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 1okc_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQALSFLKDF LAGGVAAAIS KTAVAPIERV KLLLQVQHAS KQISAEKQYK DATA SEQUENCE GIIDCVVRIP KEQGFLSFWR GNLANVIRYF PTQALNFAFK DKYKQIFLGG DATA SEQUENCE VDRHKQFWRY FAGNLASGGA AGATSLCFVY PLDFARTRLA ADVGKGAAQR DATA SEQUENCE EFTGLGNCIT KIFKSDGLRG LYQGFNVSVQ GIIIYRAAYF GVYDTAKGML DATA SEQUENCE PDPKNVHIIV SWMIAQTVTA VAGLVSYPFD TVRRRMMMQS GRKGADIMYT DATA SEQUENCE GTVDCWRKIA KDEGPKAFFK GAWSNVLRGM GGAFVLVLYD EI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.326 176.300 0.044 0.000 2.045 2 D CA 0.000 54.025 54.000 0.042 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 Q N 0.337 120.169 119.800 0.053 0.000 2.308 3 Q HA 0.406 4.747 4.340 0.002 0.000 0.313 3 Q C 1.745 177.794 176.000 0.080 0.000 1.075 3 Q CA 0.655 56.491 55.803 0.055 0.000 0.995 3 Q CB 0.869 29.641 28.738 0.056 0.000 1.107 3 Q HN 0.721 nan 8.270 nan 0.000 0.380 4 A N 3.652 126.505 122.820 0.055 0.000 1.972 4 A HA -0.198 4.123 4.320 0.002 0.000 0.219 4 A C 1.800 179.462 177.584 0.130 0.000 1.169 4 A CA 1.304 53.382 52.037 0.067 0.000 0.635 4 A CB -0.298 18.712 19.000 0.017 0.000 0.810 4 A HN 0.634 nan 8.150 nan 0.000 0.446 5 L N 0.924 122.200 121.223 0.089 0.000 2.017 5 L HA -0.170 4.171 4.340 0.002 0.000 0.208 5 L C 2.797 179.725 176.870 0.097 0.000 1.073 5 L CA 2.875 57.764 54.840 0.082 0.000 0.745 5 L CB -0.762 41.330 42.059 0.054 0.000 0.894 5 L HN 0.518 nan 8.230 nan 0.000 0.432 6 S N -1.055 114.707 115.700 0.104 0.000 2.368 6 S HA -0.282 4.189 4.470 0.002 0.000 0.225 6 S C 2.103 176.780 174.600 0.127 0.000 1.030 6 S CA 1.355 59.616 58.200 0.101 0.000 0.999 6 S CB -1.507 61.752 63.200 0.099 0.000 0.844 6 S HN 0.478 nan 8.310 nan 0.000 0.459 7 F N 2.110 122.079 119.950 0.031 0.000 2.126 7 F HA 0.005 4.533 4.527 0.002 0.000 0.299 7 F C 2.148 177.985 175.800 0.061 0.000 1.096 7 F CA 1.118 59.135 58.000 0.027 0.000 1.255 7 F CB -0.333 38.644 39.000 -0.038 0.000 0.997 7 F HN 0.172 nan 8.300 nan 0.000 0.479 8 L N 0.820 122.096 121.223 0.088 0.000 2.056 8 L HA -0.187 4.154 4.340 0.002 0.000 0.207 8 L C 2.228 179.134 176.870 0.060 0.000 1.078 8 L CA 1.858 56.732 54.840 0.057 0.000 0.749 8 L CB -1.065 41.061 42.059 0.111 0.000 0.901 8 L HN 0.231 nan 8.230 nan 0.000 0.433 9 K N -0.454 119.973 120.400 0.044 0.000 2.057 9 K HA -0.177 4.144 4.320 0.002 0.000 0.207 9 K C 1.677 178.284 176.600 0.011 0.000 1.049 9 K CA 1.573 57.882 56.287 0.036 0.000 0.931 9 K CB -0.096 32.424 32.500 0.034 0.000 0.714 9 K HN 0.371 nan 8.250 nan 0.000 0.440 10 D N 0.515 120.901 120.400 -0.022 0.000 2.097 10 D HA -0.165 4.476 4.640 0.002 0.000 0.195 10 D C 1.781 178.053 176.300 -0.046 0.000 0.989 10 D CA 0.940 54.916 54.000 -0.039 0.000 0.827 10 D CB -0.319 40.449 40.800 -0.053 0.000 0.966 10 D HN 0.053 nan 8.370 nan 0.000 0.456 11 F N 1.908 121.687 119.950 -0.286 0.000 2.091 11 F HA -0.195 4.333 4.527 0.002 0.000 0.299 11 F C 2.247 178.066 175.800 0.032 0.000 1.103 11 F CA 1.319 59.206 58.000 -0.189 0.000 1.228 11 F CB -0.401 38.379 39.000 -0.366 0.000 0.984 11 F HN -0.124 nan 8.300 nan 0.000 0.477 12 L N -0.395 120.853 121.223 0.041 0.000 2.056 12 L HA -0.151 4.191 4.340 0.002 0.000 0.207 12 L C 2.789 179.587 176.870 -0.121 0.000 1.078 12 L CA 1.074 55.924 54.840 0.017 0.000 0.749 12 L CB -1.439 40.680 42.059 0.100 0.000 0.901 12 L HN 0.233 nan 8.230 nan 0.000 0.433 13 A N 0.707 123.473 122.820 -0.090 0.000 1.902 13 A HA -0.127 4.194 4.320 0.002 0.000 0.217 13 A C 2.420 179.884 177.584 -0.200 0.000 1.181 13 A CA 1.788 53.775 52.037 -0.083 0.000 0.623 13 A CB -1.208 17.780 19.000 -0.020 0.000 0.818 13 A HN 0.440 nan 8.150 nan 0.000 0.443 14 G N -0.680 107.952 108.800 -0.280 0.000 2.418 14 G HA2 0.044 4.005 3.960 0.002 0.000 0.217 14 G HA3 0.044 4.005 3.960 0.002 0.000 0.217 14 G C 1.496 175.728 174.900 -1.113 0.000 1.158 14 G CA 1.191 46.047 45.100 -0.407 0.000 0.771 14 G HN 0.709 nan 8.290 nan 0.000 0.545 15 G N 0.221 108.053 108.800 -1.613 0.000 2.422 15 G HA2 -0.070 3.891 3.960 0.002 0.000 0.218 15 G HA3 -0.070 3.891 3.960 0.002 0.000 0.218 15 G C 1.713 176.109 174.900 -0.840 0.000 1.140 15 G CA 1.107 45.008 45.100 -1.997 0.000 0.775 15 G HN 0.326 nan 8.290 nan 0.000 0.545 16 V N 1.345 120.971 119.914 -0.481 0.000 2.323 16 V HA -0.057 4.064 4.120 0.002 0.000 0.244 16 V C 3.281 179.105 176.094 -0.449 0.000 1.041 16 V CA 1.852 63.969 62.300 -0.305 0.000 1.025 16 V CB -0.733 31.000 31.823 -0.150 0.000 0.656 16 V HN 0.449 nan 8.190 nan 0.000 0.451 17 A N 0.277 122.810 122.820 -0.478 0.000 1.877 17 A HA -0.148 4.173 4.320 0.002 0.000 0.216 17 A C 2.436 179.759 177.584 -0.435 0.000 1.186 17 A CA 2.235 53.928 52.037 -0.573 0.000 0.620 17 A CB -0.921 17.947 19.000 -0.221 0.000 0.822 17 A HN 0.566 nan 8.150 nan 0.000 0.443 18 A N -0.281 122.300 122.820 -0.398 0.000 1.933 18 A HA 0.144 4.465 4.320 0.002 0.000 0.218 18 A C 2.472 179.915 177.584 -0.236 0.000 1.175 18 A CA 2.138 54.010 52.037 -0.275 0.000 0.628 18 A CB -0.945 17.893 19.000 -0.270 0.000 0.814 18 A HN 1.093 nan 8.150 nan 0.000 0.444 19 A N -0.370 122.278 122.820 -0.287 0.000 1.930 19 A HA -0.007 4.314 4.320 0.002 0.000 0.217 19 A C 2.110 179.600 177.584 -0.157 0.000 1.175 19 A CA 1.404 53.334 52.037 -0.177 0.000 0.627 19 A CB -0.479 18.432 19.000 -0.148 0.000 0.815 19 A HN 0.498 nan 8.150 nan 0.000 0.443 20 I N 0.409 120.827 120.570 -0.253 0.000 2.233 20 I HA -0.216 3.955 4.170 0.002 0.000 0.243 20 I C 2.900 178.934 176.117 -0.140 0.000 1.093 20 I CA 1.496 62.658 61.300 -0.230 0.000 1.380 20 I CB -0.229 37.510 38.000 -0.434 0.000 1.067 20 I HN 0.476 nan 8.210 nan 0.000 0.413 21 S N 0.877 116.484 115.700 -0.155 0.000 2.368 21 S HA -0.177 4.294 4.470 0.002 0.000 0.225 21 S C 1.933 176.521 174.600 -0.020 0.000 1.030 21 S CA 0.889 59.051 58.200 -0.062 0.000 0.999 21 S CB -0.448 62.724 63.200 -0.047 0.000 0.844 21 S HN 0.367 nan 8.310 nan 0.000 0.459 22 K N 0.784 121.164 120.400 -0.034 0.000 2.097 22 K HA 0.001 4.322 4.320 0.002 0.000 0.205 22 K C 2.326 178.948 176.600 0.036 0.000 1.050 22 K CA 1.557 57.840 56.287 -0.008 0.000 0.938 22 K CB -0.535 31.953 32.500 -0.020 0.000 0.718 22 K HN 0.373 nan 8.250 nan 0.000 0.442 23 T N 1.109 115.698 114.554 0.059 0.000 2.821 23 T HA -0.100 4.251 4.350 0.002 0.000 0.267 23 T C 1.966 176.830 174.700 0.275 0.000 1.046 23 T CA 1.221 63.431 62.100 0.183 0.000 1.139 23 T CB -0.168 68.761 68.868 0.103 0.000 0.871 23 T HN 0.308 nan 8.240 nan 0.000 0.454 24 A N 1.390 124.296 122.820 0.143 0.000 1.908 24 A HA -0.054 4.267 4.320 0.002 0.000 0.218 24 A C 2.349 179.983 177.584 0.084 0.000 1.181 24 A CA 1.823 53.945 52.037 0.143 0.000 0.627 24 A CB -0.738 18.307 19.000 0.075 0.000 0.818 24 A HN 0.532 nan 8.150 nan 0.000 0.445 25 V N -3.700 116.228 119.914 0.023 0.000 3.514 25 V HA 0.550 4.671 4.120 0.002 0.000 0.301 25 V C 1.898 177.914 176.094 -0.130 0.000 1.346 25 V CA 0.537 62.805 62.300 -0.054 0.000 1.156 25 V CB -0.888 30.917 31.823 -0.029 0.000 1.029 25 V HN 0.475 nan 8.190 nan 0.000 0.428 26 A N 1.358 124.094 122.820 -0.139 0.000 1.940 26 A HA 0.002 4.323 4.320 0.002 0.000 0.219 26 A C 0.547 177.886 177.584 -0.409 0.000 1.176 26 A CA 2.144 54.043 52.037 -0.231 0.000 0.631 26 A CB -1.631 17.265 19.000 -0.172 0.000 0.814 26 A HN 0.622 nan 8.150 nan 0.000 0.446 27 P HA -0.143 nan 4.420 nan 0.000 0.214 27 P C 1.544 178.608 177.300 -0.393 0.000 1.163 27 P CA 0.969 63.650 63.100 -0.699 0.000 0.883 27 P CB -0.057 30.963 31.700 -1.132 0.000 0.788 28 I N -0.204 120.167 120.570 -0.331 0.000 2.493 28 I HA -0.163 4.008 4.170 0.002 0.000 0.254 28 I C 2.037 178.061 176.117 -0.156 0.000 1.160 28 I CA 1.479 62.647 61.300 -0.220 0.000 1.445 28 I CB -0.793 37.090 38.000 -0.196 0.000 1.086 28 I HN -0.071 nan 8.210 nan 0.000 0.433 29 E N 0.255 120.364 120.200 -0.152 0.000 2.152 29 E HA -0.259 4.092 4.350 0.002 0.000 0.192 29 E C 2.421 178.965 176.600 -0.093 0.000 0.983 29 E CA 0.637 56.976 56.400 -0.103 0.000 0.818 29 E CB -0.157 29.487 29.700 -0.093 0.000 0.758 29 E HN 0.455 nan 8.360 nan 0.000 0.467 30 R N 0.152 120.579 120.500 -0.122 0.000 2.092 30 R HA -0.095 4.246 4.340 0.002 0.000 0.231 30 R C 2.243 178.491 176.300 -0.087 0.000 1.119 30 R CA 1.173 57.214 56.100 -0.099 0.000 0.970 30 R CB -0.003 30.233 30.300 -0.106 0.000 0.864 30 R HN 0.098 nan 8.270 nan 0.000 0.440 31 V N 2.063 121.922 119.914 -0.091 0.000 2.295 31 V HA -0.272 3.849 4.120 0.002 0.000 0.246 31 V C 2.595 178.666 176.094 -0.039 0.000 1.049 31 V CA 1.932 64.179 62.300 -0.089 0.000 1.024 31 V CB -0.623 31.152 31.823 -0.080 0.000 0.648 31 V HN 0.364 nan 8.190 nan 0.000 0.447 32 K N 0.474 120.859 120.400 -0.025 0.000 2.020 32 K HA -0.198 4.123 4.320 0.002 0.000 0.212 32 K C 2.111 178.744 176.600 0.054 0.000 1.050 32 K CA 1.961 58.269 56.287 0.034 0.000 0.929 32 K CB -0.554 31.967 32.500 0.035 0.000 0.714 32 K HN 0.443 nan 8.250 nan 0.000 0.443 33 L N 0.974 122.203 121.223 0.011 0.000 2.046 33 L HA -0.205 4.136 4.340 0.002 0.000 0.208 33 L C 2.648 179.532 176.870 0.023 0.000 1.077 33 L CA 0.682 55.524 54.840 0.004 0.000 0.747 33 L CB -0.421 41.618 42.059 -0.034 0.000 0.896 33 L HN 0.174 nan 8.230 nan 0.000 0.432 34 L N -0.349 120.882 121.223 0.014 0.000 2.017 34 L HA -0.230 4.111 4.340 0.002 0.000 0.208 34 L C 2.547 179.489 176.870 0.121 0.000 1.073 34 L CA 1.921 56.797 54.840 0.060 0.000 0.745 34 L CB -0.977 41.074 42.059 -0.013 0.000 0.894 34 L HN 0.326 nan 8.230 nan 0.000 0.432 35 L N -0.783 120.503 121.223 0.105 0.000 2.083 35 L HA -0.250 4.091 4.340 0.002 0.000 0.209 35 L C 2.686 179.633 176.870 0.128 0.000 1.083 35 L CA 1.158 56.079 54.840 0.136 0.000 0.752 35 L CB -0.444 41.688 42.059 0.122 0.000 0.899 35 L HN 0.396 nan 8.230 nan 0.000 0.433 36 Q N -0.046 119.825 119.800 0.119 0.000 2.119 36 Q HA -0.157 4.184 4.340 0.002 0.000 0.201 36 Q C 1.831 177.871 176.000 0.067 0.000 0.972 36 Q CA 1.960 57.827 55.803 0.106 0.000 0.847 36 Q CB 0.284 29.082 28.738 0.100 0.000 0.903 36 Q HN 0.517 nan 8.270 nan 0.000 0.433 37 V N -2.231 117.726 119.914 0.071 0.000 3.477 37 V HA 0.054 4.175 4.120 0.002 0.000 0.297 37 V C 1.743 177.897 176.094 0.099 0.000 1.433 37 V CA 0.515 62.860 62.300 0.075 0.000 1.052 37 V CB 0.068 31.916 31.823 0.042 0.000 0.895 37 V HN 