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 3fyk_1_X DATA FIRST_RESID 45 DATA SEQUENCE QFHVKSGLQI KKNAIIDDYK VTSQVLGLGI NGKVLQIFNK RTQEKFALKM DATA SEQUENCE LQDCPKARRE VELHWRASQC PHIVRIVDVY ENLYAGRKCL LIVMECLDGG DATA SEQUENCE ELFSRIQDRG DQAFTEREAS EIMKSIGEAI QYLHSINIAH RDVKPENLLY DATA SEQUENCE TSKRPNAILK LTDFGFAKET TSXXXXXXXX XXXXXXXXXX XXXXKYDKSC DATA SEQUENCE DMWSLGVIMY ILLCGYPPFY SXXXXXXXXX XXXXXXXGQY EFPNPEWSEV DATA SEQUENCE SEEVKMLIRN LLKTEPTQRM TITEFMNHPW IMQSTKVPQT PLHTSRVLKE DATA SEQUENCE DKERWEDVKE EMTSALATMR 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 175.813 176.000 -0.312 0.000 1.003 45 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 45 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 46 F N 1.844 121.370 119.950 -0.706 0.000 2.653 46 F HA 0.629 5.156 4.527 0.000 0.000 0.327 46 F C -1.827 173.653 175.800 -0.533 0.000 1.195 46 F CA -0.720 56.921 58.000 -0.599 0.000 0.993 46 F CB 1.428 40.290 39.000 -0.231 0.000 1.259 46 F HN 0.140 nan 8.300 nan 0.000 0.478 47 H N 5.194 124.310 119.070 0.076 0.000 2.744 47 H HA 0.664 5.220 4.556 0.000 0.000 0.339 47 H C -0.966 174.393 175.328 0.052 0.000 1.004 47 H CA -1.119 54.997 56.048 0.114 0.000 1.257 47 H CB 1.828 31.613 29.762 0.038 0.000 1.552 47 H HN 0.497 nan 8.280 nan 0.000 0.522 48 V N -0.292 119.773 119.914 0.251 0.000 3.102 48 V HA 0.736 4.856 4.120 0.000 0.000 0.312 48 V C -0.697 175.485 176.094 0.146 0.000 1.135 48 V CA -1.137 61.269 62.300 0.176 0.000 1.022 48 V CB 2.338 34.297 31.823 0.227 0.000 1.056 48 V HN 0.427 nan 8.190 nan 0.000 0.436 49 K N 1.411 121.881 120.400 0.117 0.000 2.259 49 K HA 0.668 4.988 4.320 0.000 0.000 0.252 49 K C -0.061 176.634 176.600 0.157 0.000 0.936 49 K CA -0.140 56.209 56.287 0.102 0.000 0.810 49 K CB 1.874 34.392 32.500 0.029 0.000 1.143 49 K HN 1.131 nan 8.250 nan 0.000 0.427 50 S N 0.449 116.257 115.700 0.181 0.000 2.561 50 S HA 0.172 4.642 4.470 0.000 0.000 0.294 50 S C 0.810 175.635 174.600 0.375 0.000 1.294 50 S CA -0.384 57.953 58.200 0.228 0.000 1.055 50 S CB 0.256 63.587 63.200 0.219 0.000 0.819 50 S HN 0.662 nan 8.310 nan 0.000 0.503 51 G N 1.406 110.365 108.800 0.266 0.000 2.653 51 G HA2 0.367 4.327 3.960 0.000 0.000 0.265 51 G HA3 0.367 4.327 3.960 0.000 0.000 0.265 51 G C -0.101 174.808 174.900 0.014 0.000 1.237 51 G CA -0.904 44.355 45.100 0.265 0.000 0.946 51 G HN 0.817 nan 8.290 nan 0.000 0.522 52 L N 0.070 121.006 121.223 -0.479 0.000 2.426 52 L HA 0.414 4.754 4.340 0.000 0.000 0.271 52 L C -0.887 175.595 176.870 -0.646 0.000 1.169 52 L CA -0.246 53.821 54.840 -1.289 0.000 0.836 52 L CB 1.068 42.345 42.059 -1.304 0.000 1.112 52 L HN 0.597 nan 8.230 nan 0.000 0.465 53 Q N 5.691 125.103 119.800 -0.646 0.000 2.294 53 Q HA 0.445 4.785 4.340 0.000 0.000 0.264 53 Q C -0.932 174.856 176.000 -0.354 0.000 0.992 53 Q CA -0.574 55.002 55.803 -0.377 0.000 0.747 53 Q CB 1.489 30.053 28.738 -0.289 0.000 1.262 53 Q HN 0.458 nan 8.270 nan 0.000 0.452 54 I N 2.310 122.719 120.570 -0.268 0.000 2.260 54 I HA 0.196 4.366 4.170 0.000 0.000 0.297 54 I C 0.248 176.229 176.117 -0.227 0.000 1.143 54 I CA -0.413 60.745 61.300 -0.236 0.000 1.271 54 I CB -0.258 37.647 38.000 -0.159 0.000 1.461 54 I HN 0.567 nan 8.210 nan 0.000 0.530 55 K N 4.722 124.909 120.400 -0.354 0.000 2.448 55 K HA 0.008 4.328 4.320 0.000 0.000 0.278 55 K C 0.960 177.474 176.600 -0.142 0.000 1.009 55 K CA -0.068 56.011 56.287 -0.346 0.000 0.995 55 K CB 1.303 33.338 32.500 -0.775 0.000 0.917 55 K HN 0.236 nan 8.250 nan 0.000 0.481 56 K N 1.498 121.872 120.400 -0.042 0.000 2.308 56 K HA -0.005 4.315 4.320 0.000 0.000 0.197 56 K C 0.175 176.825 176.600 0.084 0.000 1.049 56 K CA 0.482 56.784 56.287 0.025 0.000 0.991 56 K CB -0.373 32.126 32.500 -0.001 0.000 0.836 56 K HN 0.753 nan 8.250 nan 0.000 0.500 57 N N 0.635 119.396 118.700 0.102 0.000 2.416 57 N HA 0.130 4.870 4.740 0.000 0.000 0.246 57 N C -0.281 175.317 175.510 0.148 0.000 1.260 57 N CA 0.003 53.118 53.050 0.108 0.000 0.897 57 N CB 0.484 39.030 38.487 0.098 0.000 1.110 57 N HN -0.003 nan 8.380 nan 0.000 0.439 58 A N 1.889 124.740 122.820 0.052 0.000 2.566 58 A HA -0.017 4.303 4.320 0.000 0.000 0.245 58 A C 1.235 178.762 177.584 -0.095 0.000 1.056 58 A CA -0.374 51.650 52.037 -0.021 0.000 0.757 58 A CB -0.660 18.314 19.000 -0.044 0.000 0.979 58 A HN 0.943 nan 8.150 nan 0.000 0.508 59 I N 2.486 122.880 120.570 -0.294 0.000 2.502 59 I HA -0.224 3.946 4.170 0.000 0.000 0.258 59 I C 1.753 177.716 176.117 -0.257 0.000 1.172 59 I CA 1.179 62.091 61.300 -0.648 0.000 1.430 59 I CB 0.057 37.592 38.000 -0.774 0.000 1.086 59 I HN 0.788 nan 8.210 nan 0.000 0.440 60 I N 0.937 121.413 120.570 -0.157 0.000 2.756 60 I HA -0.238 3.932 4.170 0.000 0.000 0.262 60 I C 1.619 177.708 176.117 -0.048 0.000 1.225 60 I CA 1.409 62.660 61.300 -0.082 0.000 1.472 60 I CB -0.623 37.328 38.000 -0.082 0.000 1.094 60 I HN 0.220 nan 8.210 nan 0.000 0.454 61 D N 0.426 120.798 120.400 -0.046 0.000 2.149 61 D HA -0.117 4.523 4.640 0.000 0.000 0.201 61 D C 1.557 177.830 176.300 -0.046 0.000 0.972 61 D CA 1.197 55.180 54.000 -0.028 0.000 0.835 61 D CB -0.079 40.719 40.800 -0.003 0.000 0.966 61 D HN 0.358 nan 8.370 nan 0.000 0.476 62 D N -1.489 118.877 120.400 -0.057 0.000 2.338 62 D HA 0.037 4.677 4.640 0.000 0.000 0.208 62 D C 0.027 176.087 176.300 -0.401 0.000 0.997 62 D CA 0.423 54.313 54.000 -0.183 0.000 0.880 62 D CB 0.412 41.163 40.800 -0.081 0.000 0.980 62 D HN 0.223 nan 8.370 nan 0.000 0.509 63 Y N 0.038 120.277 120.300 -0.102 0.000 2.570 63 Y HA 0.362 4.912 4.550 0.000 0.000 0.345 63 Y C 0.190 176.072 175.900 -0.030 0.000 1.014 63 Y CA -1.218 56.845 58.100 -0.062 0.000 1.063 63 Y CB 1.784 40.175 38.460 -0.115 0.000 1.272 63 Y HN -0.454 nan 8.280 nan 0.000 0.477 64 K N 1.682 122.210 120.400 0.212 0.000 2.265 64 K HA 0.632 4.952 4.320 0.000 0.000 0.267 64 K C -1.705 175.014 176.600 0.197 0.000 0.994 64 K CA -0.468 55.911 56.287 0.153 0.000 0.860 64 K CB 0.818 33.399 32.500 0.134 0.000 1.099 64 K HN 0.522 nan 8.250 nan 0.000 0.448 65 V N 4.609 124.587 119.914 0.107 0.000 2.432 65 V HA 0.142 4.262 4.120 0.000 0.000 0.275 65 V C 0.923 177.080 176.094 0.106 0.000 1.043 65 V CA -0.582 61.767 62.300 0.083 0.000 0.925 65 V CB 0.881 32.706 31.823 0.004 0.000 0.985 65 V HN 1.046 nan 8.190 nan 0.000 0.466 66 T N 1.698 116.338 114.554 0.143 0.000 3.018 66 T HA 0.273 4.623 4.350 0.000 0.000 0.338 66 T C 0.978 175.729 174.700 0.085 0.000 1.208 66 T CA 0.291 62.474 62.100 0.139 0.000 0.963 66 T CB 1.034 70.023 68.868 0.202 0.000 1.697 66 T HN 0.805 nan 8.240 nan 0.000 0.560 67 S N -2.352 113.396 115.700 0.080 0.000 2.744 67 S HA 0.192 4.662 4.470 0.000 0.000 0.265 67 S C 0.490 175.125 174.600 0.058 0.000 1.065 67 S CA -0.426 57.812 58.200 0.063 0.000 1.191 67 S CB -0.568 62.666 63.200 0.057 0.000 1.150 67 S HN 0.754 nan 8.310 nan 0.000 0.646 68 Q N 2.445 122.287 119.800 0.070 0.000 2.275 68 Q HA 0.227 4.567 4.340 0.000 0.000 0.293 68 Q C -0.557 175.470 176.000 0.046 0.000 1.129 68 Q CA 0.046 55.887 55.803 0.062 0.000 0.971 68 Q CB 0.335 29.123 28.738 0.083 0.000 1.098 68 Q HN 0.376 nan 8.270 nan 0.000 0.386 69 V N 5.711 125.648 119.914 0.038 0.000 3.003 69 V HA 0.091 4.211 4.120 0.000 0.000 0.305 69 V C 0.887 176.997 176.094 0.027 0.000 1.078 69 V CA 0.176 62.494 62.300 0.030 0.000 1.083 69 V CB 1.240 33.081 31.823 0.030 0.000 1.039 69 V HN 0.826 nan 8.190 nan 0.000 0.481 70 L N 2.112 123.348 121.223 0.021 0.000 3.609 70 L HA 0.534 4.874 4.340 0.000 0.000 0.177 70 L C 1.299 178.184 176.870 0.025 0.000 1.172 70 L CA 0.387 55.240 54.840 0.020 0.000 0.849 70 L CB -0.557 41.508 42.059 0.009 0.000 1.539 70 L HN 0.722 nan 8.230 nan 0.000 0.623 71 G N 0.658 109.472 108.800 0.023 0.000 2.539 71 G HA2 0.508 4.468 3.960 0.000 0.000 0.258 71 G HA3 0.508 4.468 3.960 0.000 0.000 0.258 71 G C -0.787 174.128 174.900 0.026 0.000 1.202 71 G CA -0.160 44.957 45.100 0.028 0.000 0.851 71 G HN 0.156 nan 8.290 nan 0.000 0.556 72 L N 1.571 122.809 121.223 0.025 0.000 2.725 72 L HA 0.370 4.710 4.340 0.000 0.000 0.270 72 L C 1.040 177.918 176.870 0.013 0.000 1.422 72 L CA -0.375 54.477 54.840 0.020 0.000 0.770 72 L CB 0.699 42.770 42.059 0.020 0.000 1.081 72 L HN 0.648 nan 8.230 nan 0.000 0.527 73 G N -0.043 108.766 108.800 0.015 0.000 2.588 73 G HA2 0.405 4.365 3.960 0.000 0.000 0.278 73 G HA3 0.405 4.365 3.960 0.000 0.000 0.278 73 G C 1.313 176.213 174.900 0.001 0.000 1.307 