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 3faz_1_B DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSXXGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS VVGHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDLKPNHEEV LATGAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.561 176.600 -0.064 0.000 1.382 3 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 3 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 4 S N 0.143 115.796 115.700 -0.078 0.000 2.371 4 S HA 0.415 4.885 4.470 0.000 0.000 0.224 4 S C 1.390 175.947 174.600 -0.071 0.000 1.029 4 S CA 2.088 60.248 58.200 -0.066 0.000 0.978 4 S CB -0.346 62.810 63.200 -0.072 0.000 0.833 4 S HN 1.554 nan 8.310 nan 0.000 0.466 5 V N -0.835 119.019 119.914 -0.100 0.000 2.686 5 V HA 0.629 4.749 4.120 0.000 0.000 0.306 5 V C -0.460 175.573 176.094 -0.101 0.000 1.065 5 V CA -0.986 61.261 62.300 -0.089 0.000 0.894 5 V CB 0.850 32.619 31.823 -0.089 0.000 1.004 5 V HN 0.049 nan 8.190 nan 0.000 0.424 6 T N 4.114 118.625 114.554 -0.072 0.000 2.871 6 T HA 0.333 4.683 4.350 0.000 0.000 0.296 6 T C 1.065 175.720 174.700 -0.075 0.000 0.998 6 T CA 0.760 62.819 62.100 -0.068 0.000 1.162 6 T CB 1.028 69.872 68.868 -0.039 0.000 0.947 6 T HN 1.443 nan 8.240 nan 0.000 0.536 7 A N 4.954 127.708 122.820 -0.110 0.000 2.900 7 A HA 0.128 4.448 4.320 0.000 0.000 0.246 7 A C 1.064 178.621 177.584 -0.045 0.000 1.725 7 A CA -0.616 51.335 52.037 -0.144 0.000 1.400 7 A CB -1.001 17.851 19.000 -0.247 0.000 0.973 7 A HN 0.919 nan 8.150 nan 0.000 0.635 8 N N -0.776 117.960 118.700 0.059 0.000 2.405 8 N HA 0.289 5.029 4.740 0.000 0.000 0.269 8 N C 0.945 176.648 175.510 0.323 0.000 1.249 8 N CA -0.782 52.389 53.050 0.201 0.000 0.974 8 N CB 0.570 39.112 38.487 0.092 0.000 1.204 8 N HN 0.030 nan 8.380 nan 0.000 0.565 9 I N 0.449 121.162 120.570 0.237 0.000 2.286 9 I HA -0.212 3.958 4.170 0.000 0.000 0.248 9 I C 2.058 178.197 176.117 0.037 0.000 1.115 9 I CA 1.536 62.861 61.300 0.042 0.000 1.392 9 I CB -0.607 37.255 38.000 -0.229 0.000 1.065 9 I HN 0.518 nan 8.210 nan 0.000 0.418 10 E N 0.701 120.917 120.200 0.027 0.000 2.047 10 E HA -0.163 4.188 4.350 0.000 0.000 0.191 10 E C 2.022 178.628 176.600 0.011 0.000 0.987 10 E CA 1.190 57.596 56.400 0.009 0.000 0.799 10 E CB -0.681 29.025 29.700 0.010 0.000 0.752 10 E HN 0.534 nan 8.360 nan 0.000 0.449 11 N N 0.520 119.233 118.700 0.021 0.000 2.142 11 N HA -0.106 4.634 4.740 0.000 0.000 0.186 11 N C 2.068 177.580 175.510 0.004 0.000 1.023 11 N CA 0.855 53.907 53.050 0.003 0.000 0.852 11 N CB -0.509 37.969 38.487 -0.015 0.000 0.998 11 N HN -0.010 nan 8.380 nan 0.000 0.424 12 V N 1.488 121.428 119.914 0.043 0.000 2.261 12 V HA -0.200 3.920 4.120 0.000 0.000 0.246 12 V C 2.281 178.380 176.094 0.009 0.000 1.047 12 V CA 1.482 63.818 62.300 0.060 0.000 1.015 12 V CB -0.438 31.510 31.823 0.209 0.000 0.642 12 V HN 0.264 nan 8.190 nan 0.000 0.446 13 K N -0.067 120.306 120.400 -0.045 0.000 2.074 13 K HA -0.245 4.075 4.320 0.000 0.000 0.209 13 K C 2.262 178.624 176.600 -0.397 0.000 1.048 13 K CA 1.794 57.903 56.287 -0.297 0.000 0.926 13 K CB -0.215 32.113 32.500 -0.287 0.000 0.713 13 K HN 0.407 nan 8.250 nan 0.000 0.444 14 K N 0.139 120.458 120.400 -0.136 0.000 2.057 14 K HA -0.130 4.191 4.320 0.000 0.000 0.207 14 K C 1.994 178.623 176.600 0.048 0.000 1.049 14 K CA 1.425 57.707 56.287 -0.007 0.000 0.931 14 K CB -0.041 32.479 32.500 0.034 0.000 0.714 14 K HN -0.015 nan 8.250 nan 0.000 0.440 15 V N 1.145 121.079 119.914 0.033 0.000 2.379 15 V HA -0.208 3.912 4.120 0.000 0.000 0.245 15 V C 2.337 178.507 176.094 0.126 0.000 1.044 15 V CA 1.883 64.237 62.300 0.090 0.000 1.036 15 V CB -0.652 31.236 31.823 0.108 0.000 0.664 15 V HN 0.327 nan 8.190 nan 0.000 0.453 16 A N -0.511 122.345 122.820 0.060 0.000 1.877 16 A HA -0.274 4.046 4.320 0.000 0.000 0.216 16 A C 2.029 179.692 177.584 0.132 0.000 1.186 16 A CA 2.179 54.261 52.037 0.075 0.000 0.620 16 A CB -0.946 18.060 19.000 0.010 0.000 0.822 16 A HN 0.714 nan 8.150 nan 0.000 0.443 17 H N -2.470 116.651 119.070 0.085 0.000 2.387 17 H HA -0.160 4.396 4.556 0.000 0.000 0.299 17 H C 2.226 177.583 175.328 0.049 0.000 1.090 17 H CA 1.077 57.156 56.048 0.052 0.000 1.332 17 H CB -0.094 29.697 29.762 0.047 0.000 1.386 17 H HN 0.680 nan 8.280 nan 0.000 0.516 18 H N 1.266 120.412 119.070 0.128 0.000 2.321 18 H HA -0.108 4.448 4.556 0.000 0.000 0.300 18 H C 2.221 177.558 175.328 0.015 0.000 1.087 18 H CA 1.576 57.660 56.048 0.060 0.000 1.319 18 H CB -0.125 29.668 29.762 0.052 0.000 1.379 18 H HN 0.316 nan 8.280 nan 0.000 0.501 19 I N 0.979 121.664 120.570 0.192 0.000 2.264 19 I HA -0.286 3.884 4.170 0.000 0.000 0.248 19 I C 2.560 178.605 176.117 -0.120 0.000 1.111 19 I CA 1.259 62.588 61.300 0.048 0.000 1.382 19 I CB -0.236 37.808 38.000 0.074 0.000 1.060 19 I HN 0.330 nan 8.210 nan 0.000 0.418 20 Q N 0.420 120.187 119.800 -0.055 0.000 2.291 20 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 20 Q C 2.008 177.936 176.000 -0.119 0.000 0.970 20 Q CA 0.918 56.669 55.803 -0.086 0.000 0.876 20 Q CB 0.015 28.756 28.738 0.006 0.000 0.935 20 Q HN 0.489 nan 8.270 nan 0.000 0.455 21 K N 0.273 120.587 120.400 -0.144 0.000 2.167 21 K HA -0.019 4.302 4.320 0.000 0.000 0.203 21 K C 1.759 178.248 176.600 -0.186 0.000 1.052 21 K CA 0.695 56.880 56.287 -0.171 0.000 0.956 21 K CB 0.156 32.518 32.500 -0.230 0.000 0.735 21 K HN 0.195 nan 8.250 nan 0.000 0.451 22 L N 0.232 121.326 121.223 -0.216 0.000 2.418 22 L HA 0.014 4.354 4.340 0.000 0.000 0.218 22 L C 0.972 177.723 176.870 -0.198 0.000 1.125 22 L CA 0.466 55.196 54.840 -0.184 0.000 0.835 22 L CB 0.307 42.279 42.059 -0.146 0.000 0.953 22 L HN 0.080 nan 8.230 nan 0.000 0.454 23 T N -2.297 112.104 114.554 -0.255 0.000 2.942 23 T HA 0.198 4.549 4.350 0.000 0.000 0.327 23 T C 0.493 175.059 174.700 -0.222 0.000 1.360 23 T CA -0.087 61.843 62.100 -0.283 0.000 1.055 23 T CB 1.647 70.194 68.868 -0.535 0.000 1.261 23 T HN 0.034 nan 8.240 nan 0.000 0.485 24 S N 2.867 118.481 115.700 -0.144 0.000 2.535 24 S HA 0.289 4.759 4.470 0.000 0.000 0.214 24 S C 0.836 175.401 174.600 -0.058 0.000 0.980 24 S CA -0.351 57.797 58.200 -0.087 0.000 0.907 24 S CB -0.100 63.067 63.200 -0.054 0.000 0.790 24 S HN 0.671 nan 8.310 nan 0.000 0.510 25 I N 3.534 124.064 120.570 -0.066 0.000 2.581 25 I HA 0.124 4.294 4.170 0.000 0.000 0.285 25 I C -0.233 175.928 176.117 0.074 0.000 1.129 25 I CA -0.004 61.318 61.300 0.037 0.000 1.397 25 I CB 0.317 38.407 38.000 0.150 0.000 1.399 25 I HN 0.058 nan 8.210 nan 0.000 0.537 26 V N 9.971 129.936 119.914 0.084 0.000 2.334 26 V HA 0.202 4.322 4.120 0.000 0.000 0.267 26 V C -2.013 174.162 176.094 0.135 0.000 1.040 26 V CA -1.582 60.782 62.300 0.106 0.000 0.866 26 V CB 0.930 32.791 31.823 0.063 0.000 1.019 26 V HN 0.593 nan 8.190 nan 0.000 0.468 27 P HA 0.254 nan 4.420 nan 0.000 0.276 27 P C 0.228 177.575 177.300 0.078 0.000 1.230 27 P CA -0.159 63.022 63.100 0.135 0.000 0.776 27 P CB 0.949 32.722 31.700 0.122 0.000 0.888 28 E N 1.821 122.048 120.200 0.046 0.000 2.307 28 E HA 0.151 4.502 4.350 0.000 0.000 0.195 28 E C 0.291 176.897 176.600 0.010 0.000 0.975 28 E CA 0.411 56.827 56.400 0.026 0.000 0.878 28 E CB 0.154 29.863 29.700 0.016 0.000 0.845 28 E HN 0.414 nan 8.360 nan 0.000 0.488 29 I N 0.977 121.549 120.570 0.003 0.000 2.466 29 I HA 0.362 4.532 4.170 0.000 0.000 0.289 29 I C -0.054 176.051 176.117 -0.020 0.000 1.026 29 I CA -0.964 60.328 61.300 -0.013 0.000 1.078 29 I CB 2.150 40.135 38.000 -0.024 0.000 1.249 29 I HN -0.104 nan 8.210 nan 0.000 0.429 30 G N 6.900 115.689 108.800 -0.018 0.000 2.356 30 G HA2 0.792 4.752 3.960 0.000 0.000 0.322 30 G HA3 0.792 4.752 3.960 0.000 0.000 0.322 30 G C -0.799 174.100 174.900 -0.002 0.000 1.125 30 G CA -0.395 44.688 45.100 -0.028 0.000 0.885 30 G HN 0.480 nan 8.290 nan 0.000 0.467 31 I N 1.815 122.385 120.570 0.001 0.000 2.498 31 I HA 0.389 4.559 4.170 0.000 0.000 0.290 31 I C -0.644 175.500 176.117 0.045 0.000 1.032 31 I CA -0.682 60.655 61.300 0.061 0.000 1.073 31 I CB 2.453 40.509 38.000 0.094 0.000 1.251 31 I HN 0.218 nan 8.210 nan 0.000 0.426 32 I N 5.363 125.975 120.570 0.069 0.000 2.420 32 I HA 0.292 4.462 4.170 0.000 0.000 0.282 32 I C -0.693 175.444 176.117 0.033 0.000 1.019 32 I CA -0.379 60.942 61.300 0.035 0.000 1.130 32 I CB 1.518 39.526 38.000 0.012 0.000 1.262 32 I HN 0.517 nan 8.210 nan 0.000 0.454 33 C N 5.015 124.314 119.300 -0.002 0.000 2.281 33 C HA 0.423 4.883 4.460 0.000 0.000 0.336 33 C C 1.598 176.582 174.990 -0.010 0.000 1.217 33 C CA -0.231 58.758 59.018 -0.047 0.000 1.730 33 C CB -0.033 27.658 27.740 -0.080 0.000 2.338 33 C HN 1.037 nan 8.230 nan 0.000 0.521 34 G N 2.621 111.425 108.800 0.006 0.000 2.645 34 G HA2 0.089 4.049 3.960 0.000 0.000 0.207 34 G HA3 0.089 4.049 3.960 0.000 0.000 0.207 34 G C 0.821 175.759 174.900 0.064 0.000 1.145 34 G CA 0.540 45.684 45.100 0.073 0.000 0.831 34 G HN 0.709 nan 8.290 nan 0.000 0.563 39 K N -1.890 118.487 120.400 -0.037 0.000 6.888 39 K HA -0.274 4.046 4.320 0.000 0.000 0.474 39 K C 2.459 179.042 176.600 -0.029 0.000 0.356 39 K CA 2.544 58.812 56.287 -0.031 0.000 1.962 39 K CB -2.172 30.309 32.500 -0.031 0.000 0.628 39 K HN 1.889 nan 8.250 nan 0.000 0.782 40 L N 0.530 121.726 121.223 -0.045 0.000 2.012 40 L HA 0.201 4.542 4.340 0.000 0.000 0.210 40 L C 2.998 179.861 176.870 -0.012 0.000 1.073 40 L CA 3.539 58.365 54.840 -0.023 0.000 0.748 40 L CB -0.888 41.147 42.059 -0.039 0.000 0.891 40 L HN 1.060 nan 8.230 nan 0.000 0.431 41 A N -0.374 122.432 122.820 -0.024 0.000 1.894 41 A HA -0.379 3.942 4.320 0.000 0.000 0.220 41 A C 1.991 179.568 177.584 -0.011 0.000 1.237 41 A CA 2.466 54.490 52.037 -0.020 0.000 0.660 41 A CB -1.348 17.634 19.000 -0.030 0.000 0.835 41 A HN 0.584 nan 8.150 nan 0.000 0.461 42 D N -0.753 