0.382 nan 8.190 nan 0.000 0.438 38 Q N 0.767 120.636 119.800 0.115 0.000 2.297 38 Q HA -0.330 4.011 4.340 0.002 0.000 0.208 38 Q C 1.976 178.027 176.000 0.086 0.000 0.981 38 Q CA 2.453 58.319 55.803 0.105 0.000 0.876 38 Q CB -1.036 27.785 28.738 0.138 0.000 0.921 38 Q HN 0.823 nan 8.270 nan 0.000 0.446 39 H N 0.727 119.816 119.070 0.032 0.000 2.456 39 H HA 0.075 4.632 4.556 0.001 0.000 0.296 39 H C 1.264 176.603 175.328 0.018 0.000 1.079 39 H CA 1.610 57.669 56.048 0.018 0.000 1.322 39 H CB 0.030 29.803 29.762 0.019 0.000 1.388 39 H HN 0.405 nan 8.280 nan 0.000 0.538 40 A N -0.211 122.604 122.820 -0.008 0.000 2.507 40 A HA 0.279 4.600 4.320 0.002 0.000 0.270 40 A C 0.625 178.189 177.584 -0.034 0.000 1.318 40 A CA 0.188 52.196 52.037 -0.047 0.000 0.924 40 A CB -0.250 18.817 19.000 0.112 0.000 1.061 40 A HN 0.326 nan 8.150 nan 0.000 0.516 41 S N -0.507 115.169 115.700 -0.040 0.000 2.554 41 S HA 0.342 4.813 4.470 0.002 0.000 0.278 41 S C 0.883 175.453 174.600 -0.051 0.000 1.242 41 S CA -0.465 57.723 58.200 -0.021 0.000 1.051 41 S CB 0.992 64.193 63.200 0.002 0.000 0.986 41 S HN 0.436 nan 8.310 nan 0.000 0.502 42 K N 2.273 122.649 120.400 -0.040 0.000 2.305 42 K HA 0.065 4.386 4.320 0.002 0.000 0.199 42 K C 1.742 178.310 176.600 -0.053 0.000 1.047 42 K CA 0.736 56.992 56.287 -0.052 0.000 0.976 42 K CB 0.081 32.553 32.500 -0.047 0.000 0.765 42 K HN 0.676 nan 8.250 nan 0.000 0.474 43 Q N -0.011 119.762 119.800 -0.045 0.000 2.376 43 Q HA 0.144 4.485 4.340 0.002 0.000 0.206 43 Q C 0.131 176.099 176.000 -0.053 0.000 0.921 43 Q CA 0.337 56.112 55.803 -0.046 0.000 0.911 43 Q CB 0.578 29.294 28.738 -0.036 0.000 1.032 43 Q HN 0.200 nan 8.270 nan 0.000 0.510 44 I N 2.438 122.974 120.570 -0.056 0.000 2.297 44 I HA 0.101 4.272 4.170 0.002 0.000 0.291 44 I C 0.217 176.284 176.117 -0.084 0.000 1.033 44 I CA -0.610 60.640 61.300 -0.082 0.000 1.253 44 I CB 1.030 38.980 38.000 -0.082 0.000 1.396 44 I HN 0.030 nan 8.210 nan 0.000 0.476 45 S N 4.603 120.252 115.700 -0.085 0.000 2.592 45 S HA 0.356 4.827 4.470 0.002 0.000 0.271 45 S C 1.316 175.873 174.600 -0.071 0.000 1.326 45 S CA -0.245 57.912 58.200 -0.072 0.000 1.024 45 S CB 1.798 64.960 63.200 -0.062 0.000 0.921 45 S HN 0.714 nan 8.310 nan 0.000 0.527 46 A N 1.303 124.093 122.820 -0.051 0.000 1.978 46 A HA -0.111 4.210 4.320 0.002 0.000 0.220 46 A C 1.903 179.464 177.584 -0.039 0.000 1.170 46 A CA 1.835 53.854 52.037 -0.030 0.000 0.636 46 A CB -0.995 18.000 19.000 -0.008 0.000 0.810 46 A HN 0.889 nan 8.150 nan 0.000 0.448 47 E N 0.080 120.252 120.200 -0.046 0.000 2.208 47 E HA -0.060 4.291 4.350 0.002 0.000 0.193 47 E C 1.510 178.066 176.600 -0.074 0.000 0.988 47 E CA 1.158 57.530 56.400 -0.047 0.000 0.828 47 E CB -0.089 29.588 29.700 -0.039 0.000 0.763 47 E HN 0.649 nan 8.360 nan 0.000 0.478 48 K N 0.533 120.869 120.400 -0.106 0.000 2.387 48 K HA 0.128 4.449 4.320 0.002 0.000 0.198 48 K C 0.139 176.563 176.600 -0.293 0.000 1.022 48 K CA -0.115 56.071 56.287 -0.169 0.000 1.128 48 K CB 0.338 32.742 32.500 -0.159 0.000 0.853 48 K HN 0.164 nan 8.250 nan 0.000 0.523 49 Q N 0.598 120.270 119.800 -0.214 0.000 2.395 49 Q HA 0.015 4.356 4.340 0.002 0.000 0.271 49 Q C -0.795 175.050 176.000 -0.258 0.000 1.026 49 Q CA 0.046 55.706 55.803 -0.238 0.000 0.900 49 Q CB 0.383 29.081 28.738 -0.067 0.000 1.266 49 Q HN 0.092 nan 8.270 nan 0.000 0.430 50 Y N 1.570 121.885 120.300 0.025 0.000 2.442 50 Y HA -0.034 4.516 4.550 -0.000 0.000 0.330 50 Y C 1.147 177.068 175.900 0.035 0.000 1.129 50 Y CA 0.210 58.327 58.100 0.028 0.000 1.365 50 Y CB 0.396 38.874 38.460 0.030 0.000 1.233 50 Y HN 0.488 nan 8.280 nan 0.000 0.529 51 K N 2.131 122.628 120.400 0.163 0.000 2.432 51 K HA 0.209 4.530 4.320 0.002 0.000 0.196 51 K C 0.846 177.515 176.600 0.115 0.000 1.038 51 K CA 0.712 57.064 56.287 0.108 0.000 0.986 51 K CB 0.191 32.736 32.500 0.076 0.000 0.782 51 K HN 0.946 nan 8.250 nan 0.000 0.485 52 G N -0.023 108.864 108.800 0.145 0.000 2.325 52 G HA2 0.087 4.048 3.960 0.002 0.000 0.295 52 G HA3 0.087 4.048 3.960 0.002 0.000 0.295 52 G C 0.201 175.165 174.900 0.105 0.000 1.274 52 G CA -0.896 44.275 45.100 0.119 0.000 0.857 52 G HN -0.076 nan 8.290 nan 0.000 0.499 53 I N 0.407 121.034 120.570 0.095 0.000 2.113 53 I HA -0.093 4.078 4.170 0.002 0.000 0.238 53 I C 2.726 178.876 176.117 0.055 0.000 1.070 53 I CA 1.315 62.653 61.300 0.064 0.000 1.332 53 I CB -0.342 37.707 38.000 0.082 0.000 1.044 53 I HN 0.391 nan 8.210 nan 0.000 0.402 54 I N 0.807 121.420 120.570 0.071 0.000 2.179 54 I HA -0.332 3.840 4.170 0.002 0.000 0.242 54 I C 2.301 178.466 176.117 0.080 0.000 1.088 54 I CA 1.904 63.246 61.300 0.070 0.000 1.357 54 I CB -0.487 37.554 38.000 0.068 0.000 1.051 54 I HN 0.293 nan 8.210 nan 0.000 0.409 55 D N 0.043 120.500 120.400 0.095 0.000 2.149 55 D HA -0.232 4.409 4.640 0.002 0.000 0.198 55 D C 2.260 178.648 176.300 0.147 0.000 0.990 55 D CA 1.215 55.290 54.000 0.124 0.000 0.839 55 D CB -0.075 40.812 40.800 0.144 0.000 0.948 55 D HN 0.384 nan 8.370 nan 0.000 0.460 56 C N -0.618 118.732 119.300 0.084 0.000 2.489 56 C HA -0.053 4.408 4.460 0.002 0.000 0.279 56 C C 2.933 177.880 174.990 -0.071 0.000 1.266 56 C CA 1.292 60.240 59.018 -0.115 0.000 1.707 56 C CB -1.219 26.380 27.740 -0.234 0.000 2.059 56 C HN 0.408 nan 8.230 nan 0.000 0.481 57 V N -0.092 119.851 119.914 0.048 0.000 2.490 57 V HA -0.068 4.053 4.120 0.002 0.000 0.250 57 V C 2.123 178.350 176.094 0.221 0.000 1.061 57 V CA 2.419 64.838 62.300 0.199 0.000 1.064 57 V CB -1.208 30.690 31.823 0.125 0.000 0.670 57 V HN 0.398 nan 8.190 nan 0.000 0.461 58 V N 0.239 120.233 119.914 0.133 0.000 2.591 58 V HA -0.033 4.088 4.120 0.002 0.000 0.249 58 V C 2.874 179.025 176.094 0.095 0.000 1.053 58 V CA 2.092 64.466 62.300 0.124 0.000 1.068 58 V CB -0.730 31.152 31.823 0.099 0.000 0.689 58 V HN 0.471 nan 8.190 nan 0.000 0.462 59 R N 0.089 120.641 120.500 0.086 0.000 2.080 59 R HA -0.000 4.341 4.340 0.002 0.000 0.222 59 R C 2.323 178.635 176.300 0.021 0.000 1.107 59 R CA 1.445 57.602 56.100 0.094 0.000 0.980 59 R CB -0.420 30.015 30.300 0.225 0.000 0.879 59 R HN 0.643 nan 8.270 nan 0.000 0.439 60 I N -0.120 120.382 120.570 -0.112 0.000 2.286 60 I HA -0.064 4.107 4.170 0.002 0.000 0.248 60 I C -1.303 174.639 176.117 -0.291 0.000 1.115 60 I CA 1.320 62.464 61.300 -0.261 0.000 1.392 60 I CB -1.210 36.470 38.000 -0.533 0.000 1.065 60 I HN -0.065 nan 8.210 nan 0.000 0.418 61 P HA -0.191 nan 4.420 nan 0.000 0.214 61 P C 1.374 178.675 177.300 0.002 0.000 1.162 61 P CA 2.221 65.266 63.100 -0.092 0.000 0.879 61 P CB -0.277 31.503 31.700 0.133 0.000 0.786 62 K N -0.337 120.076 120.400 0.022 0.000 2.296 62 K HA -0.040 4.281 4.320 0.002 0.000 0.200 62 K C 1.857 178.468 176.600 0.018 0.000 1.048 62 K CA 1.196 57.503 56.287 0.032 0.000 0.966 62 K CB -0.379 32.146 32.500 0.042 0.000 0.754 62 K HN 0.093 nan 8.250 nan 0.000 0.466 63 E N 0.887 121.091 120.200 0.006 0.000 2.060 63 E HA -0.072 4.279 4.350 0.002 0.000 0.189 63 E C 1.351 177.949 176.600 -0.003 0.000 0.974 63 E CA 1.061 57.468 56.400 0.012 0.000 0.808 63 E CB 0.333 30.056 29.700 0.039 0.000 0.768 63 E HN 0.432 nan 8.360 nan 0.000 0.453 64 Q N -1.126 118.654 119.800 -0.034 0.000 2.140 64 Q HA 0.277 4.618 4.340 0.002 0.000 0.227 64 Q C -0.269 175.712 176.000 -0.032 0.000 0.798 64 Q CA 0.131 55.912 55.803 -0.036 0.000 0.987 64 Q CB 2.334 31.038 28.738 -0.057 0.000 1.161 64 Q HN 0.183 nan 8.270 nan 0.000 0.480 65 G N 0.937 109.722 108.800 -0.025 0.000 2.907 65 G HA2 -0.256 3.705 3.960 0.002 0.000 0.686 65 G HA3 -0.256 3.705 3.960 0.002 0.000 0.686 65 G C -0.335 174.584 174.900 0.032 0.000 1.115 65 G CA -0.543 44.580 45.100 0.039 0.000 0.760 65 G HN 0.158 nan 8.290 nan 0.000 0.620 66 F N 2.194 122.153 119.950 0.016 0.000 2.120 66 F HA -0.070 4.458 4.527 0.001 0.000 0.300 66 F C 2.461 178.433 175.800 0.288 0.000 1.095 66 F CA 2.437 60.511 58.000 0.125 0.000 1.249 66 F CB -0.069 39.069 39.000 0.230 0.000 0.995 66 F HN 0.459 nan 8.300 nan 0.000 0.480 67 L N 0.572 121.978 121.223 0.305 0.000 2.187 67 L HA -0.203 4.138 4.340 0.002 0.000 0.213 67 L C 2.772 179.794 176.870 0.252 0.000 1.100 67 L CA 1.974 57.003 54.840 0.315 0.000 0.765 67 L CB -1.256 40.932 42.059 0.214 0.000 0.904 67 L HN 0.405 nan 8.230 nan 0.000 0.437 68 S N -1.893 113.828 115.700 0.035 0.000 2.493 68 S HA -0.197 4.274 4.470 0.002 0.000 0.243 68 S C 1.907 176.427 174.600 -0.132 0.000 0.991 68 S CA 0.593 58.762 58.200 -0.051 0.000 0.957 68 S CB -0.931 62.191 63.200 -0.131 0.000 0.756 68 S HN 0.324 nan 8.310 nan 0.000 0.521 69 F N 0.940 120.742 119.950 -0.247 0.000 2.269 69 F HA 0.108 4.635 4.527 0.000 0.000 0.301 69 F C 1.706 177.102 175.800 -0.673 0.000 1.082 69 F CA 0.291 57.917 58.000 -0.622 0.000 1.360 69 F CB -0.412 37.857 39.000 -1.219 0.000 1.041 69 F HN 0.392 nan 8.300 nan 0.000 0.512 70 W N 0.551 121.858 121.300 0.013 0.000 3.223 70 W HA 0.218 4.880 4.660 0.004 0.000 0.389 70 W C 0.712 177.221 176.519 -0.017 0.000 1.118 70 W CA -0.640 56.699 57.345 -0.010 0.000 1.902 70 W CB -0.596 28.853 29.460 -0.019 0.000 1.094 70 W HN -0.253 nan 8.180 nan 0.000 0.666 71 R N 0.732 121.290 120.500 0.096 0.000 2.458 71 R HA 0.209 4.550 4.340 0.002 0.000 0.303 71 R C 1.370 177.688 176.300 0.030 0.000 1.013 71 R CA 1.549 57.685 56.100 0.059 0.000 1.026 71 R CB 0.032 30.341 30.300 0.016 0.000 0.948 71 R HN 0.282 nan 8.270 nan 0.000 0.417 72 G N 3.360 112.181 108.800 0.035 0.000 2.176 72 G HA2 -0.334 3.627 3.960 0.002 0.000 0.253 72 G HA3 -0.334 3.627 3.960 0.002 0.000 0.253 72 G C 0.724 175.632 174.900 0.014 0.000 0.979 72 G CA 0.360 45.460 45.100 0.000 0.000 0.641 72 G HN 0.778 nan 8.290 nan 0.000 0.530 73 N N 0.144 118.883 118.700 0.065 0.000 2.459 73 N HA 0.059 4.800 4.740 0.002 0.000 0.181 73 N C 2.247 177.798 175.510 0.067 0.000 1.046 73 N CA 0.903 54.005 53.050 0.085 0.000 0.904 73 N CB -0.091 38.516 38.487 0.200 0.000 0.964 73 N HN 0.588 nan 8.380 nan 0.000 0.444 74 L N 1.031 122.288 121.223 0.057 0.000 2.042 74 L HA -0.187 4.154 4.340 0.002 0.000 0.210 74 L C 2.404 179.301 176.870 0.045 0.000 1.076 74 L CA 1.524 56.393 54.840 0.047 0.000 0.749 74 L CB -0.554 41.528 42.059 0.039 0.000 0.893 74 L HN 0.171 nan 8.230 nan 0.000 0.432 75 A N -0.048 122.788 122.820 0.027 0.000 