73 G CA -0.094 45.009 45.100 0.004 0.000 1.016 73 G HN 0.437 nan 8.290 nan 0.000 0.503 74 I N -0.887 119.675 120.570 -0.015 0.000 3.456 74 I HA -0.299 3.871 4.170 0.000 0.000 0.172 74 I C 0.761 176.890 176.117 0.019 0.000 0.811 74 I CA 1.603 62.900 61.300 -0.005 0.000 1.079 74 I CB -0.836 37.167 38.000 0.005 0.000 0.826 74 I HN 0.287 nan 8.210 nan 0.000 0.317 75 N N 1.875 120.595 118.700 0.033 0.000 2.444 75 N HA 0.371 5.111 4.740 0.000 0.000 0.271 75 N C 0.335 175.860 175.510 0.026 0.000 1.069 75 N CA 0.662 53.730 53.050 0.030 0.000 0.965 75 N CB 1.278 39.788 38.487 0.038 0.000 1.092 75 N HN 0.825 nan 8.380 nan 0.000 0.476 76 G N 2.186 110.996 108.800 0.017 0.000 2.806 76 G HA2 -0.305 3.655 3.960 0.000 0.000 0.236 76 G HA3 -0.305 3.655 3.960 0.000 0.000 0.236 76 G C -0.439 174.473 174.900 0.020 0.000 1.387 76 G CA -0.159 44.951 45.100 0.016 0.000 0.884 76 G HN 0.577 nan 8.290 nan 0.000 0.560 77 K N -1.620 118.793 120.400 0.022 0.000 2.399 77 K HA 0.693 5.013 4.320 0.000 0.000 0.247 77 K C -0.084 176.529 176.600 0.023 0.000 1.036 77 K CA -0.585 55.716 56.287 0.023 0.000 0.977 77 K CB 1.181 33.696 32.500 0.025 0.000 1.272 77 K HN 0.477 nan 8.250 nan 0.000 0.501 78 V N 2.616 122.542 119.914 0.020 0.000 2.325 78 V HA 0.211 4.331 4.120 0.000 0.000 0.280 78 V C -0.872 175.225 176.094 0.006 0.000 1.016 78 V CA -0.907 61.401 62.300 0.012 0.000 0.818 78 V CB 0.686 32.518 31.823 0.015 0.000 1.019 78 V HN 0.440 nan 8.190 nan 0.000 0.434 79 L N 3.278 124.501 121.223 0.000 0.000 2.399 79 L HA 0.463 4.803 4.340 0.000 0.000 0.266 79 L C 0.462 177.314 176.870 -0.029 0.000 1.114 79 L CA 0.187 55.027 54.840 0.000 0.000 0.804 79 L CB 0.782 42.846 42.059 0.009 0.000 1.146 79 L HN 0.701 nan 8.230 nan 0.000 0.451 80 Q N 1.247 121.028 119.800 -0.031 0.000 2.340 80 Q HA 0.532 4.872 4.340 0.000 0.000 0.249 80 Q C -1.190 174.729 176.000 -0.134 0.000 0.957 80 Q CA -0.037 55.698 55.803 -0.113 0.000 0.882 80 Q CB 1.307 29.983 28.738 -0.103 0.000 1.235 80 Q HN 0.557 nan 8.270 nan 0.000 0.439 81 I N 2.005 122.396 120.570 -0.299 0.000 2.841 81 I HA 0.362 4.532 4.170 0.000 0.000 0.298 81 I C -1.738 174.232 176.117 -0.246 0.000 1.304 81 I CA -0.560 60.653 61.300 -0.145 0.000 1.019 81 I CB 1.649 39.593 38.000 -0.094 0.000 1.282 81 I HN 0.554 nan 8.210 nan 0.000 0.432 82 F N 4.609 124.722 119.950 0.273 0.000 2.520 82 F HA 0.436 4.963 4.527 0.000 0.000 0.322 82 F C 0.254 176.262 175.800 0.347 0.000 1.103 82 F CA -0.810 57.385 58.000 0.326 0.000 0.926 82 F CB 1.243 40.348 39.000 0.174 0.000 1.154 82 F HN 0.305 nan 8.300 nan 0.000 0.453 83 N N 3.260 122.248 118.700 0.481 0.000 2.405 83 N HA 0.067 4.807 4.740 0.000 0.000 0.260 83 N C 0.803 176.303 175.510 -0.016 0.000 1.152 83 N CA 0.264 53.307 53.050 -0.012 0.000 0.948 83 N CB 0.720 39.243 38.487 0.061 0.000 1.111 83 N HN 0.656 nan 8.380 nan 0.000 0.485 84 K N 3.028 123.348 120.400 -0.133 0.000 2.015 84 K HA -0.237 4.083 4.320 0.000 0.000 0.216 84 K C 1.787 178.359 176.600 -0.047 0.000 1.052 84 K CA 1.455 57.706 56.287 -0.061 0.000 0.937 84 K CB -0.025 32.423 32.500 -0.087 0.000 0.719 84 K HN 0.534 nan 8.250 nan 0.000 0.446 85 R N 0.482 120.929 120.500 -0.088 0.000 2.147 85 R HA -0.193 4.147 4.340 0.000 0.000 0.225 85 R C 2.545 178.845 176.300 -0.001 0.000 1.120 85 R CA 2.774 58.846 56.100 -0.047 0.000 0.891 85 R CB -0.799 29.462 30.300 -0.066 0.000 0.822 85 R HN 0.445 nan 8.270 nan 0.000 0.433 86 T N -2.202 112.367 114.554 0.025 0.000 2.857 86 T HA -0.078 4.272 4.350 0.000 0.000 0.266 86 T C 0.962 175.725 174.700 0.105 0.000 1.048 86 T CA 1.031 63.176 62.100 0.075 0.000 1.139 86 T CB 0.082 69.025 68.868 0.126 0.000 0.874 86 T HN 0.456 nan 8.240 nan 0.000 0.455 87 Q N 0.166 120.053 119.800 0.144 0.000 2.488 87 Q HA -0.119 4.221 4.340 0.000 0.000 0.260 87 Q C -0.325 175.845 176.000 0.282 0.000 0.842 87 Q CA 0.666 56.583 55.803 0.190 0.000 1.161 87 Q CB -1.756 27.044 28.738 0.102 0.000 1.348 87 Q HN 0.871 nan 8.270 nan 0.000 0.639 88 E N 0.921 121.317 120.200 0.326 0.000 2.250 88 E HA 0.318 4.668 4.350 0.000 0.000 0.265 88 E C 0.232 176.958 176.600 0.211 0.000 1.033 88 E CA -0.736 55.804 56.400 0.233 0.000 0.888 88 E CB 0.676 30.410 29.700 0.057 0.000 1.151 88 E HN 0.037 nan 8.360 nan 0.000 0.412 89 K N 1.860 122.183 120.400 -0.128 0.000 2.185 89 K HA 0.266 4.586 4.320 0.000 0.000 0.271 89 K C -1.251 174.995 176.600 -0.591 0.000 1.013 89 K CA 0.007 56.031 56.287 -0.439 0.000 0.943 89 K CB 0.459 32.675 32.500 -0.475 0.000 0.998 89 K HN 0.323 nan 8.250 nan 0.000 0.468 90 F N -0.498 119.273 119.950 -0.299 0.000 2.629 90 F HA 0.531 5.058 4.527 0.000 0.000 0.316 90 F C -0.335 175.344 175.800 -0.203 0.000 1.081 90 F CA -1.058 56.833 58.000 -0.182 0.000 0.954 90 F CB 2.185 41.104 39.000 -0.135 0.000 1.337 90 F HN 0.693 nan 8.300 nan 0.000 0.474 91 A N 1.634 124.489 122.820 0.059 0.000 2.305 91 A HA 0.749 5.069 4.320 0.000 0.000 0.322 91 A C -1.687 175.876 177.584 -0.035 0.000 1.187 91 A CA -0.478 51.553 52.037 -0.011 0.000 0.825 91 A CB 1.062 20.059 19.000 -0.004 0.000 1.164 91 A HN 0.689 nan 8.150 nan 0.000 0.498 92 L N 2.094 123.285 121.223 -0.053 0.000 2.377 92 L HA 0.545 4.885 4.340 0.000 0.000 0.270 92 L C -0.235 176.615 176.870 -0.032 0.000 0.991 92 L CA -0.229 54.567 54.840 -0.073 0.000 0.851 92 L CB 1.077 43.074 42.059 -0.105 0.000 1.218 92 L HN 0.714 nan 8.230 nan 0.000 0.420 93 K N 4.262 124.649 120.400 -0.023 0.000 2.098 93 K HA 0.660 4.980 4.320 0.000 0.000 0.257 93 K C -0.915 175.690 176.600 0.008 0.000 0.999 93 K CA -0.358 55.931 56.287 0.004 0.000 0.924 93 K CB 0.950 33.459 32.500 0.015 0.000 1.028 93 K HN 0.668 nan 8.250 nan 0.000 0.466 94 M N 4.164 123.781 119.600 0.028 0.000 2.327 94 M HA 0.364 4.844 4.480 0.000 0.000 0.298 94 M C -1.566 174.760 176.300 0.044 0.000 1.065 94 M CA -0.951 54.374 55.300 0.042 0.000 0.916 94 M CB 1.648 34.288 32.600 0.067 0.000 1.630 94 M HN 0.411 nan 8.290 nan 0.000 0.442 95 L N 1.879 123.130 121.223 0.047 0.000 2.354 95 L HA 0.356 4.696 4.340 0.000 0.000 0.264 95 L C 0.720 177.615 176.870 0.041 0.000 1.008 95 L CA -0.074 54.792 54.840 0.043 0.000 0.819 95 L CB 1.895 43.979 42.059 0.043 0.000 1.339 95 L HN 0.761 nan 8.230 nan 0.000 0.420 96 Q N 1.083 120.904 119.800 0.035 0.000 2.181 96 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 96 Q C -0.274 175.744 176.000 0.031 0.000 0.980 96 Q CA 1.608 57.428 55.803 0.029 0.000 0.862 96 Q CB -0.052 28.700 28.738 0.023 0.000 0.905 96 Q HN 0.594 nan 8.270 nan 0.000 0.429 97 D N -1.085 119.333 120.400 0.031 0.000 3.830 97 D HA -0.141 4.499 4.640 0.000 0.000 0.247 97 D C -1.367 174.946 176.300 0.021 0.000 1.073 97 D CA 0.843 54.859 54.000 0.025 0.000 1.116 97 D CB -1.434 39.381 40.800 0.025 0.000 0.909 97 D HN 0.451 nan 8.370 nan 0.000 0.418 98 C N 0.897 120.210 119.300 0.022 0.000 3.080 98 C HA 0.778 5.238 4.460 0.000 0.000 0.307 98 C C -1.020 173.981 174.990 0.019 0.000 1.311 98 C CA -1.519 57.510 59.018 0.018 0.000 1.533 98 C CB 1.223 28.974 27.740 0.020 0.000 1.970 98 C HN 0.215 nan 8.230 nan 0.000 0.467 99 P HA -0.239 nan 4.420 nan 0.000 0.220 99 P C 1.654 178.968 177.300 0.023 0.000 1.155 99 P CA 1.957 65.067 63.100 0.016 0.000 0.880 99 P CB 0.036 31.744 31.700 0.013 0.000 0.790 100 K N -0.686 119.730 120.400 0.027 0.000 1.963 100 K HA -0.170 4.150 4.320 0.000 0.000 0.216 100 K C 2.026 178.656 176.600 0.049 0.000 1.045 100 K CA 1.744 58.053 56.287 0.037 0.000 0.954 100 K CB -0.900 31.623 32.500 0.038 0.000 0.732 100 K HN -0.036 nan 8.250 nan 0.000 0.442 101 A N 1.595 124.447 122.820 0.053 0.000 1.881 101 A HA -0.279 4.041 4.320 0.000 0.000 0.219 101 A C 2.147 179.763 177.584 0.053 0.000 1.215 101 A CA 2.349 54.423 52.037 0.061 0.000 0.648 101 A CB -0.873 18.158 19.000 0.052 0.000 0.832 101 A HN 0.492 nan 8.150 nan 0.000 0.455 102 R N -1.367 119.153 120.500 0.033 0.000 2.276 102 R HA -0.167 4.173 4.340 0.000 0.000 0.243 102 R C 2.296 178.612 176.300 0.026 0.000 1.161 102 R CA 1.810 57.920 56.100 0.017 0.000 1.007 102 R CB -0.162 30.141 30.300 0.006 0.000 0.867 102 R HN 0.640 nan 8.270 nan 0.000 0.472 103 R N -0.608 119.919 120.500 0.046 0.000 2.191 103 R HA 0.045 4.385 4.340 0.000 0.000 0.196 103 R C 1.545 177.901 176.300 0.093 0.000 0.991 103 R CA 0.165 56.301 56.100 0.059 0.000 1.075 103 R CB 0.295 30.625 30.300 0.051 0.000 1.040 103 R HN 0.172 nan 8.270 nan 0.000 0.526 104 E N 0.632 120.894 120.200 0.103 0.000 2.049 104 E HA -0.225 4.125 4.350 