.017 0.000 0.788 167 G N -0.523 108.282 108.800 0.008 0.000 2.625 167 G HA2 -0.203 3.767 3.960 0.017 0.000 0.214 167 G HA3 -0.203 3.767 3.960 0.017 0.000 0.214 167 G C 1.347 176.252 174.900 0.009 0.000 1.132 167 G CA 0.356 45.460 45.100 0.006 0.000 0.782 167 G HN 0.310 nan 8.290 nan 0.000 0.538 168 E N -0.866 119.341 120.200 0.012 0.000 2.340 168 E HA 0.127 4.488 4.350 0.017 0.000 0.194 168 E C 0.314 176.926 176.600 0.019 0.000 0.996 168 E CA -0.308 56.100 56.400 0.014 0.000 0.869 168 E CB 0.598 30.306 29.700 0.013 0.000 0.835 168 E HN 0.183 nan 8.360 nan 0.000 0.493 169 V N 1.709 121.636 119.914 0.023 0.000 2.546 169 V HA 0.197 4.327 4.120 0.017 0.000 0.284 169 V C -0.251 175.859 176.094 0.026 0.000 1.050 169 V CA -0.192 62.128 62.300 0.033 0.000 0.981 169 V CB 1.398 33.249 31.823 0.047 0.000 0.990 169 V HN 0.058 nan 8.190 nan 0.000 0.474 170 E N 3.521 123.741 120.200 0.034 0.000 2.283 170 E HA 0.489 4.849 4.350 0.017 0.000 0.258 170 E C -1.480 175.143 176.600 0.038 0.000 0.893 170 E CA -0.351 56.065 56.400 0.028 0.000 0.798 170 E CB 1.811 31.527 29.700 0.026 0.000 1.242 170 E HN 0.386 nan 8.360 nan 0.000 0.414 171 V N 6.490 126.420 119.914 0.026 0.000 2.370 171 V HA 0.472 4.602 4.120 0.017 0.000 0.279 171 V C -2.096 174.012 176.094 0.022 0.000 1.029 171 V CA -1.981 60.336 62.300 0.029 0.000 0.870 171 V CB 1.219 33.048 31.823 0.009 0.000 0.984 171 V HN 0.678 nan 8.190 nan 0.000 0.451 172 P HA 0.279 nan 4.420 nan 0.000 0.271 172 P C -0.871 176.441 177.300 0.021 0.000 1.216 172 P CA -0.032 63.090 63.100 0.036 0.000 0.771 172 P CB 0.836 32.567 31.700 0.052 0.000 0.864 173 V N 4.867 124.787 119.914 0.010 0.000 2.577 173 V HA 0.506 4.636 4.120 0.017 0.000 0.303 173 V C 0.361 176.434 176.094 -0.034 0.000 1.042 173 V CA -0.573 61.721 62.300 -0.011 0.000 0.872 173 V CB 1.441 33.252 31.823 -0.019 0.000 0.998 173 V HN 0.471 nan 8.190 nan 0.000 0.423 174 I N 1.532 122.062 120.570 -0.066 0.000 3.170 174 I HA 1.075 5.256 4.170 0.017 0.000 0.312 174 I C 0.678 176.595 176.117 -0.333 0.000 1.085 174 I CA 0.014 61.203 61.300 -0.184 0.000 0.999 174 I CB 2.242 40.204 38.000 -0.064 0.000 1.233 174 I HN 0.902 nan 8.210 nan 0.000 0.467 175 G N 1.550 109.842 108.800 -0.846 0.000 2.936 175 G HA2 0.133 4.103 3.960 0.017 0.000 0.237 175 G HA3 0.133 4.103 3.960 0.017 0.000 0.237 175 G C -0.002 174.698 174.900 -0.332 0.000 1.403 175 G CA -0.114 44.538 45.100 -0.745 0.000 1.011 175 G HN 1.490 nan 8.290 nan 0.000 0.568 176 G N -2.345 106.370 108.800 -0.142 0.000 3.211 176 G HA2 0.564 4.534 3.960 0.017 0.000 0.262 176 G HA3 0.564 4.534 3.960 0.017 0.000 0.262 176 G C -0.180 174.643 174.900 -0.127 0.000 1.352 176 G CA 0.783 45.787 45.100 -0.160 0.000 1.004 176 G HN 1.239 nan 8.290 nan 0.000 0.559 177 H N -0.961 117.931 119.070 -0.296 0.000 2.674 177 H HA 0.448 5.014 4.556 0.016 0.000 0.274 177 H C 0.221 175.458 175.328 -0.152 0.000 1.121 177 H CA 0.052 55.965 56.048 -0.226 0.000 1.132 177 H CB 0.114 29.706 29.762 -0.282 0.000 1.606 177 H HN 0.482 nan 8.280 nan 0.000 0.558 178 S N -1.235 114.360 115.700 -0.175 0.000 2.548 178 S HA 0.617 5.097 4.470 0.017 0.000 0.276 178 S C 0.695 175.232 174.600 -0.105 0.000 1.129 178 S CA -0.334 57.765 58.200 -0.168 0.000 0.931 178 S CB 2.011 65.135 63.200 -0.127 0.000 1.068 178 S HN 0.594 nan 8.310 nan 0.000 0.480 179 G N 1.773 110.516 108.800 -0.094 0.000 2.583 179 G HA2 -0.329 3.642 3.960 0.017 0.000 0.292 179 G HA3 -0.329 3.642 3.960 0.017 0.000 0.292 179 G C 0.927 175.802 174.900 -0.043 0.000 1.203 179 G CA 1.365 46.430 45.100 -0.058 0.000 0.987 179 G HN 2.140 nan 8.290 nan 0.000 0.554 180 V N -0.570 119.326 119.914 -0.030 0.000 3.380 180 V HA 0.205 4.336 4.120 0.017 0.000 0.268 180 V C 2.726 178.809 176.094 -0.018 0.000 1.168 180 V CA 2.743 65.030 62.300 -0.021 0.000 1.156 180 V CB -0.857 30.954 31.823 -0.021 0.000 0.785 180 V HN 1.718 nan 8.190 nan 0.000 0.487 181 T N -1.247 113.293 114.554 -0.023 0.000 3.118 181 T HA 0.222 4.582 4.350 0.017 0.000 0.260 181 T C 0.628 175.302 174.700 -0.044 0.000 1.139 181 T CA 0.311 62.401 62.100 -0.016 0.000 1.085 181 T CB -0.803 68.062 68.868 -0.005 0.000 0.934 181 T HN 0.518 nan 8.240 nan 0.000 0.518 182 I N 2.023 122.564 120.570 -0.048 0.000 2.312 182 I HA 0.385 4.565 4.170 0.017 0.000 0.291 182 I C -0.616 175.487 176.117 -0.024 0.000 1.031 182 I CA -0.878 60.393 61.300 -0.049 0.000 1.293 182 I CB 1.332 39.299 38.000 -0.055 0.000 1.403 182 I HN 0.090 nan 8.210 nan 0.000 0.484 183 L N 10.614 131.820 121.223 -0.028 0.000 2.384 183 L HA 0.550 4.900 4.340 0.017 0.000 0.261 183 L C -2.483 174.391 176.870 0.008 0.000 1.024 183 L CA -2.092 52.749 54.840 0.002 0.000 0.899 183 L CB 0.901 42.962 42.059 0.002 0.000 1.243 183 L HN 0.250 nan 8.230 nan 0.000 0.449 184 P HA 0.179 nan 4.420 nan 0.000 0.281 184 P C -0.676 176.630 177.300 0.011 0.000 1.252 184 P CA -0.117 62.982 63.100 -0.002 0.000 0.778 184 P CB 0.968 32.652 31.700 -0.027 0.000 0.895 185 L N 4.751 125.986 121.223 0.019 0.000 2.449 185 L HA 0.225 4.576 4.340 0.017 0.000 0.255 185 L C 1.752 178.645 176.870 0.039 0.000 1.167 185 L CA -0.396 54.470 54.840 0.043 