1.940 75 A HA -0.263 4.058 4.320 0.002 0.000 0.219 75 A C 1.904 179.504 177.584 0.027 0.000 1.176 75 A CA 1.997 54.047 52.037 0.022 0.000 0.631 75 A CB -0.649 18.344 19.000 -0.012 0.000 0.814 75 A HN 0.539 nan 8.150 nan 0.000 0.446 76 N N 0.151 118.862 118.700 0.018 0.000 2.069 76 N HA -0.158 4.583 4.740 0.002 0.000 0.191 76 N C 1.870 177.394 175.510 0.024 0.000 1.031 76 N CA 2.112 55.169 53.050 0.012 0.000 0.852 76 N CB -0.640 37.854 38.487 0.011 0.000 1.018 76 N HN 0.566 nan 8.380 nan 0.000 0.423 77 V N -1.428 118.512 119.914 0.043 0.000 2.871 77 V HA 0.053 4.174 4.120 0.002 0.000 0.256 77 V C 1.899 178.084 176.094 0.151 0.000 1.082 77 V CA 1.006 63.339 62.300 0.054 0.000 1.105 77 V CB -0.451 31.405 31.823 0.055 0.000 0.713 77 V HN 0.122 nan 8.190 nan 0.000 0.473 78 I N -0.379 120.292 120.570 0.168 0.000 2.494 78 I HA 0.017 4.188 4.170 0.002 0.000 0.250 78 I C 2.856 179.139 176.117 0.277 0.000 1.112 78 I CA 0.958 62.426 61.300 0.281 0.000 1.438 78 I CB -0.365 37.740 38.000 0.175 0.000 1.111 78 I HN 0.162 nan 8.210 nan 0.000 0.431 79 R N 0.432 121.017 120.500 0.140 0.000 2.140 79 R HA -0.313 4.028 4.340 0.002 0.000 0.250 79 R C 2.473 178.811 176.300 0.062 0.000 1.150 79 R CA 2.443 58.600 56.100 0.095 0.000 0.966 79 R CB -0.666 29.656 30.300 0.037 0.000 0.869 79 R HN 0.348 nan 8.270 nan 0.000 0.445 80 Y N 0.514 120.715 120.300 -0.165 0.000 2.102 80 Y HA -0.332 4.219 4.550 0.001 0.000 0.280 80 Y C 1.723 177.420 175.900 -0.338 0.000 1.178 80 Y CA 2.143 60.036 58.100 -0.346 0.000 1.146 80 Y CB -0.696 37.379 38.460 -0.642 0.000 0.968 80 Y HN 0.014 nan 8.280 nan 0.000 0.504 81 F N 0.756 120.821 119.950 0.191 0.000 2.046 81 F HA -0.175 4.353 4.527 0.002 0.000 0.297 81 F C -0.014 175.904 175.800 0.197 0.000 1.123 81 F CA 1.969 60.101 58.000 0.220 0.000 1.199 81 F CB -2.330 36.824 39.000 0.257 0.000 0.972 81 F HN 0.119 nan 8.300 nan 0.000 0.474 82 P HA -0.094 nan 4.420 nan 0.000 0.217 82 P C 1.463 178.818 177.300 0.091 0.000 1.151 82 P CA 1.856 65.065 63.100 0.183 0.000 0.828 82 P CB -0.356 31.445 31.700 0.169 0.000 0.788 83 T N 0.699 115.273 114.554 0.033 0.000 2.635 83 T HA -0.170 4.181 4.350 0.002 0.000 0.267 83 T C 1.998 176.675 174.700 -0.038 0.000 1.040 83 T CA 1.461 63.551 62.100 -0.017 0.000 1.156 83 T CB -0.617 68.206 68.868 -0.074 0.000 0.863 83 T HN 0.159 nan 8.240 nan 0.000 0.430 84 Q N 0.537 120.240 119.800 -0.160 0.000 2.167 84 Q HA 0.115 4.457 4.340 0.002 0.000 0.202 84 Q C 2.659 178.768 176.000 0.180 0.000 0.970 84 Q CA 1.255 57.017 55.803 -0.068 0.000 0.855 84 Q CB -0.674 27.857 28.738 -0.344 0.000 0.911 84 Q HN 0.587 nan 8.270 nan 0.000 0.438 85 A N 0.864 123.805 122.820 0.201 0.000 1.902 85 A HA -0.127 4.194 4.320 0.002 0.000 0.217 85 A C 2.246 179.935 177.584 0.174 0.000 1.181 85 A CA 1.037 53.160 52.037 0.144 0.000 0.623 85 A CB -0.688 18.370 19.000 0.097 0.000 0.818 85 A HN 0.308 nan 8.150 nan 0.000 0.443 86 L N -0.316 120.982 121.223 0.125 0.000 2.046 86 L HA -0.190 4.151 4.340 0.002 0.000 0.208 86 L C 2.280 179.330 176.870 0.300 0.000 1.077 86 L CA 1.148 56.090 54.840 0.170 0.000 0.747 86 L CB -0.606 41.468 42.059 0.026 0.000 0.896 86 L HN 0.343 nan 8.230 nan 0.000 0.432 87 N N -0.093 118.740 118.700 0.222 0.000 2.166 87 N HA -0.220 4.521 4.740 0.002 0.000 0.186 87 N C 1.683 177.325 175.510 0.219 0.000 1.019 87 N CA 1.156 54.339 53.050 0.221 0.000 0.856 87 N CB -0.409 38.172 38.487 0.157 0.000 0.993 87 N HN 0.198 nan 8.380 nan 0.000 0.426 88 F N 1.299 121.303 119.950 0.089 0.000 2.202 88 F HA -0.131 4.397 4.527 0.002 0.000 0.301 88 F C 1.986 177.758 175.800 -0.048 0.000 1.082 88 F CA 1.297 59.327 58.000 0.050 0.000 1.313 88 F CB -0.085 38.958 39.000 0.073 0.000 1.024 88 F HN 0.046 nan 8.300 nan 0.000 0.495 89 A N -1.901 120.875 122.820 -0.074 0.000 2.115 89 A HA 0.154 4.475 4.320 0.002 0.000 0.211 89 A C 1.505 178.714 177.584 -0.625 0.000 1.169 89 A CA 0.600 52.394 52.037 -0.404 0.000 0.787 89 A CB -0.642 18.113 19.000 -0.408 0.000 0.858 89 A HN 0.377 nan 8.150 nan 0.000 0.474 90 F N -0.912 118.944 119.950 -0.157 0.000 2.537 90 F HA 0.245 4.774 4.527 0.002 0.000 0.277 90 F C 1.903 177.575 175.800 -0.213 0.000 1.013 90 F CA 0.558 58.395 58.000 -0.272 0.000 1.332 90 F CB -0.141 38.756 39.000 -0.172 0.000 1.108 90 F HN -0.016 nan 8.300 nan 0.000 0.679 91 K N 0.889 121.399 120.400 0.184 0.000 2.049 91 K HA -0.338 3.983 4.320 0.002 0.000 0.219 91 K C 1.683 178.347 176.600 0.106 0.000 1.056 91 K CA 2.590 58.989 56.287 0.188 0.000 0.946 91 K CB -0.460 32.130 32.500 0.150 0.000 0.723 91 K HN 0.226 nan 8.250 nan 0.000 0.453 92 D N -0.273 120.129 120.400 0.003 0.000 2.178 92 D HA -0.128 4.513 4.640 0.002 0.000 0.202 92 D C 1.638 177.912 176.300 -0.043 0.000 0.974 92 D CA 1.108 55.096 54.000 -0.019 0.000 0.841 92 D CB 0.214 40.973 40.800 -0.069 0.000 0.953 92 D HN 0.095 nan 8.370 nan 0.000 0.478 93 K N -0.203 120.119 120.400 -0.129 0.000 2.057 93 K HA -0.162 4.159 4.320 0.002 0.000 0.207 93 K C 2.048 178.602 176.600 -0.076 0.000 1.049 93 K CA 0.954 57.136 56.287 -0.174 0.000 0.931 93 K CB -0.776 31.532 32.500 -0.320 0.000 0.714 93 K HN 0.368 nan 8.250 nan 0.000 0.440 94 Y N 1.617 121.956 120.300 0.065 0.000 2.224 94 Y HA -0.119 4.432 4.550 0.002 0.000 0.289 94 Y C 2.273 178.263 175.900 0.151 0.000 1.146 94 Y CA 0.959 59.144 58.100 0.141 0.000 1.182 94 Y CB -0.337 38.285 38.460 0.270 0.000 0.983 94 Y HN 0.064 nan 8.280 nan 0.000 0.524 95 K N -0.099 120.443 120.400 0.236 0.000 2.057 95 K HA -0.217 4.104 4.320 0.002 0.000 0.207 95 K C 2.073 178.711 176.600 0.062 0.000 1.049 95 K CA 1.671 58.034 56.287 0.126 0.000 0.931 95 K CB -0.245 32.295 32.500 0.067 0.000 0.714 95 K HN 0.435 nan 8.250 nan 0.000 0.440 96 Q N 0.485 120.298 119.800 0.021 0.000 2.084 96 Q HA -0.127 4.215 4.340 0.002 0.000 0.202 96 Q C 2.192 178.160 176.000 -0.052 0.000 0.978 96 Q CA 1.256 57.048 55.803 -0.019 0.000 0.844 96 Q CB -0.131 28.579 28.738 -0.046 0.000 0.898 96 Q HN 0.345 nan 8.270 nan 0.000 0.426 97 I N -0.354 120.155 120.570 -0.100 0.000 2.179 97 I HA -0.248 3.923 4.170 0.002 0.000 0.242 97 I C 1.539 177.465 176.117 -0.318 0.000 1.088 97 I CA 1.299 62.443 61.300 -0.260 0.000 1.357 97 I CB -0.118 37.630 38.000 -0.420 0.000 1.051 97 I HN 0.118 nan 8.210 nan 0.000 0.409 98 F N -0.298 119.650 119.950 -0.004 0.000 2.743 98 F HA 0.131 4.659 4.527 0.002 0.000 0.297 98 F C 1.780 177.515 175.800 -0.109 0.000 1.131 98 F CA 0.679 58.644 58.000 -0.059 0.000 1.426 98 F CB -0.036 38.908 39.000 -0.093 0.000 1.116 98 F HN -0.071 nan 8.300 nan 0.000 0.583 99 L N -1.411 119.835 121.223 0.038 0.000 2.920 99 L HA 0.352 4.693 4.340 0.002 0.000 0.257 99 L C 1.309 178.185 176.870 0.011 0.000 1.150 99 L CA -0.249 54.565 54.840 -0.043 0.000 0.959 99 L CB -0.019 41.944 42.059 -0.161 0.000 1.321 99 L HN -0.028 nan 8.230 nan 0.000 0.555 100 G N -0.282 108.522 108.800 0.006 0.000 2.305 100 G HA2 0.319 4.281 3.960 0.002 0.000 0.243 100 G HA3 0.319 4.281 3.960 0.002 0.000 0.243 100 G C 1.153 176.069 174.900 0.025 0.000 1.288 100 G CA 0.630 45.738 45.100 0.012 0.000 0.901 100 G HN 0.407 nan 8.290 nan 0.000 0.516 101 G N 0.295 109.119 108.800 0.039 0.000 2.179 101 G HA2 -0.181 3.780 3.960 0.002 0.000 0.260 101 G HA3 -0.181 3.780 3.960 0.002 0.000 0.260 101 G C 0.533 175.473 174.900 0.067 0.000 0.977 101 G CA 0.503 45.630 45.100 0.045 0.000 0.641 101 G HN 1.720 nan 8.290 nan 0.000 0.533 102 V N 1.415 121.385 119.914 0.092 0.000 2.465 102 V HA 0.538 4.659 4.120 0.002 0.000 0.279 102 V C -0.143 176.043 176.094 0.152 0.000 1.045 102 V CA -0.486 61.893 62.300 0.131 0.000 0.938 102 V CB 1.667 33.586 31.823 0.161 0.000 0.986 102 V HN 0.277 nan 8.190 nan 0.000 0.467 103 D N 5.741 126.209 120.400 0.114 0.000 2.365 103 D HA 0.146 4.787 4.640 0.002 0.000 0.237 103 D C 1.122 177.425 176.300 0.006 0.000 1.190 103 D CA -0.168 53.874 54.000 0.071 0.000 0.867 103 D CB 1.027 41.875 40.800 0.080 0.000 1.050 103 D HN 0.725 nan 8.370 nan 0.000 0.491 104 R N 3.534 123.923 120.500 -0.184 0.000 2.103 104 R HA -0.206 4.136 4.340 0.002 0.000 0.242 104 R C 1.504 177.558 176.300 -0.410 0.000 1.142 104 R CA 1.512 57.259 56.100 -0.588 0.000 0.960 104 R CB 0.018 29.689 30.300 -1.048 0.000 0.858 104 R HN 0.580 nan 8.270 nan 0.000 0.439 105 H N -0.068 118.950 119.070 -0.087 0.000 2.333 105 H HA 0.012 4.569 4.556 0.002 0.000 0.302 105 H C 1.661 176.999 175.328 0.017 0.000 1.075 105 H CA 1.061 57.092 56.048 -0.029 0.000 1.348 105 H CB 0.146 29.892 29.762 -0.026 0.000 1.393 105 H HN 0.106 nan 8.280 nan 0.000 0.509 106 K N 0.991 121.475 120.400 0.141 0.000 2.400 106 K HA 0.052 4.373 4.320 0.002 0.000 0.194 106 K C 0.359 177.030 176.600 0.117 0.000 1.033 106 K CA 0.403 56.759 56.287 0.114 0.000 1.021 106 K CB 0.452 33.011 32.500 0.097 0.000 0.808 106 K HN 0.457 nan 8.250 nan 0.000 0.505 107 Q N -0.088 119.781 119.800 0.115 0.000 2.928 107 Q HA 0.158 4.500 4.340 0.002 0.000 0.353 107 Q C 0.136 176.224 176.000 0.148 0.000 0.870 107 Q CA -0.337 55.554 55.803 0.147 0.000 0.963 107 Q CB 0.256 29.079 28.738 0.140 0.000 1.419 107 Q HN 0.003 nan 8.270 nan 0.000 0.396 108 F N 0.354 120.288 119.950 -0.027 0.000 2.043 108 F HA -0.281 4.247 4.527 0.001 0.000 0.297 108 F C 1.067 176.816 175.800 -0.084 0.000 1.118 108 F CA 2.052 59.958 58.000 -0.157 0.000 1.202 108 F CB 0.106 38.851 39.000 -0.426 0.000 0.965 108 F HN 0.409 nan 8.300 nan 0.000 0.482 109 W N -0.112 121.270 121.300 0.136 0.000 2.381 109 W HA -0.133 4.528 4.660 0.001 0.000 0.301 109 W C 2.680 179.224 176.519 0.041 0.000 1.205 109 W CA 1.000 58.376 57.345 0.052 0.000 1.285 109 W CB -0.575 28.976 29.460 0.152 0.000 1.133 109 W HN -0.095 nan 8.180 nan 0.000 0.521 110 R N -0.141 120.520 120.500 0.269 0.000 2.096 110 R HA -0.237 4.104 4.340 0.002 0.000 0.235 110 R C 1.972 178.327 176.300 0.092 0.000 1.127 110 R CA 1.735 57.937 56.100 0.170 0.000 0.968 110 R CB -1.477 28.914 30.300 0.152 0.000 0.861 110 R HN 0.354 nan 8.270 nan 0.000 0.440 111 Y N -0.516 119.752 120.300 -0.054 0.000 2.220 111 Y HA -0.108 4.443 4.550 0.002 0.000 0.291 111 Y C 1.830 177.617 175.900 -0.190 0.000 1.129 111 Y CA 1.875 59.898 58.100 -0.128 0.000 1.161 111 Y CB -0.491 37.860 38.460 -0.182 0.000 0.997 111 Y HN 0.128 nan 8.280 nan 0.000 0.522 112 F N 0.359 120.137 119.950 -0.288 0.000 