0.000 0.000 0.198 104 E C 1.964 178.670 176.600 0.176 0.000 1.007 104 E CA 2.179 58.671 56.400 0.153 0.000 0.809 104 E CB -0.199 29.594 29.700 0.156 0.000 0.749 104 E HN 0.306 nan 8.360 nan 0.000 0.450 105 V N -0.085 119.903 119.914 0.124 0.000 2.358 105 V HA -0.227 3.893 4.120 0.000 0.000 0.246 105 V C 2.309 178.481 176.094 0.130 0.000 1.047 105 V CA 2.148 64.510 62.300 0.103 0.000 1.035 105 V CB -0.811 31.034 31.823 0.036 0.000 0.658 105 V HN 0.195 nan 8.190 nan 0.000 0.452 106 E N 0.527 120.788 120.200 0.101 0.000 2.253 106 E HA -0.256 4.094 4.350 0.000 0.000 0.202 106 E C 1.996 178.721 176.600 0.208 0.000 1.014 106 E CA 2.271 58.743 56.400 0.119 0.000 0.823 106 E CB -0.158 29.588 29.700 0.077 0.000 0.736 106 E HN 0.773 nan 8.360 nan 0.000 0.478 107 L N -1.313 120.032 121.223 0.203 0.000 2.130 107 L HA -0.038 4.302 4.340 0.000 0.000 0.200 107 L C 2.615 179.610 176.870 0.210 0.000 1.075 107 L CA 1.029 56.011 54.840 0.236 0.000 0.768 107 L CB -0.828 41.398 42.059 0.277 0.000 0.933 107 L HN 0.218 nan 8.230 nan 0.000 0.451 108 H N -0.298 118.712 119.070 -0.101 0.000 2.362 108 H HA -0.326 4.230 4.556 0.000 0.000 0.294 108 H C 2.169 177.387 175.328 -0.182 0.000 1.113 108 H CA 2.334 58.029 56.048 -0.588 0.000 1.253 108 H CB -0.081 29.270 29.762 -0.685 0.000 1.363 108 H HN 0.440 nan 8.280 nan 0.000 0.494 109 W N 1.823 123.114 121.300 -0.014 0.000 2.315 109 W HA -0.275 4.385 4.660 0.000 0.000 0.323 109 W C 2.153 178.687 176.519 0.025 0.000 1.233 109 W CA 1.801 59.132 57.345 -0.024 0.000 1.267 109 W CB -0.297 29.152 29.460 -0.019 0.000 1.160 109 W HN 0.247 nan 8.180 nan 0.000 0.474 110 R N 0.183 120.753 120.500 0.116 0.000 2.127 110 R HA -0.154 4.186 4.340 0.000 0.000 0.238 110 R C 2.388 178.704 176.300 0.027 0.000 1.134 110 R CA 1.659 57.777 56.100 0.030 0.000 0.975 110 R CB -0.832 29.568 30.300 0.167 0.000 0.865 110 R HN 0.200 nan 8.270 nan 0.000 0.447 111 A N 0.924 123.773 122.820 0.049 0.000 1.970 111 A HA -0.090 4.230 4.320 0.000 0.000 0.216 111 A C 2.160 179.653 177.584 -0.153 0.000 1.170 111 A CA 1.286 53.343 52.037 0.032 0.000 0.645 111 A CB -0.269 18.820 19.000 0.148 0.000 0.816 111 A HN 0.349 nan 8.150 nan 0.000 0.447 112 S N -0.026 115.581 115.700 -0.155 0.000 2.419 112 S HA -0.200 4.270 4.470 0.000 0.000 0.233 112 S C 1.627 176.079 174.600 -0.248 0.000 1.016 112 S CA 1.088 59.181 58.200 -0.179 0.000 0.974 112 S CB -0.429 62.653 63.200 -0.197 0.000 0.786 112 S HN 0.527 nan 8.310 nan 0.000 0.492 113 Q N 0.565 120.198 119.800 -0.278 0.000 2.585 113 Q HA -0.025 4.315 4.340 0.000 0.000 0.219 113 Q C 0.912 176.775 176.000 -0.228 0.000 0.984 113 Q CA 0.444 56.124 55.803 -0.205 0.000 0.915 113 Q CB -1.039 27.643 28.738 -0.094 0.000 0.967 113 Q HN 0.763 nan 8.270 nan 0.000 0.530 114 C N 0.296 119.330 119.300 -0.444 0.000 2.365 114 C HA 0.390 4.850 4.460 0.000 0.000 0.351 114 C C -1.100 173.728 174.990 -0.271 0.000 1.240 114 C CA -2.106 56.591 59.018 -0.535 0.000 2.062 114 C CB 1.035 28.157 27.740 -1.030 0.000 2.387 114 C HN 0.173 nan 8.230 nan 0.000 0.537 115 P HA -0.160 nan 4.420 nan 0.000 0.205 115 P C 0.775 177.910 177.300 -0.275 0.000 1.181 115 P CA 2.007 64.965 63.100 -0.236 0.000 0.933 115 P CB -0.268 31.282 31.700 -0.251 0.000 0.775 116 H N -1.381 117.625 119.070 -0.106 0.000 2.568 116 H HA 0.142 4.698 4.556 0.000 0.000 0.275 116 H C 0.732 176.004 175.328 -0.093 0.000 1.028 116 H CA 0.091 56.081 56.048 -0.096 0.000 1.173 116 H CB -1.096 28.615 29.762 -0.086 0.000 1.335 116 H HN 0.158 nan 8.280 nan 0.000 0.614 117 I N 0.471 121.012 120.570 -0.048 0.000 2.377 117 I HA 0.069 4.239 4.170 0.000 0.000 0.293 117 I C 0.025 176.129 176.117 -0.021 0.000 0.987 117 I CA -1.026 60.261 61.300 -0.022 0.000 1.185 117 I CB 2.076 40.041 38.000 -0.060 0.000 1.341 117 I HN -0.078 nan 8.210 nan 0.000 0.455 118 V N 7.464 127.408 119.914 0.050 0.000 2.617 118 V HA 0.002 4.122 4.120 0.000 0.000 0.304 118 V C 0.594 176.739 176.094 0.086 0.000 1.040 118 V CA 0.235 62.578 62.300 0.072 0.000 1.149 118 V CB 0.582 32.483 31.823 0.130 0.000 0.914 118 V HN 0.744 nan 8.190 nan 0.000 0.487 119 R N 6.117 126.618 120.500 0.001 0.000 2.265 119 R HA 0.430 4.770 4.340 0.000 0.000 0.314 119 R C -0.302 175.960 176.300 -0.062 0.000 1.053 119 R CA -0.558 55.514 56.100 -0.047 0.000 0.931 119 R CB 0.651 30.922 30.300 -0.049 0.000 1.024 119 R HN 0.783 nan 8.270 nan 0.000 0.457 120 I N 4.195 124.693 120.570 -0.121 0.000 2.581 120 I HA -0.000 4.170 4.170 0.000 0.000 0.288 120 I C 0.717 176.891 176.117 0.094 0.000 1.047 120 I CA -0.014 61.240 61.300 -0.076 0.000 1.374 120 I CB 1.840 39.805 38.000 -0.059 0.000 1.423 120 I HN 0.527 nan 8.210 nan 0.000 0.549 121 V N 3.511 123.490 119.914 0.109 0.000 3.480 121 V HA 0.277 4.397 4.120 0.000 0.000 0.263 121 V C -0.805 175.358 176.094 0.116 0.000 1.442 121 V CA 0.653 63.038 62.300 0.142 0.000 1.053 121 V CB 0.531 32.447 31.823 0.155 0.000 0.846 121 V HN 0.756 nan 8.190 nan 0.000 0.440 122 D N -1.163 119.271 120.400 0.058 0.000 2.787 122 D HA 0.440 5.080 4.640 0.000 0.000 0.215 122 D C -1.447 174.824 176.300 -0.049 0.000 1.246 122 D CA 0.087 54.084 54.000 -0.006 0.000 0.798 122 D CB 2.652 43.540 40.800 0.147 0.000 1.649 122 D HN -0.096 nan 8.370 nan 0.000 0.507 123 V N 2.659 122.447 119.914 -0.209 0.000 2.525 123 V HA 0.501 4.621 4.120 0.000 0.000 0.299 123 V C -1.003 174.939 176.094 -0.253 0.000 1.034 123 V CA -0.693 61.518 62.300 -0.149 0.000 0.863 123 V CB 1.275 32.985 31.823 -0.188 0.000 0.999 123 V HN 0.439 nan 8.190 nan 0.000 0.423 124 Y N 1.628 121.877 120.300 -0.086 0.000 2.429 124 Y HA 0.524 5.074 4.550 0.000 0.000 0.342 124 Y C 0.419 176.287 175.900 -0.053 0.000 1.004 124 Y CA -0.620 57.442 58.100 -0.064 0.000 1.075 124 Y CB 2.127 40.555 38.460 -0.053 0.000 1.214 124 Y HN 0.654 nan 8.280 nan 0.000 0.455 125 E N 3.497 123.752 120.200 0.092 0.000 2.121 125 E HA 0.305 4.655 4.350 0.000 0.000 0.255 125 E C -1.354 175.290 176.600 0.072 0.000 0.906 125 E CA -0.183 56.254 56.400 0.062 0.000 0.745 125 E CB 0.203 29.913 29.700 0.016 0.000 1.155 125 E HN 0.832 nan 8.360 nan 0.000 0.424 126 N N 2.812 121.554 118.700 0.070 0.000 2.741 126 N HA 0.470 5.210 4.740 0.000 0.000 0.310 126 N C -0.908 174.629 175.510 0.044 0.000 1.295 126 N CA -0.808 52.268 53.050 0.042 0.000 0.893 126 N CB 1.300 39.789 38.487 0.003 0.000 1.247 126 N HN 0.271 nan 8.380 nan 0.000 0.596 127 L N 1.606 122.850 121.223 0.035 0.000 2.301 127 L HA 0.332 4.672 4.340 0.000 0.000 0.278 127 L C -0.467 176.463 176.870 0.099 0.000 1.022 127 L CA -0.361 54.517 54.840 0.063 0.000 0.854 127 L CB 0.394 42.479 42.059 0.044 0.000 1.226 127 L HN 0.642 nan 8.230 nan 0.000 0.429 128 Y N 2.358 122.659 120.300 0.002 0.000 3.137 128 Y HA 0.050 4.600 4.550 0.000 0.000 0.486 128 Y C 2.065 177.966 175.900 0.001 0.000 1.249 128 Y CA 0.673 58.772 58.100 -0.001 0.000 1.949 128 Y CB 0.361 38.820 38.460 -0.002 0.000 1.622 128 Y HN 0.613 nan 8.280 nan 0.000 0.721 129 A N 0.375 123.364 122.820 0.282 0.000 1.879 129 A HA -0.333 3.987 4.320 0.000 0.000 0.234 129 A C 1.577 179.214 177.584 0.089 0.000 1.742 129 A CA 2.900 54.967 52.037 0.050 0.000 0.775 129 A CB -1.806 17.131 19.000 -0.107 0.000 0.849 129 A HN 1.117 nan 8.150 nan 0.000 0.487 130 G N -2.894 105.945 108.800 0.064 0.000 5.580 130 G HA2 0.414 4.374 3.960 0.000 0.000 0.197 130 G HA3 0.414 4.374 3.960 0.000 0.000 0.197 130 G C -0.321 174.607 174.900 0.046 0.000 0.741 130 G CA -0.454 44.678 45.100 0.053 0.000 0.692 130 G HN 0.304 nan 8.290 nan 0.000 0.300 131 R N 1.253 121.791 120.500 0.062 0.000 2.388 131 R HA 0.283 4.623 4.340 0.000 0.000 0.314 131 R C -0.260 176.077 176.300 0.060 0.000 0.959 131 R CA -0.908 55.220 56.100 0.048 0.000 0.851 131 R CB 2.008 32.326 30.300 0.030 0.000 1.168 131 R HN 0.273 nan 8.270 nan 0.000 0.472 132 K N 2.840 123.265 120.400 0.043 0.000 2.320 132 K HA -0.062 4.258 4.320 0.000 0.000 0.269 132 K C -0.425 176.203 176.600 0.047 0.000 1.182 132 K CA 0.379 56.691 56.287 0.040 0.000 1.190 132 K CB -0.092 32.424 32.500 0.027 0.000 0.850 132 K HN 0.521 nan 8.250 nan 0.000 0.467 133 C N 3.561 122.898 119.300 0.062 0.000 2.604 133 C HA 0.669 5.129 4.460 0.000 0.000 0.416 133 C C -0.364 174.660 174.990 0.057 0.000 1.566 133 C CA -0.887 58.173 59.018 0.069 0.000 1.812 133 C CB 0.709 28.517 27.740 0.112 0.000 2.028 133 C HN 0.872 nan 8.230 nan 0.000 0.489 134 L N 1.570 122.828 121.223 0.058 0.000 2.620 134 L HA 0.488 4.828 4.340 