0.000 1.090 185 L CB -0.223 41.872 42.059 0.061 0.000 1.385 185 L HN 0.305 nan 8.230 nan 0.000 0.411 186 L N 0.428 121.641 121.223 -0.016 0.000 2.131 186 L HA -0.186 4.165 4.340 0.017 0.000 0.210 186 L C 2.660 179.662 176.870 0.221 0.000 1.092 186 L CA 1.359 56.184 54.840 -0.025 0.000 0.759 186 L CB -0.407 41.369 42.059 -0.473 0.000 0.903 186 L HN 0.740 nan 8.230 nan 0.000 0.435 187 S N -0.572 115.219 115.700 0.152 0.000 2.442 187 S HA -0.225 4.255 4.470 0.017 0.000 0.236 187 S C 1.649 176.327 174.600 0.131 0.000 1.007 187 S CA 0.909 59.203 58.200 0.156 0.000 0.965 187 S CB -0.307 62.962 63.200 0.115 0.000 0.773 187 S HN 0.570 nan 8.310 nan 0.000 0.504 188 Q N 0.696 120.568 119.800 0.120 0.000 2.280 188 Q HA 0.285 4.635 4.340 0.017 0.000 0.201 188 Q C -0.679 175.382 176.000 0.101 0.000 0.890 188 Q CA -0.184 55.676 55.803 0.096 0.000 0.947 188 Q CB 0.632 29.418 28.738 0.080 0.000 1.081 188 Q HN 0.399 nan 8.270 nan 0.000 0.502 189 V N 3.509 123.512 119.914 0.148 0.000 2.427 189 V HA 0.160 4.291 4.120 0.017 0.000 0.268 189 V C -2.116 174.025 176.094 0.078 0.000 1.046 189 V CA -1.694 60.690 62.300 0.141 0.000 0.970 189 V CB 0.202 32.175 31.823 0.251 0.000 1.001 189 V HN 0.075 nan 8.190 nan 0.000 0.476 190 P HA 0.256 nan 4.420 nan 0.000 0.267 190 P C 1.011 178.308 177.300 -0.005 0.000 1.205 190 P CA 0.999 64.112 63.100 0.021 0.000 0.765 190 P CB 0.726 32.439 31.700 0.022 0.000 0.828 191 G N 1.404 110.189 108.800 -0.025 0.000 2.179 191 G HA2 -0.150 3.821 3.960 0.017 0.000 0.260 191 G HA3 -0.150 3.821 3.960 0.017 0.000 0.260 191 G C -0.028 174.817 174.900 -0.091 0.000 0.977 191 G CA 0.193 45.266 45.100 -0.044 0.000 0.641 191 G HN 0.776 nan 8.290 nan 0.000 0.533 192 V N -1.771 118.060 119.914 -0.139 0.000 2.841 192 V HA 0.956 5.086 4.120 0.017 0.000 0.310 192 V C -0.044 175.794 176.094 -0.427 0.000 1.090 192 V CA -0.014 62.104 62.300 -0.303 0.000 0.930 192 V CB 1.787 33.373 31.823 -0.395 0.000 1.014 192 V HN 1.274 nan 8.190 nan 0.000 0.425 193 S N 2.893 118.297 115.700 -0.494 0.000 2.648 193 S HA 0.939 5.419 4.470 0.017 0.000 0.305 193 S C -1.045 173.135 174.600 -0.701 0.000 1.094 193 S CA -0.649 57.287 58.200 -0.440 0.000 0.983 193 S CB 1.741 64.833 63.200 -0.180 0.000 1.101 193 S HN 0.725 nan 8.310 nan 0.000 0.514 194 F N 0.283 120.216 119.950 -0.028 0.000 2.576 194 F HA 0.568 5.105 4.527 0.018 0.000 0.313 194 F C 0.921 176.689 175.800 -0.053 0.000 1.078 194 F CA -0.777 57.196 58.000 -0.044 0.000 0.921 194 F CB 2.007 40.970 39.000 -0.062 0.000 1.232 194 F HN 0.828 nan 8.300 nan 0.000 0.459 195 T N -2.560 112.069 114.554 0.124 0.000 2.754 195 T HA 0.178 4.538 4.350 0.017 0.000 0.286 195 T C 0.974 175.680 174.700 0.010 0.000 0.997 195 T CA -0.359 61.770 62.100 0.048 0.000 0.982 195 T CB 1.103 69.987 68.868 0.028 0.000 1.027 195 T HN 0.816 nan 8.240 nan 0.000 0.529 196 E N -0.316 119.874 120.200 -0.017 0.000 2.110 196 E HA -0.200 4.160 4.350 0.017 0.000 0.193 196 E C 2.148 178.697 176.600 -0.084 0.000 0.988 196 E CA 1.052 57.416 56.400 -0.060 0.000 0.804 196 E CB -0.036 29.657 29.700 -0.011 0.000 0.745 196 E HN 0.730 nan 8.360 nan 0.000 0.458 197 Q N 0.939 120.715 119.800 -0.039 0.000 2.046 197 Q HA -0.177 4.174 4.340 0.017 0.000 0.200 197 Q C 1.671 177.639 176.000 -0.053 0.000 0.975 197 Q CA 1.864 57.646 55.803 -0.035 0.000 0.836 197 Q CB 0.021 28.752 28.738 -0.012 0.000 0.896 197 Q HN 0.269 nan 8.270 nan 0.000 0.428 198 E N -0.945 119.239 120.200 -0.026 0.000 2.038 198 E HA -0.192 4.168 4.350 0.017 0.000 0.195 198 E C 1.989 178.512 176.600 -0.127 0.000 1.000 198 E CA 1.610 58.002 56.400 -0.012 0.000 0.803 198 E CB -0.130 29.645 29.700 0.125 0.000 0.750 198 E HN 0.185 nan 8.360 nan 0.000 0.448 199 V N 1.212 121.002 119.914 -0.207 0.000 2.287 199 V HA -0.321 3.809 4.120 0.017 0.000 0.248 199 V C 2.276 178.123 176.094 -0.412 0.000 1.053 199 V CA 2.007 64.055 62.300 -0.419 0.000 1.027 199 V CB -0.733 30.739 31.823 -0.586 0.000 0.646 199 V HN 0.367 nan 8.190 nan 0.000 0.447 200 A N -0.442 122.192 122.820 -0.311 0.000 1.898 200 A HA -0.214 4.116 4.320 0.017 0.000 0.216 200 A C 2.005 179.552 177.584 -0.061 0.000 1.181 200 A CA 1.842 53.804 52.037 -0.124 0.000 0.620 200 A CB -0.573 18.413 19.000 -0.023 0.000 0.819 200 A HN 0.546 nan 8.150 nan 0.000 0.442 201 D N 0.242 120.594 120.400 -0.080 0.000 2.078 201 D HA -0.137 4.514 4.640 0.017 0.000 0.193 201 D C 1.998 178.251 176.300 -0.078 0.000 0.990 201 D CA 1.265 55.225 54.000 -0.067 0.000 0.827 201 D CB -0.486 40.276 40.800 -0.062 0.000 0.975 201 D HN 0.417 nan 8.370 nan 0.000 0.451 202 L N 0.674 121.834 121.223 -0.105 0.000 2.012 202 L HA -0.188 4.163 4.340 0.017 0.000 0.210 202 L C 2.597 179.444 176.870 -0.038 0.000 1.073 202 L CA 1.369 56.157 54.840 -0.087 0.000 0.748 202 L CB -0.695 41.257 42.059 -0.179 0.000 0.891 202 L HN 0.048 nan 8.230 nan 0.000 0.431 203 T N -1.067 113.453 114.554 -0.057 0.000 2.746 203 T HA -0.220 4.141 4.350 0.017 0.000 0.267 203 T C 1.940 176.663 174.700 0.037 0.000 1.039 203 T CA 1.373 63.483 62.100 0.017 0.000 1.142 203 T CB -0.107 68.824 68.868 0.105 0.000 0.866 203 T HN 0.055 nan 8.240 nan 