2.069 112 F HA -0.262 4.266 4.527 0.001 0.000 0.298 112 F C 2.385 178.048 175.800 -0.229 0.000 1.113 112 F CA 1.967 59.764 58.000 -0.339 0.000 1.214 112 F CB -0.901 37.850 39.000 -0.415 0.000 0.978 112 F HN 0.065 nan 8.300 nan 0.000 0.474 113 A N 0.085 122.927 122.820 0.037 0.000 1.933 113 A HA -0.076 4.245 4.320 0.002 0.000 0.218 113 A C 2.476 179.909 177.584 -0.251 0.000 1.175 113 A CA 1.705 53.703 52.037 -0.066 0.000 0.628 113 A CB -1.826 17.211 19.000 0.063 0.000 0.814 113 A HN 0.532 nan 8.150 nan 0.000 0.444 114 G N -0.102 108.552 108.800 -0.242 0.000 2.422 114 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 114 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 114 G C 1.487 176.132 174.900 -0.424 0.000 1.146 114 G CA 1.335 46.275 45.100 -0.266 0.000 0.769 114 G HN 0.618 nan 8.290 nan 0.000 0.547 115 N N 0.184 118.537 118.700 -0.579 0.000 2.120 115 N HA -0.010 4.731 4.740 0.002 0.000 0.188 115 N C 2.241 177.366 175.510 -0.642 0.000 1.024 115 N CA 0.888 53.550 53.050 -0.647 0.000 0.852 115 N CB -0.260 37.751 38.487 -0.793 0.000 1.003 115 N HN 0.326 nan 8.380 nan 0.000 0.424 116 L N -0.336 120.482 121.223 -0.675 0.000 2.056 116 L HA -0.072 4.269 4.340 0.002 0.000 0.207 116 L C 2.392 178.959 176.870 -0.505 0.000 1.078 116 L CA 1.245 55.743 54.840 -0.570 0.000 0.749 116 L CB -0.679 41.079 42.059 -0.501 0.000 0.901 116 L HN 0.239 nan 8.230 nan 0.000 0.433 117 A N -0.880 121.578 122.820 -0.602 0.000 1.933 117 A HA -0.222 4.099 4.320 0.002 0.000 0.218 117 A C 2.549 179.536 177.584 -0.994 0.000 1.175 117 A CA 1.997 53.501 52.037 -0.889 0.000 0.628 117 A CB -0.620 17.607 19.000 -1.288 0.000 0.814 117 A HN 0.376 nan 8.150 nan 0.000 0.444 118 S N -0.578 114.696 115.700 -0.709 0.000 2.356 118 S HA -0.031 4.440 4.470 0.002 0.000 0.223 118 S C 2.081 176.542 174.600 -0.232 0.000 1.032 118 S CA 1.823 59.859 58.200 -0.274 0.000 1.005 118 S CB -0.745 62.413 63.200 -0.071 0.000 0.867 118 S HN 0.671 nan 8.310 nan 0.000 0.449 119 G N 0.238 108.874 108.800 -0.273 0.000 2.418 119 G HA2 -0.032 3.929 3.960 0.002 0.000 0.217 119 G HA3 -0.032 3.929 3.960 0.002 0.000 0.217 119 G C 1.495 176.276 174.900 -0.198 0.000 1.158 119 G CA 0.895 45.880 45.100 -0.193 0.000 0.771 119 G HN 0.630 nan 8.290 nan 0.000 0.545 120 G N 1.013 109.646 108.800 -0.278 0.000 2.418 120 G HA2 0.057 4.018 3.960 0.002 0.000 0.217 120 G HA3 0.057 4.018 3.960 0.002 0.000 0.217 120 G C 2.028 176.768 174.900 -0.267 0.000 1.158 120 G CA 1.533 46.481 45.100 -0.252 0.000 0.771 120 G HN 0.643 nan 8.290 nan 0.000 0.545 121 A N 1.095 123.672 122.820 -0.406 0.000 1.898 121 A HA 0.343 4.664 4.320 0.002 0.000 0.216 121 A C 2.798 180.104 177.584 -0.464 0.000 1.181 121 A CA 2.120 53.815 52.037 -0.571 0.000 0.620 121 A CB -0.729 17.677 19.000 -0.991 0.000 0.819 121 A HN 0.730 nan 8.150 nan 0.000 0.442 122 A N -0.485 122.201 122.820 -0.225 0.000 1.930 122 A HA 0.171 4.492 4.320 0.002 0.000 0.217 122 A C 2.370 179.985 177.584 0.051 0.000 1.175 122 A CA 1.832 53.944 52.037 0.125 0.000 0.627 122 A CB -1.280 17.843 19.000 0.206 0.000 0.815 122 A HN 0.667 nan 8.150 nan 0.000 0.443 123 G N -0.455 108.331 108.800 -0.025 0.000 2.404 123 G HA2 0.030 3.991 3.960 0.002 0.000 0.215 123 G HA3 0.030 3.991 3.960 0.002 0.000 0.215 123 G C 1.763 176.662 174.900 -0.002 0.000 1.174 123 G CA 1.376 46.463 45.100 -0.022 0.000 0.780 123 G HN 0.772 nan 8.290 nan 0.000 0.537 124 A N 0.209 123.013 122.820 -0.027 0.000 1.933 124 A HA -0.006 4.315 4.320 0.002 0.000 0.218 124 A C 2.522 180.236 177.584 0.216 0.000 1.175 124 A CA 2.447 54.525 52.037 0.069 0.000 0.628 124 A CB -0.912 18.127 19.000 0.065 0.000 0.814 124 A HN 0.304 nan 8.150 nan 0.000 0.444 125 T N 0.042 114.659 114.554 0.105 0.000 2.708 125 T HA -0.113 4.238 4.350 0.002 0.000 0.266 125 T C 2.291 177.107 174.700 0.194 0.000 1.037 125 T CA 1.751 63.898 62.100 0.078 0.000 1.146 125 T CB -0.337 68.473 68.868 -0.098 0.000 0.865 125 T HN 0.499 nan 8.240 nan 0.000 0.435 126 S N 1.449 117.243 115.700 0.157 0.000 2.356 126 S HA 0.028 4.499 4.470 0.002 0.000 0.223 126 S C 2.044 176.839 174.600 0.326 0.000 1.032 126 S CA 0.890 59.211 58.200 0.202 0.000 1.005 126 S CB -0.532 62.739 63.200 0.117 0.000 0.867 126 S HN 0.346 nan 8.310 nan 0.000 0.449 127 L N 0.775 122.181 121.223 0.305 0.000 2.191 127 L HA -0.154 4.187 4.340 0.002 0.000 0.212 127 L C 2.362 179.622 176.870 0.649 0.000 1.103 127 L CA 0.549 55.650 54.840 0.436 0.000 0.769 127 L CB -0.697 41.566 42.059 0.341 0.000 0.908 127 L HN 0.423 nan 8.230 nan 0.000 0.438 128 C N -0.772 118.847 119.300 0.531 0.000 2.410 128 C HA -0.169 4.292 4.460 0.002 0.000 0.281 128 C C 2.392 177.436 174.990 0.091 0.000 1.318 128 C CA 0.846 59.997 59.018 0.222 0.000 1.776 128 C CB -0.971 26.728 27.740 -0.068 0.000 1.942 128 C HN 0.467 nan 8.230 nan 0.000 0.508 129 F N -0.226 119.874 119.950 0.251 0.000 2.514 129 F HA 0.108 4.636 4.527 0.002 0.000 0.281 129 F C 2.099 178.003 175.800 0.173 0.000 1.060 129 F CA 0.810 58.928 58.000 0.198 0.000 1.397 129 F CB -0.611 38.471 39.000 0.138 0.000 1.129 129 F HN 0.077 nan 8.300 nan 0.000 0.620 130 V N -3.107 117.019 119.914 0.355 0.000 3.650 130 V HA -0.008 4.113 4.120 0.002 0.000 0.271 130 V C 1.870 178.041 176.094 0.128 0.000 1.281 130 V CA 0.338 62.760 62.300 0.203 0.000 1.120 130 V CB -1.405 30.509 31.823 0.150 0.000 0.856 130 V HN 0.335 nan 8.190 nan 0.000 0.443 131 Y N 2.781 123.111 120.300 0.049 0.000 2.193 131 Y HA -0.069 4.482 4.550 0.002 0.000 0.285 131 Y C -0.140 175.669 175.900 -0.153 0.000 1.166 131 Y CA 2.493 60.568 58.100 -0.042 0.000 1.181 131 Y CB -1.470 37.001 38.460 0.018 0.000 0.976 131 Y HN 0.353 nan 8.280 nan 0.000 0.520 132 P HA -0.191 nan 4.420 nan 0.000 0.218 132 P C 1.662 178.995 177.300 0.056 0.000 1.148 132 P CA 1.746 64.811 63.100 -0.058 0.000 0.822 132 P CB -0.120 31.503 31.700 -0.129 0.000 0.784 133 L N -0.792 120.437 121.223 0.011 0.000 2.056 133 L HA -0.159 4.183 4.340 0.002 0.000 0.207 133 L C 2.001 178.838 176.870 -0.055 0.000 1.078 133 L CA 1.454 56.295 54.840 0.001 0.000 0.749 133 L CB -0.962 41.108 42.059 0.019 0.000 0.901 133 L HN -0.047 nan 8.230 nan 0.000 0.433 134 D N -0.244 120.076 120.400 -0.133 0.000 2.144 134 D HA -0.205 4.436 4.640 0.002 0.000 0.200 134 D C 1.886 178.070 176.300 -0.195 0.000 0.978 134 D CA 1.105 54.969 54.000 -0.226 0.000 0.833 134 D CB -0.159 40.385 40.800 -0.428 0.000 0.961 134 D HN 0.205 nan 8.370 nan 0.000 0.470 135 F N 1.818 121.595 119.950 -0.289 0.000 2.069 135 F HA -0.192 4.337 4.527 0.002 0.000 0.298 135 F C 2.181 177.890 175.800 -0.152 0.000 1.113 135 F CA 1.894 59.797 58.000 -0.163 0.000 1.214 135 F CB -0.345 38.627 39.000 -0.047 0.000 0.978 135 F HN -0.056 nan 8.300 nan 0.000 0.474 136 A N 0.962 123.674 122.820 -0.179 0.000 1.933 136 A HA -0.168 4.153 4.320 0.002 0.000 0.218 136 A C 2.410 179.816 177.584 -0.298 0.000 1.175 136 A CA 1.431 53.270 52.037 -0.331 0.000 0.628 136 A CB -0.851 18.085 19.000 -0.107 0.000 0.814 136 A HN 0.422 nan 8.150 nan 0.000 0.444 137 R N -0.127 120.258 120.500 -0.192 0.000 2.091 137 R HA -0.121 4.220 4.340 0.002 0.000 0.238 137 R C 1.970 178.164 176.300 -0.176 0.000 1.136 137 R CA 2.313 58.326 56.100 -0.145 0.000 0.959 137 R CB -1.099 29.135 30.300 -0.110 0.000 0.856 137 R HN 0.505 nan 8.270 nan 0.000 0.437 138 T N 1.428 115.841 114.554 -0.236 0.000 2.770 138 T HA -0.026 4.325 4.350 0.002 0.000 0.263 138 T C 1.886 176.440 174.700 -0.243 0.000 1.039 138 T CA 0.822 62.791 62.100 -0.218 0.000 1.142 138 T CB -0.075 68.663 68.868 -0.217 0.000 0.868 138 T HN 0.188 nan 8.240 nan 0.000 0.435 139 R N 1.060 121.300 120.500 -0.433 0.000 2.096 139 R HA 0.112 4.453 4.340 0.002 0.000 0.235 139 R C 2.413 178.633 176.300 -0.133 0.000 1.127 139 R CA 0.860 56.740 56.100 -0.367 0.000 0.968 139 R CB -1.161 28.656 30.300 -0.804 0.000 0.861 139 R HN 0.407 nan 8.270 nan 0.000 0.440 140 L N 0.047 121.164 121.223 -0.177 0.000 2.109 140 L HA -0.063 4.278 4.340 0.002 0.000 0.207 140 L C 2.546 179.412 176.870 -0.006 0.000 1.086 140 L CA 1.156 55.981 54.840 -0.025 0.000 0.760 140 L CB -0.564 41.464 42.059 -0.051 0.000 0.910 140 L HN 0.128 nan 8.230 nan 0.000 0.437 141 A N 0.056 122.846 122.820 -0.051 0.000 1.933 141 A HA -0.172 4.149 4.320 0.002 0.000 0.218 141 A C 2.451 180.024 177.584 -0.017 0.000 1.175 141 A CA 1.725 53.736 52.037 -0.043 0.000 0.628 141 A CB -0.636 18.325 19.000 -0.065 0.000 0.814 141 A HN 0.399 nan 8.150 nan 0.000 0.444 142 A N -0.469 122.348 122.820 -0.005 0.000 2.066 142 A HA 0.019 4.340 4.320 0.002 0.000 0.218 142 A C 0.999 178.618 177.584 0.057 0.000 1.157 142 A CA 0.904 52.959 52.037 0.030 0.000 0.670 142 A CB -0.424 18.592 19.000 0.026 0.000 0.804 142 A HN 0.440 nan 8.150 nan 0.000 0.453 143 D N 0.462 120.905 120.400 0.073 0.000 2.382 143 D HA 0.188 4.829 4.640 0.002 0.000 0.259 143 D C 0.934 177.260 176.300 0.044 0.000 1.224 143 D CA 0.594 54.637 54.000 0.072 0.000 0.894 143 D CB 0.973 41.848 40.800 0.125 0.000 1.127 143 D HN 0.230 nan 8.370 nan 0.000 0.487 144 V N 2.075 122.012 119.914 0.038 0.000 3.342 144 V HA 0.462 4.583 4.120 0.002 0.000 0.322 144 V C 1.076 177.181 176.094 0.018 0.000 1.370 144 V CA -0.202 62.124 62.300 0.044 0.000 1.170 144 V CB -0.230 31.645 31.823 0.087 0.000 1.101 144 V HN 0.454 nan 8.190 nan 0.000 0.442 145 G N 0.959 109.761 108.800 0.004 0.000 2.353 145 G HA2 0.159 4.120 3.960 0.002 0.000 0.239 145 G HA3 0.159 4.120 3.960 0.002 0.000 0.239 145 G C 0.527 175.427 174.900 -0.000 0.000 1.295 145 G CA -0.200 44.896 45.100 -0.007 0.000 0.884 145 G HN 0.549 nan 8.290 nan 0.000 0.537 146 K N 1.341 121.740 120.400 -0.002 0.000 2.444 146 K HA 0.221 4.542 4.320 0.002 0.000 0.193 146 K C 1.062 177.665 176.600 0.005 0.000 1.024 146 K CA 0.529 56.817 56.287 0.001 0.000 1.077 146 K CB 0.513 33.013 32.500 0.001 0.000 0.833 146 K HN 0.605 nan 8.250 nan 0.000 0.517 147 G N -0.858 107.945 108.800 0.004 0.000 2.576 147 G HA2 0.373 4.335 3.960 0.002 0.000 0.290 147 G HA3 0.373 4.335 3.960 0.002 0.000 0.290 147 G C 0.196 175.100 174.900 0.006 0.000 1.442 147 G CA -0.304 44.800 45.100 0.008 0.000 0.792 147 G HN -0.092 nan 8.290 nan 0.000 0.491 148 A N -0.042 122.784 122.820 0.011 0.000 1.927 148 A HA 0.098 4.419 4.320 0.002 0.000 0.220 148 A C 2.720 180.305 177.584 