119.640 120.400 -0.012 0.000 2.170 42 D HA -0.117 4.523 4.640 0.000 0.000 0.193 42 D C 1.793 178.095 176.300 0.003 0.000 1.004 42 D CA 1.722 55.719 54.000 -0.006 0.000 0.860 42 D CB -0.648 40.148 40.800 -0.007 0.000 0.931 42 D HN 0.508 nan 8.370 nan 0.000 0.448 43 G N -0.073 108.730 108.800 0.006 0.000 3.233 43 G HA2 0.114 4.074 3.960 0.000 0.000 0.227 43 G HA3 0.114 4.074 3.960 0.000 0.000 0.227 43 G C 0.300 175.212 174.900 0.019 0.000 1.175 43 G CA -0.112 44.996 45.100 0.014 0.000 0.781 43 G HN 0.281 nan 8.290 nan 0.000 0.542 44 V N 0.470 120.395 119.914 0.018 0.000 2.470 44 V HA 0.356 4.477 4.120 0.000 0.000 0.276 44 V C 0.384 176.494 176.094 0.027 0.000 1.040 44 V CA -0.949 61.365 62.300 0.023 0.000 1.008 44 V CB 0.834 32.670 31.823 0.020 0.000 0.990 44 V HN 0.184 nan 8.190 nan 0.000 0.477 45 K N 5.114 125.532 120.400 0.029 0.000 2.401 45 K HA 0.111 4.431 4.320 0.000 0.000 0.278 45 K C 0.155 176.775 176.600 0.034 0.000 1.018 45 K CA 0.413 56.717 56.287 0.028 0.000 0.981 45 K CB 0.185 32.701 32.500 0.027 0.000 0.933 45 K HN 0.965 nan 8.250 nan 0.000 0.477 46 D N 1.839 122.257 120.400 0.030 0.000 2.723 46 D HA -0.181 4.459 4.640 0.000 0.000 0.236 46 D C -0.642 175.684 176.300 0.044 0.000 1.138 46 D CA 0.948 54.967 54.000 0.032 0.000 0.676 46 D CB -1.049 39.770 40.800 0.031 0.000 1.069 46 D HN 0.659 nan 8.370 nan 0.000 0.430 47 K N -0.144 120.283 120.400 0.045 0.000 2.350 47 K HA 0.375 4.696 4.320 0.000 0.000 0.279 47 K C 0.253 176.894 176.600 0.068 0.000 1.027 47 K CA -0.326 55.999 56.287 0.063 0.000 0.969 47 K CB 1.164 33.693 32.500 0.048 0.000 0.954 47 K HN -0.029 nan 8.250 nan 0.000 0.474 48 I N 3.359 123.994 120.570 0.109 0.000 2.330 48 I HA 0.098 4.268 4.170 0.000 0.000 0.286 48 I C -0.370 175.831 176.117 0.141 0.000 1.025 48 I CA -0.435 60.923 61.300 0.098 0.000 1.197 48 I CB 0.859 38.900 38.000 0.069 0.000 1.358 48 I HN 0.681 nan 8.210 nan 0.000 0.467 49 T N 7.820 122.425 114.554 0.084 0.000 2.747 49 T HA 0.516 4.866 4.350 0.000 0.000 0.301 49 T C 0.425 175.167 174.700 0.069 0.000 0.952 49 T CA -0.127 62.017 62.100 0.073 0.000 0.983 49 T CB 0.309 69.194 68.868 0.028 0.000 0.930 49 T HN 0.255 nan 8.240 nan 0.000 0.494 50 I N 6.588 127.223 120.570 0.109 0.000 2.328 50 I HA 0.304 4.475 4.170 0.000 0.000 0.287 50 I C -2.294 173.853 176.117 0.051 0.000 1.012 50 I CA -2.747 58.605 61.300 0.087 0.000 1.195 50 I CB 1.623 39.700 38.000 0.128 0.000 1.350 50 I HN 0.253 nan 8.210 nan 0.000 0.464 51 P HA 0.034 nan 4.420 nan 0.000 0.271 51 P C 0.102 177.450 177.300 0.079 0.000 1.218 51 P CA -0.109 62.977 63.100 -0.022 0.000 0.780 51 P CB 0.381 32.076 31.700 -0.008 0.000 0.901 52 Y N 0.664 120.948 120.300 -0.026 0.000 2.274 52 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 52 Y C 2.407 178.336 175.900 0.049 0.000 1.145 52 Y CA 1.764 59.858 58.100 -0.011 0.000 1.203 52 Y CB -2.356 36.251 38.460 0.245 0.000 0.984 52 Y HN 0.353 nan 8.280 nan 0.000 0.533 53 T N -2.057 112.618 114.554 0.201 0.000 2.946 53 T HA -0.204 4.146 4.350 0.000 0.000 0.271 53 T C 1.754 176.506 174.700 0.088 0.000 1.104 53 T CA 1.537 63.716 62.100 0.131 0.000 1.114 53 T CB -0.164 68.756 68.868 0.087 0.000 0.867 53 T HN 0.242 nan 8.240 nan 0.000 0.513 54 K N 0.283 120.731 120.400 0.080 0.000 2.379 54 K HA 0.308 4.628 4.320 0.000 0.000 0.194 54 K C 0.099 176.716 176.600 0.027 0.000 1.031 54 K CA 0.046 56.376 56.287 0.073 0.000 1.037 54 K CB 0.156 32.710 32.500 0.090 0.000 0.824 54 K HN 0.457 nan 8.250 nan 0.000 0.516 55 I N 3.068 123.625 120.570 -0.021 0.000 2.330 55 I HA 0.256 4.426 4.170 0.000 0.000 0.286 55 I C -2.436 173.609 176.117 -0.120 0.000 1.025 55 I CA -2.684 58.514 61.300 -0.169 0.000 1.197 55 I CB 1.203 39.116 38.000 -0.145 0.000 1.358 55 I HN -0.193 nan 8.210 nan 0.000 0.467 56 P HA 0.151 nan 4.420 nan 0.000 0.271 56 P C -0.110 177.155 177.300 -0.057 0.000 1.216 56 P CA 0.180 63.202 63.100 -0.130 0.000 0.771 56 P CB 0.325 31.924 31.700 -0.169 0.000 0.864 57 N N -1.306 117.380 118.700 -0.022 0.000 2.900 57 N HA -0.260 4.480 4.740 0.000 0.000 0.240 57 N C -0.297 175.184 175.510 -0.049 0.000 0.953 57 N CA 0.298 53.325 53.050 -0.038 0.000 0.950 57 N CB -1.681 36.781 38.487 -0.041 0.000 1.102 57 N HN 0.370 nan 8.380 nan 0.000 0.593 58 F N 1.787 121.646 119.950 -0.150 0.000 2.399 58 F HA 0.387 4.915 4.527 0.001 0.000 0.342 58 F C -1.881 173.773 175.800 -0.243 0.000 1.106 58 F CA -2.067 55.809 58.000 -0.206 0.000 1.196 58 F CB 0.781 39.678 39.000 -0.172 0.000 1.163 58 F HN -0.197 nan 8.300 nan 0.000 0.547 59 P HA 0.055 nan 4.420 nan 0.000 0.266 59 P C -1.638 175.616 177.300 -0.078 0.000 1.195 59 P CA 0.016 62.672 63.100 -0.740 0.000 0.768 59 P CB 0.566 31.130 31.700 -1.893 0.000 0.838 60 Q N 0.735 120.614 119.800 0.131 0.000 2.333 60 Q HA 0.394 4.734 4.340 0.000 0.000 0.267 60 Q C -0.053 176.269 176.000 0.537 0.000 1.012 60 Q CA -0.389 55.662 55.803 0.414 0.000 0.824 60 Q CB 1.311 30.209 28.738 0.268 0.000 1.290 60 Q HN 0.318 nan 8.270 nan 0.000 0.449 61 T N 1.495 116.404 114.554 0.591 0.000 2.813 61 T HA 0.486 4.836 4.350 0.000 0.000 0.297 61 T C 0.343 175.235 174.700 0.319 0.000 1.036 61 T CA 0.309 62.658 62.100 0.416 0.000 1.044 61 T CB 0.243 69.218 68.868 0.179 0.000 0.993 61 T HN 0.810 nan 8.240 nan 0.000 0.535 62 S N 1.523 117.402 115.700 0.299 0.000 2.589 62 S HA 0.435 4.905 4.470 0.000 0.000 0.265 62 S C 1.050 175.726 174.600 0.127 0.000 1.342 62 S CA -0.400 57.913 58.200 0.189 0.000 1.005 62 S CB 0.273 63.565 63.200 0.154 0.000 0.909 62 S HN 0.631 nan 8.310 nan 0.000 0.555 63 V N 0.903 120.871 119.914 0.091 0.000 2.691 63 V HA 0.253 4.373 4.120 0.000 0.000 0.180 63 V C 1.194 177.318 176.094 0.049 0.000 1.156 63 V CA 1.263 63.602 62.300 0.064 0.000 1.342 63 V CB 0.068 31.924 31.823 0.054 0.000 0.916 63 V HN 1.301 nan 8.190 nan 0.000 0.475 64 V N -0.243 119.695 119.914 0.040 0.000 2.664 64 V HA -0.138 3.982 4.120 0.000 0.000 0.157 64 V C 1.041 177.149 176.094 0.024 0.000 1.135 64 V CA 1.101 63.421 62.300 0.033 0.000 1.675 64 V CB -2.361 29.485 31.823 0.039 0.000 1.387 64 V HN 1.896 nan 8.190 nan 0.000 1.090 65 G N -1.765 107.048 108.800 0.021 0.000 2.131 65 G HA2 0.265 4.225 3.960 0.000 0.000 0.223 65 G HA3 0.265 4.225 3.960 0.000 0.000 0.223 65 G C -0.092 174.809 174.900 0.003 0.000 0.990 65 G CA 0.803 45.911 45.100 0.013 0.000 0.671 65 G HN 2.560 nan 8.290 nan 0.000 0.521 66 H N -1.672 117.399 119.070 0.001 0.000 2.538 66 H HA 0.983 5.539 4.556 0.000 0.000 0.239 66 H C 0.435 175.740 175.328 -0.039 0.000 1.401 66 H CA 0.906 56.942 56.048 -0.020 0.000 1.499 66 H CB 0.017 29.771 29.762 -0.014 0.000 1.624 66 H HN 1.502 nan 8.280 nan 0.000 0.524 67 S N 0.887 116.558 115.700 -0.048 0.000 2.592 67 S HA 0.623 5.093 4.470 0.000 0.000 0.271 67 S C 1.274 175.745 174.600 -0.215 0.000 1.326 67 S CA -0.106 58.050 58.200 -0.074 0.000 1.024 67 S CB 0.274 63.453 63.200 -0.034 0.000 0.921 67 S HN 1.459 nan 8.310 nan 0.000 0.527 68 G N 1.662 110.230 108.800 -0.387 0.000 2.636 68 G HA2 0.484 4.444 3.960 0.000 0.000 0.246 68 G HA3 0.484 4.444 3.960 0.000 0.000 0.246 68 G C -0.331 173.871 174.900 -1.162 0.000 1.216 68 G CA -0.452 44.118 45.100 -0.884 0.000 0.854 68 G HN 0.769 nan 8.290 nan 0.000 0.572 69 N N -0.512 117.636 118.700 -0.920 0.000 2.329 69 N HA 0.255 4.996 4.740 0.000 0.000 0.282 69 N C -1.586 173.888 175.510 -0.059 0.000 1.198 69 N CA -0.767 52.023 53.050 -0.434 0.000 0.790 69 N CB 2.241 40.618 38.487 -0.182 0.000 1.579 69 N HN 0.126 nan 8.380 nan 0.000 0.475 70 L N 1.836 123.139 121.223 0.133 0.000 2.283 70 L HA 0.456 4.796 4.340 0.000 0.000 0.287 70 L C -0.004 176.901 176.870 0.059 0.000 1.073 70 L CA -0.213 54.683 54.840 0.092 0.000 0.822 70 L CB -0.167 41.984 42.059 0.153 0.000 1.186 70 L HN 0.447 nan 8.230 nan 0.000 0.436 71 I N 4.646 125.180 120.570 -0.061 0.000 2.297 71 I HA 0.248 4.418 4.170 0.000 0.000 0.291 71 I C -0.451 175.600 176.117 -0.109 0.000 1.033 71 I CA -0.297 60.996 61.300 -0.012 0.000 1.253 71 I CB 0.372 38.358 38.000 -0.023 0.000 1.396 71 I HN 0.288 nan 8.210 nan 0.000 0.476 72 F N 4.294 124.251 119.950 0.013 0.000 2.421 72 F HA 0.789 5.316 4.527 0.000 0.000 0.337 72 F C 0.914 176.722 175.800 0.013 0.000 1.105 72 F CA -0.079 57.931 58.000 0.016 0.000 1.049 72 F CB 1.849 40.856 39.000 0.013 0.000 1.139 72 F HN 0.557 nan 8.300 nan 0.000 0.479 73 G N 0.598 109.498 108.800 0.168 0.000 2.393 73 G HA2 0.463 4.423 3.960 0.000 0.000 0.264 73 G HA3 0.463 4.423 3.960 0.000 0.000 0.264 73 G C -1.448 173.498 174.900 0.077 0.000 1.221 73 G CA -0.532 44.634 45.100 0.110 0.000 0.912 73 G HN 0.630 nan 8.290 nan 0.000 0.483 74 T N -1.055 113.531 114.554 0.054 0.000 2.829 74 T HA 0.771 5.121 4.350 0.000 0.000 0.280 74 T C -0.695 174.025 174.700 0.033 0.000 0.999 74 T CA -0.572 61.553 62.100 0.041 0.000 0.983 74 T CB 1.961 70.851 68.868 0.036 0.000 0.968 74 T HN 0.537 nan 8.240 nan 0.000 0.446 75 L N 2.289 123.529 121.223 0.029 0.000 2.376 75 L HA 0.435 4.775 4.340 0.000 0.000 0.275 75 L C 0.076 176.961 176.870 0.025 0.000 0.987 75 L CA -0.835 54.023 54.840 0.030 0.000 0.828 75 L CB 2.025 44.104 42.059 0.034 0.000 1.249 75 L HN 1.059 nan 8.230 nan 0.000 0.409 76 S N 2.568 118.285 115.700 0.028 0.000 3.581 76 S HA -0.222 4.248 4.470 0.000 0.000 0.354 76 S C 1.120 175.730 174.600 0.017 0.000 1.059 76 S CA 1.045 59.260 58.200 0.024 0.000 1.060 76 S CB -1.236 61.978 63.200 0.024 0.000 0.908 76 S HN 1.327 nan 8.310 nan 0.000 0.475 77 G N -0.476 108.335 108.800 0.018 0.000 2.225 77 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 77 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 77 G C -0.008 174.901 174.900 0.015 0.000 0.988 77 G CA 0.352 45.462 45.100 0.016 0.000 0.625 77 G HN 0.594 nan 8.290 nan 0.000 0.527 78 R N 0.703 121.211 120.500 0.014 0.000 2.540 78 R HA 0.478 4.818 4.340 0.000 