0.000 0.444 204 K N 1.257 121.670 120.400 0.022 0.000 2.057 204 K HA 0.036 4.367 4.320 0.017 0.000 0.206 204 K C 2.357 178.956 176.600 -0.003 0.000 1.050 204 K CA 1.186 57.481 56.287 0.013 0.000 0.935 204 K CB -0.206 32.295 32.500 0.002 0.000 0.715 204 K HN 0.213 nan 8.250 nan 0.000 0.439 205 R N 0.091 120.577 120.500 -0.024 0.000 2.073 205 R HA -0.046 4.304 4.340 0.017 0.000 0.234 205 R C 2.182 178.529 176.300 0.079 0.000 1.134 205 R CA 1.715 57.779 56.100 -0.060 0.000 0.952 205 R CB -0.388 29.784 30.300 -0.214 0.000 0.850 205 R HN 0.174 nan 8.270 nan 0.000 0.433 206 I N 1.039 121.713 120.570 0.173 0.000 2.151 206 I HA -0.340 3.840 4.170 0.017 0.000 0.243 206 I C 2.373 178.536 176.117 0.077 0.000 1.080 206 I CA 1.683 63.100 61.300 0.195 0.000 1.339 206 I CB -0.255 37.815 38.000 0.116 0.000 1.039 206 I HN 0.351 nan 8.210 nan 0.000 0.409 207 Q N 0.062 119.882 119.800 0.034 0.000 2.297 207 Q HA -0.061 4.290 4.340 0.017 0.000 0.204 207 Q C 0.912 176.900 176.000 -0.021 0.000 0.962 207 Q CA 0.810 56.609 55.803 -0.007 0.000 0.879 207 Q CB 0.021 28.757 28.738 -0.004 0.000 0.947 207 Q HN 0.541 nan 8.270 nan 0.000 0.462 208 N N -0.732 117.967 118.700 -0.003 0.000 2.235 208 N HA 0.195 4.946 4.740 0.017 0.000 0.231 208 N C 0.521 176.032 175.510 0.002 0.000 1.177 208 N CA 0.230 53.272 53.050 -0.014 0.000 0.874 208 N CB 0.981 39.456 38.487 -0.019 0.000 1.097 208 N HN 0.096 nan 8.380 nan 0.000 0.518 209 A N 0.687 123.532 122.820 0.042 0.000 2.019 209 A HA 0.016 4.346 4.320 0.017 0.000 0.219 209 A C 2.243 179.854 177.584 0.046 0.000 1.164 209 A CA 1.746 53.841 52.037 0.096 0.000 0.644 209 A CB -0.770 18.373 19.000 0.239 0.000 0.805 209 A HN 0.304 nan 8.150 nan 0.000 0.449 210 G N -0.740 108.060 108.800 -0.001 0.000 2.446 210 G HA2 -0.215 3.756 3.960 0.017 0.000 0.217 210 G HA3 -0.215 3.756 3.960 0.017 0.000 0.217 210 G C 1.583 176.476 174.900 -0.012 0.000 1.168 210 G CA 1.681 46.769 45.100 -0.020 0.000 0.771 210 G HN 0.421 nan 8.290 nan 0.000 0.551 211 T N 0.300 114.844 114.554 -0.016 0.000 2.746 211 T HA -0.096 4.265 4.350 0.017 0.000 0.267 211 T C 2.071 176.765 174.700 -0.010 0.000 1.039 211 T CA 1.488 63.579 62.100 -0.015 0.000 1.142 211 T CB -0.228 68.628 68.868 -0.020 0.000 0.866 211 T HN 0.551 nan 8.240 nan 0.000 0.444 212 E N 0.390 120.586 120.200 -0.006 0.000 2.108 212 E HA -0.196 4.164 4.350 0.017 0.000 0.203 212 E C 2.145 178.747 176.600 0.004 0.000 1.022 212 E CA 1.583 57.980 56.400 -0.006 0.000 0.823 212 E CB -0.155 29.544 29.700 -0.001 0.000 0.744 212 E HN 0.289 nan 8.360 nan 0.000 0.456 213 V N 0.234 120.156 119.914 0.014 0.000 2.270 213 V HA -0.242 3.888 4.120 0.017 0.000 0.245 213 V C 2.466 178.562 176.094 0.004 0.000 1.043 213 V CA 1.518 63.826 62.300 0.013 0.000 1.014 213 V CB -0.405 31.429 31.823 0.018 0.000 0.645 213 V HN 0.214 nan 8.190 nan 0.000 0.447 214 V N 0.169 120.083 119.914 -0.001 0.000 2.282 214 V HA -0.348 3.783 4.120 0.017 0.000 0.249 214 V C 2.452 178.543 176.094 -0.004 0.000 1.057 214 V CA 2.437 64.735 62.300 -0.004 0.000 1.032 214 V CB -0.783 31.036 31.823 -0.007 0.000 0.645 214 V HN 0.645 nan 8.190 nan 0.000 0.447 215 E N 0.282 120.478 120.200 -0.006 0.000 2.058 215 E HA -0.238 4.122 4.350 0.017 0.000 0.194 215 E C 2.301 178.898 176.600 -0.006 0.000 0.997 215 E CA 1.461 57.856 56.400 -0.008 0.000 0.801 215 E CB -0.412 29.281 29.700 -0.011 0.000 0.746 215 E HN 0.618 nan 8.360 nan 0.000 0.450 216 A N 1.471 124.289 122.820 -0.004 0.000 1.969 216 A HA -0.168 4.163 4.320 0.017 0.000 0.218 216 A C 1.860 179.444 177.584 -0.001 0.000 1.169 216 A CA 1.178 53.214 52.037 -0.002 0.000 0.635 216 A CB -0.210 18.790 19.000 0.001 0.000 0.810 216 A HN 0.031 nan 8.150 nan 0.000 0.445 217 K N -0.707 119.693 120.400 0.000 0.000 2.486 217 K HA 0.264 4.595 4.320 0.017 0.000 0.194 217 K C 0.655 177.254 176.600 -0.002 0.000 1.033 217 K CA 0.476 56.763 56.287 -0.000 0.000 1.004 217 K CB -0.322 32.179 32.500 0.001 0.000 0.798 217 K HN 0.616 nan 8.250 nan 0.000 0.495 218 A N 1.175 123.994 122.820 -0.003 0.000 2.466 218 A HA -0.170 4.161 4.320 0.017 0.000 0.295 218 A C 1.004 178.587 177.584 -0.003 0.000 1.465 218 A CA 0.816 52.851 52.037 -0.003 0.000 0.744 218 A CB -2.312 16.686 19.000 -0.003 0.000 1.098 218 A HN 0.689 nan 8.150 nan 0.000 0.402 219 G N -1.954 106.844 108.800 -0.003 0.000 2.148 219 G HA2 0.007 3.978 3.960 0.017 0.000 0.254 219 G HA3 0.007 3.978 3.960 0.017 0.000 0.254 219 G C 1.633 176.531 174.900 -0.003 0.000 0.981 219 G CA 1.234 46.332 45.100 -0.003 0.000 0.670 219 G HN 2.322 nan 8.290 nan 0.000 0.528 220 G N -0.806 107.993 108.800 -0.002 0.000 2.939 220 G HA2 0.610 4.580 3.960 0.017 0.000 0.210 220 G HA3 0.610 4.580 3.960 0.017 0.000 0.210 220 G C 1.087 175.986 174.900 -0.002 0.000 1.160 220 G CA 1.544 46.642 45.100 -0.002 0.000 0.770 220 G HN 1.971 nan 8.290 nan 0.000 0.543 221 G N -0.723 108.076 108.800 -0.002 0.000 2.293 221 G HA2 0.401 4.372 3.960 0.017 0.000 0.282 221 G HA3 0.401 4.372 3.960 0.017 0.000 0.282 221 G C -0.253 174.646 174.900 -0.001 0.000 1.299 221 G CA 0.160 45.258 45.100 -0.002 0.000 1.018 221 G HN 1.072 nan 8.290 nan 0.000 