0.002 0.000 1.185 148 A CA 3.338 55.382 52.037 0.012 0.000 0.639 148 A CB -0.831 18.178 19.000 0.015 0.000 0.820 148 A HN 1.931 nan 8.150 nan 0.000 0.451 149 A N -1.317 121.501 122.820 -0.002 0.000 2.015 149 A HA -0.073 4.249 4.320 0.002 0.000 0.219 149 A C 1.943 179.515 177.584 -0.020 0.000 1.163 149 A CA 1.667 53.698 52.037 -0.009 0.000 0.646 149 A CB -0.296 18.700 19.000 -0.007 0.000 0.806 149 A HN 0.598 nan 8.150 nan 0.000 0.448 150 Q N -0.349 119.440 119.800 -0.019 0.000 2.319 150 Q HA 0.177 4.518 4.340 0.002 0.000 0.202 150 Q C 0.214 176.189 176.000 -0.041 0.000 0.896 150 Q CA -0.041 55.744 55.803 -0.030 0.000 0.942 150 Q CB 0.337 29.062 28.738 -0.022 0.000 1.083 150 Q HN 0.290 nan 8.270 nan 0.000 0.510 151 R N 1.248 121.728 120.500 -0.033 0.000 2.537 151 R HA -0.006 4.335 4.340 0.002 0.000 0.280 151 R C 0.790 177.025 176.300 -0.108 0.000 1.058 151 R CA 0.241 56.319 56.100 -0.038 0.000 1.057 151 R CB 0.468 30.770 30.300 0.003 0.000 0.973 151 R HN 0.362 nan 8.270 nan 0.000 0.438 152 E N 1.622 121.712 120.200 -0.183 0.000 2.158 152 E HA -0.034 4.317 4.350 0.002 0.000 0.191 152 E C -0.528 175.603 176.600 -0.781 0.000 0.982 152 E CA 0.897 57.013 56.400 -0.475 0.000 0.823 152 E CB 0.349 29.749 29.700 -0.500 0.000 0.766 152 E HN 0.316 nan 8.360 nan 0.000 0.468 153 F N -1.229 118.725 119.950 0.007 0.000 2.591 153 F HA 0.159 4.687 4.527 0.001 0.000 0.309 153 F C 0.867 176.675 175.800 0.013 0.000 1.098 153 F CA -0.768 57.241 58.000 0.015 0.000 0.937 153 F CB 1.875 40.879 39.000 0.007 0.000 1.250 153 F HN -0.227 nan 8.300 nan 0.000 0.447 154 T N -1.701 112.970 114.554 0.195 0.000 3.044 154 T HA 0.621 4.972 4.350 0.002 0.000 0.250 154 T C 0.558 175.322 174.700 0.107 0.000 1.081 154 T CA 0.350 62.519 62.100 0.116 0.000 1.040 154 T CB 0.209 69.127 68.868 0.082 0.000 0.962 154 T HN 0.987 nan 8.240 nan 0.000 0.506 155 G N 0.354 109.228 108.800 0.124 0.000 2.349 155 G HA2 0.426 4.387 3.960 0.002 0.000 0.294 155 G HA3 0.426 4.387 3.960 0.002 0.000 0.294 155 G C -0.224 174.708 174.900 0.053 0.000 1.380 155 G CA -0.273 44.874 45.100 0.078 0.000 0.811 155 G HN 0.095 nan 8.290 nan 0.000 0.519 156 L N 1.096 122.336 121.223 0.028 0.000 1.970 156 L HA 0.124 4.465 4.340 0.002 0.000 0.212 156 L C 2.742 179.624 176.870 0.020 0.000 1.071 156 L CA 3.705 58.549 54.840 0.006 0.000 0.751 156 L CB -1.013 41.055 42.059 0.015 0.000 0.889 156 L HN 0.870 nan 8.230 nan 0.000 0.432 157 G N -1.037 107.786 108.800 0.037 0.000 2.446 157 G HA2 -0.399 3.562 3.960 0.002 0.000 0.217 157 G HA3 -0.399 3.562 3.960 0.002 0.000 0.217 157 G C 1.486 176.428 174.900 0.070 0.000 1.168 157 G CA 0.985 46.112 45.100 0.046 0.000 0.771 157 G HN 0.557 nan 8.290 nan 0.000 0.551 158 N N -0.267 118.487 118.700 0.090 0.000 2.069 158 N HA -0.165 4.576 4.740 0.002 0.000 0.191 158 N C 2.153 177.777 175.510 0.190 0.000 1.031 158 N CA 1.755 54.890 53.050 0.142 0.000 0.852 158 N CB -0.812 37.772 38.487 0.161 0.000 1.018 158 N HN 0.297 nan 8.380 nan 0.000 0.423 159 C N -0.055 119.308 119.300 0.104 0.000 2.413 159 C HA -0.042 4.419 4.460 0.002 0.000 0.278 159 C C 2.627 177.622 174.990 0.008 0.000 1.224 159 C CA 0.745 59.672 59.018 -0.150 0.000 1.732 159 C CB -1.433 26.000 27.740 -0.512 0.000 2.050 159 C HN 0.600 nan 8.230 nan 0.000 0.463 160 I N 1.319 121.920 120.570 0.052 0.000 2.163 160 I HA -0.225 3.946 4.170 0.002 0.000 0.243 160 I C 2.768 178.980 176.117 0.159 0.000 1.085 160 I CA 2.416 63.784 61.300 0.113 0.000 1.347 160 I CB -0.615 37.421 38.000 0.060 0.000 1.044 160 I HN 0.654 nan 8.210 nan 0.000 0.408 161 T N -1.365 113.280 114.554 0.151 0.000 2.737 161 T HA -0.223 4.128 4.350 0.002 0.000 0.265 161 T C 1.912 176.760 174.700 0.247 0.000 1.038 161 T CA 1.185 63.405 62.100 0.199 0.000 1.144 161 T CB -0.343 68.612 68.868 0.146 0.000 0.866 161 T HN 0.254 nan 8.240 nan 0.000 0.434 162 K N 0.431 120.974 120.400 0.238 0.000 2.032 162 K HA -0.087 4.234 4.320 0.002 0.000 0.209 162 K C 2.273 179.027 176.600 0.256 0.000 1.048 162 K CA 1.460 57.899 56.287 0.253 0.000 0.927 162 K CB -0.264 32.443 32.500 0.346 0.000 0.712 162 K HN 0.257 nan 8.250 nan 0.000 0.441 163 I N 0.909 121.659 120.570 0.300 0.000 2.226 163 I HA -0.239 3.932 4.170 0.002 0.000 0.245 163 I C 2.280 178.501 176.117 0.174 0.000 1.100 163 I CA 1.096 62.550 61.300 0.257 0.000 1.374 163 I CB -1.135 37.042 38.000 0.295 0.000 1.057 163 I HN 0.183 nan 8.210 nan 0.000 0.413 164 F N 2.396 122.379 119.950 0.055 0.000 2.095 164 F HA -0.250 4.278 4.527 0.001 0.000 0.298 164 F C 2.488 178.309 175.800 0.034 0.000 1.104 164 F CA 1.845 59.861 58.000 0.025 0.000 1.232 164 F CB -0.367 38.650 39.000 0.028 0.000 0.987 164 F HN -0.025 nan 8.300 nan 0.000 0.475 165 K N -0.257 120.125 120.400 -0.030 0.000 2.097 165 K HA -0.147 4.174 4.320 0.002 0.000 0.206 165 K C 2.286 178.810 176.600 -0.126 0.000 1.049 165 K CA 1.680 57.894 56.287 -0.122 0.000 0.933 165 K CB -0.353 32.165 32.500 0.031 0.000 0.717 165 K HN 0.443 nan 8.250 nan 0.000 0.442 166 S N 0.107 115.779 115.700 -0.046 0.000 2.470 166 S HA -0.012 4.459 4.470 0.002 0.000 0.222 166 S C 0.961 175.529 174.600 -0.053 0.000 1.024 166 S CA 0.782 58.965 58.200 -0.028 0.000 0.931 166 S CB 0.244 63.465 63.200 0.035 0.000 0.791 166 S HN 0.124 nan 8.310 nan 0.000 0.513 167 D N 0.460 120.818 120.400 -0.069 0.000 2.498 167 D HA 0.427 5.069 4.640 0.002 0.000 0.223 167 D C 1.150 177.374 176.300 -0.128 0.000 1.125 167 D CA 0.847 54.807 54.000 -0.067 0.000 0.835 167 D CB 0.803 41.595 40.800 -0.014 0.000 1.086 167 D HN 0.569 nan 8.370 nan 0.000 0.510 168 G N 0.993 109.632 108.800 -0.267 0.000 2.642 168 G HA2 -0.306 3.655 3.960 0.002 0.000 0.231 168 G HA3 -0.306 3.655 3.960 0.002 0.000 0.231 168 G C 0.806 175.716 174.900 0.017 0.000 1.338 168 G CA -0.153 44.721 45.100 -0.376 0.000 0.883 168 G HN 0.205 nan 8.290 nan 0.000 0.570 169 L N 0.671 122.005 121.223 0.184 0.000 2.042 169 L HA -0.139 4.202 4.340 0.002 0.000 0.210 169 L C 3.741 180.696 176.870 0.141 0.000 1.076 169 L CA 3.159 58.147 54.840 0.247 0.000 0.749 169 L CB -0.940 41.201 42.059 0.136 0.000 0.893 169 L HN 0.970 nan 8.230 nan 0.000 0.432 170 R N 0.336 120.850 120.500 0.024 0.000 2.139 170 R HA -0.159 4.182 4.340 0.002 0.000 0.243 170 R C 2.130 178.419 176.300 -0.017 0.000 1.145 170 R CA 1.710 57.805 56.100 -0.010 0.000 0.976 170 R CB -2.233 28.045 30.300 -0.037 0.000 0.866 170 R HN 0.589 nan 8.270 nan 0.000 0.449 171 G N 0.596 109.368 108.800 -0.047 0.000 2.422 171 G HA2 -0.107 3.854 3.960 0.002 0.000 0.218 171 G HA3 -0.107 3.854 3.960 0.002 0.000 0.218 171 G C 1.609 176.231 174.900 -0.463 0.000 1.146 171 G CA 0.868 45.887 45.100 -0.136 0.000 0.769 171 G HN 0.479 nan 8.290 nan 0.000 0.547 172 L N -1.175 119.795 121.223 -0.420 0.000 2.478 172 L HA 0.146 4.487 4.340 0.002 0.000 0.223 172 L C 1.437 177.969 176.870 -0.563 0.000 1.140 172 L CA 0.415 54.800 54.840 -0.759 0.000 0.842 172 L CB -0.001 41.849 42.059 -0.348 0.000 0.953 172 L HN 0.199 nan 8.230 nan 0.000 0.452 173 Y N -1.397 118.733 120.300 -0.284 0.000 2.612 173 Y HA 0.194 4.746 4.550 0.002 0.000 0.250 173 Y C 0.817 176.519 175.900 -0.330 0.000 1.175 173 Y CA -0.799 57.079 58.100 -0.369 0.000 1.205 173 Y CB 0.267 38.486 38.460 -0.401 0.000 1.201 173 Y HN 0.037 nan 8.280 nan 0.000 0.532 174 Q N 0.952 120.752 119.800 -0.001 0.000 2.262 174 Q HA 0.127 4.468 4.340 0.002 0.000 0.298 174 Q C 1.157 177.276 176.000 0.198 0.000 1.083 174 Q CA 1.505 57.368 55.803 0.100 0.000 0.962 174 Q CB 0.573 29.404 28.738 0.155 0.000 1.104 174 Q HN 0.783 nan 8.270 nan 0.000 0.376 175 G N 3.024 111.910 108.800 0.142 0.000 2.159 175 G HA2 -0.331 3.630 3.960 0.002 0.000 0.227 175 G HA3 -0.331 3.630 3.960 0.002 0.000 0.227 175 G C 0.386 175.399 174.900 0.188 0.000 0.986 175 G CA 0.194 45.404 45.100 0.183 0.000 0.651 175 G HN 0.645 nan 8.290 nan 0.000 0.523 176 F N 1.790 121.643 119.950 -0.161 0.000 2.065 176 F HA -0.148 4.380 4.527 0.002 0.000 0.298 176 F C 2.320 178.128 175.800 0.014 0.000 1.112 176 F CA 2.832 60.697 58.000 -0.224 0.000 1.212 176 F CB -0.301 38.497 39.000 -0.337 0.000 0.975 176 F HN 0.263 nan 8.300 nan 0.000 0.476 177 N N -0.276 118.552 118.700 0.213 0.000 2.069 177 N HA -0.197 4.544 4.740 0.002 0.000 0.191 177 N C 1.853 177.422 175.510 0.098 0.000 1.031 177 N CA 1.532 54.673 53.050 0.151 0.000 0.852 177 N CB -0.663 37.927 38.487 0.173 0.000 1.018 177 N HN 0.280 nan 8.380 nan 0.000 0.423 178 V N 0.521 120.518 119.914 0.139 0.000 2.626 178 V HA -0.177 3.944 4.120 0.002 0.000 0.252 178 V C 2.144 178.332 176.094 0.157 0.000 1.067 178 V CA 1.968 64.398 62.300 0.217 0.000 1.081 178 V CB -0.686 31.249 31.823 0.187 0.000 0.686 178 V HN 0.516 nan 8.190 nan 0.000 0.468 179 S N -0.861 114.871 115.700 0.053 0.000 2.383 179 S HA -0.140 4.331 4.470 0.002 0.000 0.227 179 S C 1.865 176.406 174.600 -0.098 0.000 1.026 179 S CA 1.739 59.933 58.200 -0.010 0.000 0.981 179 S CB -0.372 62.847 63.200 0.032 0.000 0.818 179 S HN 0.391 nan 8.310 nan 0.000 0.472 180 V N 1.997 121.811 119.914 -0.167 0.000 2.453 180 V HA -0.141 3.981 4.120 0.002 0.000 0.247 180 V C 2.883 178.913 176.094 -0.107 0.000 1.048 180 V CA 1.933 64.125 62.300 -0.179 0.000 1.049 180 V CB -0.954 30.746 31.823 -0.205 0.000 0.672 180 V HN 0.535 nan 8.190 nan 0.000 0.457 181 Q N 0.179 119.955 119.800 -0.040 0.000 2.084 181 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 181 Q C 2.396 178.245 176.000 -0.251 0.000 0.978 181 Q CA 1.717 57.481 55.803 -0.066 0.000 0.844 181 Q CB -0.559 28.266 28.738 0.145 0.000 0.898 181 Q HN 0.711 nan 8.270 nan 0.000 0.426 182 G N 0.909 109.609 108.800 -0.166 0.000 2.422 182 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 182 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 182 G C 1.401 176.226 174.900 -0.125 0.000 1.146 182 G CA 0.525 45.496 45.100 -0.215 0.000 0.769 182 G HN 0.226 nan 8.290 nan 0.000 0.547 183 I N 0.351 120.859 120.570 -0.102 0.000 2.226 183 I HA -0.141 4.030 4.170 0.002 0.000 0.245 183 I C 2.625 178.730 176.117 -0.020 0.000 1.100 183 I CA 0.855 62.123 61.300 -0.054 0.000 1.374 183 I CB -0.130 37.813 38.000 -0.095 0.000 1.057 183 I HN 0.169 nan 8.210 nan 0.000 0.413 184 I N 0.234 120.742 120.570 -0.103 0.000 2.252 184 I HA -0.272 3.899 4.170 0.002 0.000 0.245 184 I C 2.365 178.428 