0.000 0.287 78 R C 0.285 176.599 176.300 0.024 0.000 0.980 78 R CA -0.674 55.434 56.100 0.013 0.000 0.966 78 R CB 0.789 31.089 30.300 0.001 0.000 1.106 78 R HN 0.300 nan 8.270 nan 0.000 0.480 79 K N 1.962 122.381 120.400 0.031 0.000 2.339 79 K HA 0.256 4.576 4.320 0.000 0.000 0.286 79 K C 0.326 176.951 176.600 0.042 0.000 1.050 79 K CA -0.340 55.978 56.287 0.052 0.000 0.956 79 K CB 0.854 33.395 32.500 0.068 0.000 0.990 79 K HN 0.443 nan 8.250 nan 0.000 0.475 80 V N -0.601 119.334 119.914 0.035 0.000 3.040 80 V HA 0.622 4.742 4.120 0.000 0.000 0.312 80 V C -0.859 175.171 176.094 -0.105 0.000 1.115 80 V CA -1.042 61.248 62.300 -0.016 0.000 0.998 80 V CB 2.063 33.877 31.823 -0.016 0.000 1.042 80 V HN 0.454 nan 8.190 nan 0.000 0.433 81 V N 3.462 123.241 119.914 -0.225 0.000 2.444 81 V HA 0.706 4.826 4.120 0.000 0.000 0.294 81 V C -0.601 175.315 176.094 -0.297 0.000 1.022 81 V CA -0.248 61.723 62.300 -0.549 0.000 0.850 81 V CB 1.774 33.064 31.823 -0.889 0.000 0.992 81 V HN 0.936 nan 8.190 nan 0.000 0.426 82 V N 7.917 127.680 119.914 -0.250 0.000 2.427 82 V HA 0.454 4.574 4.120 0.000 0.000 0.286 82 V C 0.230 176.276 176.094 -0.080 0.000 1.034 82 V CA -0.435 61.798 62.300 -0.110 0.000 0.893 82 V CB 1.628 33.413 31.823 -0.063 0.000 0.982 82 V HN 0.949 nan 8.190 nan 0.000 0.452 83 M N 4.786 124.380 119.600 -0.009 0.000 2.061 83 M HA 0.378 4.858 4.480 0.000 0.000 0.346 83 M C -0.308 176.034 176.300 0.070 0.000 1.112 83 M CA -0.193 55.159 55.300 0.086 0.000 1.021 83 M CB 0.577 33.241 32.600 0.107 0.000 1.530 83 M HN 0.766 nan 8.290 nan 0.000 0.437 84 Q N 4.331 124.164 119.800 0.055 0.000 2.431 84 Q HA 0.560 4.900 4.340 0.000 0.000 0.249 84 Q C -0.702 175.238 176.000 -0.101 0.000 1.025 84 Q CA -0.154 55.623 55.803 -0.043 0.000 0.835 84 Q CB 1.148 29.828 28.738 -0.096 0.000 1.207 84 Q HN 1.011 nan 8.270 nan 0.000 0.490 85 G N 3.728 112.486 108.800 -0.070 0.000 2.992 85 G HA2 -0.122 3.838 3.960 0.000 0.000 0.677 85 G HA3 -0.122 3.838 3.960 0.000 0.000 0.677 85 G C -0.931 173.795 174.900 -0.290 0.000 1.191 85 G CA -0.887 44.126 45.100 -0.144 0.000 1.178 85 G HN 0.584 nan 8.290 nan 0.000 0.506 86 R N 0.089 120.364 120.500 -0.375 0.000 2.596 86 R HA 0.756 5.096 4.340 0.000 0.000 0.267 86 R C -0.561 175.184 176.300 -0.924 0.000 1.026 86 R CA -0.626 55.129 56.100 -0.575 0.000 1.087 86 R CB 0.904 30.900 30.300 -0.506 0.000 1.132 86 R HN 0.285 nan 8.270 nan 0.000 0.531 87 F N 1.437 121.095 119.950 -0.487 0.000 2.382 87 F HA 0.299 4.826 4.527 0.000 0.000 0.361 87 F C 0.271 175.841 175.800 -0.384 0.000 1.109 87 F CA -0.652 57.013 58.000 -0.558 0.000 1.031 87 F CB 0.870 39.366 39.000 -0.841 0.000 1.234 87 F HN 0.204 nan 8.300 nan 0.000 0.445 88 H N 4.365 123.446 119.070 0.019 0.000 2.473 88 H HA 0.251 4.807 4.556 0.000 0.000 0.327 88 H C 0.983 176.160 175.328 -0.251 0.000 1.105 88 H CA -0.533 55.335 56.048 -0.300 0.000 1.280 88 H CB 1.807 30.994 29.762 -0.958 0.000 1.450 88 H HN 0.533 nan 8.280 nan 0.000 0.492 89 M N 2.197 121.763 119.600 -0.057 0.000 2.213 89 M HA -0.166 4.314 4.480 0.000 0.000 0.263 89 M C 1.845 178.135 176.300 -0.016 0.000 1.062 89 M CA 1.351 56.661 55.300 0.016 0.000 1.105 89 M CB -1.054 31.593 32.600 0.077 0.000 1.385 89 M HN 0.657 nan 8.290 nan 0.000 0.417 90 Y N -0.014 120.353 120.300 0.112 0.000 2.569 90 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 90 Y C 1.673 177.568 175.900 -0.008 0.000 1.144 90 Y CA 0.459 58.575 58.100 0.027 0.000 1.321 90 Y CB -1.242 37.207 38.460 -0.020 0.000 0.982 90 Y HN 0.159 nan 8.280 nan 0.000 0.558 91 E N 0.669 120.802 120.200 -0.111 0.000 2.435 91 E HA 0.090 4.440 4.350 0.000 0.000 0.195 91 E C 1.823 178.266 176.600 -0.261 0.000 1.029 91 E CA 0.786 57.102 56.400 -0.140 0.000 0.865 91 E CB -0.172 29.373 29.700 -0.257 0.000 0.833 91 E HN 0.718 nan 8.360 nan 0.000 0.510 92 G N 0.709 109.410 108.800 -0.165 0.000 2.157 92 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 92 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 92 G C -0.072 174.736 174.900 -0.153 0.000 0.982 92 G CA -0.038 44.975 45.100 -0.145 0.000 0.650 92 G HN 0.159 nan 8.290 nan 0.000 0.527 93 Y N 2.130 122.419 120.300 -0.019 0.000 2.578 93 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 93 Y C 1.493 177.354 175.900 -0.065 0.000 1.231 93 Y CA 0.112 58.187 58.100 -0.040 0.000 1.461 93 Y CB 0.700 39.150 38.460 -0.017 0.000 1.323 93 Y HN 0.438 nan 8.280 nan 0.000 0.590 94 S N 1.224 116.979 115.700 0.092 0.000 2.652 94 S HA 0.205 4.676 4.470 0.000 0.000 0.270 94 S C 0.891 175.467 174.600 -0.041 0.000 1.243 94 S CA -0.820 57.380 58.200 0.000 0.000 0.999 94 S CB 0.899 64.079 63.200 -0.033 0.000 0.973 94 S HN 0.671 nan 8.310 nan 0.000 0.544 95 N N 1.598 120.268 118.700 -0.051 0.000 2.094 95 N HA -0.140 4.600 4.740 0.000 0.000 0.191 95 N C 1.065 176.495 175.510 -0.134 0.000 1.023 95 N CA 1.680 54.684 53.050 -0.075 0.000 0.857 95 N CB -0.706 37.742 38.487 -0.065 0.000 1.013 95 N HN 0.676 nan 8.380 nan 0.000 0.426 96 D N -0.079 120.236 120.400 -0.141 0.000 2.144 96 D HA -0.057 4.583 4.640 0.000 0.000 0.200 96 D C 1.594 177.729 176.300 -0.275 0.000 0.978 96 D CA 0.978 54.865 54.000 -0.188 0.000 0.833 96 D CB -0.273 40.435 40.800 -0.153 0.000 0.961 96 D HN 0.233 nan 8.370 nan 0.000 0.470 97 T N 0.497 114.878 114.554 -0.287 0.000 2.746 97 T HA -0.077 4.274 4.350 0.000 0.000 0.267 97 T C 2.207 176.552 174.700 -0.591 0.000 1.039 97 T CA 0.603 62.412 62.100 -0.484 0.000 1.142 97 T CB -0.047 68.571 68.868 -0.416 0.000 0.866 97 T HN -0.030 nan 8.240 nan 0.000 0.444 98 V N 1.425 121.125 119.914 -0.357 0.000 2.453 98 V HA -0.049 4.071 4.120 0.000 0.000 0.247 98 V C 2.815 178.743 176.094 -0.276 0.000 1.048 98 V CA 1.474 63.609 62.300 -0.274 0.000 1.049 98 V CB -1.053 30.686 31.823 -0.140 0.000 0.672 98 V HN 0.486 nan 8.190 nan 0.000 0.457 99 A N -0.131 122.527 122.820 -0.269 0.000 1.930 99 A HA -0.168 4.152 4.320 0.000 0.000 0.217 99 A C 2.224 179.611 177.584 -0.328 0.000 1.175 99 A CA 1.943 53.818 52.037 -0.271 0.000 0.627 99 A CB -0.514 18.328 19.000 -0.263 0.000 0.815 99 A HN 0.497 nan 8.150 nan 0.000 0.443 100 L N 0.029 121.023 121.223 -0.382 0.000 2.017 100 L HA -0.080 4.260 4.340 0.000 0.000 0.208 100 L C -0.768 175.892 176.870 -0.349 0.000 1.073 100 L CA 1.945 56.551 54.840 -0.389 0.000 0.745 100 L CB -0.826 40.976 42.059 -0.429 0.000 0.894 100 L HN 0.196 nan 8.230 nan 0.000 0.432 101 P HA -0.182 nan 4.420 nan 0.000 0.218 101 P C 1.725 178.981 177.300 -0.073 0.000 1.148 101 P CA 1.376 64.342 63.100 -0.223 0.000 0.822 101 P CB -0.098 31.455 31.700 -0.246 0.000 0.784 102 I N -0.836 119.653 120.570 -0.136 0.000 2.286 102 I HA -0.117 4.053 4.170 0.000 0.000 0.245 102 I C 2.281 178.338 176.117 -0.100 0.000 1.104 102 I CA 1.416 62.658 61.300 -0.097 0.000 1.397 102 I CB -1.314 36.614 38.000 -0.119 0.000 1.072 102 I HN -0.011 nan 8.210 nan 0.000 0.417 103 R N 0.201 120.577 120.500 -0.207 0.000 2.092 103 R HA -0.067 4.273 4.340 0.000 0.000 0.231 103 R C 2.407 178.694 176.300 -0.022 0.000 1.119 103 R CA 0.808 56.755 56.100 -0.254 0.000 0.970 103 R CB -0.363 29.449 30.300 -0.815 0.000 0.864 103 R HN 0.146 nan 8.270 nan 0.000 0.440 104 V N 1.510 121.414 119.914 -0.018 0.000 2.252 104 V HA -0.356 3.764 4.120 0.000 0.000 0.249 104 V C 2.348 178.509 176.094 0.113 0.000 1.056 104 V CA 2.022 64.374 62.300 0.087 0.000 1.022 104 V CB -0.385 31.531 31.823 0.156 0.000 0.641 104 V HN 0.359 nan 8.190 nan 0.000 0.445 105 M N -0.640 119.012 119.600 0.088 0.000 2.106 105 M HA -0.265 4.215 4.480 0.000 0.000 0.259 105 M C 2.291 178.642 176.300 0.085 0.000 1.068 105 M CA 2.287 57.636 55.300 0.083 0.000 1.100 105 M CB -0.482 32.142 32.600 0.039 0.000 1.351 105 M HN 0.239 nan 8.290 nan 0.000 0.404 106 K N 0.930 121.379 120.400 0.083 0.000 2.032 106 K HA -0.159 4.162 4.320 0.000 0.000 0.209 106 K C 1.489 178.159 176.600 0.116 0.000 1.048 106 K CA 1.657 58.007 56.287 0.104 0.000 0.927 106 K CB -0.494 32.101 32.500 0.158 0.000 0.712 106 K HN 0.124 nan 8.250 nan 0.000 0.441 107 L N 0.631 121.939 121.223 0.140 0.000 2.141 107 L HA -0.019 4.321 4.340 0.000 0.000 0.209 107 L C 2.059 178.992 176.870 0.105 0.000 1.094 107 L CA 1.345 56.252 54.840 0.112 0.000 0.763 107 L CB -0.483 41.637 42.059 0.101 0.000 0.908 107 L HN 0.196 nan 8.230 nan 0.000 0.437 108 L N -1.248 120.050 121.223 0.124 0.000 2.376 108 L HA 0.070 4.410 4.340 0.000 0.000 0.219 108 L C 1.496 178.439 176.870 0.121 0.000 1.133 108 L CA 0.880 55.807 54.840 0.144 0.000 0.816 108 L CB -0.413 41.779 42.059 0.221 0.000 0.933 108 L HN 0.518 nan 8.230 nan 0.000 0.449 109 G N -0.900 107.959 108.800 0.097 0.000 2.198 109 G HA2 -0.186 3.774 3.960 0.000 0.000 0.156 109 G HA3 -0.186 3.774 3.960 0.000 0.000 0.156 109 G C 0.092 175.028 174.900 0.060 0.000 1.012 109 G CA -0.358 44.786 45.100 0.073 0.000 0.692 109 G HN -0.014 nan 8.290 nan 0.000 0.492 110 V N 1.707 121.658 119.914 0.061 0.000 2.540 110 V HA 0.261 4.381 4.120 0.000 0.000 0.297 110 V C 1.266 177.375 176.094 0.025 0.000 1.024 110 V CA 0.639 62.961 62.300 0.038 0.000 1.105 110 V CB 1.356 33.197 31.823 0.030 0.000 0.938 110 V HN 0.263 nan 8.190 nan 0.000 0.482 111 K N 4.388 124.795 120.400 0.012 0.000 2.370 111 K HA 0.442 4.762 4.320 0.000 0.000 0.194 111 K C 0.030 176.626 176.600 -0.007 0.000 1.070 111 K CA 0.545 56.834 56.287 0.003 0.000 0.998 111 K CB 0.765 33.264 32.500 -0.000 0.000 0.911 111 K HN 0.536 nan 8.250 nan 0.000 0.533 112 I N 1.616 122.179 120.570 -0.012 0.000 2.569 112 I HA 0.245 4.415 4.170 0.000 0.000 0.290 112 I C -1.379 174.729 176.117 -0.015 0.000 1.088 112 I CA -1.262 60.026 61.300 -0.020 0.000 1.047 112 I CB 2.410 40.387 38.000 -0.038 0.000 1.237 112 I HN -0.196 nan 8.210 nan 0.000 0.421 113 L N 7.423 128.641 121.223 -0.009 0.000 2.313 113 L HA 0.653 4.993 4.340 0.000 0.000 0.283 