0.478 222 S N -0.819 114.880 115.700 -0.001 0.000 2.837 222 S HA 0.877 5.357 4.470 0.017 0.000 0.314 222 S C 0.524 175.127 174.600 0.004 0.000 1.098 222 S CA 0.334 58.534 58.200 0.000 0.000 0.903 222 S CB 1.096 64.294 63.200 -0.003 0.000 1.310 222 S HN 2.429 nan 8.310 nan 0.000 0.581 223 A N 1.062 123.886 122.820 0.006 0.000 2.545 223 A HA 0.455 4.786 4.320 0.017 0.000 0.253 223 A C 1.114 178.703 177.584 0.009 0.000 1.074 223 A CA 0.461 52.504 52.037 0.010 0.000 0.760 223 A CB -0.849 18.158 19.000 0.012 0.000 1.005 223 A HN 1.089 nan 8.150 nan 0.000 0.506 224 T N 0.391 114.950 114.554 0.008 0.000 3.125 224 T HA 0.128 4.488 4.350 0.017 0.000 0.252 224 T C 1.593 176.298 174.700 0.007 0.000 0.981 224 T CA 0.554 62.658 62.100 0.007 0.000 1.069 224 T CB -0.481 68.389 68.868 0.003 0.000 1.091 224 T HN 0.306 nan 8.240 nan 0.000 0.460 225 L N 2.435 123.663 121.223 0.007 0.000 2.095 225 L HA 0.052 4.402 4.340 0.017 0.000 0.204 225 L C 3.149 180.023 176.870 0.007 0.000 1.080 225 L CA 1.579 56.423 54.840 0.007 0.000 0.759 225 L CB -0.652 41.411 42.059 0.007 0.000 0.914 225 L HN 0.467 nan 8.230 nan 0.000 0.439 226 S N -0.641 115.064 115.700 0.008 0.000 2.406 226 S HA -0.197 4.284 4.470 0.017 0.000 0.228 226 S C 1.936 176.540 174.600 0.007 0.000 1.020 226 S CA 0.898 59.100 58.200 0.005 0.000 0.965 226 S CB -0.342 62.860 63.200 0.003 0.000 0.798 226 S HN 0.227 nan 8.310 nan 0.000 0.488 227 M N 3.058 122.665 119.600 0.012 0.000 2.132 227 M HA 0.191 4.682 4.480 0.017 0.000 0.263 227 M C 2.111 178.420 176.300 0.015 0.000 1.065 227 M CA 1.442 56.752 55.300 0.017 0.000 1.122 227 M CB -1.519 31.094 32.600 0.021 0.000 1.365 227 M HN 0.371 nan 8.290 nan 0.000 0.411 228 G N -0.753 108.054 108.800 0.013 0.000 2.476 228 G HA2 -0.342 3.629 3.960 0.017 0.000 0.218 228 G HA3 -0.342 3.629 3.960 0.017 0.000 0.218 228 G C 1.401 176.310 174.900 0.015 0.000 1.164 228 G CA 1.364 46.472 45.100 0.014 0.000 0.768 228 G HN 0.542 nan 8.290 nan 0.000 0.560 229 Q N 0.752 120.558 119.800 0.011 0.000 2.084 229 Q HA 0.142 4.493 4.340 0.017 0.000 0.202 229 Q C 2.667 178.676 176.000 0.016 0.000 0.978 229 Q CA 2.025 57.834 55.803 0.010 0.000 0.844 229 Q CB -0.671 28.070 28.738 0.004 0.000 0.898 229 Q HN 0.380 nan 8.270 nan 0.000 0.426 230 A N 0.550 123.379 122.820 0.015 0.000 1.845 230 A HA -0.059 4.271 4.320 0.017 0.000 0.215 230 A C 2.352 179.967 177.584 0.051 0.000 1.195 230 A CA 2.127 54.178 52.037 0.023 0.000 0.616 230 A CB -1.434 17.571 19.000 0.009 0.000 0.832 230 A HN 0.559 nan 8.150 nan 0.000 0.443 231 A N -0.354 122.493 122.820 0.044 0.000 1.978 231 A HA 0.117 4.447 4.320 0.017 0.000 0.220 231 A C 2.452 180.089 177.584 0.088 0.000 1.170 231 A CA 2.240 54.322 52.037 0.075 0.000 0.636 231 A CB -0.915 18.113 19.000 0.046 0.000 0.810 231 A HN 1.078 nan 8.150 nan 0.000 0.448 232 A N -0.306 122.543 122.820 0.048 0.000 1.897 232 A HA -0.112 4.219 4.320 0.017 0.000 0.215 232 A C 2.243 179.837 177.584 0.017 0.000 1.181 232 A CA 1.558 53.610 52.037 0.025 0.000 0.620 232 A CB -0.496 18.512 19.000 0.013 0.000 0.821 232 A HN 0.572 nan 8.150 nan 0.000 0.443 233 R N -1.615 118.905 120.500 0.032 0.000 2.083 233 R HA -0.181 4.170 4.340 0.017 0.000 0.237 233 R C 1.966 178.279 176.300 0.021 0.000 1.137 233 R CA 1.995 58.109 56.100 0.022 0.000 0.951 233 R CB -0.517 29.804 30.300 0.034 0.000 0.851 233 R HN 0.444 nan 8.270 nan 0.000 0.434 234 F N 0.888 120.799 119.950 -0.064 0.000 2.102 234 F HA -0.022 4.516 4.527 0.018 0.000 0.298 234 F C 2.115 177.846 175.800 -0.116 0.000 1.105 234 F CA 2.005 59.949 58.000 -0.095 0.000 1.239 234 F CB -0.833 38.106 39.000 -0.102 0.000 0.991 234 F HN 0.143 nan 8.300 nan 0.000 0.474 235 G N 0.423 109.144 108.800 -0.131 0.000 2.418 235 G HA2 -0.216 3.754 3.960 0.017 0.000 0.217 235 G HA3 -0.216 3.754 3.960 0.017 0.000 0.217 235 G C 1.763 176.531 174.900 -0.219 0.000 1.158 235 G CA 1.094 46.079 45.100 -0.191 0.000 0.771 235 G HN 0.431 nan 8.290 nan 0.000 0.545 236 L N 0.714 121.846 121.223 -0.151 0.000 2.093 236 L HA -0.053 4.297 4.340 0.017 0.000 0.208 236 L C 3.162 179.931 176.870 -0.168 0.000 1.085 236 L CA 1.038 55.803 54.840 -0.125 0.000 0.755 236 L CB -0.364 41.652 42.059 -0.073 0.000 0.904 236 L HN 0.146 nan 8.230 nan 0.000 0.435 237 S N 0.021 115.584 115.700 -0.228 0.000 2.368 237 S HA -0.155 4.325 4.470 0.017 0.000 0.225 237 S C 1.968 176.381 174.600 -0.312 0.000 1.030 237 S CA 1.188 59.240 58.200 -0.247 0.000 0.999 237 S CB -0.251 62.788 63.200 -0.268 0.000 0.844 237 S HN 0.302 nan 8.310 nan 0.000 0.459 238 L N 1.122 122.057 121.223 -0.481 0.000 2.056 238 L HA -0.087 4.264 4.340 0.017 0.000 0.207 238 L C 2.245 178.969 176.870 -0.243 0.000 1.078 238 L CA 1.034 55.600 54.840 -0.458 0.000 0.749 238 L CB -0.415 41.255 42.059 -0.648 0.000 0.901 238 L HN 0.214 nan 8.230 nan 0.000 0.433 239 V N -0.159 119.637 119.914 -0.197 0.000 2.255 239 V HA -0.324 3.806 4.120 0.017 0.000 0.247 239 V C 2.585 178.624 176.094 -0.092 0.000 1.051 239 V CA 1.793 64.023 62.300 -0.115 0.000 1.018 239 V CB -0.675 31.095 31.823 -0.088 0.000 0.641 239 V HN 0.448 nan 8.190 nan 0.000 0.445 240 R N 0.062 