176.117 -0.091 0.000 1.102 184 I CA 1.034 62.260 61.300 -0.124 0.000 1.385 184 I CB -0.212 37.696 38.000 -0.153 0.000 1.064 184 I HN 0.134 nan 8.210 nan 0.000 0.414 185 I N 0.128 120.612 120.570 -0.144 0.000 2.179 185 I HA -0.322 3.849 4.170 0.002 0.000 0.242 185 I C 2.613 178.755 176.117 0.042 0.000 1.088 185 I CA 1.875 63.104 61.300 -0.119 0.000 1.357 185 I CB -1.238 36.541 38.000 -0.369 0.000 1.051 185 I HN 0.275 nan 8.210 nan 0.000 0.409 186 Y N 1.998 122.270 120.300 -0.047 0.000 2.128 186 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 186 Y C 2.954 178.943 175.900 0.148 0.000 1.154 186 Y CA 2.062 60.199 58.100 0.061 0.000 1.149 186 Y CB -0.408 38.072 38.460 0.034 0.000 0.976 186 Y HN -0.002 nan 8.280 nan 0.000 0.505 187 R N -0.051 120.522 120.500 0.121 0.000 2.092 187 R HA -0.121 4.220 4.340 0.002 0.000 0.231 187 R C 2.325 178.696 176.300 0.119 0.000 1.119 187 R CA 1.093 57.244 56.100 0.085 0.000 0.970 187 R CB -0.455 29.807 30.300 -0.064 0.000 0.864 187 R HN 0.464 nan 8.270 nan 0.000 0.440 188 A N 0.456 123.311 122.820 0.059 0.000 1.898 188 A HA -0.050 4.271 4.320 0.002 0.000 0.216 188 A C 2.266 180.054 177.584 0.339 0.000 1.181 188 A CA 1.501 53.660 52.037 0.203 0.000 0.620 188 A CB -0.577 18.555 19.000 0.221 0.000 0.819 188 A HN 0.487 nan 8.150 nan 0.000 0.442 189 A N -1.543 121.400 122.820 0.205 0.000 1.897 189 A HA -0.034 4.287 4.320 0.002 0.000 0.215 189 A C 2.124 179.794 177.584 0.144 0.000 1.181 189 A CA 1.540 53.674 52.037 0.162 0.000 0.620 189 A CB -0.828 18.234 19.000 0.104 0.000 0.821 189 A HN 0.645 nan 8.150 nan 0.000 0.443 190 Y N -0.346 119.938 120.300 -0.026 0.000 2.070 190 Y HA -0.256 4.295 4.550 0.002 0.000 0.280 190 Y C 1.988 177.932 175.900 0.073 0.000 1.148 190 Y CA 2.254 60.309 58.100 -0.077 0.000 1.125 190 Y CB -0.578 37.723 38.460 -0.266 0.000 0.975 190 Y HN 0.283 nan 8.280 nan 0.000 0.492 191 F N -0.217 119.935 119.950 0.337 0.000 2.234 191 F HA -0.000 4.528 4.527 0.002 0.000 0.299 191 F C 2.601 178.587 175.800 0.310 0.000 1.087 191 F CA 1.283 59.477 58.000 0.322 0.000 1.340 191 F CB -1.206 37.938 39.000 0.240 0.000 1.031 191 F HN 0.125 nan 8.300 nan 0.000 0.500 192 G N -0.156 108.951 108.800 0.512 0.000 2.421 192 G HA2 -0.171 3.790 3.960 0.002 0.000 0.216 192 G HA3 -0.171 3.790 3.960 0.002 0.000 0.216 192 G C 1.828 176.838 174.900 0.182 0.000 1.171 192 G CA 1.204 46.517 45.100 0.356 0.000 0.775 192 G HN 0.241 nan 8.290 nan 0.000 0.543 193 V N -0.476 119.498 119.914 0.100 0.000 2.283 193 V HA -0.144 3.978 4.120 0.002 0.000 0.243 193 V C 2.251 178.319 176.094 -0.043 0.000 1.039 193 V CA 1.595 63.886 62.300 -0.017 0.000 1.016 193 V CB -0.793 30.963 31.823 -0.112 0.000 0.650 193 V HN 0.450 nan 8.190 nan 0.000 0.449 194 Y N 0.847 121.037 120.300 -0.183 0.000 2.151 194 Y HA -0.357 4.194 4.550 0.002 0.000 0.284 194 Y C 2.527 178.384 175.900 -0.072 0.000 1.166 194 Y CA 2.102 60.083 58.100 -0.198 0.000 1.163 194 Y CB -0.086 38.181 38.460 -0.323 0.000 0.974 194 Y HN 0.434 nan 8.280 nan 0.000 0.511 195 D N -1.112 119.423 120.400 0.225 0.000 2.087 195 D HA -0.196 4.445 4.640 0.002 0.000 0.192 195 D C 1.992 178.348 176.300 0.093 0.000 0.993 195 D CA 2.363 56.470 54.000 0.179 0.000 0.828 195 D CB -0.310 40.630 40.800 0.232 0.000 0.968 195 D HN 0.202 nan 8.370 nan 0.000 0.448 196 T N -0.330 114.258 114.554 0.056 0.000 2.833 196 T HA -0.079 4.272 4.350 0.002 0.000 0.269 196 T C 1.820 176.514 174.700 -0.009 0.000 1.054 196 T CA 1.243 63.346 62.100 0.005 0.000 1.135 196 T CB -0.424 68.442 68.868 -0.005 0.000 0.869 196 T HN 0.303 nan 8.240 nan 0.000 0.466 197 A N 2.726 125.534 122.820 -0.019 0.000 1.855 197 A HA -0.110 4.211 4.320 0.002 0.000 0.215 197 A C 2.192 179.769 177.584 -0.012 0.000 1.191 197 A CA 1.769 53.767 52.037 -0.065 0.000 0.613 197 A CB -0.545 18.335 19.000 -0.200 0.000 0.829 197 A HN 0.657 nan 8.150 nan 0.000 0.442 198 K N -0.356 120.087 120.400 0.071 0.000 2.286 198 K HA -0.078 4.243 4.320 0.002 0.000 0.203 198 K C 1.698 178.321 176.600 0.038 0.000 1.045 198 K CA 1.591 57.933 56.287 0.090 0.000 0.935 198 K CB -0.615 31.969 32.500 0.141 0.000 0.737 198 K HN 0.315 nan 8.250 nan 0.000 0.460 199 G N 1.346 110.157 108.800 0.019 0.000 2.404 199 G HA2 -0.085 3.876 3.960 0.002 0.000 0.213 199 G HA3 -0.085 3.876 3.960 0.002 0.000 0.213 199 G C 0.561 175.455 174.900 -0.009 0.000 1.189 199 G CA 0.225 45.325 45.100 -0.000 0.000 0.796 199 G HN 0.326 nan 8.290 nan 0.000 0.532 200 M N 0.889 120.479 119.600 -0.017 0.000 2.080 200 M HA 0.515 4.996 4.480 0.002 0.000 0.350 200 M C 0.328 176.612 176.300 -0.028 0.000 1.173 200 M CA -0.472 54.814 55.300 -0.023 0.000 1.052 200 M CB 1.297 33.880 32.600 -0.028 0.000 1.577 200 M HN 0.169 nan 8.290 nan 0.000 0.455 201 L N 3.896 125.105 121.223 -0.023 0.000 3.271 201 L HA -0.079 4.262 4.340 0.002 0.000 0.429 201 L C -2.304 174.550 176.870 -0.027 0.000 0.724 201 L CA 1.349 56.172 54.840 -0.028 0.000 2.742 201 L CB -1.479 40.557 42.059 -0.038 0.000 0.986 201 L HN 0.696 nan 8.230 nan 0.000 0.656 202 P HA 0.470 nan 4.420 nan 0.000 0.186 202 P C -1.213 176.089 177.300 0.004 0.000 1.881 202 P CA -0.341 62.754 63.100 -0.008 0.000 1.276 202 P CB 0.305 32.008 31.700 0.006 0.000 1.649 203 D N 2.425 122.823 120.400 -0.003 0.000 2.414 203 D HA 0.132 4.773 4.640 0.002 0.000 0.242 203 D C -1.852 174.452 176.300 0.007 0.000 1.129 203 D CA -1.145 52.856 54.000 0.002 0.000 0.885 203 D CB -0.480 40.320 40.800 -0.001 0.000 1.198 203 D HN 0.097 nan 8.370 nan 0.000 0.437 204 P HA -0.246 nan 4.420 nan 0.000 0.017 204 P C -0.375 176.935 177.300 0.016 0.000 0.578 204 P CA 1.447 64.556 63.100 0.015 0.000 1.029 204 P CB -1.397 30.311 31.700 0.012 0.000 1.893 205 K N 0.777 121.189 120.400 0.019 0.000 4.756 205 K HA -0.259 4.062 4.320 0.002 0.000 0.273 205 K C 0.898 177.506 176.600 0.014 0.000 0.695 205 K CA 1.597 57.895 56.287 0.018 0.000 0.712 205 K CB -1.918 30.604 32.500 0.037 0.000 2.076 205 K HN 0.470 nan 8.250 nan 0.000 0.384 206 N N -0.763 117.937 118.700 0.000 0.000 2.294 206 N HA 0.112 4.853 4.740 0.002 0.000 0.186 206 N C 1.366 176.873 175.510 -0.006 0.000 1.107 206 N CA 0.831 53.886 53.050 0.008 0.000 0.884 206 N CB 0.233 38.727 38.487 0.012 0.000 1.030 206 N HN 0.811 nan 8.380 nan 0.000 0.482 207 V N 2.747 122.621 119.914 -0.068 0.000 3.332 207 V HA -0.077 4.044 4.120 0.002 0.000 0.305 207 V C 0.789 176.796 176.094 -0.146 0.000 1.114 207 V CA 0.047 62.213 62.300 -0.223 0.000 1.194 207 V CB -0.192 31.443 31.823 -0.314 0.000 1.027 207 V HN 0.276 nan 8.190 nan 0.000 0.492 208 H N 3.420 122.516 119.070 0.044 0.000 2.948 208 H HA 0.132 4.689 4.556 0.001 0.000 0.351 208 H C 1.214 176.583 175.328 0.068 0.000 1.079 208 H CA 0.307 56.383 56.048 0.047 0.000 1.407 208 H CB 0.312 30.099 29.762 0.041 0.000 1.373 208 H HN 0.627 nan 8.280 nan 0.000 0.605 209 I N 1.083 121.756 120.570 0.171 0.000 2.194 209 I HA -0.315 3.856 4.170 0.002 0.000 0.246 209 I C 2.128 178.357 176.117 0.186 0.000 1.093 209 I CA 1.069 62.454 61.300 0.142 0.000 1.355 209 I CB -0.294 37.765 38.000 0.099 0.000 1.046 209 I HN 0.494 nan 8.210 nan 0.000 0.413 210 I N 1.078 121.763 120.570 0.193 0.000 2.039 210 I HA -0.266 3.905 4.170 0.002 0.000 0.233 210 I C 2.900 179.169 176.117 0.254 0.000 1.040 210 I CA 2.182 63.613 61.300 0.218 0.000 1.308 210 I CB -1.560 36.555 38.000 0.192 0.000 1.035 210 I HN 0.236 nan 8.210 nan 0.000 0.392 211 V N -1.086 118.941 119.914 0.188 0.000 2.453 211 V HA -0.261 3.860 4.120 0.002 0.000 0.252 211 V C 2.584 178.726 176.094 0.080 0.000 1.068 211 V CA 2.360 64.720 62.300 0.100 0.000 1.070 211 V CB -1.404 30.408 31.823 -0.019 0.000 0.664 211 V HN 0.419 nan 8.190 nan 0.000 0.461 212 S N -1.122 114.639 115.700 0.101 0.000 2.423 212 S HA -0.174 4.297 4.470 0.002 0.000 0.231 212 S C 1.447 176.153 174.600 0.178 0.000 1.014 212 S CA 1.392 59.657 58.200 0.109 0.000 0.965 212 S CB -0.530 62.738 63.200 0.113 0.000 0.785 212 S HN 0.890 nan 8.310 nan 0.000 0.495 213 W N 1.550 122.879 121.300 0.047 0.000 2.480 213 W HA 0.163 4.824 4.660 0.001 0.000 0.299 213 W C 2.038 178.581 176.519 0.041 0.000 1.187 213 W CA 0.917 58.300 57.345 0.063 0.000 1.347 213 W CB -0.362 29.146 29.460 0.081 0.000 1.121 213 W HN 0.211 nan 8.180 nan 0.000 0.533 214 M N 0.223 119.922 119.600 0.165 0.000 2.108 214 M HA -0.249 4.232 4.480 0.002 0.000 0.261 214 M C 2.171 178.368 176.300 -0.172 0.000 1.066 214 M CA 1.619 56.899 55.300 -0.033 0.000 1.107 214 M CB -1.076 31.580 32.600 0.092 0.000 1.356 214 M HN 0.069 nan 8.290 nan 0.000 0.406 215 I N 0.957 121.449 120.570 -0.130 0.000 2.226 215 I HA -0.214 3.957 4.170 0.002 0.000 0.245 215 I C 2.328 178.235 176.117 -0.351 0.000 1.100 215 I CA 1.921 63.088 61.300 -0.222 0.000 1.374 215 I CB -0.619 37.270 38.000 -0.184 0.000 1.057 215 I HN 0.214 nan 8.210 nan 0.000 0.413 216 A N 0.414 123.071 122.820 -0.271 0.000 1.930 216 A HA -0.193 4.128 4.320 0.002 0.000 0.217 216 A C 2.073 179.481 177.584 -0.293 0.000 1.175 216 A CA 1.108 53.015 52.037 -0.217 0.000 0.627 216 A CB -0.459 18.517 19.000 -0.039 0.000 0.815 216 A HN 0.543 nan 8.150 nan 0.000 0.443 217 Q N -0.454 119.080 119.800 -0.444 0.000 2.123 217 Q HA -0.089 4.252 4.340 0.002 0.000 0.199 217 Q C 2.155 177.998 176.000 -0.261 0.000 0.966 217 Q CA 1.929 57.475 55.803 -0.428 0.000 0.845 217 Q CB -1.139 27.194 28.738 -0.675 0.000 0.907 217 Q HN 0.643 nan 8.270 nan 0.000 0.439 218 T N 1.027 115.426 114.554 -0.258 0.000 2.746 218 T HA -0.082 4.269 4.350 0.002 0.000 0.267 218 T C 2.069 176.639 174.700 -0.217 0.000 1.039 218 T CA 1.246 63.229 62.100 -0.194 0.000 1.142 218 T CB -0.196 68.560 68.868 -0.187 0.000 0.866 218 T HN 0.031 nan 8.240 nan 0.000 0.444 219 V N 1.502 121.208 119.914 -0.346 0.000 2.407 219 V HA -0.182 3.939 4.120 0.002 0.000 0.248 219 V C 2.759 178.674 176.094 -0.297 0.000 1.055 219 V CA 1.938 63.973 62.300 -0.442 0.000 1.049 219 V CB -1.062 30.282 31.823 -0.799 0.000 0.662 219 V HN 0.528 nan 8.190 nan 0.000 0.455 220 T N 0.282 114.749 114.554 -0.145 0.000 2.737 220 T HA -0.125 4.226 4.350 0.002 0.000 0.265 220 T C 2.082 176.850 174.700 0.115 0.000 1.038 220 T CA 1.585 63.744 62.100 0.098 0.000 1.144 220 T CB -0.391 68.557 68.868 0.134 0.000 0.866 220 T HN 0.567 nan 8.240 nan 0.000 0.434 221 A N 0.978 123.816 122.820 0.030 