0.000 0.000 0.261 134 L C -1.785 175.112 176.870 0.044 0.000 0.978 134 L CA -0.125 54.742 54.840 0.045 0.000 0.897 134 L CB 0.726 42.803 42.059 0.031 0.000 1.207 134 L HN 0.497 nan 8.230 nan 0.000 0.425 135 L N 5.872 127.129 121.223 0.057 0.000 2.287 135 L HA 0.553 4.893 4.340 0.000 0.000 0.287 135 L C -0.265 176.632 176.870 0.045 0.000 1.022 135 L CA -0.211 54.650 54.840 0.034 0.000 0.814 135 L CB 1.621 43.677 42.059 -0.005 0.000 1.217 135 L HN 0.382 nan 8.230 nan 0.000 0.420 136 I N 4.585 125.152 120.570 -0.005 0.000 2.404 136 I HA 0.614 4.784 4.170 0.000 0.000 0.293 136 I C -1.049 175.029 176.117 -0.066 0.000 0.992 136 I CA -0.620 60.661 61.300 -0.033 0.000 1.149 136 I CB 2.008 39.971 38.000 -0.061 0.000 1.315 136 I HN 0.280 nan 8.210 nan 0.000 0.446 137 V N 8.273 128.141 119.914 -0.076 0.000 2.448 137 V HA 0.564 4.684 4.120 0.000 0.000 0.295 137 V C 0.269 176.335 176.094 -0.047 0.000 1.025 137 V CA -0.616 61.605 62.300 -0.133 0.000 0.859 137 V CB 1.453 33.086 31.823 -0.317 0.000 0.988 137 V HN 0.872 nan 8.190 nan 0.000 0.431 138 M N 1.991 121.607 119.600 0.026 0.000 2.618 138 M HA 0.683 5.163 4.480 0.000 0.000 0.281 138 M C -0.502 175.905 176.300 0.179 0.000 1.267 138 M CA -0.869 54.476 55.300 0.074 0.000 0.845 138 M CB 2.321 34.892 32.600 -0.049 0.000 1.732 138 M HN 0.722 nan 8.290 nan 0.000 0.461 139 E N 0.965 121.240 120.200 0.125 0.000 2.585 139 E HA 0.197 4.547 4.350 0.000 0.000 0.252 139 E C -0.060 176.504 176.600 -0.060 0.000 0.981 139 E CA -0.535 55.864 56.400 -0.002 0.000 0.943 139 E CB 0.241 29.925 29.700 -0.027 0.000 0.923 139 E HN 0.722 nan 8.360 nan 0.000 0.486 140 C N 5.230 124.433 119.300 -0.162 0.000 2.676 140 C HA 0.302 4.762 4.460 0.000 0.000 0.416 140 C C -0.025 174.910 174.990 -0.092 0.000 1.299 140 C CA -0.502 58.442 59.018 -0.124 0.000 2.048 140 C CB -0.880 26.745 27.740 -0.192 0.000 2.713 140 C HN 0.797 nan 8.230 nan 0.000 0.624 141 L N 5.340 126.537 121.223 -0.045 0.000 2.372 141 L HA 0.382 4.722 4.340 0.000 0.000 0.273 141 L C -0.106 176.766 176.870 0.004 0.000 0.989 141 L CA -0.014 54.817 54.840 -0.015 0.000 0.841 141 L CB 1.363 43.425 42.059 0.005 0.000 1.225 141 L HN 0.670 nan 8.230 nan 0.000 0.414 142 D N 3.218 123.621 120.400 0.006 0.000 3.072 142 D HA 0.168 4.809 4.640 0.000 0.000 0.250 142 D C 1.037 177.363 176.300 0.043 0.000 1.304 142 D CA 0.171 54.180 54.000 0.015 0.000 0.861 142 D CB 1.308 42.107 40.800 -0.002 0.000 1.062 142 D HN 0.841 nan 8.370 nan 0.000 0.481 143 G N -0.466 108.383 108.800 0.082 0.000 2.727 143 G HA2 0.372 4.332 3.960 0.000 0.000 0.207 143 G HA3 0.372 4.332 3.960 0.000 0.000 0.207 143 G C 0.811 175.797 174.900 0.142 0.000 1.060 143 G CA 0.220 45.402 45.100 0.137 0.000 0.814 143 G HN 0.494 nan 8.290 nan 0.000 0.576 144 G N 0.454 109.325 108.800 0.119 0.000 2.722 144 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 144 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 144 G C -0.403 174.589 174.900 0.153 0.000 1.282 144 G CA -0.480 44.688 45.100 0.113 0.000 0.817 144 G HN 0.427 nan 8.290 nan 0.000 0.605 145 E N 1.390 121.669 120.200 0.131 0.000 2.606 145 E HA 0.096 4.446 4.350 0.000 0.000 0.248 145 E C 1.834 178.521 176.600 0.144 0.000 1.005 145 E CA 0.139 56.618 56.400 0.132 0.000 0.946 145 E CB 0.563 30.368 29.700 0.176 0.000 0.928 145 E HN 0.944 nan 8.360 nan 0.000 0.494 146 L N 4.620 125.885 121.223 0.068 0.000 2.324 146 L HA -0.372 3.968 4.340 0.000 0.000 0.237 146 L C 1.342 178.238 176.870 0.043 0.000 1.137 146 L CA 2.123 56.980 54.840 0.029 0.000 0.855 146 L CB -0.795 41.083 42.059 -0.300 0.000 0.961 146 L HN 0.728 nan 8.230 nan 0.000 0.446 147 F N -1.146 118.875 119.950 0.119 0.000 2.206 147 F HA -0.143 4.384 4.527 0.000 0.000 0.298 147 F C 2.752 178.495 175.800 -0.094 0.000 1.090 147 F CA 1.118 59.126 58.000 0.014 0.000 1.323 147 F CB -0.470 38.614 39.000 0.139 0.000 1.028 147 F HN 0.295 nan 8.300 nan 0.000 0.492 148 S N 0.235 116.036 115.700 0.169 0.000 2.528 148 S HA -0.212 4.258 4.470 0.000 0.000 0.244 148 S C 1.933 176.534 174.600 0.001 0.000 0.982 148 S CA 1.102 59.324 58.200 0.037 0.000 0.953 148 S CB -0.426 62.830 63.200 0.094 0.000 0.754 148 S HN 0.414 nan 8.310 nan 0.000 0.529 149 R N -0.220 120.290 120.500 0.017 0.000 2.282 149 R HA 0.243 4.583 4.340 0.000 0.000 0.195 149 R C 1.525 177.781 176.300 -0.074 0.000 0.909 149 R CA 0.431 56.506 56.100 -0.041 0.000 1.039 149 R CB -0.012 30.240 30.300 -0.080 0.000 1.015 149 R HN 0.396 nan 8.270 nan 0.000 0.513 150 I N 1.737 122.261 120.570 -0.076 0.000 2.584 150 I HA -0.141 4.029 4.170 0.000 0.000 0.255 150 I C 1.569 177.608 176.117 -0.129 0.000 1.145 150 I CA 0.989 62.205 61.300 -0.140 0.000 1.462 150 I CB -1.035 36.818 38.000 -0.246 0.000 1.102 150 I HN 0.345 nan 8.210 nan 0.000 0.433 151 Q N 1.172 120.888 119.800 -0.139 0.000 2.282 151 Q HA 0.046 4.386 4.340 0.000 0.000 0.205 151 Q C -0.413 175.527 176.000 -0.101 0.000 0.915 151 Q CA 0.316 56.033 55.803 -0.144 0.000 0.949 151 Q CB -0.126 28.484 28.738 -0.213 0.000 1.035 151 Q HN 0.500 nan 8.270 nan 0.000 0.484 152 D N 0.382 120.735 120.400 -0.078 0.000 2.620 152 D HA 0.124 4.764 4.640 0.000 0.000 0.260 152 D C 0.855 177.127 176.300 -0.046 0.000 1.367 152 D CA -0.304 53.661 54.000 -0.058 0.000 0.805 152 D CB 0.257 41.026 40.800 -0.052 0.000 1.096 152 D HN 0.199 nan 8.370 nan 0.000 0.488 153 R N 1.046 121.522 120.500 -0.041 0.000 2.092 153 R HA -0.011 4.329 4.340 0.000 0.000 0.231 153 R C 1.949 178.239 176.300 -0.016 0.000 1.119 153 R CA 1.313 57.403 56.100 -0.017 0.000 0.970 153 R CB -0.209 30.102 30.300 0.020 0.000 0.864 153 R HN 0.270 nan 8.270 nan 0.000 0.440 154 G N 1.436 110.222 108.800 -0.023 0.000 4.328 154 G HA2 -0.421 3.539 3.960 0.000 0.000 0.222 154 G HA3 -0.421 3.539 3.960 0.000 0.000 0.222 154 G C 0.177 175.066 174.900 -0.017 0.000 1.366 154 G CA 0.843 45.929 45.100 -0.022 0.000 1.115 154 G HN 0.481 nan 8.290 nan 0.000 0.667 155 D N 2.015 122.406 120.400 -0.014 0.000 2.371 155 D HA 0.492 5.132 4.640 0.000 0.000 0.256 155 D C 1.122 177.416 176.300 -0.011 0.000 1.193 155 D CA 0.727 54.719 54.000 -0.014 0.000 0.881 155 D CB 0.201 40.993 40.800 -0.014 0.000 1.143 155 D HN 0.694 nan 8.370 nan 0.000 0.473 156 Q N 0.304 120.094 119.800 -0.017 0.000 1.308 156 Q HA -0.249 4.091 4.340 0.000 0.000 0.337 156 Q C -0.872 175.116 176.000 -0.020 0.000 0.978 156 Q CA 1.346 57.135 55.803 -0.023 0.000 0.716 156 Q CB -1.437 27.287 28.738 -0.024 0.000 4.272 156 Q HN 0.626 nan 8.270 nan 0.000 0.541 157 A N -0.926 121.885 122.820 -0.015 0.000 2.566 157 A HA 0.809 5.129 4.320 0.000 0.000 0.291 157 A C -1.798 175.841 177.584 0.092 0.000 1.278 157 A CA -0.357 51.685 52.037 0.009 0.000 0.711 157 A CB 0.709 19.668 19.000 -0.068 0.000 1.332 157 A HN 0.369 nan 8.150 nan 0.000 0.478 158 F N 0.270 120.177 119.950 -0.072 0.000 2.411 158 F HA 0.675 5.202 4.527 0.000 0.000 0.324 158 F C 0.267 176.048 175.800 -0.031 0.000 1.086 158 F CA 0.026 58.003 58.000 -0.039 0.000 1.028 158 F CB 2.030 41.018 39.000 -0.020 0.000 1.284 158 F HN 0.467 nan 8.300 nan 0.000 0.501 159 T N 2.101 116.253 114.554 -0.670 0.000 2.861 159 T HA 0.172 4.522 4.350 0.000 0.000 0.287 159 T C 0.761 175.318 174.700 -0.238 0.000 1.003 159 T CA -0.578 61.295 62.100 -0.378 0.000 0.977 159 T CB 1.746 70.391 68.868 -0.370 0.000 0.996 159 T HN 0.739 nan 8.240 nan 0.000 0.448 160 E N 1.731 121.924 120.200 -0.011 0.000 2.147 160 E HA -0.254 4.096 4.350 0.000 0.000 0.199 160 E C 2.041 178.735 176.600 0.157 0.000 1.005 160 E CA 1.343 57.849 56.400 0.178 0.000 0.810 160 E CB 0.128 29.952 29.700 0.207 0.000 0.736 160 E HN 0.458 nan 8.360 nan 0.000 0.460 161 R N 0.386 120.872 120.500 -0.024 0.000 2.090 161 R HA -0.082 4.258 4.340 0.000 0.000 0.228 161 R C 2.015 178.200 176.300 -0.191 0.000 1.110 161 R CA 1.409 57.444 56.100 -0.108 0.000 0.973 161 R CB 0.113 30.349 30.300 -0.107 0.000 0.869 161 R HN 0.169 nan 8.270 nan 0.000 0.440 162 E N -0.387 119.618 120.200 -0.325 0.000 2.152 162 E HA -0.132 4.218 4.350 0.000 0.000 0.192 162 E C 1.827 178.373 176.600 -0.089 0.000 0.983 162 E CA 0.896 57.048 56.400 -0.413 0.000 0.818 162 E CB 0.013 29.054 29.700 -1.099 0.000 0.758 162 E HN 0.447 nan 8.360 nan 0.000 0.467 163 A N 1.118 123.982 122.820 0.074 0.000 1.855 163 A HA -0.211 4.109 4.320 0.000 0.000 0.215 163 A C 2.251 179.934 177.584 0.166 0.000 1.191 163 A CA 1.744 54.049 52.037 0.446 0.000 0.613 163 A CB -0.787 18.568 19.000 0.592 0.000 