113 L C -1.035 175.846 176.870 0.019 0.000 1.013 113 L CA -0.080 54.759 54.840 -0.002 0.000 0.816 113 L CB 1.385 43.436 42.059 -0.014 0.000 1.236 113 L HN 0.536 nan 8.230 nan 0.000 0.419 114 M N 5.607 125.230 119.600 0.038 0.000 2.311 114 M HA 0.650 5.130 4.480 0.000 0.000 0.325 114 M C -1.206 175.190 176.300 0.160 0.000 1.061 114 M CA -0.751 54.593 55.300 0.072 0.000 0.957 114 M CB 2.065 34.637 32.600 -0.048 0.000 1.646 114 M HN 0.322 nan 8.290 nan 0.000 0.434 115 V N 1.473 121.462 119.914 0.125 0.000 2.709 115 V HA 0.681 4.801 4.120 0.000 0.000 0.308 115 V C -0.371 175.811 176.094 0.146 0.000 1.062 115 V CA -0.752 61.616 62.300 0.113 0.000 0.901 115 V CB 2.073 33.895 31.823 -0.001 0.000 1.003 115 V HN 0.967 nan 8.190 nan 0.000 0.425 116 S N 2.949 118.712 115.700 0.105 0.000 2.568 116 S HA 0.918 5.388 4.470 0.000 0.000 0.302 116 S C -0.747 173.871 174.600 0.029 0.000 1.082 116 S CA -0.721 57.499 58.200 0.034 0.000 1.009 116 S CB 2.220 65.339 63.200 -0.136 0.000 1.069 116 S HN 1.076 nan 8.310 nan 0.000 0.500 117 N N -0.174 118.562 118.700 0.060 0.000 2.853 117 N HA 0.706 5.446 4.740 0.000 0.000 0.258 117 N C -1.412 174.193 175.510 0.159 0.000 1.444 117 N CA -0.933 52.188 53.050 0.119 0.000 0.837 117 N CB 1.072 39.639 38.487 0.133 0.000 1.489 117 N HN 0.918 nan 8.380 nan 0.000 0.529 118 A N -0.622 122.310 122.820 0.186 0.000 2.312 118 A HA 0.927 5.247 4.320 0.000 0.000 0.326 118 A C -0.580 177.133 177.584 0.214 0.000 1.172 118 A CA -0.184 51.962 52.037 0.182 0.000 0.821 118 A CB 0.408 19.503 19.000 0.159 0.000 1.166 118 A HN 1.127 nan 8.150 nan 0.000 0.493 119 A N 0.899 123.827 122.820 0.181 0.000 2.556 119 A HA 0.795 5.115 4.320 0.000 0.000 0.294 119 A C 0.153 177.783 177.584 0.077 0.000 1.091 119 A CA -0.105 52.018 52.037 0.144 0.000 0.704 119 A CB 1.066 20.166 19.000 0.167 0.000 1.300 119 A HN 1.904 nan 8.150 nan 0.000 0.406 120 G N -0.038 108.785 108.800 0.037 0.000 2.403 120 G HA2 0.497 4.457 3.960 0.000 0.000 0.259 120 G HA3 0.497 4.457 3.960 0.000 0.000 0.259 120 G C 0.428 175.317 174.900 -0.017 0.000 1.244 120 G CA 0.306 45.406 45.100 -0.000 0.000 0.849 120 G HN 1.303 nan 8.290 nan 0.000 0.532 121 G N 1.207 109.992 108.800 -0.025 0.000 2.365 121 G HA2 0.382 4.342 3.960 0.000 0.000 0.293 121 G HA3 0.382 4.342 3.960 0.000 0.000 0.293 121 G C 0.840 175.713 174.900 -0.044 0.000 1.128 121 G CA -0.497 44.580 45.100 -0.039 0.000 0.971 121 G HN 0.532 nan 8.290 nan 0.000 0.422 122 L N 2.551 123.749 121.223 -0.043 0.000 2.130 122 L HA 0.102 4.442 4.340 0.000 0.000 0.200 122 L C 1.664 178.512 176.870 -0.037 0.000 1.075 122 L CA -0.124 54.694 54.840 -0.037 0.000 0.768 122 L CB -0.252 41.787 42.059 -0.034 0.000 0.933 122 L HN 0.454 nan 8.230 nan 0.000 0.451 123 N N 1.382 120.057 118.700 -0.041 0.000 2.359 123 N HA -0.125 4.615 4.740 0.000 0.000 0.261 123 N C 0.761 176.239 175.510 -0.054 0.000 1.267 123 N CA 0.293 53.317 53.050 -0.043 0.000 0.864 123 N CB 0.758 39.214 38.487 -0.053 0.000 1.063 123 N HN 0.082 nan 8.380 nan 0.000 0.474 124 R N 1.678 122.157 120.500 -0.036 0.000 2.235 124 R HA -0.061 4.279 4.340 0.000 0.000 0.213 124 R C 1.686 177.964 176.300 -0.037 0.000 1.059 124 R CA 0.726 56.806 56.100 -0.033 0.000 0.997 124 R CB -0.625 29.664 30.300 -0.020 0.000 0.884 124 R HN 0.714 nan 8.270 nan 0.000 0.462 125 S N -0.272 115.403 115.700 -0.042 0.000 2.562 125 S HA 0.085 4.555 4.470 0.000 0.000 0.221 125 S C 0.969 175.516 174.600 -0.088 0.000 0.975 125 S CA -0.155 58.026 58.200 -0.031 0.000 0.918 125 S CB -0.121 63.085 63.200 0.009 0.000 0.772 125 S HN 0.080 nan 8.310 nan 0.000 0.531 126 L N 1.816 122.946 121.223 -0.154 0.000 2.418 126 L HA 0.464 4.805 4.340 0.000 0.000 0.265 126 L C 0.330 177.134 176.870 -0.109 0.000 1.143 126 L CA -0.400 54.303 54.840 -0.228 0.000 0.809 126 L CB 0.785 42.709 42.059 -0.225 0.000 1.124 126 L HN 0.157 nan 8.230 nan 0.000 0.456 127 K N 2.387 122.736 120.400 -0.085 0.000 2.350 127 K HA 0.557 4.877 4.320 0.000 0.000 0.241 127 K C -0.957 175.611 176.600 -0.054 0.000 0.994 127 K CA -1.080 55.177 56.287 -0.050 0.000 0.839 127 K CB 1.942 34.426 32.500 -0.026 0.000 1.244 127 K HN 0.342 nan 8.250 nan 0.000 0.443 128 L N 1.052 122.245 121.223 -0.049 0.000 2.514 128 L HA -0.029 4.311 4.340 0.000 0.000 0.280 128 L C 1.389 178.219 176.870 -0.067 0.000 1.223 128 L CA 1.240 56.051 54.840 -0.048 0.000 0.864 128 L CB -0.194 41.838 42.059 -0.045 0.000 1.118 128 L HN 1.129 nan 8.230 nan 0.000 0.494 129 G N 1.340 110.099 108.800 -0.068 0.000 2.234 129 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 129 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 129 G C 0.183 174.910 174.900 -0.287 0.000 0.987 129 G CA 0.013 45.033 45.100 -0.134 0.000 0.625 129 G HN 0.642 nan 8.290 nan 0.000 0.532 130 D N 0.092 120.392 120.400 -0.167 0.000 2.419 130 D HA 0.427 5.067 4.640 0.000 0.000 0.236 130 D C 0.538 176.813 176.300 -0.042 0.000 1.165 130 D CA 0.394 54.316 54.000 -0.131 0.000 0.882 130 D CB 0.119 40.926 40.800 0.012 0.000 1.201 130 D HN 0.248 nan 8.370 nan 0.000 0.443 131 F N 0.446 120.549 119.950 0.254 0.000 2.427 131 F HA 0.344 4.871 4.527 0.000 0.000 0.346 131 F C 0.210 176.216 175.800 0.344 0.000 1.120 131 F CA -1.060 57.135 58.000 0.325 0.000 1.033 131 F CB 1.284 40.559 39.000 0.458 0.000 1.126 131 F HN -0.125 nan 8.300 nan 0.000 0.462 132 V N 5.655 125.845 119.914 0.460 0.000 2.293 132 V HA 0.248 4.368 4.120 0.000 0.000 0.275 132 V C 0.293 176.537 176.094 0.250 0.000 1.021 132 V CA -0.737 61.757 62.300 0.324 0.000 0.815 132 V CB 0.868 32.808 31.823 0.196 0.000 1.025 132 V HN 0.591 nan 8.190 nan 0.000 0.448 133 I N 5.438 126.174 120.570 0.276 0.000 2.668 133 I HA 0.025 4.195 4.170 0.000 0.000 0.285 133 I C 0.345 176.443 176.117 -0.031 0.000 1.168 133 I CA 0.247 61.607 61.300 0.101 0.000 1.424 133 I CB 0.412 38.554 38.000 0.236 0.000 1.377 133 I HN 0.374 nan 8.210 nan 0.000 0.560 134 L N 8.179 129.264 121.223 -0.230 0.000 2.418 134 L HA 0.119 4.459 4.340 0.000 0.000 0.274 134 L C 1.321 177.911 176.870 -0.466 0.000 1.135 134 L CA -0.063 54.511 54.840 -0.443 0.000 0.870 134 L CB 0.249 41.788 42.059 -0.867 0.000 1.154 134 L HN 0.739 nan 8.230 nan 0.000 0.462 135 K N 0.148 120.388 120.400 -0.267 0.000 2.355 135 K HA 0.250 4.570 4.320 0.000 0.000 0.198 135 K C -0.148 176.433 176.600 -0.030 0.000 1.039 135 K CA -0.165 56.080 56.287 -0.070 0.000 1.075 135 K CB 0.838 33.358 32.500 0.034 0.000 0.870 135 K HN 0.505 nan 8.250 nan 0.000 0.540 136 D N 0.056 120.322 120.400 -0.224 0.000 2.725 136 D HA 0.182 4.822 4.640 0.000 0.000 0.292 136 D C -1.705 174.591 176.300 -0.006 0.000 1.288 136 D CA -0.516 53.477 54.000 -0.013 0.000 0.784 136 D CB 1.251 42.070 40.800 0.032 0.000 1.308 136 D HN 0.324 nan 8.370 nan 0.000 0.429 137 H N -1.080 118.106 119.070 0.194 0.000 3.008 137 H HA 0.628 5.184 4.556 0.000 0.000 0.354 137 H C -1.020 174.427 175.328 0.198 0.000 1.252 137 H CA -0.951 55.218 56.048 0.202 0.000 1.117 137 H CB 1.194 31.120 29.762 0.274 0.000 1.857 137 H HN 0.244 nan 8.280 nan 0.000 0.547 138 I N 2.475 123.316 120.570 0.453 0.000 2.382 138 I HA 0.107 4.277 4.170 0.000 0.000 0.285 138 I C -1.028 175.314 176.117 0.375 0.000 1.007 138 I CA -0.610 60.905 61.300 0.358 0.000 1.142 138 I CB 1.636 39.754 38.000 0.196 0.000 1.289 138 I HN 0.560 nan 8.210 nan 0.000 0.453 139 Y N 7.207 127.635 120.300 0.214 0.000 2.802 139 Y HA 0.301 4.852 4.550 0.001 0.000 0.330 139 Y C 0.941 176.884 175.900 0.073 0.000 1.193 139 Y CA -0.658 57.487 58.100 0.077 0.000 1.427 139 Y CB 0.608 39.092 38.460 0.040 0.000 1.357 139 Y HN 0.658 nan 8.280 nan 0.000 0.501 140 L N 4.922 126.253 121.223 0.180 0.000 2.042 140 L HA -0.154 4.186 4.340 0.000 0.000 0.210 140 L C -0.759 176.064 176.870 -0.077 0.000 1.076 140 L CA 1.180 56.047 54.840 0.045 0.000 0.749 140 L CB -1.509 40.584 42.059 0.056 0.000 0.893 140 L HN 0.471 nan 8.230 nan 0.000 0.432 141 P HA -0.112 nan 4.420 nan 0.000 0.217 141 P C 1.574 178.585 177.300 -0.482 0.000 1.150 141 P CA 1.553 64.525 63.100 -0.215 0.000 0.832 141 P CB -0.166 31.474 31.700 -0.100 0.000 0.787 142 G N 0.126 108.260 108.800 -1.110 0.000 2.421 142 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 142 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 142 G C 1.473 176.149 174.900 -0.373 0.000 1.171 142 G CA 0.584 45.027 45.100 -1.096 0.000 0.775 142 G HN 0.221 nan 8.290 nan 0.000 0.543 143 L N 0.677 121.767 121.223 -0.221 0.000 2.131 143 L HA 0.028 4.368 4.340 0.000 0.000 0.210 143 L C 2.726 179.550 176.870 -0.077 0.000 1.092 143 L CA 0.894 55.687 54.840 -0.078 0.000 0.759 143 L CB -0.376 41.674 42.059 -0.016 0.000 0.903 143 L HN 0.328 nan 8.230 nan 0.000 0.435 144 G N -1.075 107.663 108.800 -0.105 0.000 3.262 144 G HA2 0.199 4.159 3.960 0.000 0.000 0.228 144 G HA3 0.199 4.159 3.960 0.000 0.000 0.228 144 G C 0.749 175.605 174.900 -0.073 0.000 1.197 144 G CA -0.294 44.764 45.100 -0.070 0.000 0.819 144 G HN 0.231 nan 8.290 nan 0.000 0.531 145 L N -0.435 120.734 121.223 -0.089 0.000 4.406 145 L HA -0.128 4.212 4.340 0.000 0.000 0.406 145 L C -0.037 176.784 176.870 -0.082 0.000 1.133 145 L CA 0.208 55.007 54.840 -0.069 0.000 0.974 145 L CB -1.934 40.102 42.059 -0.038 0.000 2.152 145 L HN 0.310 nan 8.230 nan 0.000 0.736 146 N N 0.275 118.896 118.700 -0.132 0.000 2.401 146 N HA 0.169 4.910 4.740 0.000 0.000 0.264 146 N C 0.260 175.670 175.510 -0.166 0.000 1.238 146 N CA -0.132 52.848 53.050 -0.116 0.000 0.889 146 N CB 0.158 38.594 38.487 -0.086 0.000 1.196 146 N HN 0.403 nan 8.380 nan 0.000 0.511 147 N N 1.558 120.143 118.700 -0.192 0.000 2.483 147 N HA 0.004 4.744 4.740 0.000 0.000 0.264 147 N C 1.355 176.881 175.510 0.027 0.000 1.197 147 N CA -0.031 52.940 53.050 -0.132 0.000 0.927 147 N CB 1.024 39.478 38.487 -0.056 0.000 1.065 147 N HN 0.215 nan 8.380 nan 0.000 