0.000 1.877 221 A HA -0.058 4.263 4.320 0.002 0.000 0.216 221 A C 2.580 180.221 177.584 0.095 0.000 1.186 221 A CA 1.441 53.516 52.037 0.063 0.000 0.620 221 A CB -1.043 17.970 19.000 0.021 0.000 0.822 221 A HN 0.349 nan 8.150 nan 0.000 0.443 222 V N -0.155 119.780 119.914 0.036 0.000 2.343 222 V HA -0.235 3.886 4.120 0.002 0.000 0.247 222 V C 3.047 179.201 176.094 0.101 0.000 1.051 222 V CA 1.924 64.254 62.300 0.049 0.000 1.036 222 V CB -1.235 30.577 31.823 -0.019 0.000 0.654 222 V HN 0.615 nan 8.190 nan 0.000 0.451 223 A N 0.492 123.354 122.820 0.069 0.000 1.933 223 A HA -0.077 4.244 4.320 0.002 0.000 0.218 223 A C 2.386 180.171 177.584 0.334 0.000 1.175 223 A CA 1.869 53.957 52.037 0.085 0.000 0.628 223 A CB -1.085 17.809 19.000 -0.178 0.000 0.814 223 A HN 0.536 nan 8.150 nan 0.000 0.444 224 G N -0.420 108.623 108.800 0.405 0.000 2.408 224 G HA2 -0.075 3.886 3.960 0.002 0.000 0.217 224 G HA3 -0.075 3.886 3.960 0.002 0.000 0.217 224 G C 1.541 176.689 174.900 0.413 0.000 1.150 224 G CA 0.921 46.293 45.100 0.453 0.000 0.776 224 G HN 0.426 nan 8.290 nan 0.000 0.542 225 L N 0.187 121.613 121.223 0.338 0.000 2.044 225 L HA -0.044 4.297 4.340 0.002 0.000 0.205 225 L C 2.984 180.141 176.870 0.477 0.000 1.075 225 L CA 0.401 55.472 54.840 0.385 0.000 0.747 225 L CB -0.443 41.770 42.059 0.256 0.000 0.903 225 L HN 0.063 nan 8.230 nan 0.000 0.435 226 V N -0.239 119.889 119.914 0.356 0.000 2.392 226 V HA -0.266 3.855 4.120 0.002 0.000 0.249 226 V C 2.441 178.758 176.094 0.371 0.000 1.059 226 V CA 2.143 64.644 62.300 0.335 0.000 1.051 226 V CB -0.567 31.393 31.823 0.229 0.000 0.658 226 V HN 0.646 nan 8.190 nan 0.000 0.455 227 S N -2.154 113.762 115.700 0.360 0.000 2.575 227 S HA -0.023 4.448 4.470 0.002 0.000 0.215 227 S C 1.715 176.532 174.600 0.363 0.000 0.966 227 S CA 0.090 58.489 58.200 0.333 0.000 0.911 227 S CB -0.567 62.781 63.200 0.246 0.000 0.780 227 S HN 0.559 nan 8.310 nan 0.000 0.514 228 Y N 3.629 124.061 120.300 0.220 0.000 2.151 228 Y HA -0.041 4.510 4.550 0.003 0.000 0.284 228 Y C -0.994 174.882 175.900 -0.040 0.000 1.166 228 Y CA 1.795 59.947 58.100 0.087 0.000 1.163 228 Y CB -1.432 37.087 38.460 0.097 0.000 0.974 228 Y HN 0.279 nan 8.280 nan 0.000 0.511 229 P HA -0.213 nan 4.420 nan 0.000 0.216 229 P C 1.331 178.443 177.300 -0.314 0.000 1.153 229 P CA 2.013 64.976 63.100 -0.228 0.000 0.858 229 P CB -0.295 31.254 31.700 -0.252 0.000 0.789 230 F N -0.590 119.291 119.950 -0.116 0.000 2.216 230 F HA -0.150 4.378 4.527 0.002 0.000 0.300 230 F C 2.094 177.744 175.800 -0.251 0.000 1.085 230 F CA 1.577 59.501 58.000 -0.126 0.000 1.326 230 F CB -1.243 37.796 39.000 0.065 0.000 1.027 230 F HN -0.032 nan 8.300 nan 0.000 0.497 231 D N -0.641 119.683 120.400 -0.126 0.000 2.149 231 D HA -0.128 4.513 4.640 0.002 0.000 0.201 231 D C 2.093 178.181 176.300 -0.352 0.000 0.972 231 D CA 1.625 55.464 54.000 -0.268 0.000 0.835 231 D CB -0.090 40.464 40.800 -0.409 0.000 0.966 231 D HN 0.076 nan 8.370 nan 0.000 0.476 232 T N -0.464 113.820 114.554 -0.449 0.000 2.708 232 T HA -0.160 4.191 4.350 0.002 0.000 0.266 232 T C 2.074 176.582 174.700 -0.321 0.000 1.037 232 T CA 1.656 63.547 62.100 -0.348 0.000 1.146 232 T CB -0.497 68.219 68.868 -0.254 0.000 0.865 232 T HN 0.211 nan 8.240 nan 0.000 0.435 233 V N 1.511 121.153 119.914 -0.454 0.000 2.515 233 V HA -0.072 4.049 4.120 0.002 0.000 0.250 233 V C 2.388 178.278 176.094 -0.339 0.000 1.058 233 V CA 1.818 63.791 62.300 -0.545 0.000 1.064 233 V CB -0.711 30.497 31.823 -1.024 0.000 0.675 233 V HN 0.347 nan 8.190 nan 0.000 0.461 234 R N 0.054 120.411 120.500 -0.238 0.000 2.082 234 R HA -0.167 4.174 4.340 0.002 0.000 0.234 234 R C 2.619 178.897 176.300 -0.036 0.000 1.136 234 R CA 2.177 58.230 56.100 -0.079 0.000 0.935 234 R CB -0.316 29.959 30.300 -0.042 0.000 0.842 234 R HN 0.465 nan 8.270 nan 0.000 0.430 235 R N 0.208 120.656 120.500 -0.087 0.000 2.096 235 R HA -0.048 4.293 4.340 0.002 0.000 0.235 235 R C 2.221 178.514 176.300 -0.011 0.000 1.127 235 R CA 0.879 56.949 56.100 -0.050 0.000 0.968 235 R CB -0.581 29.666 30.300 -0.088 0.000 0.861 235 R HN 0.255 nan 8.270 nan 0.000 0.440 236 R N 0.374 120.839 120.500 -0.058 0.000 2.120 236 R HA 0.035 4.376 4.340 0.002 0.000 0.234 236 R C 2.140 178.495 176.300 0.090 0.000 1.123 236 R CA 0.948 57.053 56.100 0.007 0.000 0.975 236 R CB -0.284 29.926 30.300 -0.150 0.000 0.866 236 R HN 0.212 nan 8.270 nan 0.000 0.446 237 M N -0.118 119.491 119.600 0.015 0.000 2.175 237 M HA -0.016 4.465 4.480 0.002 0.000 0.264 237 M C 2.244 178.661 176.300 0.196 0.000 1.063 237 M CA 1.352 56.716 55.300 0.106 0.000 1.119 237 M CB -0.663 31.970 32.600 0.054 0.000 1.377 237 M HN 0.092 nan 8.290 nan 0.000 0.415 238 M N -0.665 119.061 119.600 0.210 0.000 2.202 238 M HA -0.195 4.286 4.480 0.002 0.000 0.262 238 M C 1.839 178.316 176.300 0.296 0.000 1.063 238 M CA 1.199 56.705 55.300 0.343 0.000 1.097 238 M CB -0.376 32.379 32.600 0.259 0.000 1.382 238 M HN 0.159 nan 8.290 nan 0.000 0.413 239 M N -0.130 119.578 119.600 0.181 0.000 2.549 239 M HA -0.122 4.359 4.480 0.002 0.000 0.260 239 M C 1.756 178.165 176.300 0.181 0.000 1.076 239 M CA 1.206 56.598 55.300 0.153 0.000 1.090 239 M CB -0.955 31.720 32.600 0.124 0.000 1.418 239 M HN 0.253 nan 8.290 nan 0.000 0.486 240 Q N -0.135 119.792 119.800 0.211 0.000 2.245 240 Q HA 0.106 4.447 4.340 0.002 0.000 0.201 240 Q C 0.528 176.633 176.000 0.175 0.000 0.955 240 Q CA 0.220 56.126 55.803 0.172 0.000 0.870 240 Q CB -0.412 28.437 28.738 0.185 0.000 0.945 240 Q HN 0.370 nan 8.270 nan 0.000 0.461 241 S N 0.004 115.852 115.700 0.247 0.000 2.552 241 S HA 0.286 4.757 4.470 0.002 0.000 0.289 241 S C 1.301 176.047 174.600 0.245 0.000 1.304 241 S CA 0.752 59.099 58.200 0.244 0.000 1.063 241 S CB 0.572 63.981 63.200 0.348 0.000 0.848 241 S HN 0.585 nan 8.310 nan 0.000 0.499 242 G N 2.817 111.723 108.800 0.175 0.000 2.268 242 G HA2 -0.232 3.729 3.960 0.002 0.000 0.240 242 G HA3 -0.232 3.729 3.960 0.002 0.000 0.240 242 G C 0.105 175.060 174.900 0.092 0.000 1.010 242 G CA -0.231 44.963 45.100 0.157 0.000 0.618 242 G HN 0.647 nan 8.290 nan 0.000 0.516 243 R N 0.488 121.036 120.500 0.081 0.000 2.531 243 R HA 0.636 4.977 4.340 0.002 0.000 0.273 243 R C -0.078 176.238 176.300 0.027 0.000 1.070 243 R CA -0.155 55.969 56.100 0.041 0.000 1.112 243 R CB 0.668 30.986 30.300 0.029 0.000 1.049 243 R HN 0.059 nan 8.270 nan 0.000 0.508 244 K N 0.330 120.736 120.400 0.009 0.000 2.444 244 K HA 0.386 4.707 4.320 0.002 0.000 0.252 244 K C 0.406 177.003 176.600 -0.004 0.000 0.993 244 K CA -0.213 56.077 56.287 0.004 0.000 0.847 244 K CB 1.874 34.375 32.500 0.001 0.000 1.340 244 K HN 0.741 nan 8.250 nan 0.000 0.446 245 G N 1.400 110.197 108.800 -0.004 0.000 2.661 245 G HA2 -0.414 3.547 3.960 0.002 0.000 0.327 245 G HA3 -0.414 3.547 3.960 0.002 0.000 0.327 245 G C 0.870 175.763 174.900 -0.012 0.000 1.320 245 G CA 1.200 46.296 45.100 -0.007 0.000 0.997 245 G HN 0.702 nan 8.290 nan 0.000 0.543 246 A N -0.734 122.077 122.820 -0.016 0.000 2.225 246 A HA 0.172 4.493 4.320 0.002 0.000 0.215 246 A C 1.886 179.449 177.584 -0.035 0.000 1.164 246 A CA 2.215 54.238 52.037 -0.023 0.000 0.710 246 A CB -0.435 18.552 19.000 -0.021 0.000 0.780 246 A HN 0.661 nan 8.150 nan 0.000 0.473 247 D N -0.580 119.801 120.400 -0.033 0.000 2.317 247 D HA 0.077 4.718 4.640 0.002 0.000 0.211 247 D C 0.353 176.618 176.300 -0.059 0.000 0.966 247 D CA 0.228 54.202 54.000 -0.044 0.000 0.876 247 D CB -0.108 40.673 40.800 -0.031 0.000 0.927 247 D HN 0.483 nan 8.370 nan 0.000 0.519 248 I N 1.450 121.993 120.570 -0.045 0.000 2.587 248 I HA -0.051 4.120 4.170 0.002 0.000 0.284 248 I C 1.293 177.339 176.117 -0.118 0.000 1.134 248 I CA 0.060 61.330 61.300 -0.050 0.000 1.410 248 I CB 0.992 38.987 38.000 -0.008 0.000 1.392 248 I HN 0.040 nan 8.210 nan 0.000 0.545 249 M N 5.739 125.196 119.600 -0.239 0.000 2.288 249 M HA -0.011 4.470 4.480 0.002 0.000 0.266 249 M C -0.496 175.453 176.300 -0.586 0.000 1.072 249 M CA 1.373 56.368 55.300 -0.507 0.000 1.132 249 M CB 0.066 32.159 32.600 -0.845 0.000 1.386 249 M HN 0.387 nan 8.290 nan 0.000 0.432 250 Y N -0.784 119.535 120.300 0.032 0.000 2.373 250 Y HA 0.258 4.808 4.550 0.000 0.000 0.336 250 Y C 1.204 177.127 175.900 0.040 0.000 0.979 250 Y CA -1.415 56.708 58.100 0.039 0.000 1.080 250 Y CB 0.720 39.202 38.460 0.036 0.000 1.190 250 Y HN 0.034 nan 8.280 nan 0.000 0.446 251 T N -1.329 113.334 114.554 0.181 0.000 3.067 251 T HA 0.490 4.841 4.350 0.002 0.000 0.261 251 T C 0.716 175.486 174.700 0.117 0.000 1.110 251 T CA 0.633 62.803 62.100 0.117 0.000 1.113 251 T CB -0.006 68.912 68.868 0.085 0.000 0.917 251 T HN 0.899 nan 8.240 nan 0.000 0.499 252 G N -0.559 108.328 108.800 0.143 0.000 2.506 252 G HA2 0.420 4.381 3.960 0.002 0.000 0.292 252 G HA3 0.420 4.381 3.960 0.002 0.000 0.292 252 G C 0.278 175.245 174.900 0.111 0.000 1.425 252 G CA -0.028 45.141 45.100 0.115 0.000 0.788 252 G HN -0.108 nan 8.290 nan 0.000 0.490 253 T N 0.312 114.927 114.554 0.102 0.000 2.665 253 T HA -0.158 4.193 4.350 0.002 0.000 0.268 253 T C 2.572 177.408 174.700 0.227 0.000 1.035 253 T CA 2.004 64.163 62.100 0.100 0.000 1.151 253 T CB -0.258 68.706 68.868 0.160 0.000 0.862 253 T HN 0.306 nan 8.240 nan 0.000 0.438 254 V N 1.760 121.825 119.914 0.251 0.000 2.343 254 V HA -0.190 3.931 4.120 0.002 0.000 0.247 254 V C 2.395 178.631 176.094 0.237 0.000 1.051 254 V CA 2.083 64.545 62.300 0.270 0.000 1.036 254 V CB -0.659 31.247 31.823 0.139 0.000 0.654 254 V HN 0.500 nan 8.190 nan 0.000 0.451 255 D N -1.088 119.419 120.400 0.178 0.000 2.178 255 D HA -0.193 4.448 4.640 0.002 0.000 0.201 255 D C 2.174 178.596 176.300 0.204 0.000 0.980 255 D CA 1.535 55.647 54.000 0.186 0.000 0.842 255 D CB -0.323 40.586 40.800 0.183 0.000 0.948 255 D HN 0.452 nan 8.370 nan 0.000 0.472 256 C N -0.750 118.592 119.300 0.070 0.000 2.436 256 C HA -0.088 4.373 4.460 0.002 0.000 0.277 256 C C 2.436 177.359 174.990 -0.112 0.000 1.241 256 C CA 0.738 59.563 59.018 -0.323 0.000 1.721 256 C CB -1.775 25.582 27.740 -0.638 0.000 2.043 256 C HN 0.594 nan 8.230 nan 0.000 0.472 257 W N 0.888 122.170 121.300 -0.029 0.000 2.318 257 W HA -0.144 4.517 4.660 0.001 0.000 0.313 257 W C 2.858 179.485 176.519 0.181 0.000 1.221 257 W CA 1.897 