0.829 163 A HN 0.253 nan 8.150 nan 0.000 0.442 164 S N -0.102 115.469 115.700 -0.215 0.000 2.404 164 S HA -0.327 4.143 4.470 0.000 0.000 0.230 164 S C 1.856 176.247 174.600 -0.349 0.000 1.046 164 S CA 2.165 59.850 58.200 -0.857 0.000 1.135 164 S CB -0.679 61.846 63.200 -1.125 0.000 1.056 164 S HN 0.630 nan 8.310 nan 0.000 0.426 165 E N 0.505 120.570 120.200 -0.225 0.000 2.108 165 E HA -0.216 4.134 4.350 0.000 0.000 0.203 165 E C 2.105 178.686 176.600 -0.033 0.000 1.022 165 E CA 1.916 58.252 56.400 -0.107 0.000 0.823 165 E CB -0.457 29.208 29.700 -0.059 0.000 0.744 165 E HN 0.631 nan 8.360 nan 0.000 0.456 166 I N 0.286 120.885 120.570 0.049 0.000 2.072 166 I HA -0.316 3.854 4.170 0.000 0.000 0.235 166 I C 2.527 178.654 176.117 0.017 0.000 1.058 166 I CA 0.857 62.201 61.300 0.073 0.000 1.320 166 I CB -0.334 37.762 38.000 0.161 0.000 1.047 166 I HN 0.173 nan 8.210 nan 0.000 0.397 167 M N 0.717 120.365 119.600 0.079 0.000 2.113 167 M HA -0.304 4.176 4.480 0.000 0.000 0.255 167 M C 2.262 178.616 176.300 0.090 0.000 1.073 167 M CA 1.972 57.352 55.300 0.134 0.000 1.091 167 M CB -1.382 31.419 32.600 0.334 0.000 1.309 167 M HN 0.156 nan 8.290 nan 0.000 0.407 168 K N 0.105 120.518 120.400 0.022 0.000 2.049 168 K HA -0.181 4.139 4.320 0.000 0.000 0.219 168 K C 2.041 178.593 176.600 -0.079 0.000 1.056 168 K CA 2.642 58.928 56.287 -0.002 0.000 0.946 168 K CB -0.673 31.764 32.500 -0.105 0.000 0.723 168 K HN 0.236 nan 8.250 nan 0.000 0.453 169 S N 0.243 115.831 115.700 -0.187 0.000 2.365 169 S HA -0.161 4.309 4.470 0.000 0.000 0.221 169 S C 1.904 176.286 174.600 -0.364 0.000 1.037 169 S CA 1.834 59.760 58.200 -0.457 0.000 1.060 169 S CB -0.516 62.425 63.200 -0.432 0.000 0.974 169 S HN 0.397 nan 8.310 nan 0.000 0.427 170 I N 1.456 121.895 120.570 -0.220 0.000 2.185 170 I HA -0.256 3.914 4.170 0.000 0.000 0.246 170 I C 2.629 178.618 176.117 -0.213 0.000 1.088 170 I CA 1.270 62.457 61.300 -0.188 0.000 1.347 170 I CB -1.262 36.646 38.000 -0.153 0.000 1.041 170 I HN 0.394 nan 8.210 nan 0.000 0.415 171 G N 0.790 109.467 108.800 -0.205 0.000 2.553 171 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 171 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 171 G C 1.434 176.230 174.900 -0.174 0.000 1.195 171 G CA 1.093 46.033 45.100 -0.267 0.000 0.779 171 G HN 0.473 nan 8.290 nan 0.000 0.577 172 E N 0.799 120.926 120.200 -0.121 0.000 2.068 172 E HA -0.295 4.055 4.350 0.000 0.000 0.207 172 E C 2.970 179.549 176.600 -0.035 0.000 1.032 172 E CA 1.192 57.553 56.400 -0.066 0.000 0.839 172 E CB -0.497 29.137 29.700 -0.111 0.000 0.758 172 E HN 0.404 nan 8.360 nan 0.000 0.457 173 A N 1.860 124.639 122.820 -0.069 0.000 1.884 173 A HA -0.249 4.071 4.320 0.000 0.000 0.219 173 A C 2.239 179.809 177.584 -0.023 0.000 1.197 173 A CA 1.934 53.960 52.037 -0.018 0.000 0.637 173 A CB -0.746 18.237 19.000 -0.027 0.000 0.827 173 A HN 0.181 nan 8.150 nan 0.000 0.450 174 I N -0.235 120.252 120.570 -0.137 0.000 2.163 174 I HA -0.304 3.866 4.170 0.000 0.000 0.243 174 I C 2.614 178.522 176.117 -0.348 0.000 1.085 174 I CA 2.062 63.188 61.300 -0.290 0.000 1.347 174 I CB -1.715 36.007 38.000 -0.463 0.000 1.044 174 I HN 0.619 nan 8.210 nan 0.000 0.408 175 Q N 0.540 120.210 119.800 -0.217 0.000 1.943 175 Q HA -0.315 4.025 4.340 0.000 0.000 0.213 175 Q C 2.445 178.479 176.000 0.057 0.000 1.017 175 Q CA 2.575 58.328 55.803 -0.083 0.000 0.874 175 Q CB -0.607 28.133 28.738 0.003 0.000 0.960 175 Q HN 0.435 nan 8.270 nan 0.000 0.417 176 Y N 0.390 120.681 120.300 -0.016 0.000 2.003 176 Y HA -0.407 4.143 4.550 0.000 0.000 0.261 176 Y C 2.055 177.990 175.900 0.059 0.000 1.211 176 Y CA 2.406 60.521 58.100 0.026 0.000 1.098 176 Y CB -0.484 37.993 38.460 0.029 0.000 0.925 176 Y HN 0.234 nan 8.280 nan 0.000 0.498 177 L N -1.073 120.356 121.223 0.342 0.000 1.971 177 L HA -0.342 3.998 4.340 0.000 0.000 0.215 177 L C 2.471 179.502 176.870 0.269 0.000 1.072 177 L CA 2.063 57.079 54.840 0.294 0.000 0.758 177 L CB -1.072 41.132 42.059 0.242 0.000 0.889 177 L HN 0.407 nan 8.230 nan 0.000 0.433 178 H N -0.618 118.486 119.070 0.057 0.000 2.289 178 H HA -0.181 4.375 4.556 0.000 0.000 0.296 178 H C 2.486 177.824 175.328 0.016 0.000 1.091 178 H CA 1.451 57.514 56.048 0.025 0.000 1.274 178 H CB -0.175 29.600 29.762 0.022 0.000 1.364 178 H HN 0.451 nan 8.280 nan 0.000 0.490 179 S N 1.244 117.031 115.700 0.146 0.000 2.571 179 S HA -0.107 4.363 4.470 0.000 0.000 0.245 179 S C 1.512 176.103 174.600 -0.015 0.000 0.976 179 S CA 1.220 59.439 58.200 0.032 0.000 0.954 179 S CB -0.892 62.285 63.200 -0.040 0.000 0.756 179 S HN 0.581 nan 8.310 nan 0.000 0.535 180 I N -3.564 117.020 120.570 0.023 0.000 3.817 180 I HA 0.468 4.638 4.170 0.000 0.000 0.325 180 I C -0.342 175.804 176.117 0.048 0.000 1.550 180 I CA -0.678 60.633 61.300 0.018 0.000 1.100 180 I CB -0.235 37.775 38.000 0.017 0.000 1.216 180 I HN -0.048 nan 8.210 nan 0.000 0.481 181 N N 2.039 120.765 118.700 0.044 0.000 2.861 181 N HA -0.098 4.642 4.740 0.000 0.000 0.247 181 N C -0.588 174.923 175.510 0.001 0.000 1.117 181 N CA 0.689 53.746 53.050 0.011 0.000 0.703 181 N CB -1.218 37.278 38.487 0.015 0.000 1.052 181 N HN 0.536 nan 8.380 nan 0.000 0.555 182 I N 0.312 120.901 120.570 0.033 0.000 2.418 182 I HA 0.519 4.689 4.170 0.000 0.000 0.287 182 I C 0.331 176.448 176.117 0.001 0.000 1.008 182 I CA -0.768 60.552 61.300 0.033 0.000 1.104 182 I CB 1.947 40.011 38.000 0.106 0.000 1.264 182 I HN 0.086 nan 8.210 nan 0.000 0.438 183 A N 4.667 127.442 122.820 -0.075 0.000 2.276 183 A HA 0.308 4.628 4.320 0.000 0.000 0.316 183 A C 0.545 178.121 177.584 -0.014 0.000 1.229 183 A CA -0.351 51.638 52.037 -0.080 0.000 0.851 183 A CB 0.388 19.290 19.000 -0.163 0.000 1.165 183 A HN 0.832 nan 8.150 nan 0.000 0.513 184 H N 2.629 121.645 119.070 -0.090 0.000 2.372 184 H HA 0.018 4.574 4.556 0.000 0.000 0.301 184 H C 0.679 175.963 175.328 -0.072 0.000 1.065 184 H CA 1.705 57.632 56.048 -0.201 0.000 1.364 184 H CB 0.054 29.665 29.762 -0.251 0.000 1.406 184 H HN 0.861 nan 8.280 nan 0.000 0.521 185 R N 0.096 120.717 120.500 0.202 0.000 3.875 185 R HA -0.213 4.127 4.340 0.000 0.000 0.321 185 R C -0.746 175.719 176.300 0.275 0.000 1.196 185 R CA 1.112 57.315 56.100 0.171 0.000 0.868 185 R CB -2.013 28.353 30.300 0.109 0.000 1.333 185 R HN 0.434 nan 8.270 nan 0.000 0.522 186 D N -0.971 119.439 120.400 0.016 0.000 3.868 186 D HA 0.083 4.723 4.640 0.000 0.000 0.283 186 D C -0.265 175.719 176.300 -0.526 0.000 1.439 186 D CA -0.125 53.806 54.000 -0.115 0.000 0.760 186 D CB 0.609 41.443 40.800 0.057 0.000 1.335 186 D HN -0.016 nan 8.370 nan 0.000 0.737 187 V N 1.654 121.304 119.914 -0.440 0.000 3.111 187 V HA 0.164 4.284 4.120 0.000 0.000 0.381 187 V C 1.038 177.015 176.094 -0.195 0.000 1.387 187 V CA 0.008 62.063 62.300 -0.408 0.000 1.550 187 V CB -1.050 30.604 31.823 -0.282 0.000 1.305 187 V HN 0.131 nan 8.190 nan 0.000 0.494 188 K N 2.488 122.793 120.400 -0.158 0.000 2.187 188 K HA 0.186 4.506 4.320 0.000 0.000 0.247 188 K C -1.339 175.230 176.600 -0.052 0.000 1.019 188 K CA -1.214 55.029 56.287 -0.074 0.000 0.893 188 K CB 0.340 32.798 32.500 -0.070 0.000 1.025 188 K HN 0.075 nan 8.250 nan 0.000 0.500 189 P HA 0.004 nan 4.420 nan 0.000 0.249 189 P C -0.217 177.125 177.300 0.069 0.000 1.229 189 P CA 0.768 63.897 63.100 0.047 0.000 0.788 189 P CB 0.373 32.267 31.700 0.323 0.000 1.072 190 E N 0.132 120.358 120.200 0.043 0.000 2.112 190 E HA -0.043 4.307 4.350 0.000 0.000 0.190 190 E C 1.435 178.049 176.600 0.022 0.000 0.979 190 E CA 0.680 57.112 56.400 0.053 0.000 0.814 190 E CB -0.745 28.971 29.700 0.027 0.000 0.762 190 E HN 0.141 nan 8.360 nan 0.000 0.460 191 N N 0.520 119.214 118.700 -0.010 0.000 2.567 191 N HA 0.030 4.770 4.740 0.000 0.000 0.195 191 N C -0.641 174.863 175.510 -0.011 0.000 1.242 191 N CA 0.488 53.539 53.050 0.002 0.000 0.884 191 N CB 0.139 38.623 38.487 -0.004 0.000 1.007 191 N HN 0.162 nan 8.380 nan 0.000 0.450 192 L N 0.800 121.996 121.223 -0.044 0.000 2.333 192 L HA 0.540 4.880 4.340 0.000 0.000 0.280 192 L C -0.556 176.261 176.870 -0.087 0.000 1.004 192 L CA -0.545 54.238 54.840 -0.095 0.000 0.820 192 L CB 1.641 43.600 42.059 -0.167 0.000 1.247 192 L HN -0.234 nan 8.230 nan 0.000 0.416 193 L N 2.144 123.301 121.223 -0.110 0.000 2.415 193 L HA 0.536 4.876 4.340 0.000 0.000 0.256 193 L C -1.207 175.586 176.870 -0.128 0.000 1.010 193 L CA -0.538 54.275 54.840 -0.045 0.000 0.826 193 