0.461 148 I N 3.856 124.520 120.570 0.157 0.000 2.399 148 I HA -0.258 3.912 4.170 0.000 0.000 0.254 148 I C 1.451 177.549 176.117 -0.031 0.000 1.146 148 I CA 1.231 62.564 61.300 0.055 0.000 1.412 148 I CB 0.235 38.264 38.000 0.049 0.000 1.076 148 I HN 0.604 nan 8.210 nan 0.000 0.432 149 L N 0.211 121.414 121.223 -0.034 0.000 2.599 149 L HA 0.068 4.408 4.340 0.000 0.000 0.230 149 L C 0.678 177.492 176.870 -0.093 0.000 1.141 149 L CA -0.367 54.401 54.840 -0.120 0.000 0.877 149 L CB -0.062 41.896 42.059 -0.168 0.000 1.009 149 L HN -0.071 nan 8.230 nan 0.000 0.447 150 V N 1.199 121.081 119.914 -0.053 0.000 2.644 150 V HA 0.337 4.457 4.120 0.000 0.000 0.305 150 V C 0.868 176.929 176.094 -0.056 0.000 1.053 150 V CA 0.930 63.202 62.300 -0.046 0.000 1.186 150 V CB -0.188 31.613 31.823 -0.036 0.000 0.895 150 V HN 0.554 nan 8.190 nan 0.000 0.490 151 G N 6.080 114.849 108.800 -0.053 0.000 2.353 151 G HA2 0.028 3.988 3.960 0.000 0.000 0.615 151 G HA3 0.028 3.988 3.960 0.000 0.000 0.615 151 G C -3.141 171.723 174.900 -0.060 0.000 1.280 151 G CA -0.993 44.076 45.100 -0.050 0.000 1.000 151 G HN 0.641 nan 8.290 nan 0.000 0.516 152 P HA 0.208 nan 4.420 nan 0.000 0.262 152 P C -0.010 177.259 177.300 -0.052 0.000 1.182 152 P CA 0.013 63.087 63.100 -0.044 0.000 0.761 152 P CB 0.342 32.026 31.700 -0.027 0.000 0.795 153 N N 2.796 121.460 118.700 -0.059 0.000 2.497 153 N HA -0.013 4.727 4.740 0.000 0.000 0.268 153 N C -0.269 175.263 175.510 0.037 0.000 1.171 153 N CA -0.013 53.015 53.050 -0.037 0.000 0.948 153 N CB 0.210 38.665 38.487 -0.052 0.000 1.069 153 N HN 0.151 nan 8.380 nan 0.000 0.460 154 Q N 2.340 122.205 119.800 0.109 0.000 2.472 154 Q HA 0.013 4.353 4.340 0.000 0.000 0.227 154 Q C 0.281 176.418 176.000 0.229 0.000 1.156 154 Q CA -0.065 55.857 55.803 0.198 0.000 0.924 154 Q CB 1.046 29.984 28.738 0.332 0.000 1.354 154 Q HN 0.694 nan 8.270 nan 0.000 0.525 155 E N 2.609 122.863 120.200 0.091 0.000 2.153 155 E HA -0.163 4.187 4.350 0.000 0.000 0.194 155 E C 1.551 178.126 176.600 -0.041 0.000 0.988 155 E CA 1.381 57.800 56.400 0.031 0.000 0.811 155 E CB 0.090 29.785 29.700 -0.007 0.000 0.746 155 E HN 0.655 nan 8.360 nan 0.000 0.466 156 A N -0.588 122.163 122.820 -0.116 0.000 1.997 156 A HA -0.194 4.126 4.320 0.000 0.000 0.221 156 A C 1.810 179.130 177.584 -0.441 0.000 1.172 156 A CA 1.702 53.534 52.037 -0.342 0.000 0.645 156 A CB -0.703 17.962 19.000 -0.559 0.000 0.813 156 A HN 0.373 nan 8.150 nan 0.000 0.454 157 F N -1.724 118.215 119.950 -0.019 0.000 2.437 157 F HA 0.429 4.956 4.527 0.000 0.000 0.288 157 F C 1.487 177.124 175.800 -0.271 0.000 1.085 157 F CA 0.720 58.688 58.000 -0.053 0.000 1.430 157 F CB 0.071 39.114 39.000 0.072 0.000 1.120 157 F HN 0.415 nan 8.300 nan 0.000 0.556 158 G N -1.223 107.426 108.800 -0.252 0.000 2.428 158 G HA2 0.340 4.300 3.960 0.000 0.000 0.304 158 G HA3 0.340 4.300 3.960 0.000 0.000 0.304 158 G C -1.314 173.405 174.900 -0.301 0.000 1.303 158 G CA -0.614 44.086 45.100 -0.666 0.000 0.825 158 G HN -0.166 nan 8.290 nan 0.000 0.484 159 T N -0.991 113.447 114.554 -0.194 0.000 2.849 159 T HA 0.366 4.716 4.350 0.000 0.000 0.284 159 T C 1.772 176.533 174.700 0.101 0.000 1.004 159 T CA 0.064 62.166 62.100 0.004 0.000 1.021 159 T CB 1.210 70.091 68.868 0.022 0.000 1.013 159 T HN 0.675 nan 8.240 nan 0.000 0.527 160 R N 1.617 122.075 120.500 -0.070 0.000 2.091 160 R HA 0.021 4.361 4.340 0.000 0.000 0.238 160 R C -0.076 175.945 176.300 -0.465 0.000 1.136 160 R CA 1.759 57.642 56.100 -0.362 0.000 0.959 160 R CB -0.337 29.542 30.300 -0.702 0.000 0.856 160 R HN 0.542 nan 8.270 nan 0.000 0.437 161 F N 1.919 121.925 119.950 0.094 0.000 2.366 161 F HA 0.433 4.961 4.527 0.000 0.000 0.357 161 F C -2.067 173.788 175.800 0.091 0.000 1.107 161 F CA -3.114 54.934 58.000 0.080 0.000 1.208 161 F CB 1.048 40.080 39.000 0.054 0.000 1.464 161 F HN -0.041 nan 8.300 nan 0.000 0.501 162 P HA 0.270 nan 4.420 nan 0.000 0.271 162 P C -0.264 177.132 177.300 0.160 0.000 1.216 162 P CA -0.206 63.010 63.100 0.194 0.000 0.771 162 P CB 0.947 32.784 31.700 0.229 0.000 0.864 163 A N 3.274 126.162 122.820 0.112 0.000 2.371 163 A HA 0.347 4.667 4.320 0.000 0.000 0.257 163 A C 0.375 177.995 177.584 0.060 0.000 1.089 163 A CA -0.404 51.682 52.037 0.081 0.000 0.794 163 A CB -0.123 18.910 19.000 0.055 0.000 1.029 163 A HN 0.621 nan 8.150 nan 0.000 0.488 164 L N 2.063 123.313 121.223 0.044 0.000 3.108 164 L HA 0.183 4.523 4.340 0.000 0.000 0.251 164 L C 0.812 177.668 176.870 -0.024 0.000 1.315 164 L CA -0.049 54.792 54.840 0.001 0.000 1.048 164 L CB 0.259 42.319 42.059 0.002 0.000 1.432 164 L HN 0.668 nan 8.230 nan 0.000 0.543 165 S N 0.781 116.479 115.700 -0.004 0.000 2.528 165 S HA 0.102 4.572 4.470 0.000 0.000 0.277 165 S C 1.054 175.647 174.600 -0.012 0.000 1.297 165 S CA -0.084 58.116 58.200 -0.001 0.000 1.052 165 S CB 0.227 63.433 63.200 0.010 0.000 0.917 165 S HN 0.643 nan 8.310 nan 0.000 0.492 166 N N 2.622 121.323 118.700 0.001 0.000 2.721 166 N HA -0.235 4.505 4.740 0.000 0.000 0.249 166 N C 0.798 176.285 175.510 -0.037 0.000 1.072 166 N CA 0.979 54.034 53.050 0.008 0.000 0.710 166 N CB -1.272 37.220 38.487 0.009 0.000 0.993 166 N HN 0.700 nan 8.380 nan 0.000 0.547 167 A N -0.861 121.901 122.820 -0.097 0.000 1.933 167 A HA -0.090 4.231 4.320 0.000 0.000 0.218 167 A C 0.612 177.916 177.584 -0.466 0.000 1.175 167 A CA 1.295 53.158 52.037 -0.290 0.000 0.628 167 A CB -0.321 18.436 19.000 -0.406 0.000 0.814 167 A HN 0.447 nan 8.150 nan 0.000 0.444 168 Y N 0.846 121.139 120.300 -0.012 0.000 2.751 168 Y HA 0.336 4.886 4.550 0.000 0.000 0.333 168 Y C 0.034 175.953 175.900 0.032 0.000 1.122 168 Y CA -1.404 56.699 58.100 0.005 0.000 1.367 168 Y CB -0.280 38.177 38.460 -0.005 0.000 1.242 168 Y HN 0.305 nan 8.280 nan 0.000 0.505 169 D N 2.661 123.112 120.400 0.084 0.000 2.793 169 D HA -0.135 4.505 4.640 0.000 0.000 0.230 169 D C 1.500 177.859 176.300 0.100 0.000 1.139 169 D CA 0.420 54.459 54.000 0.065 0.000 0.838 169 D CB 0.866 41.689 40.800 0.037 0.000 1.149 169 D HN 0.671 nan 8.370 nan 0.000 0.526 170 R N 2.669 123.215 120.500 0.077 0.000 2.120 170 R HA -0.145 4.196 4.340 0.000 0.000 0.234 170 R C 0.799 177.136 176.300 0.061 0.000 1.123 170 R CA 1.099 57.247 56.100 0.080 0.000 0.975 170 R CB -0.144 30.192 30.300 0.061 0.000 0.866 170 R HN 0.380 nan 8.270 nan 0.000 0.446 171 D N 1.387 121.808 120.400 0.036 0.000 2.144 171 D HA -0.064 4.577 4.640 0.000 0.000 0.200 171 D C 2.142 178.437 176.300 -0.008 0.000 0.978 171 D CA 1.019 55.026 54.000 0.012 0.000 0.833 171 D CB -0.101 40.697 40.800 -0.003 0.000 0.961 171 D HN 0.250 nan 8.370 nan 0.000 0.470 172 L N 0.340 121.561 121.223 -0.004 0.000 2.093 172 L HA -0.098 4.242 4.340 0.000 0.000 0.208 172 L C 2.547 179.382 176.870 -0.058 0.000 1.085 172 L CA 0.964 55.758 54.840 -0.076 0.000 0.755 172 L CB -0.215 41.824 42.059 -0.033 0.000 0.904 172 L HN -0.069 nan 8.230 nan 0.000 0.435 173 R N 0.285 120.859 120.500 0.123 0.000 2.075 173 R HA -0.173 4.167 4.340 0.000 0.000 0.232 173 R C 2.353 178.730 176.300 0.128 0.000 1.126 173 R CA 1.371 57.601 56.100 0.216 0.000 0.963 173 R CB -0.280 30.152 30.300 0.221 0.000 0.858 173 R HN 0.274 nan 8.270 nan 0.000 0.435 174 K N 1.097 121.540 120.400 0.072 0.000 2.032 174 K HA -0.190 4.130 4.320 0.000 0.000 0.209 174 K C 2.064 178.677 176.600 0.022 0.000 1.048 174 K CA 1.451 57.767 56.287 0.048 0.000 0.927 174 K CB -0.184 32.333 32.500 0.029 0.000 0.712 174 K HN 0.089 nan 8.250 nan 0.000 0.441 175 L N 1.224 122.431 121.223 -0.027 0.000 2.046 175 L HA -0.067 4.273 4.340 0.000 0.000 0.208 175 L C 2.339 179.182 176.870 -0.044 0.000 1.077 175 L CA 2.126 56.929 54.840 -0.060 0.000 0.747 175 L CB -0.777 41.206 42.059 -0.126 0.000 0.896 175 L HN 0.272 nan 8.230 nan 0.000 0.432 176 A N -0.972 121.791 122.820 -0.096 0.000 1.902 176 A HA -0.135 4.185 4.320 0.000 0.000 0.217 176 A C 2.258 180.089 177.584 0.411 0.000 1.181 176 A CA 2.036 54.085 52.037 0.020 0.000 0.623 176 A CB -1.152 17.712 19.000 -0.228 0.000 0.818 176 A HN 0.321 nan 8.150 nan 0.000 0.443 177 V N -0.021 120.055 119.914 0.269 0.000 2.237 177 V HA -0.361 3.759 4.120 0.000 0.000 0.245 177 V C 2.656 178.780 176.094 0.050 0.000 1.046 177 V CA 2.370 64.778 62.300 0.180 0.000 1.007 177 V CB -1.086 30.810 31.823 0.121 0.000 0.638 177 V HN 0.663 nan 8.190 nan 0.000 0.445 178 Q N -0.571 119.249 119.800 0.034 0.000 2.118 178 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 178 Q C 2.284 178.267 176.000 -0.030 0.000 0.998 178 Q CA 2.342 58.139 55.803 -0.009 0.000 0.872 178 Q CB -0.525 28.212 28.738 -0.003 0.000 0.925 178 Q HN 0.549 nan 8.270 nan 0.000 0.414 179 V N 0.616 120.550 119.914 0.033 0.000 2.343 179 V HA -0.278 3.842 4.120 0.000 0.000 0.247 179 V C 2.218 178.223 176.094 -0.149 0.000 1.051 179 V CA 1.790 64.120 62.300 0.049 0.000 1.036 179 V CB -0.929 31.017 31.823 0.204 0.000 0.654 179 V HN 0.441 nan 8.190 nan 0.000 0.451 180 A N -0.545 122.075 122.820 -0.333 0.000 1.930 180 A HA -0.242 4.078 4.320 0.000 0.000 0.217 180 A C 2.160 179.175 177.584 -0.949 0.000 1.175 180 A CA 1.949 53.200 52.037 -1.311 0.000 0.627 180 A CB -0.462 17.763 19.000 -1.292 0.000 0.815 180 A HN 0.560 nan 8.150 nan 0.000 0.443 181 E N 0.016 119.950 120.200 -0.444 0.000 2.051 181 E HA -0.184 4.166 4.350 0.000 0.000 0.192 181 E C 1.889 178.359 176.600 -0.215 0.000 0.991 181 E CA 1.589 57.824 56.400 -0.275 0.000 0.799 181 E CB -0.159 29.451 29.700 -0.151 0.000 0.748 181 E HN 0.729 nan 8.360 nan 0.000 0.449 182 E N -0.361 119.739 120.200 -0.166 0.000 2.333 182 E HA -0.128 4.222 4.350 0.000 0.000 0.198 182 E C 0.626 177.184 176.600 -0.071 0.000 1.007 182 E CA 0.821 57.168 56.400 -0.089 0.000 0.845 182 E CB -0.041 29.632 29.700 -0.046 0.000 0.766 182 E HN 0.229 nan 8.360 nan 0.000 0.507 183 N N -1.007 117.612 