59.309 57.345 0.112 0.000 1.266 257 W CB -0.500 28.949 29.460 -0.019 0.000 1.150 257 W HN 0.301 nan 8.180 nan 0.000 0.496 258 R N -0.051 120.658 120.500 0.348 0.000 2.073 258 R HA -0.144 4.197 4.340 0.002 0.000 0.234 258 R C 2.036 178.458 176.300 0.203 0.000 1.134 258 R CA 1.515 57.760 56.100 0.241 0.000 0.952 258 R CB -0.520 29.885 30.300 0.174 0.000 0.850 258 R HN -0.018 nan 8.270 nan 0.000 0.433 259 K N 0.897 121.423 120.400 0.211 0.000 2.032 259 K HA -0.086 4.235 4.320 0.002 0.000 0.209 259 K C 1.897 178.577 176.600 0.133 0.000 1.048 259 K CA 1.368 57.787 56.287 0.220 0.000 0.927 259 K CB -0.244 32.514 32.500 0.432 0.000 0.712 259 K HN 0.090 nan 8.250 nan 0.000 0.441 260 I N 0.105 120.696 120.570 0.036 0.000 2.163 260 I HA -0.325 3.846 4.170 0.002 0.000 0.243 260 I C 2.244 178.230 176.117 -0.218 0.000 1.085 260 I CA 1.357 62.510 61.300 -0.245 0.000 1.347 260 I CB -0.434 37.141 38.000 -0.709 0.000 1.044 260 I HN 0.196 nan 8.210 nan 0.000 0.408 261 A N 0.850 123.686 122.820 0.027 0.000 1.883 261 A HA -0.243 4.078 4.320 0.002 0.000 0.217 261 A C 2.322 179.963 177.584 0.095 0.000 1.186 261 A CA 1.899 54.048 52.037 0.188 0.000 0.624 261 A CB -0.439 18.776 19.000 0.358 0.000 0.822 261 A HN 0.360 nan 8.150 nan 0.000 0.444 262 K N -0.937 119.515 120.400 0.086 0.000 2.098 262 K HA -0.038 4.283 4.320 0.002 0.000 0.203 262 K C 1.276 177.897 176.600 0.035 0.000 1.051 262 K CA 1.168 57.494 56.287 0.065 0.000 0.957 262 K CB -0.067 32.478 32.500 0.076 0.000 0.738 262 K HN 0.349 nan 8.250 nan 0.000 0.447 263 D N 0.627 121.040 120.400 0.021 0.000 2.249 263 D HA -0.059 4.582 4.640 0.002 0.000 0.205 263 D C 1.159 177.422 176.300 -0.061 0.000 0.962 263 D CA 1.113 55.115 54.000 0.004 0.000 0.860 263 D CB 0.392 41.219 40.800 0.044 0.000 0.955 263 D HN 0.292 nan 8.370 nan 0.000 0.505 264 E N -0.476 119.649 120.200 -0.124 0.000 2.453 264 E HA 0.378 4.729 4.350 0.002 0.000 0.211 264 E C 0.674 177.219 176.600 -0.091 0.000 0.897 264 E CA 0.132 56.432 56.400 -0.167 0.000 1.063 264 E CB 1.668 31.169 29.700 -0.331 0.000 1.080 264 E HN 0.108 nan 8.360 nan 0.000 0.512 265 G N 1.769 110.539 108.800 -0.049 0.000 2.650 265 G HA2 -0.144 3.817 3.960 0.002 0.000 0.686 265 G HA3 -0.144 3.817 3.960 0.002 0.000 0.686 265 G C -2.550 172.397 174.900 0.079 0.000 1.205 265 G CA -0.844 44.272 45.100 0.026 0.000 0.781 265 G HN -0.164 nan 8.290 nan 0.000 0.648 266 P HA -0.019 nan 4.420 nan 0.000 0.218 266 P C 2.263 179.829 177.300 0.443 0.000 1.148 266 P CA 3.042 66.376 63.100 0.389 0.000 0.822 266 P CB 0.029 31.900 31.700 0.285 0.000 0.784 267 K N -0.096 120.470 120.400 0.277 0.000 2.211 267 K HA 0.063 4.384 4.320 0.002 0.000 0.203 267 K C 2.140 178.921 176.600 0.302 0.000 1.050 267 K CA 1.490 57.958 56.287 0.302 0.000 0.945 267 K CB -1.753 30.837 32.500 0.150 0.000 0.732 267 K HN 0.180 nan 8.250 nan 0.000 0.451 268 A N 0.020 122.910 122.820 0.116 0.000 2.076 268 A HA 0.076 4.397 4.320 0.002 0.000 0.220 268 A C 2.067 179.616 177.584 -0.058 0.000 1.160 268 A CA 1.283 53.301 52.037 -0.032 0.000 0.653 268 A CB -0.672 18.196 19.000 -0.219 0.000 0.801 268 A HN 0.522 nan 8.150 nan 0.000 0.455 269 F N -1.628 118.358 119.950 0.059 0.000 2.408 269 F HA -0.033 4.495 4.527 0.002 0.000 0.300 269 F C 1.082 176.801 175.800 -0.135 0.000 1.090 269 F CA 0.904 58.831 58.000 -0.122 0.000 1.427 269 F CB -0.307 38.552 39.000 -0.235 0.000 1.070 269 F HN 0.247 nan 8.300 nan 0.000 0.549 270 F N -0.016 120.144 119.950 0.350 0.000 2.639 270 F HA 0.192 4.720 4.527 0.001 0.000 0.300 270 F C 0.718 176.604 175.800 0.144 0.000 1.109 270 F CA -0.541 57.613 58.000 0.257 0.000 1.335 270 F CB -0.550 38.513 39.000 0.105 0.000 1.014 270 F HN -0.365 nan 8.300 nan 0.000 0.537 271 K N 0.616 121.199 120.400 0.305 0.000 2.436 271 K HA 0.295 4.616 4.320 0.002 0.000 0.282 271 K C 1.203 177.959 176.600 0.260 0.000 1.044 271 K CA 0.877 57.292 56.287 0.214 0.000 1.028 271 K CB 0.172 32.755 32.500 0.139 0.000 0.919 271 K HN 0.432 nan 8.250 nan 0.000 0.474 272 G N 2.130 111.035 108.800 0.176 0.000 2.195 272 G HA2 -0.373 3.588 3.960 0.002 0.000 0.246 272 G HA3 -0.373 3.588 3.960 0.002 0.000 0.246 272 G C 1.015 175.934 174.900 0.032 0.000 0.984 272 G CA 0.302 45.501 45.100 0.166 0.000 0.633 272 G HN 0.679 nan 8.290 nan 0.000 0.525 273 A N 0.051 122.705 122.820 -0.277 0.000 1.940 273 A HA 0.013 4.335 4.320 0.002 0.000 0.219 273 A C 2.052 179.575 177.584 -0.101 0.000 1.176 273 A CA 2.117 53.733 52.037 -0.701 0.000 0.631 273 A CB -0.815 17.808 19.000 -0.629 0.000 0.814 273 A HN 1.092 nan 8.150 nan 0.000 0.446 274 W N 0.915 122.130 121.300 -0.142 0.000 2.379 274 W HA -0.160 4.503 4.660 0.005 0.000 0.307 274 W C 2.107 178.597 176.519 -0.048 0.000 1.200 274 W CA 1.395 58.694 57.345 -0.076 0.000 1.297 274 W CB -0.133 29.297 29.460 -0.050 0.000 1.140 274 W HN 0.391 nan 8.180 nan 0.000 0.507 275 S N 0.778 116.433 115.700 -0.075 0.000 2.370 275 S HA -0.300 4.171 4.470 0.002 0.000 0.226 275 S C 1.372 175.864 174.600 -0.180 0.000 1.033 275 S CA 1.973 60.062 58.200 -0.184 0.000 1.011 275 S CB -0.732 62.440 63.200 -0.047 0.000 0.852 275 S HN 0.376 nan 8.310 nan 0.000 0.457 276 N N 1.139 119.796 118.700 -0.072 0.000 2.166 276 N HA -0.076 4.665 4.740 0.002 0.000 0.186 276 N C 1.469 176.936 175.510 -0.071 0.000 1.019 276 N CA 1.141 54.189 53.050 -0.002 0.000 0.856 276 N CB -0.343 38.245 38.487 0.168 0.000 0.993 276 N HN 0.184 nan 8.380 nan 0.000 0.426 277 V N 0.923 120.751 119.914 -0.145 0.000 2.295 277 V HA -0.214 3.907 4.120 0.002 0.000 0.246 277 V C 2.305 178.216 176.094 -0.304 0.000 1.049 277 V CA 1.391 63.582 62.300 -0.181 0.000 1.024 277 V CB -0.575 31.133 31.823 -0.191 0.000 0.648 277 V HN 0.350 nan 8.190 nan 0.000 0.447 278 L N -0.458 120.460 121.223 -0.509 0.000 2.017 278 L HA -0.165 4.176 4.340 0.002 0.000 0.208 278 L C 2.808 179.548 176.870 -0.217 0.000 1.073 278 L CA 1.626 56.206 54.840 -0.432 0.000 0.745 278 L CB -0.819 40.918 42.059 -0.536 0.000 0.894 278 L HN 0.269 nan 8.230 nan 0.000 0.432 279 R N 0.983 121.378 120.500 -0.175 0.000 2.083 279 R HA -0.160 4.181 4.340 0.002 0.000 0.237 279 R C 2.135 178.408 176.300 -0.044 0.000 1.137 279 R CA 1.987 58.029 56.100 -0.096 0.000 0.951 279 R CB -0.933 29.321 30.300 -0.078 0.000 0.851 279 R HN 0.394 nan 8.270 nan 0.000 0.434 280 G N 0.734 109.511 108.800 -0.038 0.000 2.418 280 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 280 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 280 G C 1.698 176.607 174.900 0.015 0.000 1.158 280 G CA 0.929 46.031 45.100 0.003 0.000 0.771 280 G HN 0.294 nan 8.290 nan 0.000 0.545 281 M N 0.606 120.194 119.600 -0.020 0.000 2.077 281 M HA 0.027 4.508 4.480 0.002 0.000 0.261 281 M C 2.918 179.321 176.300 0.172 0.000 1.070 281 M CA 1.503 56.818 55.300 0.025 0.000 1.125 281 M CB -0.575 32.005 32.600 -0.034 0.000 1.339 281 M HN 0.279 nan 8.290 nan 0.000 0.409 282 G N -0.141 108.723 108.800 0.106 0.000 2.422 282 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 282 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 282 G C 1.489 176.519 174.900 0.217 0.000 1.146 282 G CA 1.013 46.221 45.100 0.180 0.000 0.769 282 G HN 0.572 nan 8.290 nan 0.000 0.547 283 G N 1.133 110.014 108.800 0.134 0.000 2.421 283 G HA2 0.020 3.981 3.960 0.002 0.000 0.216 283 G HA3 0.020 3.981 3.960 0.002 0.000 0.216 283 G C 2.047 177.051 174.900 0.173 0.000 1.171 283 G CA 1.545 46.712 45.100 0.113 0.000 0.775 283 G HN 0.639 nan 8.290 nan 0.000 0.543 284 A N 0.063 123.029 122.820 0.244 0.000 1.969 284 A HA 0.124 4.445 4.320 0.002 0.000 0.218 284 A C 2.144 180.050 177.584 0.536 0.000 1.169 284 A CA 1.459 53.712 52.037 0.361 0.000 0.635 284 A CB -0.476 18.720 19.000 0.326 0.000 0.810 284 A HN 0.392 nan 8.150 nan 0.000 0.445 285 F N 0.554 120.744 119.950 0.399 0.000 2.234 285 F HA -0.082 4.446 4.527 0.003 0.000 0.299 285 F C 2.067 177.917 175.800 0.084 0.000 1.087 285 F CA 1.501 59.627 58.000 0.210 0.000 1.340 285 F CB -0.146 38.955 39.000 0.169 0.000 1.031 285 F HN 0.022 nan 8.300 nan 0.000 0.500 286 V N 0.320 120.249 119.914 0.025 0.000 2.548 286 V HA -0.250 3.871 4.120 0.002 0.000 0.249 286 V C 2.455 178.525 176.094 -0.040 0.000 1.055 286 V CA 1.492 63.739 62.300 -0.087 0.000 1.065 286 V CB -0.593 31.238 31.823 0.014 0.000 0.681 286 V HN 0.336 nan 8.190 nan 0.000 0.462 287 L N 0.348 121.595 121.223 0.040 0.000 2.027 287 L HA -0.138 4.203 4.340 0.002 0.000 0.206 287 L C 2.598 179.510 176.870 0.071 0.000 1.074 287 L CA 1.772 56.669 54.840 0.094 0.000 0.745 287 L CB -0.616 41.513 42.059 0.117 0.000 0.898 287 L HN 0.428 nan 8.230 nan 0.000 0.433 288 V N -2.650 117.258 119.914 -0.009 0.000 2.358 288 V HA -0.243 3.878 4.120 0.002 0.000 0.246 288 V C 2.360 178.338 176.094 -0.194 0.000 1.047 288 V CA 1.444 63.683 62.300 -0.102 0.000 1.035 288 V CB -0.806 30.892 31.823 -0.209 0.000 0.658 288 V HN 0.306 nan 8.190 nan 0.000 0.452 289 L N -0.524 120.504 121.223 -0.324 0.000 2.083 289 L HA -0.084 4.257 4.340 0.002 0.000 0.209 289 L C 2.437 179.219 176.870 -0.147 0.000 1.083 289 L CA 2.261 56.897 54.840 -0.341 0.000 0.752 289 L CB -0.877 40.871 42.059 -0.519 0.000 0.899 289 L HN 0.530 nan 8.230 nan 0.000 0.433 290 Y N 0.249 120.443 120.300 -0.177 0.000 2.184 290 Y HA -0.179 4.372 4.550 0.002 0.000 0.290 290 Y C 2.060 177.904 175.900 -0.094 0.000 1.129 290 Y CA 1.905 59.935 58.100 -0.117 0.000 1.144 290 Y CB -0.446 37.957 38.460 -0.095 0.000 0.995 290 Y HN 0.276 nan 8.280 nan 0.000 0.513 291 D N 0.048 120.337 120.400 -0.184 0.000 2.309 291 D HA -0.128 4.513 4.640 0.002 0.000 0.212 291 D C 0.723 176.884 176.300 -0.232 0.000 0.968 291 D CA 1.214 55.075 54.000 -0.233 0.000 0.882 291 D CB -0.117 40.648 40.800 -0.059 0.000 0.918 291 D HN 0.263 nan 8.370 nan 0.000 0.503 292 E N -0.094 119.981 120.200 -0.208 0.000 2.698 292 E HA 0.491 4.842 4.350 0.002 0.000 0.242 292 E C -0.364 176.129 176.600 -0.179 0.000 1.243 292 E CA -0.367 55.933 56.400 -0.168 0.000 1.483 292 E CB -0.424 29.192 29.700 -0.141 0.000 1.495 292 E HN 0.197 nan 8.360 nan 0.000 0.440 293 I N 0.000 120.432 120.570 -0.230 0.000 2.984 293 I HA 0.000 4.171 4.170 0.002 0.000 0.288 293 I CA 0.000 61.181 61.300 -0.199 0.000 1.566 293 I CB 0.000 37.898 38.000 -0.169 0.000 1.214 293 I HN 0.000 nan 8.210 nan 0.000 0.494