L CB 2.416 44.484 42.059 0.016 0.000 1.405 193 L HN 0.268 nan 8.230 nan 0.000 0.410 194 Y N -0.769 119.531 120.300 -0.001 0.000 2.376 194 Y HA 0.237 4.787 4.550 0.000 0.000 0.325 194 Y C 1.552 177.445 175.900 -0.013 0.000 1.199 194 Y CA 0.066 58.164 58.100 -0.004 0.000 1.206 194 Y CB 1.852 40.309 38.460 -0.003 0.000 1.229 194 Y HN 0.780 nan 8.280 nan 0.000 0.480 195 T N -2.080 112.564 114.554 0.150 0.000 2.643 195 T HA -0.080 4.270 4.350 0.000 0.000 0.264 195 T C 0.775 175.508 174.700 0.056 0.000 1.045 195 T CA 1.395 63.532 62.100 0.061 0.000 1.155 195 T CB -0.456 68.429 68.868 0.029 0.000 0.863 195 T HN 0.577 nan 8.240 nan 0.000 0.420 196 S N -0.083 115.661 115.700 0.073 0.000 2.874 196 S HA 0.605 5.075 4.470 0.000 0.000 0.318 196 S C 0.119 174.726 174.600 0.011 0.000 1.109 196 S CA -1.118 57.099 58.200 0.029 0.000 0.878 196 S CB 1.923 65.127 63.200 0.007 0.000 1.307 196 S HN 0.207 nan 8.310 nan 0.000 0.592 197 K N 0.347 120.736 120.400 -0.019 0.000 2.358 197 K HA 0.214 4.534 4.320 0.000 0.000 0.197 197 K C 0.317 176.874 176.600 -0.072 0.000 1.025 197 K CA -0.243 56.013 56.287 -0.053 0.000 1.104 197 K CB 0.197 32.676 32.500 -0.035 0.000 0.855 197 K HN 0.510 nan 8.250 nan 0.000 0.531 198 R N 0.591 121.060 120.500 -0.051 0.000 2.543 198 R HA 0.121 4.461 4.340 0.000 0.000 0.277 198 R C -2.326 173.928 176.300 -0.077 0.000 1.074 198 R CA -1.418 54.652 56.100 -0.050 0.000 1.076 198 R CB -0.081 30.203 30.300 -0.027 0.000 0.993 198 R HN -0.218 nan 8.270 nan 0.000 0.459 199 P HA -0.095 nan 4.420 nan 0.000 0.230 199 P C 0.552 177.829 177.300 -0.039 0.000 1.158 199 P CA 0.765 63.817 63.100 -0.080 0.000 0.769 199 P CB 0.036 31.704 31.700 -0.054 0.000 0.807 200 N N 0.303 118.991 118.700 -0.020 0.000 2.300 200 N HA -0.041 4.699 4.740 0.000 0.000 0.179 200 N C 0.554 176.085 175.510 0.035 0.000 1.016 200 N CA 0.198 53.252 53.050 0.006 0.000 0.876 200 N CB -0.368 38.120 38.487 0.001 0.000 0.979 200 N HN -0.073 nan 8.380 nan 0.000 0.432 201 A N 1.293 124.130 122.820 0.028 0.000 2.624 201 A HA 0.019 4.339 4.320 0.000 0.000 0.231 201 A C 0.317 178.046 177.584 0.242 0.000 1.034 201 A CA 0.267 52.358 52.037 0.091 0.000 0.754 201 A CB -0.109 18.927 19.000 0.060 0.000 0.953 201 A HN 0.333 nan 8.150 nan 0.000 0.509 202 I N 1.565 122.273 120.570 0.230 0.000 2.822 202 I HA 0.608 4.778 4.170 0.000 0.000 0.312 202 I C -0.399 175.764 176.117 0.076 0.000 1.011 202 I CA -1.016 60.409 61.300 0.208 0.000 1.105 202 I CB 1.770 39.782 38.000 0.021 0.000 1.291 202 I HN 0.659 nan 8.210 nan 0.000 0.474 203 L N 2.978 124.041 121.223 -0.266 0.000 2.333 203 L HA 0.745 5.085 4.340 0.000 0.000 0.269 203 L C -0.933 175.816 176.870 -0.202 0.000 1.010 203 L CA -1.033 53.475 54.840 -0.553 0.000 0.818 203 L CB 0.755 41.992 42.059 -1.371 0.000 1.306 203 L HN 0.550 nan 8.230 nan 0.000 0.430 204 K N 0.962 121.262 120.400 -0.166 0.000 2.409 204 K HA 0.760 5.080 4.320 0.000 0.000 0.252 204 K C -1.575 175.003 176.600 -0.035 0.000 1.036 204 K CA -0.933 55.321 56.287 -0.055 0.000 0.871 204 K CB 2.524 34.999 32.500 -0.040 0.000 1.374 204 K HN 0.592 nan 8.250 nan 0.000 0.459 205 L N 0.724 121.963 121.223 0.027 0.000 2.325 205 L HA 0.568 4.908 4.340 0.000 0.000 0.278 205 L C -0.411 176.555 176.870 0.160 0.000 1.023 205 L CA 0.397 55.278 54.840 0.069 0.000 0.811 205 L CB 1.680 43.787 42.059 0.080 0.000 1.249 205 L HN 0.853 nan 8.230 nan 0.000 0.431 206 T N 0.179 114.848 114.554 0.191 0.000 2.742 206 T HA 0.526 4.876 4.350 0.000 0.000 0.282 206 T C -0.710 174.176 174.700 0.310 0.000 1.025 206 T CA -0.286 61.961 62.100 0.244 0.000 1.020 206 T CB 1.037 70.003 68.868 0.163 0.000 1.317 206 T HN 0.821 nan 8.240 nan 0.000 0.538 207 D N -0.079 120.496 120.400 0.292 0.000 4.201 207 D HA -0.149 4.491 4.640 0.000 0.000 0.238 207 D C -0.825 175.601 176.300 0.210 0.000 1.070 207 D CA 0.256 54.400 54.000 0.239 0.000 1.208 207 D CB -1.156 39.718 40.800 0.123 0.000 0.825 207 D HN 0.488 nan 8.370 nan 0.000 0.404 208 F N 1.123 120.996 119.950 -0.130 0.000 2.713 208 F HA 0.372 4.899 4.527 0.000 0.000 0.294 208 F C 2.196 177.992 175.800 -0.006 0.000 1.152 208 F CA 0.164 58.036 58.000 -0.212 0.000 1.385 208 F CB 0.354 39.231 39.000 -0.205 0.000 0.981 208 F HN 0.389 nan 8.300 nan 0.000 0.514 209 G N -1.004 107.910 108.800 0.191 0.000 2.625 209 G HA2 -0.214 3.746 3.960 0.000 0.000 0.214 209 G HA3 -0.214 3.746 3.960 0.000 0.000 0.214 209 G C 1.247 176.419 174.900 0.454 0.000 1.132 209 G CA 0.686 45.929 45.100 0.237 0.000 0.782 209 G HN 0.295 nan 8.290 nan 0.000 0.538 210 F N 0.228 120.190 119.950 0.021 0.000 2.789 210 F HA 0.539 5.066 4.527 0.000 0.000 0.320 210 F C 1.626 177.411 175.800 -0.025 0.000 1.079 210 F CA -1.099 56.912 58.000 0.017 0.000 1.205 210 F CB -0.140 38.901 39.000 0.068 0.000 1.046 210 F HN 0.135 nan 8.300 nan 0.000 0.586 211 A N 1.298 124.150 122.820 0.054 0.000 2.448 211 A HA 0.372 4.692 4.320 0.000 0.000 0.239 211 A C 0.263 177.840 177.584 -0.011 0.000 1.080 211 A CA 0.292 52.288 52.037 -0.068 0.000 0.779 211 A CB 0.217 19.067 19.000 -0.249 0.000 1.026 211 A HN 0.262 nan 8.150 nan 0.000 0.499 212 K N -0.180 120.200 120.400 -0.032 0.000 2.551 212 K HA 0.295 4.615 4.320 0.000 0.000 0.269 212 K C -1.163 175.418 176.600 -0.032 0.000 0.949 212 K CA -0.492 55.777 56.287 -0.029 0.000 0.849 212 K CB 1.854 34.316 32.500 -0.064 0.000 1.411 212 K HN 0.819 nan 8.250 nan 0.000 0.432 213 E N 1.650 121.841 120.200 -0.014 0.000 2.105 213 E HA 0.051 4.401 4.350 0.000 0.000 0.285 213 E C -0.586 175.989 176.600 -0.042 0.000 1.055 213 E CA -0.299 56.096 56.400 -0.009 0.000 0.843 213 E CB 0.676 30.388 29.700 0.019 0.000 1.067 213 E HN 0.517 nan 8.360 nan 0.000 0.398 214 T N 1.897 116.406 114.554 -0.075 0.000 3.842 214 T HA 0.053 4.403 4.350 0.000 0.000 0.267 214 T C 0.336 175.024 174.700 -0.021 0.000 1.173 214 T CA -0.537 61.499 62.100 -0.106 0.000 1.142 214 T CB 0.323 69.066 68.868 -0.210 0.000 1.191 214 T HN 0.272 nan 8.240 nan 0.000 0.895 215 T N 2.524 117.081 114.554 0.004 0.000 2.897 215 T HA 0.550 4.900 4.350 0.000 0.000 0.278 215 T C 0.389 175.115 174.700 0.044 0.000 0.981 215 T CA 0.178 62.293 62.100 0.025 0.000 0.973 215 T CB 0.483 69.364 68.868 0.022 0.000 1.092 215 T HN 0.893 nan 8.240 nan 0.000 0.543 240 Y N 0.198 120.480 120.300 -0.031 0.000 3.246 240 Y HA 0.477 5.027 4.550 0.000 0.000 0.313 240 Y C 0.633 176.505 175.900 -0.046 0.000 1.468 240 Y CA 0.001 58.080 58.100 -0.035 0.000 0.824 240 Y CB 0.558 39.000 38.460 -0.030 0.000 1.144 240 Y HN 0.020 nan 8.280 nan 0.000 0.790 241 D N -0.938 119.323 120.400 -0.231 0.000 2.912 241 D HA 0.069 4.709 4.640 0.000 0.000 0.170 241 D C -0.246 175.912 176.300 -0.237 0.000 1.484 241 D CA 0.172 53.989 54.000 -0.306 0.000 1.542 241 D CB 0.191 40.698 40.800 -0.488 0.000 1.344 241 D HN 0.367 nan 8.370 nan 0.000 0.222 242 K N 1.477 121.664 120.400 -0.355 0.000 2.620 242 K HA 0.166 4.486 4.320 0.000 0.000 0.234 242 K C 0.307 176.830 176.600 -0.128 0.000 1.194 242 K CA 0.340 56.427 56.287 -0.334 0.000 1.186 242 K CB -0.202 31.822 32.500 -0.792 0.000 1.270 242 K HN -0.085 nan 8.250 nan 0.000 0.235 243 S N -0.633 115.060 115.700 -0.013 0.000 2.663 243 S HA -0.015 4.455 4.470 0.000 0.000 0.247 243 S C 1.800 176.477 174.600 0.128 0.000 1.074 243 S CA -0.157 58.093 58.200 0.084 0.000 0.955 243 S CB -0.130 63.114 63.200 0.073 0.000 0.901 243 S HN 0.649 nan 8.310 nan 0.000 0.505 244 C N 3.160 122.508 119.300 0.081 0.000 2.398 244 C HA -0.132 4.328 4.460 0.000 0.000 0.276 244 C C 2.297 177.397 174.990 0.183 0.000 1.222 244 C CA 0.868 59.959 59.018 0.122 0.000 1.746 244 C CB -1.284 26.486 27.740 0.051 0.000 2.039 244 C HN 0.488 nan 8.230 nan 0.000 0.470 245 D N 0.952 121.430 120.400 0.130 0.000 2.158 245 D HA -0.138 4.502 4.640 0.000 0.000 0.197 245 D C 2.172 178.504 176.300 0.054 0.000 0.995 245 D CA 1.376 55.435 54.000 0.098 0.000 0.846 245 D CB -0.360 40.569 40.800 0.215 0.000 0.941 245 D HN 0.381 nan 8.370 nan 0.000 0.456 246 M N -0.382 119.284 119.600 0.110 0.000 2.074 246 M HA -0.122 4.358 4.480 0.000 0.000 0.259 246 M C 2.205 178.564 176.300 0.097 0.000 1.079 246 M CA 0.934 56.272 55.300 0.063 0.000 1.119 246 M CB -1.760 30.916 32.600 0.127 0.000 1.297 246 M HN 0.336 nan 8.290 nan 0.000 0.416 247 W N 1.875 123.177 121.300 0.002 0.000 2.256 247 W HA -0.373 4.287 4.660 0.000 0.000 0.341 247 W C 2.073 178.583 176.519 -0.015 0.000 1.372 247 W CA 2.822 60.165 57.345 -0.003 0.000 1.342 247 W