118.700 -0.135 0.000 2.234 183 N HA 0.147 4.887 4.740 0.000 0.000 0.227 183 N C 0.146 175.705 175.510 0.082 0.000 1.151 183 N CA 0.371 53.428 53.050 0.012 0.000 0.865 183 N CB 1.741 40.332 38.487 0.174 0.000 1.066 183 N HN 0.136 nan 8.380 nan 0.000 0.515 184 G N 1.112 109.886 108.800 -0.043 0.000 2.147 184 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 184 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 184 G C 0.139 175.102 174.900 0.104 0.000 1.005 184 G CA 0.573 45.689 45.100 0.026 0.000 0.713 184 G HN 0.500 nan 8.290 nan 0.000 0.515 185 F N -2.398 117.497 119.950 -0.093 0.000 2.802 185 F HA 0.555 5.082 4.527 0.000 0.000 0.346 185 F C 1.244 176.941 175.800 -0.172 0.000 1.229 185 F CA -0.040 57.886 58.000 -0.123 0.000 1.142 185 F CB -0.154 38.781 39.000 -0.108 0.000 1.146 185 F HN 0.103 nan 8.300 nan 0.000 0.510 186 G N 1.912 110.495 108.800 -0.362 0.000 2.448 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 186 G C 1.522 176.311 174.900 -0.185 0.000 1.127 186 G CA 1.076 45.990 45.100 -0.310 0.000 0.766 186 G HN 0.550 nan 8.290 nan 0.000 0.552 187 N N 0.923 119.547 118.700 -0.127 0.000 2.381 187 N HA -0.047 4.693 4.740 0.000 0.000 0.182 187 N C 1.955 177.385 175.510 -0.134 0.000 1.025 187 N CA 0.657 53.637 53.050 -0.117 0.000 0.888 187 N CB -0.378 38.069 38.487 -0.066 0.000 0.965 187 N HN 0.380 nan 8.380 nan 0.000 0.438 188 L N 0.549 121.720 121.223 -0.086 0.000 2.418 188 L HA 0.166 4.506 4.340 0.000 0.000 0.218 188 L C 0.380 177.239 176.870 -0.018 0.000 1.125 188 L CA 0.081 54.870 54.840 -0.084 0.000 0.835 188 L CB 0.180 42.146 42.059 -0.155 0.000 0.953 188 L HN -0.068 nan 8.230 nan 0.000 0.454 189 V N 0.677 120.559 119.914 -0.053 0.000 2.432 189 V HA 0.218 4.338 4.120 0.000 0.000 0.275 189 V C -0.040 176.007 176.094 -0.079 0.000 1.043 189 V CA -0.432 61.921 62.300 0.090 0.000 0.925 189 V CB 0.848 32.709 31.823 0.062 0.000 0.985 189 V HN 0.176 nan 8.190 nan 0.000 0.466 190 H N 3.537 122.719 119.070 0.186 0.000 2.812 190 H HA 0.617 5.173 4.556 0.000 0.000 0.355 190 H C -1.036 174.393 175.328 0.169 0.000 1.207 190 H CA -0.894 55.237 56.048 0.139 0.000 1.217 190 H CB 2.435 32.259 29.762 0.103 0.000 1.874 190 H HN 0.555 nan 8.280 nan 0.000 0.581 191 Q N 0.035 119.991 119.800 0.259 0.000 2.394 191 Q HA 0.604 4.944 4.340 0.000 0.000 0.273 191 Q C -0.545 175.532 176.000 0.128 0.000 1.089 191 Q CA -1.001 54.908 55.803 0.176 0.000 0.812 191 Q CB 3.360 32.183 28.738 0.141 0.000 1.353 191 Q HN 0.888 nan 8.270 nan 0.000 0.438 192 G N -0.083 108.763 108.800 0.077 0.000 2.554 192 G HA2 0.458 4.418 3.960 0.000 0.000 0.306 192 G HA3 0.458 4.418 3.960 0.000 0.000 0.306 192 G C -1.674 173.237 174.900 0.019 0.000 1.320 192 G CA -0.512 44.620 45.100 0.054 0.000 0.800 192 G HN 0.339 nan 8.290 nan 0.000 0.481 193 V N 0.769 120.705 119.914 0.036 0.000 2.370 193 V HA 0.420 4.540 4.120 0.000 0.000 0.279 193 V C -0.803 175.349 176.094 0.097 0.000 1.029 193 V CA -0.583 61.748 62.300 0.053 0.000 0.870 193 V CB 1.038 32.896 31.823 0.059 0.000 0.984 193 V HN 0.648 nan 8.190 nan 0.000 0.451 194 Y N 5.110 125.402 120.300 -0.013 0.000 2.327 194 Y HA 0.595 5.145 4.550 0.000 0.000 0.336 194 Y C -0.146 175.804 175.900 0.082 0.000 1.035 194 Y CA -0.304 57.808 58.100 0.020 0.000 1.165 194 Y CB 1.643 40.094 38.460 -0.015 0.000 1.181 194 Y HN 0.461 nan 8.280 nan 0.000 0.494 195 V N 8.901 128.691 119.914 -0.206 0.000 2.435 195 V HA 0.388 4.508 4.120 0.000 0.000 0.290 195 V C -0.520 175.432 176.094 -0.238 0.000 1.030 195 V CA -0.945 61.311 62.300 -0.075 0.000 0.881 195 V CB 1.371 33.172 31.823 -0.037 0.000 0.983 195 V HN 0.959 nan 8.190 nan 0.000 0.445 196 M N 6.462 126.108 119.600 0.076 0.000 2.120 196 M HA 0.396 4.876 4.480 0.000 0.000 0.354 196 M C -0.273 176.081 176.300 0.090 0.000 1.287 196 M CA -0.141 55.246 55.300 0.144 0.000 1.103 196 M CB 0.383 33.179 32.600 0.326 0.000 1.623 196 M HN 0.836 nan 8.290 nan 0.000 0.471 197 N N 3.745 122.470 118.700 0.041 0.000 2.414 197 N HA 0.309 5.049 4.740 0.000 0.000 0.256 197 N C 0.957 176.523 175.510 0.093 0.000 1.029 197 N CA 0.122 53.199 53.050 0.045 0.000 0.948 197 N CB 1.478 39.967 38.487 0.003 0.000 1.102 197 N HN 0.803 nan 8.380 nan 0.000 0.496 198 G N 2.501 111.361 108.800 0.099 0.000 2.475 198 G HA2 0.070 4.030 3.960 0.000 0.000 0.220 198 G HA3 0.070 4.030 3.960 0.000 0.000 0.220 198 G C 0.837 175.825 174.900 0.146 0.000 1.125 198 G CA 0.687 45.866 45.100 0.133 0.000 0.755 198 G HN 1.151 nan 8.290 nan 0.000 0.565 199 G N -0.129 108.698 108.800 0.046 0.000 2.750 199 G HA2 -0.110 3.850 3.960 0.000 0.000 0.228 199 G HA3 -0.110 3.850 3.960 0.000 0.000 0.228 199 G C -1.085 173.790 174.900 -0.042 0.000 1.367 199 G CA 0.140 45.203 45.100 -0.061 0.000 0.871 199 G HN 0.407 nan 8.290 nan 0.000 0.560 200 P HA 0.273 nan 4.420 nan 0.000 0.261 200 P C 0.583 177.610 177.300 -0.454 0.000 1.268 200 P CA 0.074 62.900 63.100 -0.457 0.000 0.833 200 P CB -0.059 31.343 31.700 -0.497 0.000 1.231 201 C N 0.818 119.957 119.300 -0.268 0.000 2.653 201 C HA 0.155 4.615 4.460 0.000 0.000 0.421 201 C C 1.144 175.985 174.990 -0.248 0.000 1.334 201 C CA -0.307 58.577 59.018 -0.224 0.000 1.885 201 C CB -1.387 26.298 27.740 -0.093 0.000 2.645 201 C HN 0.242 nan 8.230 nan 0.000 0.601 202 Y N 0.877 121.125 120.300 -0.087 0.000 2.459 202 Y HA 0.150 4.700 4.550 0.000 0.000 0.349 202 Y C 1.012 176.882 175.900 -0.051 0.000 1.266 202 Y CA 0.068 58.127 58.100 -0.068 0.000 1.483 202 Y CB 0.473 38.901 38.460 -0.054 0.000 1.362 202 Y HN 0.594 nan 8.280 nan 0.000 0.628 203 E N 0.385 120.678 120.200 0.154 0.000 2.338 203 E HA 0.146 4.496 4.350 0.000 0.000 0.272 203 E C -0.061 176.569 176.600 0.050 0.000 1.029 203 E CA -0.449 55.988 56.400 0.063 0.000 0.872 203 E CB 0.459 30.180 29.700 0.036 0.000 1.015 203 E HN 0.510 nan 8.360 nan 0.000 0.417 204 T N -0.017 114.554 114.554 0.028 0.000 2.813 204 T HA 0.115 4.466 4.350 0.000 0.000 0.297 204 T C -1.731 172.973 174.700 0.007 0.000 1.036 204 T CA -1.471 60.639 62.100 0.016 0.000 1.044 204 T CB 0.685 69.559 68.868 0.010 0.000 0.993 204 T HN 0.135 nan 8.240 nan 0.000 0.535 205 P HA -0.067 nan 4.420 nan 0.000 0.216 205 P C 1.638 178.936 177.300 -0.004 0.000 1.150 205 P CA 1.630 64.726 63.100 -0.006 0.000 0.843 205 P CB -0.317 31.378 31.700 -0.008 0.000 0.787 206 A N -0.253 122.566 122.820 -0.002 0.000 1.930 206 A HA -0.214 4.106 4.320 0.000 0.000 0.217 206 A C 2.133 179.717 177.584 -0.000 0.000 1.175 206 A CA 1.557 53.593 52.037 -0.001 0.000 0.627 206 A CB -1.114 17.885 19.000 -0.001 0.000 0.815 206 A HN 0.174 nan 8.150 nan 0.000 0.443 207 E N -0.694 119.507 120.200 0.001 0.000 2.051 207 E HA -0.190 4.160 4.350 0.000 0.000 0.192 207 E C 2.097 178.696 176.600 -0.001 0.000 0.991 207 E CA 1.384 57.785 56.400 0.002 0.000 0.799 207 E CB -0.393 29.309 29.700 0.005 0.000 0.748 207 E HN 0.682 nan 8.360 nan 0.000 0.449 208 C N 0.542 119.840 119.300 -0.003 0.000 2.432 208 C HA -0.124 4.336 4.460 0.000 0.000 0.277 208 C C 2.885 177.870 174.990 -0.009 0.000 1.249 208 C CA 1.199 60.212 59.018 -0.009 0.000 1.725 208 C CB -1.025 26.708 27.740 -0.012 0.000 2.028 208 C HN 0.517 nan 8.230 nan 0.000 0.477 209 T N 0.934 115.483 114.554 -0.007 0.000 2.684 209 T HA -0.271 4.079 4.350 0.000 0.000 0.267 209 T C 1.820 176.518 174.700 -0.002 0.000 1.036 209 T CA 1.876 63.973 62.100 -0.005 0.000 1.148 209 T CB -0.395 68.470 68.868 -0.005 0.000 0.863 209 T HN 0.609 nan 8.240 nan 0.000 0.436 210 M N 0.515 120.115 119.600 -0.001 0.000 2.117 210 M HA -0.060 4.420 4.480 0.000 0.000 0.262 210 M C 1.999 178.301 176.300 0.003 0.000 1.065 210 M CA 1.630 56.931 55.300 0.002 0.000 1.114 210 M CB -0.301 32.301 32.600 0.003 0.000 1.361 210 M HN 0.229 nan 8.290 nan 0.000 0.408 211 L N 0.038 121.261 121.223 -0.000 0.000 2.027 211 L HA -0.219 4.121 4.340 0.000 0.000 0.206 211 L C 2.512 179.381 176.870 -0.002 0.000 1.074 211 L CA 0.727 55.566 54.840 -0.002 0.000 0.745 211 L CB -0.851 41.200 42.059 -0.013 0.000 0.898 211 L HN 0.375 nan 8.230 nan 0.000 0.433 212 L N 0.458 121.678 121.223 -0.006 0.000 2.012 212 L HA -0.236 4.104 4.340 0.000 0.000 0.210 212 L C 2.153 179.024 176.870 0.003 0.000 1.073 212 L CA 1.892 56.729 54.840 -0.004 0.000 0.748 212 L CB -0.749 41.305 42.059 -0.008 0.000 0.891 212 L HN 0.277 nan 8.230 nan 0.000 0.431 213 N N -0.978 117.724 118.700 0.004 0.000 2.512 213 N HA -0.076 4.664 4.740 0.000 0.000 0.183 213 N C 1.624 177.141 175.510 0.012 0.000 1.073 213 N CA 0.999 54.053 53.050 0.007 0.000 0.911 213 N CB -0.212 38.279 38.487 0.006 0.000 0.964 213 N HN 0.472 nan 8.380 nan 0.000 0.447 214 M N -0.719 118.890 119.600 0.015 0.000 2.659 214 M HA 0.086 4.566 4.480 0.000 0.000 0.243 214 M C 0.749 177.066 176.300 0.027 0.000 1.111 214 M CA 0.385 55.699 55.300 0.022 0.000 1.070 214 M CB 0.246 32.861 32.600 0.026 0.000 1.525 214 M HN 0.220 nan 8.290 nan 0.000 0.517 215 G N 0.204 109.018 108.800 0.022 0.000 2.131 215 G HA2 -0.194 3.767 3.960 0.000 0.000 0.223 215 G HA3 -0.194 3.767 3.960 0.000 0.000 0.223 215 G C -0.193 174.723 174.900 0.027 0.000 0.990 215 G CA -0.522 44.594 45.100 0.026 0.000 0.671 215 G HN 0.462 nan 8.290 nan 0.000 0.521 216 C N 0.841 120.152 119.300 0.018 0.000 2.388 216 C HA 0.573 5.033 4.460 0.000 0.000 0.362 216 C C 1.361 176.351 174.990 -0.001 0.000 1.266 216 C CA -0.367 58.658 59.018 0.012 0.000 2.028 216 C CB 1.130 28.867 27.740 -0.004 0.000 2.440 216 C HN 0.476 nan 8.230 nan 0.000 0.547 217 D N 0.495 120.897 120.400 0.002 0.000 2.323 217 D HA 0.073 4.713 4.640 0.000 0.000 0.218 217 D C 0.469 176.756 176.300 -0.021 0.000 0.973 217 D CA 1.225 55.222 54.000 -0.005 0.000 0.890 217 D CB 0.542 41.351 40.800 0.015 0.000 1.011 217 D HN 0.550 nan 8.370 nan 0.000 0.499 218 V N -1.554 118.342 119.914 -0.030 0.000 3.049 218 V HA 0.674 4.794 4.120 0.000 0.000 