120.504 120.500 -0.098 0.000 2.094 240 R HA -0.230 4.120 4.340 0.017 0.000 0.239 240 R C 2.434 178.696 176.300 -0.063 0.000 1.137 240 R CA 1.804 57.861 56.100 -0.072 0.000 0.943 240 R CB -0.751 29.506 30.300 -0.071 0.000 0.850 240 R HN 0.556 nan 8.270 nan 0.000 0.433 241 A N 1.079 123.850 122.820 -0.080 0.000 1.902 241 A HA -0.112 4.219 4.320 0.017 0.000 0.217 241 A C 2.213 179.772 177.584 -0.042 0.000 1.181 241 A CA 1.120 53.123 52.037 -0.058 0.000 0.623 241 A CB -0.505 18.453 19.000 -0.070 0.000 0.818 241 A HN 0.199 nan 8.150 nan 0.000 0.443 242 L N -0.768 120.423 121.223 -0.053 0.000 2.191 242 L HA -0.216 4.134 4.340 0.017 0.000 0.212 242 L C 2.591 179.448 176.870 -0.023 0.000 1.103 242 L CA 1.193 56.015 54.840 -0.031 0.000 0.769 242 L CB -0.428 41.611 42.059 -0.034 0.000 0.908 242 L HN 0.499 nan 8.230 nan 0.000 0.438 243 Q N -0.518 119.265 119.800 -0.029 0.000 2.432 243 Q HA 0.031 4.382 4.340 0.017 0.000 0.205 243 Q C 1.407 177.397 176.000 -0.016 0.000 0.945 243 Q CA 0.691 56.481 55.803 -0.021 0.000 0.924 243 Q CB 0.417 29.141 28.738 -0.024 0.000 1.016 243 Q HN 0.629 nan 8.270 nan 0.000 0.503 244 G N 1.555 110.345 108.800 -0.017 0.000 2.192 244 G HA2 -0.240 3.730 3.960 0.017 0.000 0.193 244 G HA3 -0.240 3.730 3.960 0.017 0.000 0.193 244 G C -0.160 174.733 174.900 -0.012 0.000 0.999 244 G CA -0.062 45.032 45.100 -0.011 0.000 0.659 244 G HN 0.336 nan 8.290 nan 0.000 0.503 245 E N 0.884 121.074 120.200 -0.018 0.000 2.373 245 E HA 0.422 4.782 4.350 0.017 0.000 0.267 245 E C 0.213 176.805 176.600 -0.013 0.000 1.032 245 E CA -0.189 56.201 56.400 -0.017 0.000 0.889 245 E CB 0.400 30.086 29.700 -0.024 0.000 0.984 245 E HN 0.241 nan 8.360 nan 0.000 0.425 246 Q N 1.962 121.757 119.800 -0.008 0.000 2.205 246 Q HA 0.319 4.670 4.340 0.017 0.000 0.249 246 Q C 0.540 176.540 176.000 -0.001 0.000 0.948 246 Q CA 0.146 55.947 55.803 -0.002 0.000 0.895 246 Q CB 1.665 30.404 28.738 0.000 0.000 1.249 246 Q HN 0.936 nan 8.270 nan 0.000 0.458 247 G N 0.358 109.160 108.800 0.005 0.000 2.179 247 G HA2 -0.250 3.721 3.960 0.017 0.000 0.257 247 G HA3 -0.250 3.721 3.960 0.017 0.000 0.257 247 G C 0.010 174.913 174.900 0.006 0.000 1.010 247 G CA 0.311 45.416 45.100 0.008 0.000 0.736 247 G HN 0.362 nan 8.290 nan 0.000 0.513 248 V N 0.772 120.686 119.914 -0.001 0.000 2.397 248 V HA 0.401 4.531 4.120 0.017 0.000 0.262 248 V C 0.707 176.805 176.094 0.007 0.000 1.047 248 V CA -0.237 62.057 62.300 -0.011 0.000 1.003 248 V CB 1.247 33.046 31.823 -0.039 0.000 1.037 248 V HN 0.258 nan 8.190 nan 0.000 0.480 249 V N 4.646 124.571 119.914 0.019 0.000 2.495 249 V HA 0.663 4.794 4.120 0.017 0.000 0.298 249 V C -0.317 175.812 176.094 0.058 0.000 1.031 249 V CA -0.527 61.800 62.300 0.046 0.000 0.871 249 V CB 1.954 33.806 31.823 0.049 0.000 0.988 249 V HN 0.902 nan 8.190 nan 0.000 0.432 250 E N 2.166 122.425 120.200 0.099 0.000 2.321 250 E HA 0.489 4.850 4.350 0.017 0.000 0.278 250 E C -1.277 175.429 176.600 0.177 0.000 0.902 250 E CA -0.366 56.123 56.400 0.149 0.000 0.758 250 E CB 1.703 31.526 29.700 0.205 0.000 1.213 250 E HN 0.733 nan 8.360 nan 0.000 0.426 251 C N 3.068 122.447 119.300 0.132 0.000 2.632 251 C HA 0.862 5.333 4.460 0.017 0.000 0.415 251 C C 0.261 175.300 174.990 0.082 0.000 1.332 251 C CA 0.027 59.106 59.018 0.102 0.000 1.874 251 C CB -1.011 26.759 27.740 0.050 0.000 2.596 251 C HN 0.654 nan 8.230 nan 0.000 0.590 252 A N 2.557 125.441 122.820 0.106 0.000 2.604 252 A HA 0.579 4.910 4.320 0.017 0.000 0.295 252 A C -1.458 176.221 177.584 0.159 0.000 1.067 252 A CA -0.508 51.566 52.037 0.061 0.000 0.683 252 A CB 0.498 19.561 19.000 0.104 0.000 1.281 252 A HN 0.714 nan 8.150 nan 0.000 0.407 253 Y N 2.177 122.464 120.300 -0.022 0.000 2.584 253 Y HA 0.429 4.988 4.550 0.014 0.000 0.351 253 Y C 0.260 176.239 175.900 0.130 0.000 1.030 253 Y CA 0.476 58.596 58.100 0.033 0.000 1.332 253 Y CB 0.339 38.779 38.460 -0.034 0.000 1.148 253 Y HN 0.864 nan 8.280 nan 0.000 0.528 254 V N 2.428 122.338 119.914 -0.007 0.000 3.102 254 V HA 0.502 4.633 4.120 0.017 0.000 0.312 254 V C -0.544 175.564 176.094 0.023 0.000 1.135 254 V CA -1.429 60.883 62.300 0.020 0.000 1.022 254 V CB 1.968 33.782 31.823 -0.014 0.000 1.056 254 V HN 0.606 nan 8.190 nan 0.000 0.436 255 E N 0.989 121.209 120.200 0.033 0.000 2.129 255 E HA 0.527 4.887 4.350 0.017 0.000 0.283 255 E C 0.274 176.776 176.600 -0.163 0.000 1.080 255 E CA 0.400 56.640 56.400 -0.266 0.000 0.867 255 E CB 0.648 30.170 29.700 -0.297 0.000 1.056 255 E HN 1.047 nan 8.360 nan 0.000 0.404 256 G N 3.413 112.127 108.800 -0.144 0.000 3.039 256 G HA2 0.104 4.075 3.960 0.017 0.000 0.159 256 G HA3 0.104 4.075 3.960 0.017 0.000 0.159 256 G C -0.461 174.377 174.900 -0.104 0.000 1.284 256 G CA -0.449 44.605 45.100 -0.076 0.000 0.996 256 G HN 0.693 nan 8.290 nan 0.000 0.592 257 D N -0.725 119.625 120.400 -0.083 0.000 2.382 257 D HA 0.335 4.985 4.640 0.017 0.000 0.240 257 D C 1.081 177.291 176.300 -0.149 0.000 1.146 257 D CA 0.034 53.966 54.000 -0.112 0.000 0.897 257 D CB 1.171 41.908 40.800 -0.105 0.000 1.197 257 D HN 0.482 nan 8.370 nan 0.000 0.432 258 G N 0.593 109.298 108.800 -0.158 0.000 3.279 258 G HA2 -0.127 3.843 3.960 0.017 0.000 0.230 258 G HA3 -0.127 3.843 3.960 0.017 0.000 0.230 258 G C 0.944 175.708 174.900 -0.226 0.000 1.230 258 G CA 0.069 45.069 45.100 -0.166 0.000 0.891 258 G HN 0.669 nan 8.290 nan 0.000 0.518 259 Q N -0.919 118.673 119.800 -0.347 0.000 2.181 259 Q HA -0.188 4.162 4.340 0.017 0.000 0.205 259 Q C 1.177 176.718 176.000 -0.764 0.000 0.980 259 Q CA 1.634 57.084 55.803 -0.588 0.000 0.862 259 Q CB -0.029 28.234 28.738 -0.791 0.000 0.905 259 Q HN 0.637 nan 8.270 nan 0.000 0.429 260 Y N -1.869 118.241 120.300 -0.317 0.000 2.678 260 Y HA 0.519 5.078 4.550 0.016 0.000 0.274 260 Y C 0.496 176.316 175.900 -0.134 0.000 1.114 260 Y CA 0.099 58.005 58.100 -0.322 0.000 1.274 260 Y CB 0.508 38.522 38.460 -0.743 0.000 1.438 260 Y HN 0.100 nan 8.280 nan 0.000 0.493 261 A N -0.329 122.533 122.820 0.070 0.000 2.594 261 A HA 0.541 4.872 4.320 0.017 0.000 0.291 261 A C 0.676 178.279 177.584 0.032 0.000 1.105 261 A CA -0.514 51.596 52.037 0.121 0.000 0.694 261 A CB 1.110 20.276 19.000 0.277 0.000 1.291 261 A HN 0.150 nan 8.150 nan 0.000 0.410 262 R N -0.286 120.199 120.500 -0.025 0.000 2.096 262 R HA -0.071 4.280 4.340 0.017 0.000 0.240 262 R C -0.517 175.488 176.300 -0.491 0.000 1.139 262 R CA 1.773 57.721 56.100 -0.253 0.000 0.952 262 R CB -0.298 29.823 30.300 -0.298 0.000 0.854 262 R HN 0.567 nan 8.270 nan 0.000 0.436 263 F N -0.424 119.496 119.950 -0.051 0.000 2.421 263 F HA 0.448 4.981 4.527 0.010 0.000 0.337 263 F C -0.501 175.219 175.800 -0.133 0.000 1.105 263 F CA -0.729 57.087 58.000 -0.307 0.000 1.049 263 F CB 1.466 40.041 39.000 -0.709 0.000 1.139 263 F HN -0.097 nan 8.300 nan 0.000 0.479 264 F N 1.431 121.272 119.950 -0.183 0.000 2.635 264 F HA 0.367 4.903 4.527 0.015 0.000 0.314 264 F C -0.671 175.211 175.800 0.137 0.000 1.119 264 F CA -0.703 57.354 58.000 0.095 0.000 1.000 264 F CB 1.670 40.761 39.000 0.151 0.000 1.278 264 F HN 0.313 nan 8.300 nan 0.000 0.446 265 S N 5.005 120.579 115.700 -0.211 0.000 2.489 265 S HA 0.658 5.138 4.470 0.017 0.000 0.277 265 S C -0.893 173.625 174.600 -0.136 0.000 1.230 265 S CA -0.162 57.992 58.200 -0.076 0.000 1.053 265 S CB 0.403 63.580 63.200 -0.038 0.000 0.955 265 S HN 0.732 nan 8.310 nan 0.000 0.488 266 Q N 3.246 123.096 119.800 0.084 0.000 2.630 266 Q HA 0.568 4.918 4.340 0.017 0.000 0.295 266 Q C -3.232 172.853 176.000 0.141 0.000 0.944 266 Q CA -2.492 53.405 55.803 0.157 0.000 0.766 266 Q CB 0.797 29.722 28.738 0.312 0.000 1.471 266 Q HN 0.281 nan 8.270 nan 0.000 0.416 267 P HA 0.150 nan 4.420 nan 0.000 0.267 267 P C -1.084 176.295 177.300 0.133 0.000 1.205 267 P CA 0.224 63.396 63.100 0.120 0.000 0.765 267 P CB 0.346 32.106 31.700 0.101 0.000 0.828 268 L N 3.561 124.872 121.223 0.145 0.000 2.349 268 L HA 0.399 4.750 4.340 0.017 0.000 0.278 268 L C -0.043 176.902 176.870 0.125 0.000 0.996 268 L CA -1.214 53.721 54.840 0.157 0.000 0.825 268 L CB 1.589 43.789 42.059 0.235 0.000 1.243 268 L HN 0.213 nan 8.230 nan 0.000 0.412 269 L N 4.112 125.394 121.223 0.099 0.000 2.410 269 L HA 0.269 4.619 4.340 0.017 0.000 0.273 269 L C -0.634 176.288 176.870 0.086 0.000 1.144 269 L CA 0.291 55.176 54.840 0.075 0.000 0.863 269 L CB 0.432 42.524 42.059 0.056 0.000 1.140 269 L HN 0.354 nan 8.230 nan 0.000 0.463 270 L N 5.121 126.381 121.223 0.062 0.000 2.325 270 L HA 0.842 5.192 4.340 0.017 0.000 0.278 270 L C 0.571 177.458 176.870 0.028 0.000 1.023 270 L CA 0.071 54.943 54.840 0.055 0.000 0.811 270 L CB 1.169 43.218 42.059 -0.016 0.000 1.249 270 L HN 0.762 nan 8.230 nan 0.000 0.431 271 G N 1.553 110.375 108.800 0.038 0.000 3.058 271 G HA2 0.345 4.315 3.960 0.017 0.000 0.282 271 G HA3 0.345 4.315 3.960 0.017 0.000 0.282 271 G C 0.159 175.069 174.900 0.018 0.000 1.248 271 G CA -0.422 44.690 45.100 0.021 0.000 0.822 271 G HN 0.442 nan 8.290 nan 0.000 0.579 272 K N -0.333 120.076 120.400 0.014 0.000 2.439 272 K HA 0.025 4.356 4.320 0.017 0.000 0.197 272 K C 0.707 177.320 176.600 0.021 0.000 1.041 272 K CA 0.845 57.138 56.287 0.010 0.000 0.970 272 K CB 0.011 32.514 32.500 0.005 0.000 0.773 272 K HN 0.341 nan 8.250 nan 0.000 0.479 273 N N -0.378 118.342 118.700 0.033 0.000 2.238 273 N HA 0.113 4.863 4.740 0.017 0.000 0.235 273 N C 0.048 175.603 175.510 0.075 0.000 1.209 273 N CA 0.046 53.120 53.050 0.039 0.000 0.879 273 N CB 1.720 40.218 38.487 0.019 0.000 1.136 273 N HN 0.193 nan 8.380 nan 0.000 0.517 274 G N 0.094 108.968 108.800 0.124 0.000 2.601 274 G HA2 -0.260 3.710 3.960 0.017 0.000 0.224 274 G HA3 -0.260 3.710 3.960 0.017 0.000 0.224 274 G C -0.595 174.460 174.900 0.259 0.000 1.171 274 G CA -0.577 44.687 45.100 0.274 0.000 1.009 274 G HN 0.026 nan 8.290 nan 0.000 0.589 275 V N 2.013 122.084 119.914 0.262 0.000 2.493 275 V HA 0.338 4.469 4.120 0.017 0.000 0.292 275 V C 1.533 177.684 176.094 0.096 0.000 1.016 275 V CA 1.965 64.379 62.300 0.190 0.000 1.097 275 V CB 1.133 33.019 31.823 0.106 0.000 0.947 275 V HN 0.923 nan 8.190 nan 0.000 0.479 276 E N 3.931 124.184 120.200 0.089 0.000 2.162 276 E HA 0.077 4.437 4.350 0.017 0.000 0.193 276 E C 0.739 177.364 176.600 0.043 0.000 0.953 276 