CB -0.907 28.552 29.460 -0.001 0.000 1.107 247 W HN 0.288 nan 8.180 nan 0.000 0.474 248 S N 1.513 117.227 115.700 0.023 0.000 2.359 248 S HA -0.260 4.210 4.470 0.000 0.000 0.222 248 S C 1.942 176.436 174.600 -0.176 0.000 1.038 248 S CA 2.165 60.303 58.200 -0.103 0.000 1.051 248 S CB -1.121 62.087 63.200 0.013 0.000 0.944 248 S HN 0.381 nan 8.310 nan 0.000 0.433 249 L N 1.286 122.430 121.223 -0.132 0.000 2.034 249 L HA -0.235 4.105 4.340 0.000 0.000 0.217 249 L C 2.771 179.598 176.870 -0.072 0.000 1.077 249 L CA 1.529 56.296 54.840 -0.123 0.000 0.769 249 L CB -1.477 40.437 42.059 -0.241 0.000 0.890 249 L HN 0.478 nan 8.230 nan 0.000 0.435 250 G N -0.337 108.379 108.800 -0.141 0.000 2.587 250 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 250 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 250 G C 1.545 176.299 174.900 -0.243 0.000 1.240 250 G CA 1.222 46.214 45.100 -0.181 0.000 0.794 250 G HN 0.202 nan 8.290 nan 0.000 0.580 251 V N 1.836 121.447 119.914 -0.505 0.000 2.250 251 V HA -0.278 3.842 4.120 0.000 0.000 0.253 251 V C 2.865 178.937 176.094 -0.036 0.000 1.065 251 V CA 1.837 63.909 62.300 -0.380 0.000 1.039 251 V CB -0.571 30.963 31.823 -0.481 0.000 0.647 251 V HN 0.338 nan 8.190 nan 0.000 0.446 252 I N -0.960 119.610 120.570 0.000 0.000 2.194 252 I HA -0.334 3.836 4.170 0.000 0.000 0.246 252 I C 2.413 178.685 176.117 0.259 0.000 1.093 252 I CA 2.194 63.593 61.300 0.166 0.000 1.355 252 I CB -1.030 37.007 38.000 0.061 0.000 1.046 252 I HN 0.374 nan 8.210 nan 0.000 0.413 253 M N -0.745 118.977 119.600 0.204 0.000 2.117 253 M HA -0.275 4.205 4.480 0.000 0.000 0.262 253 M C 2.485 178.964 176.300 0.298 0.000 1.065 253 M CA 1.785 57.252 55.300 0.278 0.000 1.114 253 M CB -0.341 32.417 32.600 0.264 0.000 1.361 253 M HN 0.143 nan 8.290 nan 0.000 0.408 254 Y N 1.006 121.375 120.300 0.115 0.000 2.006 254 Y HA -0.354 4.196 4.550 0.000 0.000 0.266 254 Y C 2.009 177.971 175.900 0.103 0.000 1.133 254 Y CA 2.565 60.754 58.100 0.148 0.000 1.098 254 Y CB -0.412 38.036 38.460 -0.021 0.000 0.969 254 Y HN 0.157 nan 8.280 nan 0.000 0.482 255 I N 0.238 120.876 120.570 0.113 0.000 2.227 255 I HA -0.426 3.744 4.170 0.000 0.000 0.250 255 I C 2.513 178.556 176.117 -0.123 0.000 1.087 255 I CA 1.563 62.805 61.300 -0.096 0.000 1.352 255 I CB -0.660 37.311 38.000 -0.048 0.000 1.043 255 I HN 0.400 nan 8.210 nan 0.000 0.425 256 L N -0.267 121.074 121.223 0.197 0.000 2.046 256 L HA -0.234 4.106 4.340 0.000 0.000 0.208 256 L C 2.452 179.372 176.870 0.083 0.000 1.077 256 L CA 1.235 56.249 54.840 0.289 0.000 0.747 256 L CB -0.191 42.094 42.059 0.378 0.000 0.896 256 L HN 0.301 nan 8.230 nan 0.000 0.432 257 L N -0.879 120.348 121.223 0.006 0.000 2.127 257 L HA -0.130 4.210 4.340 0.000 0.000 0.203 257 L C 2.489 179.080 176.870 -0.465 0.000 1.080 257 L CA 1.440 56.191 54.840 -0.148 0.000 0.768 257 L CB -1.262 40.718 42.059 -0.131 0.000 0.924 257 L HN 0.540 nan 8.230 nan 0.000 0.444 258 C N -2.450 116.443 119.300 -0.678 0.000 3.370 258 C HA 0.705 5.165 4.460 0.000 0.000 0.266 258 C C 1.583 176.182 174.990 -0.652 0.000 1.700 258 C CA 0.445 58.929 59.018 -0.890 0.000 1.602 258 C CB 0.465 27.359 27.740 -1.410 0.000 1.778 258 C HN 0.506 nan 8.230 nan 0.000 0.728 259 G N -0.588 107.757 108.800 -0.760 0.000 3.771 259 G HA2 0.273 4.233 3.960 0.000 0.000 0.221 259 G HA3 0.273 4.233 3.960 0.000 0.000 0.221 259 G C -0.402 174.428 174.900 -0.117 0.000 0.897 259 G CA 0.304 45.184 45.100 -0.367 0.000 1.034 259 G HN 1.157 nan 8.290 nan 0.000 0.720 260 Y N -2.273 118.002 120.300 -0.041 0.000 2.725 260 Y HA 0.888 5.438 4.550 0.000 0.000 0.333 260 Y C -2.959 173.129 175.900 0.313 0.000 1.242 260 Y CA -2.479 55.684 58.100 0.104 0.000 1.059 260 Y CB 0.842 39.361 38.460 0.098 0.000 1.306 260 Y HN 0.060 nan 8.280 nan 0.000 0.454 261 P HA 0.528 nan 4.420 nan 0.000 0.341 261 P C -2.659 174.761 177.300 0.200 0.000 1.255 261 P CA -1.635 61.680 63.100 0.359 0.000 0.790 261 P CB 1.524 33.313 31.700 0.149 0.000 1.437 262 P HA 0.227 nan 4.420 nan 0.000 0.327 262 P C -0.739 176.522 177.300 -0.065 0.000 1.342 262 P CA 0.419 63.420 63.100 -0.164 0.000 0.761 262 P CB 0.072 31.612 31.700 -0.266 0.000 1.675 263 F N -1.280 118.244 119.950 -0.711 0.000 3.773 263 F HA 0.162 4.689 4.527 0.000 0.000 0.453 263 F C -1.067 174.415 175.800 -0.529 0.000 0.840 263 F CA -0.253 57.466 58.000 -0.469 0.000 1.623 263 F CB -0.413 38.465 39.000 -0.204 0.000 2.684 263 F HN 0.223 nan 8.300 nan 0.000 0.794 264 Y N 0.159 120.413 120.300 -0.076 0.000 2.284 264 Y HA 0.752 5.302 4.550 0.000 0.000 0.134 264 Y C 0.429 176.248 175.900 -0.135 0.000 2.010 264 Y CA -0.367 57.687 58.100 -0.076 0.000 1.502 264 Y CB 0.068 38.533 38.460 0.007 0.000 1.305 264 Y HN 0.087 nan 8.280 nan 0.000 0.280 283 Q N 0.863 120.624 119.800 -0.066 0.000 2.296 283 Q HA 0.624 4.964 4.340 0.000 0.000 0.257 283 Q C -1.068 175.054 176.000 0.203 0.000 0.942 283 Q CA -0.860 54.950 55.803 0.011 0.000 0.939 283 Q CB 0.638 29.364 28.738 -0.020 0.000 1.198 283 Q HN 0.678 nan 8.270 nan 0.000 0.429 284 Y N 1.567 121.881 120.300 0.023 0.000 2.376 284 Y HA 0.510 5.060 4.550 0.000 0.000 0.326 284 Y C -0.481 175.204 175.900 -0.357 0.000 0.970 284 Y CA -1.075 56.905 58.100 -0.200 0.000 1.248 284 Y CB 0.648 38.843 38.460 -0.442 0.000 1.117 284 Y HN 0.450 nan 8.280 nan 0.000 0.476 285 E N 2.437 122.547 120.200 -0.149 0.000 2.376 285 E HA 0.303 4.653 4.350 0.000 0.000 0.254 285 E C -1.390 175.043 176.600 -0.278 0.000 1.213 285 E CA -0.590 55.746 56.400 -0.107 0.000 0.945 285 E CB 0.881 30.596 29.700 0.025 0.000 1.057 285 E HN 0.643 nan 8.360 nan 0.000 0.479 286 F N 0.650 120.639 119.950 0.064 0.000 2.660 286 F HA 0.272 4.799 4.527 0.000 0.000 0.352 286 F C -2.214 173.821 175.800 0.392 0.000 1.257 286 F CA -1.994 55.988 58.000 -0.030 0.000 1.200 286 F CB 0.951 39.739 39.000 -0.353 0.000 1.473 286 F HN 0.098 nan 8.300 nan 0.000 0.561 287 P HA -0.016 nan 4.420 nan 0.000 0.268 287 P C 0.383 177.903 177.300 0.367 0.000 1.189 287 P CA 0.579 63.926 63.100 0.412 0.000 0.771 287 P CB 0.814 32.718 31.700 0.340 0.000 0.822 288 N N 3.441 122.263 118.700 0.203 0.000 2.025 288 N HA -0.135 4.605 4.740 0.000 0.000 0.194 288 N C -0.920 174.636 175.510 0.076 0.000 1.044 288 N CA 1.048 54.180 53.050 0.137 0.000 0.851 288 N CB -1.325 37.210 38.487 0.080 0.000 1.036 288 N HN 0.546 nan 8.380 nan 0.000 0.422 289 P HA -0.049 nan 4.420 nan 0.000 0.236 289 P C -0.083 177.108 177.300 -0.180 0.000 1.172 289 P CA 1.400 64.442 63.100 -0.096 0.000 0.759 289 P CB 0.269 31.893 31.700 -0.127 0.000 0.843 290 E N -1.214 118.924 120.200 -0.104 0.000 3.312 290 E HA 0.119 4.469 4.350 0.000 0.000 0.178 290 E C -0.202 176.252 176.600 -0.244 0.000 1.204 290 E CA 0.101 56.339 56.400 -0.270 0.000 1.335 290 E CB -0.660 28.762 29.700 -0.463 0.000 1.680 290 E HN 0.082 nan 8.360 nan 0.000 0.503 291 W N 2.931 124.297 121.300 0.111 0.000 2.605 291 W HA 0.244 4.904 4.660 -0.000 0.000 0.327 291 W C 0.800 177.369 176.519 0.082 0.000 1.332 291 W CA -0.018 57.402 57.345 0.126 0.000 1.403 291 W CB 0.441 30.058 29.460 0.261 0.000 1.452 291 W HN 0.167 nan 8.180 nan 0.000 0.503 292 S N 0.890 116.723 115.700 0.221 0.000 3.906 292 S HA 0.065 4.535 4.470 0.000 0.000 0.188 292 S C 1.212 175.875 174.600 0.105 0.000 1.054 292 S CA -0.055 58.226 58.200 0.135 0.000 1.503 292 S CB 0.053 63.306 63.200 0.087 0.000 1.144 292 S HN 0.469 nan 8.310 nan 0.000 0.833 293 E N 2.227 122.471 120.200 0.074 0.000 2.463 293 E HA 0.102 4.452 4.350 0.000 0.000 0.191 293 E C -0.217 176.415 176.600 0.053 0.000 1.083 293 E CA -0.099 56.333 56.400 0.053 0.000 0.872 293 E CB -0.733 28.991 29.700 0.040 0.000 0.966 293 E HN 0.331 nan 8.360 nan 0.000 0.491 294 V N 3.364 123.327 119.914 0.081 0.000 2.459 294 V HA -0.072 4.048 4.120 0.000 0.000 0.255 294 V C 0.558 176.673 176.094 0.036 0.000 1.015 294 V CA 0.475 62.825 62.300 0.083 0.000 1.163 294 V CB -1.432 30.496 31.823 0.174 0.000 1.109 294 V HN 0.336 nan 8.190 nan 0.000 0.473 295 S N 3.754 119.461 115.700 0.010 0.000 2.817 295 S HA -0.085 4.385 4.470 0.000 0.000 0.333 295 S C 1.100 175.668 174.600 -0.054 0.000 1.227 295 S CA -0.200 57.992 58.200 -0.013 0.000 1.027 295 S CB 0.469 63.670 63.200 0.002 0.000 0.732 295 S HN 0.743 nan 8.310 nan 0.000 0.499 296 E N 1.766 121.930 120.200 -0.059 0.000 2.267 296 E HA -0.226 4.124 4.350 0.000 0.000 0.197 296 E C 1.838 178.382 176.600 -0.093 0.000 0.998 296 E CA 1.236 57.577 