0.309 218 V C -0.748 175.220 176.094 -0.211 0.000 1.148 218 V CA -1.033 61.231 62.300 -0.060 0.000 0.990 218 V CB 2.614 34.453 31.823 0.027 0.000 1.039 218 V HN -0.171 nan 8.190 nan 0.000 0.430 219 V N 2.175 121.951 119.914 -0.229 0.000 2.656 219 V HA 1.044 5.165 4.120 0.000 0.000 0.307 219 V C 0.255 176.145 176.094 -0.340 0.000 1.051 219 V CA 0.806 62.890 62.300 -0.361 0.000 0.893 219 V CB 1.431 33.155 31.823 -0.165 0.000 0.999 219 V HN 1.732 nan 8.190 nan 0.000 0.426 220 G N 4.397 112.880 108.800 -0.529 0.000 2.788 220 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 220 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 220 G C -0.623 174.340 174.900 0.105 0.000 1.392 220 G CA -0.628 44.442 45.100 -0.049 0.000 0.810 220 G HN 0.683 nan 8.290 nan 0.000 0.508 221 M N 0.939 120.693 119.600 0.256 0.000 2.496 221 M HA 0.298 4.778 4.480 0.000 0.000 0.330 221 M C 0.515 177.063 176.300 0.414 0.000 1.133 221 M CA -0.239 55.237 55.300 0.294 0.000 0.964 221 M CB 0.779 33.519 32.600 0.233 0.000 1.401 221 M HN 0.548 nan 8.290 nan 0.000 0.520 222 S N -2.425 113.535 115.700 0.434 0.000 2.903 222 S HA 0.691 5.161 4.470 0.000 0.000 0.314 222 S C 0.562 175.247 174.600 0.142 0.000 1.177 222 S CA 0.216 58.624 58.200 0.347 0.000 0.859 222 S CB 1.933 65.416 63.200 0.472 0.000 1.265 222 S HN 0.222 nan 8.310 nan 0.000 0.584 223 T N 0.658 115.214 114.554 0.003 0.000 12.655 223 T HA -0.213 4.138 4.350 0.000 0.000 0.417 223 T C 1.246 175.819 174.700 -0.213 0.000 1.457 223 T CA 1.473 63.482 62.100 -0.152 0.000 2.398 223 T CB -1.815 66.849 68.868 -0.340 0.000 2.819 223 T HN 0.650 nan 8.240 nan 0.000 0.750 224 I N 2.297 122.701 120.570 -0.277 0.000 2.163 224 I HA -0.075 4.095 4.170 0.000 0.000 0.243 224 I C -0.452 175.336 176.117 -0.548 0.000 1.085 224 I CA 1.799 62.787 61.300 -0.519 0.000 1.347 224 I CB -2.700 34.799 38.000 -0.835 0.000 1.044 224 I HN 0.345 nan 8.210 nan 0.000 0.408 225 P HA -0.156 nan 4.420 nan 0.000 0.214 225 P C 1.591 178.782 177.300 -0.182 0.000 1.163 225 P CA 1.492 64.454 63.100 -0.229 0.000 0.883 225 P CB 0.014 31.677 31.700 -0.061 0.000 0.788 226 E N -0.655 119.451 120.200 -0.156 0.000 2.070 226 E HA -0.148 4.202 4.350 0.000 0.000 0.197 226 E C 2.037 178.560 176.600 -0.129 0.000 1.004 226 E CA 1.179 57.500 56.400 -0.131 0.000 0.805 226 E CB -1.316 28.318 29.700 -0.111 0.000 0.744 226 E HN -0.016 nan 8.360 nan 0.000 0.451 227 V N 0.284 120.107 119.914 -0.150 0.000 2.332 227 V HA -0.252 3.869 4.120 0.000 0.000 0.248 227 V C 2.216 178.236 176.094 -0.123 0.000 1.055 227 V CA 1.440 63.655 62.300 -0.143 0.000 1.038 227 V CB -0.422 31.322 31.823 -0.133 0.000 0.651 227 V HN 0.154 nan 8.190 nan 0.000 0.450 228 V N -0.267 119.565 119.914 -0.137 0.000 2.295 228 V HA -0.232 3.888 4.120 0.000 0.000 0.246 228 V C 2.306 178.385 176.094 -0.025 0.000 1.049 228 V CA 1.767 64.029 62.300 -0.064 0.000 1.024 228 V CB -0.461 31.309 31.823 -0.088 0.000 0.648 228 V HN 0.384 nan 8.190 nan 0.000 0.447 229 I N 0.469 120.999 120.570 -0.068 0.000 2.226 229 I HA -0.216 3.955 4.170 0.000 0.000 0.245 229 I C 2.691 178.804 176.117 -0.007 0.000 1.100 229 I CA 1.947 63.213 61.300 -0.057 0.000 1.374 229 I CB -1.664 36.261 38.000 -0.126 0.000 1.057 229 I HN 0.310 nan 8.210 nan 0.000 0.413 230 A N 0.934 123.729 122.820 -0.041 0.000 1.858 230 A HA -0.201 4.119 4.320 0.000 0.000 0.216 230 A C 2.379 179.957 177.584 -0.011 0.000 1.190 230 A CA 1.357 53.374 52.037 -0.032 0.000 0.617 230 A CB -0.461 18.504 19.000 -0.058 0.000 0.827 230 A HN 0.228 nan 8.150 nan 0.000 0.443 231 R N -0.695 119.791 120.500 -0.023 0.000 2.096 231 R HA -0.138 4.202 4.340 0.000 0.000 0.235 231 R C 2.138 178.461 176.300 0.038 0.000 1.127 231 R CA 1.538 57.628 56.100 -0.017 0.000 0.968 231 R CB -1.323 28.950 30.300 -0.045 0.000 0.861 231 R HN 0.865 nan 8.270 nan 0.000 0.440 232 H N 0.527 119.585 119.070 -0.019 0.000 2.352 232 H HA -0.129 4.427 4.556 0.000 0.000 0.299 232 H C 1.319 176.666 175.328 0.033 0.000 1.097 232 H CA 1.977 58.029 56.048 0.007 0.000 1.311 232 H CB 0.214 29.975 29.762 -0.002 0.000 1.377 232 H HN 0.349 nan 8.280 nan 0.000 0.504 233 C N -0.629 118.685 119.300 0.023 0.000 2.693 233 C HA 0.574 5.034 4.460 0.000 0.000 0.286 233 C C 1.585 176.579 174.990 0.007 0.000 1.277 233 C CA 0.236 59.267 59.018 0.021 0.000 1.705 233 C CB -0.611 27.233 27.740 0.175 0.000 1.879 233 C HN 0.747 nan 8.230 nan 0.000 0.607 234 G N 1.391 110.182 108.800 -0.016 0.000 2.137 234 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 234 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 234 G C -0.233 174.660 174.900 -0.012 0.000 1.002 234 G CA 0.218 45.306 45.100 -0.019 0.000 0.702 234 G HN 0.716 nan 8.290 nan 0.000 0.515 235 I N 0.917 121.482 120.570 -0.009 0.000 2.395 235 I HA 0.233 4.404 4.170 0.000 0.000 0.289 235 I C 1.014 177.113 176.117 -0.030 0.000 1.023 235 I CA -0.489 60.803 61.300 -0.013 0.000 1.350 235 I CB 0.956 38.950 38.000 -0.010 0.000 1.409 235 I HN 0.195 nan 8.210 nan 0.000 0.507 236 Q N 4.219 124.003 119.800 -0.027 0.000 2.394 236 Q HA 0.416 4.756 4.340 0.000 0.000 0.248 236 Q C -0.920 175.061 176.000 -0.031 0.000 0.992 236 Q CA -0.300 55.484 55.803 -0.033 0.000 0.888 236 Q CB 1.605 30.330 28.738 -0.021 0.000 1.257 236 Q HN 0.416 nan 8.270 nan 0.000 0.462 237 V N 2.483 122.372 119.914 -0.042 0.000 2.604 237 V HA 0.485 4.605 4.120 0.000 0.000 0.305 237 V C -1.190 174.959 176.094 0.091 0.000 1.043 237 V CA -0.738 61.544 62.300 -0.029 0.000 0.888 237 V CB 1.305 33.029 31.823 -0.164 0.000 0.995 237 V HN 0.650 nan 8.190 nan 0.000 0.429 238 F N 3.997 123.910 119.950 -0.062 0.000 2.518 238 F HA 0.853 5.380 4.527 0.000 0.000 0.323 238 F C -0.118 175.657 175.800 -0.042 0.000 1.129 238 F CA -0.349 57.609 58.000 -0.070 0.000 0.920 238 F CB 1.441 40.302 39.000 -0.232 0.000 1.160 238 F HN 0.616 nan 8.300 nan 0.000 0.440 239 A N 5.353 127.740 122.820 -0.721 0.000 2.422 239 A HA 0.829 5.149 4.320 0.000 0.000 0.302 239 A C -2.024 175.164 177.584 -0.660 0.000 1.041 239 A CA -0.671 51.068 52.037 -0.497 0.000 0.708 239 A CB 1.708 20.642 19.000 -0.110 0.000 1.257 239 A HN 0.655 nan 8.150 nan 0.000 0.414 240 V N 1.077 120.755 119.914 -0.394 0.000 2.760 240 V HA 0.555 4.675 4.120 0.000 0.000 0.309 240 V C 0.072 176.182 176.094 0.027 0.000 1.077 240 V CA -0.614 61.585 62.300 -0.167 0.000 0.910 240 V CB 2.230 34.005 31.823 -0.080 0.000 1.008 240 V HN 0.871 nan 8.190 nan 0.000 0.424 241 S N 4.130 119.908 115.700 0.130 0.000 2.480 241 S HA 0.552 5.023 4.470 0.000 0.000 0.286 241 S C -0.414 174.364 174.600 0.298 0.000 1.180 241 S CA -0.387 57.940 58.200 0.211 0.000 1.075 241 S CB 1.046 64.405 63.200 0.265 0.000 0.996 241 S HN 0.640 nan 8.310 nan 0.000 0.487 242 L N 5.049 126.444 121.223 0.286 0.000 2.281 242 L HA 0.405 4.746 4.340 0.000 0.000 0.285 242 L C -0.715 176.280 176.870 0.208 0.000 1.074 242 L CA -0.552 54.493 54.840 0.341 0.000 0.817 242 L CB 0.771 43.010 42.059 0.299 0.000 1.168 242 L HN 0.361 nan 8.230 nan 0.000 0.434 243 V N 5.106 125.115 119.914 0.158 0.000 2.364 243 V HA 0.000 4.121 4.120 0.000 0.000 0.252 243 V C 1.481 177.601 176.094 0.045 0.000 1.075 243 V CA 0.467 62.813 62.300 0.076 0.000 1.033 243 V CB 0.385 32.223 31.823 0.025 0.000 1.116 243 V HN 0.969 nan 8.190 nan 0.000 0.488 244 T N 0.438 115.022 114.554 0.050 0.000 3.100 244 T HA 0.108 4.458 4.350 0.000 0.000 0.253 244 T C 0.569 175.259 174.700 -0.015 0.000 1.118 244 T CA 0.080 62.195 62.100 0.025 0.000 1.058 244 T CB -0.139 68.756 68.868 0.044 0.000 0.953 244 T HN 0.713 nan 8.240 nan 0.000 0.515 245 N N 0.305 118.990 118.700 -0.024 0.000 2.745 245 N HA 0.226 4.967 4.740 0.000 0.000 0.256 245 N C -1.759 173.718 175.510 -0.056 0.000 1.268 245 N CA -0.866 52.148 53.050 -0.060 0.000 0.887 245 N CB 1.084 39.504 38.487 -0.111 0.000 1.575 245 N HN -0.065 nan 8.380 nan 0.000 0.496 246 I N 1.583 122.116 120.570 -0.063 0.000 2.312 246 I HA 0.145 4.315 4.170 0.000 0.000 0.291 246 I C 0.624 176.703 176.117 -0.064 0.000 1.031 246 I CA -0.312 60.953 61.300 -0.057 0.000 1.293 246 I CB 0.530 38.499 38.000 -0.052 0.000 1.403 246 I HN 0.444 nan 8.210 nan 0.000 0.484 247 S N 5.442 121.109 115.700 -0.056 0.000 2.546 247 S HA 0.143 4.613 4.470 0.000 0.000 0.290 247 S C 0.356 174.928 174.600 -0.047 0.000 1.290 247 S CA -0.557 57.612 58.200 -0.053 0.000 1.069 247 S CB 0.644 63.821 63.200 -0.038 0.000 0.846 247 S HN 0.363 nan 8.310 nan 0.000 0.495 248 V N 4.890 124.775 119.914 -0.049 0.000 2.488 248 V HA 0.095 4.216 4.120 0.000 0.000 0.277 248 V C 0.817 176.895 176.094 -0.027 0.000 1.046 248 V CA -0.243 62.034 62.300 -0.038 0.000 0.986 248 V CB 0.938 32.737 31.823 -0.040 0.000 0.989 248 V HN 0.727 nan 8.190 nan 0.000 0.475 249 L N 2.816 124.026 121.223 -0.023 0.000 2.408 249 L HA 0.346 4.686 4.340 0.000 0.000 0.215 249 L C 0.610 177.472 176.870 -0.013 0.000 1.081 249 L CA 1.087 55.917 54.840 -0.017 0.000 0.840 249 L CB -0.336 41.714 42.059 -0.016 0.000 1.002 249 L HN 0.700 nan 8.230 nan 0.000 0.468 250 D N -2.626 117.765 120.400 -0.014 0.000 2.575 250 D HA 0.173 4.814 4.640 0.000 0.000 0.236 250 D C 0.618 176.911 176.300 -0.012 0.000 1.075 250 D CA -0.208 53.785 54.000 -0.011 0.000 0.860 250 D CB 2.643 43.438 40.800 -0.010 0.000 1.475 250 D HN -0.252 nan 8.370 nan 0.000 0.474 251 V N 2.830 122.739 119.914 -0.009 0.000 3.078 251 V HA -0.092 4.028 4.120 0.000 0.000 0.265 251 V C 1.352 177.441 176.094 -0.010 0.000 1.122 251 V CA 1.509 63.804 62.300 -0.009 0.000 1.141 251 V CB -0.324 31.496 31.823 -0.006 0.000 0.735 251 V HN 0.460 nan 8.190 nan 0.000 0.498 252 E N 0.768 120.963 120.200 -0.010 0.000 2.106 252 E HA -0.078 4.273 4.350 0.000 0.000 0.192 252 E C 1.533 178.126 176.600 -0.012 0.000 0.984 252 E CA 1.017 57.411 56.400 -0.010 0.000 0.806 252 E CB -0.565 29.129 29.700 -0.009 0.000 0.750 252 