E CA 0.549 56.981 56.400 0.053 0.000 0.849 276 E CB 0.417 30.146 29.700 0.047 0.000 0.810 276 E HN 0.770 nan 8.360 nan 0.000 0.470 277 E N -0.090 120.144 120.200 0.056 0.000 2.321 277 E HA 0.263 4.624 4.350 0.017 0.000 0.281 277 E C -1.296 175.344 176.600 0.067 0.000 0.910 277 E CA -0.712 55.717 56.400 0.049 0.000 0.770 277 E CB 1.177 30.902 29.700 0.042 0.000 1.225 277 E HN 0.003 nan 8.360 nan 0.000 0.417 278 R N 3.310 123.845 120.500 0.059 0.000 2.248 278 R HA 0.231 4.581 4.340 0.017 0.000 0.328 278 R C -0.121 176.226 176.300 0.077 0.000 1.067 278 R CA 0.060 56.206 56.100 0.077 0.000 0.924 278 R CB 0.784 31.121 30.300 0.062 0.000 1.013 278 R HN 0.247 nan 8.270 nan 0.000 0.454 279 K N 1.006 121.463 120.400 0.095 0.000 2.087 279 K HA 0.155 4.485 4.320 0.017 0.000 0.255 279 K C 0.200 176.862 176.600 0.102 0.000 0.988 279 K CA -0.465 55.874 56.287 0.087 0.000 0.915 279 K CB 1.464 34.014 32.500 0.083 0.000 1.043 279 K HN 0.340 nan 8.250 nan 0.000 0.457 280 S N 1.322 117.074 115.700 0.088 0.000 2.560 280 S HA 0.009 4.490 4.470 0.017 0.000 0.284 280 S C 1.371 176.045 174.600 0.123 0.000 1.327 280 S CA -0.509 57.751 58.200 0.100 0.000 1.055 280 S CB 0.104 63.350 63.200 0.076 0.000 0.868 280 S HN 0.591 nan 8.310 nan 0.000 0.506 281 I N 2.445 123.110 120.570 0.157 0.000 3.001 281 I HA 0.337 4.517 4.170 0.017 0.000 0.268 281 I C 1.111 177.300 176.117 0.119 0.000 1.267 281 I CA 0.433 61.831 61.300 0.164 0.000 1.472 281 I CB -1.225 36.908 38.000 0.222 0.000 1.089 281 I HN 0.847 nan 8.210 nan 0.000 0.468 282 G N 0.993 109.854 108.800 0.103 0.000 2.627 282 G HA2 -0.196 3.774 3.960 0.017 0.000 0.214 282 G HA3 -0.196 3.774 3.960 0.017 0.000 0.214 282 G C -0.268 174.680 174.900 0.079 0.000 1.331 282 G CA -0.240 44.909 45.100 0.082 0.000 0.891 282 G HN 0.282 nan 8.290 nan 0.000 0.539 283 T N 1.766 116.362 114.554 0.069 0.000 2.729 283 T HA 0.543 4.904 4.350 0.017 0.000 0.296 283 T C 0.803 175.545 174.700 0.070 0.000 0.928 283 T CA -0.098 62.041 62.100 0.065 0.000 1.045 283 T CB 0.447 69.349 68.868 0.057 0.000 0.902 283 T HN 0.559 nan 8.240 nan 0.000 0.500 284 L N 2.951 124.217 121.223 0.070 0.000 2.379 284 L HA 0.444 4.795 4.340 0.017 0.000 0.269 284 L C 1.275 178.193 176.870 0.080 0.000 1.084 284 L CA -0.903 53.982 54.840 0.075 0.000 0.802 284 L CB 1.105 43.202 42.059 0.063 0.000 1.175 284 L HN 0.694 nan 8.230 nan 0.000 0.448 285 S N 1.136 116.896 115.700 0.100 0.000 2.617 285 S HA 0.271 4.751 4.470 0.017 0.000 0.259 285 S C 1.116 175.785 174.600 0.114 0.000 1.301 285 S CA -0.070 58.197 58.200 0.112 0.000 0.984 285 S CB 1.340 64.622 63.200 0.137 0.000 0.954 285 S HN 0.704 nan 8.310 nan 0.000 0.572 286 A N 0.929 123.817 122.820 0.115 0.000 1.865 286 A HA -0.024 4.307 4.320 0.017 0.000 0.217 286 A C 1.905 179.556 177.584 0.111 0.000 1.191 286 A CA 1.794 53.889 52.037 0.098 0.000 0.623 286 A CB -1.346 17.709 19.000 0.091 0.000 0.826 286 A HN 0.965 nan 8.150 nan 0.000 0.444 287 F N 0.817 120.778 119.950 0.018 0.000 2.095 287 F HA -0.197 4.341 4.527 0.019 0.000 0.298 287 F C 2.195 177.999 175.800 0.007 0.000 1.104 287 F CA 2.361 60.368 58.000 0.012 0.000 1.232 287 F CB -0.317 38.690 39.000 0.011 0.000 0.987 287 F HN 0.376 nan 8.300 nan 0.000 0.475 288 E N -0.517 119.847 120.200 0.273 0.000 2.077 288 E HA -0.289 4.072 4.350 0.017 0.000 0.193 288 E C 2.107 178.714 176.600 0.011 0.000 0.989 288 E CA 1.298 57.788 56.400 0.150 0.000 0.800 288 E CB -0.290 29.501 29.700 0.152 0.000 0.746 288 E HN 0.363 nan 8.360 nan 0.000 0.452 289 Q N 1.165 120.975 119.800 0.016 0.000 2.096 289 Q HA -0.229 4.122 4.340 0.017 0.000 0.204 289 Q C 1.660 177.627 176.000 -0.055 0.000 0.982 289 Q CA 2.116 57.912 55.803 -0.011 0.000 0.850 289 Q CB -0.356 28.393 28.738 0.017 0.000 0.901 289 Q HN 0.212 nan 8.270 nan 0.000 0.422 290 N N -0.894 117.748 118.700 -0.096 0.000 2.084 290 N HA -0.158 4.592 4.740 0.017 0.000 0.190 290 N C 1.513 176.912 175.510 -0.185 0.000 1.030 290 N CA 1.888 54.849 53.050 -0.147 0.000 0.849 290 N CB -0.411 37.952 38.487 -0.208 0.000 1.012 290 N HN 0.352 nan 8.380 nan 0.000 0.423 291 A N 0.175 122.832 122.820 -0.271 0.000 1.930 291 A HA -0.057 4.274 4.320 0.017 0.000 0.217 291 A C 2.078 179.601 177.584 -0.101 0.000 1.175 291 A CA 1.063 52.964 52.037 -0.228 0.000 0.627 291 A CB -0.832 18.000 19.000 -0.279 0.000 0.815 291 A HN 0.424 nan 8.150 nan 0.000 0.443 292 L N 0.254 121.431 121.223 -0.077 0.000 1.955 292 L HA -0.184 4.167 4.340 0.017 0.000 0.213 292 L C 2.138 178.988 176.870 -0.034 0.000 1.072 292 L CA 2.670 57.479 54.840 -0.052 0.000 0.755 292 L CB -1.075 40.913 42.059 -0.119 0.000 0.888 292 L HN 0.536 nan 8.230 nan 0.000 0.432 293 E N -0.521 119.656 120.200 -0.039 0.000 2.108 293 E HA -0.276 4.084 4.350 0.017 0.000 0.203 293 E C 1.964 178.560 176.600 -0.006 0.000 1.022 293 E CA 1.403 57.798 56.400 -0.009 0.000 0.823 293 E CB -0.707 28.985 29.700 -0.014 0.000 0.744 293 E HN 0.738 nan 8.360 nan 0.000 0.456 294 G N 0.934 109.714 108.800 -0.032 0.000 2.443 294 G HA2 -0.241 3.729 3.960 0.017 0.000 0.219 294 G HA3 -0.241 3.729 3.960 0.017 0.000 0.219 294 G C 1.457 176.353 174.900 -0.008 