E HN 0.639 nan 8.360 nan 0.000 0.458 253 S N 1.115 116.806 115.700 -0.015 0.000 2.560 253 S HA -0.037 4.433 4.470 0.000 0.000 0.284 253 S C 0.643 175.231 174.600 -0.019 0.000 1.327 253 S CA -0.404 57.785 58.200 -0.018 0.000 1.055 253 S CB 0.880 64.067 63.200 -0.022 0.000 0.868 253 S HN -0.130 nan 8.310 nan 0.000 0.506 254 D N 2.772 123.160 120.400 -0.020 0.000 2.117 254 D HA 0.026 4.667 4.640 0.000 0.000 0.197 254 D C 1.458 177.741 176.300 -0.027 0.000 0.987 254 D CA 1.703 55.691 54.000 -0.020 0.000 0.829 254 D CB -0.676 40.112 40.800 -0.020 0.000 0.961 254 D HN 0.747 nan 8.370 nan 0.000 0.460 255 L N -2.578 118.625 121.223 -0.033 0.000 6.519 255 L HA -0.395 3.946 4.340 0.000 0.000 0.053 255 L C -0.081 176.755 176.870 -0.057 0.000 1.992 255 L CA 1.452 56.265 54.840 -0.045 0.000 1.661 255 L CB -1.315 40.718 42.059 -0.043 0.000 2.744 255 L HN 0.201 nan 8.230 nan 0.000 1.041 256 K N -0.362 119.995 120.400 -0.072 0.000 3.186 256 K HA -0.001 4.320 4.320 0.000 0.000 0.992 256 K C -2.577 173.923 176.600 -0.168 0.000 1.173 256 K CA 0.454 56.686 56.287 -0.092 0.000 1.156 256 K CB -0.597 31.868 32.500 -0.059 0.000 3.174 256 K HN 0.854 nan 8.250 nan 0.000 0.166 257 P HA 0.148 nan 4.420 nan 0.000 0.275 257 P C -1.186 175.741 177.300 -0.622 0.000 1.228 257 P CA -0.125 62.641 63.100 -0.557 0.000 0.786 257 P CB 0.540 31.708 31.700 -0.886 0.000 0.927 258 N N -1.177 117.243 118.700 -0.466 0.000 2.371 258 N HA 0.107 4.847 4.740 0.000 0.000 0.280 258 N C 0.352 175.893 175.510 0.051 0.000 1.084 258 N CA -0.731 52.247 53.050 -0.120 0.000 0.892 258 N CB 0.407 38.867 38.487 -0.046 0.000 1.653 258 N HN 0.218 nan 8.380 nan 0.000 0.480 259 H N 0.492 119.652 119.070 0.150 0.000 2.489 259 H HA -0.053 4.503 4.556 0.000 0.000 0.295 259 H C 1.926 177.287 175.328 0.055 0.000 1.082 259 H CA 2.530 58.664 56.048 0.144 0.000 1.295 259 H CB 0.025 29.858 29.762 0.118 0.000 1.380 259 H HN 0.801 nan 8.280 nan 0.000 0.548 260 E N 1.349 121.557 120.200 0.013 0.000 2.017 260 E HA -0.229 4.122 4.350 0.000 0.000 0.193 260 E C 2.029 178.580 176.600 -0.081 0.000 0.997 260 E CA 1.503 57.870 56.400 -0.055 0.000 0.804 260 E CB -0.865 28.825 29.700 -0.016 0.000 0.757 260 E HN 0.933 nan 8.360 nan 0.000 0.448 261 E N 0.345 120.508 120.200 -0.062 0.000 2.204 261 E HA -0.105 4.245 4.350 0.000 0.000 0.195 261 E C 2.205 178.767 176.600 -0.063 0.000 0.990 261 E CA 1.377 57.740 56.400 -0.063 0.000 0.821 261 E CB -0.270 29.390 29.700 -0.068 0.000 0.750 261 E HN 0.345 nan 8.360 nan 0.000 0.477 262 V N 1.733 121.606 119.914 -0.069 0.000 2.261 262 V HA -0.258 3.863 4.120 0.000 0.000 0.246 262 V C 2.548 178.582 176.094 -0.100 0.000 1.047 262 V CA 1.689 63.958 62.300 -0.051 0.000 1.015 262 V CB -0.490 31.341 31.823 0.014 0.000 0.642 262 V HN 0.280 nan 8.190 nan 0.000 0.446 263 L N -0.187 120.914 121.223 -0.203 0.000 2.083 263 L HA -0.133 4.207 4.340 0.000 0.000 0.209 263 L C 2.665 179.486 176.870 -0.082 0.000 1.083 263 L CA 1.390 56.133 54.840 -0.162 0.000 0.752 263 L CB -0.772 41.161 42.059 -0.209 0.000 0.899 263 L HN 0.359 nan 8.230 nan 0.000 0.433 264 A N -0.105 122.671 122.820 -0.073 0.000 1.828 264 A HA -0.215 4.105 4.320 0.000 0.000 0.215 264 A C 2.364 179.929 177.584 -0.031 0.000 1.203 264 A CA 2.429 54.438 52.037 -0.047 0.000 0.614 264 A CB -1.165 17.808 19.000 -0.045 0.000 0.844 264 A HN 0.346 nan 8.150 nan 0.000 0.445 265 T N 0.067 114.604 114.554 -0.028 0.000 2.737 265 T HA -0.108 4.242 4.350 0.000 0.000 0.269 265 T C 1.913 176.619 174.700 0.010 0.000 1.040 265 T CA 1.631 63.724 62.100 -0.013 0.000 1.142 265 T CB -0.861 68.001 68.868 -0.010 0.000 0.861 265 T HN 0.651 nan 8.240 nan 0.000 0.456 266 G N 1.462 110.268 108.800 0.009 0.000 2.586 266 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 266 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 266 G C 1.864 176.773 174.900 0.015 0.000 1.216 266 G CA 1.207 46.321 45.100 0.023 0.000 0.786 266 G HN 0.609 nan 8.290 nan 0.000 0.583 267 A N 0.157 122.973 122.820 -0.007 0.000 1.883 267 A HA -0.162 4.158 4.320 0.000 0.000 0.217 267 A C 2.362 179.944 177.584 -0.002 0.000 1.186 267 A CA 2.226 54.258 52.037 -0.009 0.000 0.624 267 A CB -0.627 18.361 19.000 -0.018 0.000 0.822 267 A HN 0.479 nan 8.150 nan 0.000 0.444 268 Q N -1.280 118.517 119.800 -0.005 0.000 2.152 268 Q HA -0.146 4.195 4.340 0.000 0.000 0.206 268 Q C 1.736 177.738 176.000 0.003 0.000 0.985 268 Q CA 1.507 57.305 55.803 -0.009 0.000 0.863 268 Q CB -0.036 28.691 28.738 -0.019 0.000 0.904 268 Q HN 0.423 nan 8.270 nan 0.000 0.422 269 R N -1.299 119.223 120.500 0.036 0.000 2.397 269 R HA 0.270 4.610 4.340 0.000 0.000 0.241 269 R C 1.501 177.868 176.300 0.111 0.000 0.914 269 R CA 0.575 56.735 56.100 0.099 0.000 1.071 269 R CB 0.340 30.753 30.300 0.188 0.000 1.116 269 R HN 0.160 nan 8.270 nan 0.000 0.524 270 A N 2.230 125.077 122.820 0.045 0.000 1.908 270 A HA -0.198 4.122 4.320 0.000 0.000 0.218 270 A C 2.010 179.587 177.584 -0.011 0.000 1.181 270 A CA 1.622 53.663 52.037 0.006 0.000 0.627 270 A CB -0.137 18.857 19.000 -0.011 0.000 0.818 270 A HN 0.340 nan 8.150 nan 0.000 0.445 271 E N -0.249 119.948 120.200 -0.004 0.000 2.158 271 E HA -0.135 4.216 4.350 0.000 0.000 0.191 271 E C 1.910 178.500 176.600 -0.017 0.000 0.982 271 E CA 1.173 57.567 56.400 -0.010 0.000 0.823 271 E CB -0.595 29.100 29.700 -0.009 0.000 0.766 271 E HN 0.446 nan 8.360 nan 0.000 0.468 272 L N 1.159 122.367 121.223 -0.024 0.000 2.005 272 L HA -0.047 4.293 4.340 0.000 0.000 0.207 272 L C 2.827 179.664 176.870 -0.055 0.000 1.072 272 L CA 2.063 56.838 54.840 -0.108 0.000 0.744 272 L CB -0.747 41.242 42.059 -0.117 0.000 0.895 272 L HN 0.181 nan 8.230 nan 0.000 0.433 273 M N -0.453 119.156 119.600 0.015 0.000 2.089 273 M HA -0.326 4.154 4.480 0.000 0.000 0.257 273 M C 2.237 178.498 176.300 -0.065 0.000 1.071 273 M CA 2.578 57.819 55.300 -0.099 0.000 1.096 273 M CB -0.349 32.135 32.600 -0.193 0.000 1.330 273 M HN 0.583 nan 8.290 nan 0.000 0.403 274 Q N -1.195 118.560 119.800 -0.076 0.000 2.119 274 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 274 Q C 2.095 178.157 176.000 0.102 0.000 0.972 274 Q CA 2.033 57.812 55.803 -0.040 0.000 0.847 274 Q CB -0.754 27.959 28.738 -0.041 0.000 0.903 274 Q HN 0.579 nan 8.270 nan 0.000 0.433 275 S N -0.074 115.690 115.700 0.108 0.000 2.359 275 S HA -0.196 4.274 4.470 0.000 0.000 0.224 275 S C 1.500 176.293 174.600 0.322 0.000 1.035 275 S CA 1.172 59.469 58.200 0.161 0.000 1.018 275 S CB -0.627 62.632 63.200 0.098 0.000 0.876 275 S HN 0.711 nan 8.310 nan 0.000 0.448 276 W N 1.360 122.756 121.300 0.161 0.000 2.333 276 W HA -0.070 4.590 4.660 0.000 0.000 0.316 276 W C 1.734 178.435 176.519 0.304 0.000 1.215 276 W CA 1.130 58.676 57.345 0.335 0.000 1.278 276 W CB -1.281 28.406 29.460 0.380 0.000 1.154 276 W HN 0.371 nan 8.180 nan 0.000 0.486 277 F N 0.984 120.972 119.950 0.063 0.000 2.134 277 F HA -0.177 4.350 4.527 0.000 0.000 0.299 277 F C 2.411 178.185 175.800 -0.043 0.000 1.097 277 F CA 2.095 60.034 58.000 -0.100 0.000 1.264 277 F CB -1.211 37.749 39.000 -0.067 0.000 1.001 277 F HN -0.016 nan 8.300 nan 0.000 0.479 278 E N -0.047 120.283 120.200 0.216 0.000 2.058 278 E HA -0.231 4.119 4.350 0.000 0.000 0.194 278 E C 2.110 178.765 176.600 0.091 0.000 0.997 278 E CA 1.466 57.941 56.400 0.124 0.000 0.801 278 E CB -0.176 29.593 29.700 0.116 0.000 0.746 278 E HN 0.370 nan 8.360 nan 0.000 0.450 279 K N 0.297 120.784 120.400 0.145 0.000 2.155 279 K HA -0.055 4.265 4.320 0.000 0.000 0.203 279 K C 2.090 178.723 176.600 0.055 0.000 1.052 279 K CA 0.714 57.078 56.287 0.128 0.000 0.948 279 K CB 0.028 32.660 32.500 0.219 0.000 0.728 279 K HN 0.126 nan 8.250 nan 0.000 0.448 280 I N 0.945 121.507 120.570 -0.013 0.000 2.163 280 I HA -0.279 3.891 4.170 0.000 0.000 0.240 280 I C 2.157 178.171 176.117 -0.172 0.000 1.081 280 I CA 1.335 62.523 61.300 -0.187 0.000 1.353 280 I CB -0.258 37.434 38.000 -0.514 0.000 1.054 280 I HN 0.101 nan 8.210 nan 0.000 0.407 281 I N 0.774 121.259 120.570 -0.143 0.000 2.335 281 I HA -0.299 3.871 4.170 0.000 0.000 0.251 281 I C 2.554 178.638 176.117 -0.054 0.000 1.129 281 I CA 1.381 62.621 61.300 -0.101 0.000 1.402 281 I CB -0.352 37.615 38.000 -0.055 0.000 1.069 281 I HN 0.280 nan 8.210 nan 0.000 0.424 282 E N 1.684 121.869 120.200 -0.025 0.000 2.118 282 E HA -0.230 4.121 4.350 0.000 0.000 0.195 282 E C 1.802 178.390 176.600 -0.019 0.000 0.992 282 E CA 1.585 57.981 56.400 -0.007 0.000 0.804 282 E CB 0.053 29.763 29.700 0.017 0.000 0.741 282 E HN 0.330 nan 8.360 nan 0.000 0.458 283 K N -0.281 120.097 120.400 -0.036 0.000 2.358 283 K HA 0.199 4.519 4.320 0.000 0.000 0.197 283 K C -0.082 176.483 176.600 -0.059 0.000 1.025 283 K CA -0.286 55.977 56.287 -0.039 0.000 1.104 283 K CB 0.357 32.837 32.500 -0.033 0.000 0.855 283 K HN 0.162 nan 8.250 nan 0.000 0.531 284 L N 2.890 124.067 121.223 -0.078 0.000 2.483 284 L HA 0.043 4.383 4.340 0.000 0.000 0.276 284 L C -1.999 174.839 176.870 -0.052 0.000 1.213 284 L CA -1.588 53.202 54.840 -0.083 0.000 0.843 284 L CB -0.235 41.766 42.059 -0.096 0.000 1.107 284 L HN -0.116 nan 8.230 nan 0.000 0.487 285 P HA 0.138 nan 4.420 nan 0.000 0.269 285 P C -1.069 176.215 177.300 -0.026 0.000 1.209 285 P CA -0.221 62.861 63.100 -0.031 0.000 0.776 285 P CB 0.566 32.249 31.700 -0.029 0.000 0.876 286 K N 2.163 122.552 120.400 -0.018 0.000 2.471 286 K HA 0.245 4.565 4.320 0.000 0.000 0.252 286 K C -0.576 176.019 176.600 -0.008 0.000 0.938 286 K CA -0.680 55.600 56.287 -0.013 0.000 0.796 286 K CB 1.264 33.758 32.500 -0.010 0.000 1.161 286 K HN 0.362 nan 8.250 nan 0.000 0.425 287 D N 0.000 120.396 120.400 -0.006 0.000 6.856 287 D HA 0.000 4.640 4.640 0.000 0.000 0.175 287 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 287 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683