0.000 1.131 294 G CA 0.746 45.829 45.100 -0.030 0.000 0.775 294 G HN 0.213 nan 8.290 nan 0.000 0.547 295 M N -0.194 119.409 119.600 0.005 0.000 2.349 295 M HA 0.142 4.633 4.480 0.017 0.000 0.266 295 M C 2.089 178.429 176.300 0.067 0.000 1.076 295 M CA 0.819 56.138 55.300 0.031 0.000 1.126 295 M CB -0.180 32.445 32.600 0.042 0.000 1.392 295 M HN 0.094 nan 8.290 nan 0.000 0.440 296 L N 1.745 123.015 121.223 0.078 0.000 2.051 296 L HA -0.278 4.073 4.340 0.017 0.000 0.214 296 L C 2.049 178.976 176.870 0.095 0.000 1.076 296 L CA 1.994 56.900 54.840 0.110 0.000 0.758 296 L CB -1.045 41.073 42.059 0.098 0.000 0.890 296 L HN 0.409 nan 8.230 nan 0.000 0.433 297 D N -1.869 118.568 120.400 0.062 0.000 2.194 297 D HA -0.087 4.563 4.640 0.017 0.000 0.204 297 D C 1.967 178.297 176.300 0.050 0.000 0.964 297 D CA 1.423 55.454 54.000 0.051 0.000 0.846 297 D CB 0.201 41.020 40.800 0.032 0.000 0.962 297 D HN 0.354 nan 8.370 nan 0.000 0.490 298 T N 1.695 116.275 114.554 0.044 0.000 2.684 298 T HA -0.165 4.195 4.350 0.017 0.000 0.267 298 T C 1.961 176.696 174.700 0.058 0.000 1.036 298 T CA 0.629 62.750 62.100 0.035 0.000 1.148 298 T CB -0.265 68.616 68.868 0.022 0.000 0.863 298 T HN 0.042 nan 8.240 nan 0.000 0.436 299 L N 0.963 122.243 121.223 0.095 0.000 2.056 299 L HA 0.063 4.413 4.340 0.017 0.000 0.207 299 L C 2.192 179.165 176.870 0.172 0.000 1.078 299 L CA 1.777 56.706 54.840 0.149 0.000 0.749 299 L CB -0.455 41.733 42.059 0.216 0.000 0.901 299 L HN 0.073 nan 8.230 nan 0.000 0.433 300 K N -0.630 119.859 120.400 0.148 0.000 2.147 300 K HA -0.163 4.167 4.320 0.017 0.000 0.205 300 K C 2.105 178.771 176.600 0.110 0.000 1.049 300 K CA 1.420 57.789 56.287 0.137 0.000 0.936 300 K CB -0.083 32.479 32.500 0.103 0.000 0.722 300 K HN 0.286 nan 8.250 nan 0.000 0.446 301 K N 0.712 121.159 120.400 0.079 0.000 2.057 301 K HA -0.131 4.200 4.320 0.017 0.000 0.206 301 K C 1.613 178.243 176.600 0.049 0.000 1.050 301 K CA 1.534 57.852 56.287 0.051 0.000 0.935 301 K CB -0.025 32.489 32.500 0.025 0.000 0.715 301 K HN 0.096 nan 8.250 nan 0.000 0.439 302 D N 1.022 121.456 120.400 0.055 0.000 2.104 302 D HA -0.174 4.476 4.640 0.017 0.000 0.194 302 D C 1.878 178.236 176.300 0.098 0.000 0.994 302 D CA 1.181 55.212 54.000 0.051 0.000 0.830 302 D CB -0.254 40.578 40.800 0.053 0.000 0.959 302 D HN 0.177 nan 8.370 nan 0.000 0.452 303 I N 1.178 121.844 120.570 0.160 0.000 2.179 303 I HA -0.260 3.921 4.170 0.017 0.000 0.242 303 I C 2.523 178.741 176.117 0.169 0.000 1.088 303 I CA 1.203 62.631 61.300 0.213 0.000 1.357 303 I CB -0.269 37.936 38.000 0.341 0.000 1.051 303 I HN -0.075 nan 8.210 nan 0.000 0.409 304 A N 0.559 123.459 122.820 0.134 0.000 1.940 304 A HA -0.232 4.099 4.320 0.017 0.000 0.219 304 A C 2.270 179.917 177.584 0.105 0.000 1.176 304 A CA 1.618 53.720 52.037 0.108 0.000 0.631 304 A CB -0.881 18.166 19.000 0.080 0.000 0.814 304 A HN 0.400 nan 8.150 nan 0.000 0.446 305 L N 0.080 121.355 121.223 0.087 0.000 2.079 305 L HA -0.093 4.257 4.340 0.017 0.000 0.210 305 L C 2.354 179.343 176.870 0.198 0.000 1.081 305 L CA 2.288 57.186 54.840 0.097 0.000 0.752 305 L CB -0.919 41.134 42.059 -0.010 0.000 0.896 305 L HN 0.314 nan 8.230 nan 0.000 0.433 306 G N -1.397 107.506 108.800 0.170 0.000 2.404 306 G HA2 -0.216 3.755 3.960 0.017 0.000 0.215 306 G HA3 -0.216 3.755 3.960 0.017 0.000 0.215 306 G C 1.402 176.407 174.900 0.175 0.000 1.174 306 G CA 0.672 45.869 45.100 0.162 0.000 0.780 306 G HN 0.509 nan 8.290 nan 0.000 0.537 307 E N 0.532 120.820 120.200 0.147 0.000 2.058 307 E HA -0.155 4.206 4.350 0.017 0.000 0.194 307 E C 2.409 179.087 176.600 0.130 0.000 0.997 307 E CA 1.296 57.774 56.400 0.129 0.000 0.801 307 E CB -0.143 29.631 29.700 0.123 0.000 0.746 307 E HN 0.554 nan 8.360 nan 0.000 0.450 308 E N 0.064 120.349 120.200 0.141 0.000 2.110 308 E HA -0.185 4.175 4.350 0.017 0.000 0.193 308 E C 1.806 178.489 176.600 0.140 0.000 0.988 308 E CA 0.711 57.183 56.400 0.120 0.000 0.804 308 E CB -0.181 29.588 29.700 0.114 0.000 0.745 308 E HN 0.200 nan 8.360 nan 0.000 0.458 309 F N 0.729 120.725 119.950 0.076 0.000 2.161 309 F HA -0.237 4.298 4.527 0.013 0.000 0.300 309 F C 1.920 177.738 175.800 0.031 0.000 1.089 309 F CA 1.133 59.177 58.000 0.073 0.000 1.282 309 F CB 0.101 39.162 39.000 0.102 0.000 1.010 309 F HN -0.167 nan 8.300 nan 0.000 0.485 310 V N -0.071 119.935 119.914 0.153 0.000 2.446 310 V HA -0.189 3.942 4.120 0.017 0.000 0.244 310 V C 1.187 177.268 176.094 -0.021 0.000 1.039 310 V CA 1.968 64.298 62.300 0.050 0.000 1.045 310 V CB -0.736 31.142 31.823 0.092 0.000 0.681 310 V HN 0.276 nan 8.190 nan 0.000 0.459 311 N N -0.301 118.403 118.700 0.007 0.000 2.370 311 N HA 0.149 4.900 4.740 0.017 0.000 0.198 311 N C -0.120 175.377 175.510 -0.022 0.000 1.156 311 N CA -0.161 52.886 53.050 -0.004 0.000 0.839 311 N CB 0.077 38.573 38.487 0.016 0.000 0.989 311 N HN 0.404 nan 8.380 nan 0.000 0.468 312 K N 0.000 120.367 120.400 -0.055 0.000 2.780 312 K HA 0.000 4.330 4.320 0.017 0.000 0.191 312 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 312 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543