56.400 -0.099 0.000 0.830 296 E CB -0.216 29.435 29.700 -0.082 0.000 0.751 296 E HN 1.000 nan 8.360 nan 0.000 0.491 297 E N 0.961 121.132 120.200 -0.049 0.000 2.085 297 E HA -0.173 4.177 4.350 0.000 0.000 0.194 297 E C 2.003 178.544 176.600 -0.099 0.000 0.994 297 E CA 1.437 57.834 56.400 -0.006 0.000 0.801 297 E CB 0.169 29.907 29.700 0.063 0.000 0.743 297 E HN 0.059 nan 8.360 nan 0.000 0.453 298 V N 1.014 120.808 119.914 -0.200 0.000 2.283 298 V HA -0.211 3.909 4.120 0.000 0.000 0.243 298 V C 2.293 178.215 176.094 -0.286 0.000 1.039 298 V CA 2.159 64.225 62.300 -0.390 0.000 1.016 298 V CB -0.472 31.076 31.823 -0.458 0.000 0.650 298 V HN 0.186 nan 8.190 nan 0.000 0.449 299 K N -0.238 120.023 120.400 -0.232 0.000 2.280 299 K HA -0.148 4.172 4.320 0.000 0.000 0.202 299 K C 2.112 178.589 176.600 -0.205 0.000 1.047 299 K CA 1.274 57.385 56.287 -0.294 0.000 0.942 299 K CB -0.255 31.937 32.500 -0.514 0.000 0.739 299 K HN 0.375 nan 8.250 nan 0.000 0.457 300 M N 0.793 120.289 119.600 -0.174 0.000 2.066 300 M HA -0.195 4.285 4.480 0.000 0.000 0.259 300 M C 1.695 177.915 176.300 -0.133 0.000 1.074 300 M CA 1.656 56.882 55.300 -0.123 0.000 1.114 300 M CB -0.427 32.113 32.600 -0.100 0.000 1.306 300 M HN 0.097 nan 8.290 nan 0.000 0.411 301 L N 1.330 122.410 121.223 -0.238 0.000 1.980 301 L HA -0.305 4.035 4.340 0.000 0.000 0.232 301 L C 2.552 179.367 176.870 -0.092 0.000 1.092 301 L CA 2.436 57.133 54.840 -0.239 0.000 0.808 301 L CB -1.531 40.335 42.059 -0.322 0.000 0.908 301 L HN 0.487 nan 8.230 nan 0.000 0.442 302 I N -1.379 119.142 120.570 -0.082 0.000 2.191 302 I HA -0.456 3.714 4.170 0.000 0.000 0.248 302 I C 2.633 178.721 176.117 -0.048 0.000 1.061 302 I CA 1.548 62.817 61.300 -0.051 0.000 1.329 302 I CB -0.589 37.410 38.000 -0.000 0.000 1.024 302 I HN 0.345 nan 8.210 nan 0.000 0.423 303 R N 0.802 121.322 120.500 0.033 0.000 2.127 303 R HA -0.212 4.128 4.340 0.000 0.000 0.228 303 R C 2.150 178.503 176.300 0.089 0.000 1.125 303 R CA 2.423 58.599 56.100 0.127 0.000 0.904 303 R CB -0.907 29.457 30.300 0.107 0.000 0.831 303 R HN 0.424 nan 8.270 nan 0.000 0.431 304 N N 0.067 118.799 118.700 0.053 0.000 2.182 304 N HA -0.224 4.516 4.740 0.000 0.000 0.192 304 N C 1.705 177.271 175.510 0.093 0.000 1.007 304 N CA 1.172 54.262 53.050 0.066 0.000 0.873 304 N CB -0.079 38.432 38.487 0.040 0.000 0.998 304 N HN 0.067 nan 8.380 nan 0.000 0.436 305 L N -0.478 120.789 121.223 0.074 0.000 2.095 305 L HA -0.039 4.301 4.340 0.000 0.000 0.204 305 L C 1.433 178.360 176.870 0.095 0.000 1.080 305 L CA 0.774 55.667 54.840 0.087 0.000 0.759 305 L CB -0.137 41.956 42.059 0.056 0.000 0.914 305 L HN 0.202 nan 8.230 nan 0.000 0.439 306 L N -0.435 120.801 121.223 0.022 0.000 2.554 306 L HA 0.040 4.380 4.340 0.000 0.000 0.226 306 L C 0.737 177.804 176.870 0.328 0.000 1.137 306 L CA 0.387 55.256 54.840 0.047 0.000 0.863 306 L CB -0.972 40.895 42.059 -0.320 0.000 0.985 306 L HN 0.091 nan 8.230 nan 0.000 0.451 307 K N 0.963 121.510 120.400 0.245 0.000 2.397 307 K HA -0.140 4.180 4.320 0.000 0.000 0.263 307 K C 1.536 178.279 176.600 0.238 0.000 1.143 307 K CA 0.733 57.151 56.287 0.219 0.000 1.207 307 K CB -0.211 32.381 32.500 0.153 0.000 0.804 307 K HN 0.348 nan 8.250 nan 0.000 0.494 308 T N -0.702 113.982 114.554 0.217 0.000 3.118 308 T HA -0.106 4.244 4.350 0.000 0.000 0.269 308 T C 0.656 175.380 174.700 0.040 0.000 1.166 308 T CA 0.591 62.767 62.100 0.127 0.000 1.073 308 T CB 0.107 69.026 68.868 0.086 0.000 0.884 308 T HN 0.340 nan 8.240 nan 0.000 0.550 309 E N 1.985 122.227 120.200 0.069 0.000 2.392 309 E HA 0.199 4.549 4.350 0.000 0.000 0.259 309 E C -1.695 174.930 176.600 0.043 0.000 1.108 309 E CA -2.245 54.180 56.400 0.042 0.000 0.916 309 E CB 1.319 31.052 29.700 0.054 0.000 0.989 309 E HN 0.135 nan 8.360 nan 0.000 0.432 310 P HA 0.034 nan 4.420 nan 0.000 0.224 310 P C -0.002 177.338 177.300 0.066 0.000 1.159 310 P CA 0.718 63.842 63.100 0.040 0.000 0.824 310 P CB 0.357 32.072 31.700 0.026 0.000 0.833 311 T N -0.061 114.526 114.554 0.054 0.000 2.816 311 T HA 0.100 4.450 4.350 0.000 0.000 0.282 311 T C 0.616 175.356 174.700 0.066 0.000 0.993 311 T CA -0.114 62.020 62.100 0.057 0.000 0.994 311 T CB 0.353 69.243 68.868 0.037 0.000 1.025 311 T HN -0.079 nan 8.240 nan 0.000 0.529 312 Q N -0.077 119.762 119.800 0.066 0.000 2.315 312 Q HA -0.230 4.110 4.340 0.000 0.000 0.221 312 Q C -0.054 176.002 176.000 0.093 0.000 0.780 312 Q CA 1.109 56.955 55.803 0.072 0.000 1.357 312 Q CB -1.318 27.456 28.738 0.060 0.000 1.766 312 Q HN 0.561 nan 8.270 nan 0.000 0.613 313 R N 0.773 121.337 120.500 0.108 0.000 2.357 313 R HA 0.109 4.449 4.340 0.000 0.000 0.330 313 R C 0.532 176.912 176.300 0.133 0.000 1.102 313 R CA 0.234 56.414 56.100 0.133 0.000 0.974 313 R CB -0.196 30.198 30.300 0.157 0.000 1.002 313 R HN 0.476 nan 8.270 nan 0.000 0.463 314 M N 3.759 123.438 119.600 0.132 0.000 2.356 314 M HA -0.132 4.348 4.480 0.000 0.000 0.467 314 M C 0.415 176.818 176.300 0.173 0.000 1.544 314 M CA 0.913 56.300 55.300 0.145 0.000 0.831 314 M CB 0.158 32.849 32.600 0.152 0.000 2.044 314 M HN 0.640 nan 8.290 nan 0.000 0.522 315 T N 2.732 117.381 114.554 0.158 0.000 2.855 315 T HA 0.022 4.372 4.350 0.000 0.000 0.322 315 T C 0.994 175.815 174.700 0.201 0.000 1.088 315 T CA 0.140 62.342 62.100 0.170 0.000 1.104 315 T CB 0.650 69.608 68.868 0.149 0.000 0.996 315 T HN 0.773 nan 8.240 nan 0.000 0.549 316 I N 1.995 122.674 120.570 0.181 0.000 2.142 316 I HA -0.150 4.020 4.170 0.000 0.000 0.240 316 I C 2.493 178.729 176.117 0.198 0.000 1.078 316 I CA 2.245 63.629 61.300 0.141 0.000 1.343 316 I CB -0.750 37.227 38.000 -0.038 0.000 1.046 316 I HN 0.969 nan 8.210 nan 0.000 0.405 317 T N 0.261 114.907 114.554 0.154 0.000 2.620 317 T HA -0.303 4.047 4.350 0.000 0.000 0.267 317 T C 1.698 176.489 174.700 0.152 0.000 1.044 317 T CA 2.167 64.347 62.100 0.134 0.000 1.161 317 T CB -0.737 68.197 68.868 0.110 0.000 0.862 317 T HN 0.531 nan 8.240 nan 0.000 0.438 318 E N 0.341 120.638 120.200 0.161 0.000 2.012 318 E HA -0.117 4.233 4.350 0.000 0.000 0.197 318 E C 1.903 178.622 176.600 0.198 0.000 1.007 318 E CA 1.319 57.813 56.400 0.157 0.000 0.816 318 E CB -0.404 29.384 29.700 0.147 0.000 0.762 318 E HN 0.486 nan 8.360 nan 0.000 0.451 319 F N 1.150 121.153 119.950 0.089 0.000 2.111 319 F HA -0.327 4.200 4.527 0.000 0.000 0.300 319 F C 2.317 178.188 175.800 0.117 0.000 1.088 319 F CA 1.788 59.846 58.000 0.096 0.000 1.243 319 F CB -0.175 38.866 39.000 0.069 0.000 0.996 319 F HN 0.012 nan 8.300 nan 0.000 0.483 320 M N 0.877 120.700 119.600 0.371 0.000 2.099 320 M HA -0.162 4.318 4.480 0.000 0.000 0.262 320 M C 1.804 178.146 176.300 0.069 0.000 1.067 320 M CA 1.767 57.210 55.300 0.239 0.000 1.124 320 M CB -0.830 31.898 32.600 0.213 0.000 1.353 320 M HN 0.103 nan 8.290 nan 0.000 0.410 321 N N -0.350 118.398 118.700 0.080 0.000 2.137 321 N HA -0.190 4.550 4.740 0.000 0.000 0.190 321 N C 0.560 176.082 175.510 0.020 0.000 1.017 321 N CA 0.846 53.923 53.050 0.045 0.000 0.859 321 N CB -0.728 37.794 38.487 0.058 0.000 1.002 321 N HN 0.455 nan 8.380 nan 0.000 0.428 322 H N 2.020 121.052 119.070 -0.063 0.000 3.070 322 H HA -0.033 4.523 4.556 0.000 0.000 0.313 322 H C -1.510 173.791 175.328 -0.045 0.000 0.997 322 H CA -1.048 54.962 56.048 -0.063 0.000 1.438 322 H CB 0.899 30.597 29.762 -0.106 0.000 1.455 322 H HN 0.033 nan 8.280 nan 0.000 0.575 323 P HA -0.285 nan 4.420 nan 0.000 0.207 323 P C 1.466 178.729 177.300 -0.063 0.000 1.115 323 P CA 1.618 64.549 63.100 -0.281 0.000 0.956 323 P CB -0.497 30.986 31.700 -0.362 0.000 0.774 324 W N 0.348 121.566 121.300 -0.136 0.000 2.238 324 W HA -0.305 4.355 4.660 0.000 0.000 0.346 324 W C 2.152 178.673 176.519 0.003 0.000 1.418 324 W CA 1.912 59.276 57.345 0.031 0.000 1.403 324 W CB -1.291 28.271 29.460 0.169 0.000 1.083 324 W HN -0.148 nan 8.180 nan 0.000 0.474 325 I N 0.768 121.343 120.570 0.008 0.000 2.045 325 I HA -0.326 3.844 4.170 0.000 0.000 0.233 325 I C 2.496 178.514 176.117 -0.165 0.000 1.048 325 I CA 2.610 63.799 61.300 -0.184 0.000 1.313 325 I CB -1.870 36.027 38.000 -0.173 0.000 1.043 325 I HN 0.243 nan 8.210 nan 0.000 0.393 326 M N -0.227 119.319 119.600 -0.090 0.000 2.748 326 M HA -0.063 4.417 4.480 0.000 0.000 0.241 326 M C 1.480 177.728 176.300 -0.086 0.000 1.080 326 M CA 1.146 56.404 55.300 -0.069 0.000 1.068 326 M CB -0.370 32.207 32.600 -0.039 0.000 1.536 326 M HN 0.161 nan 8.290 nan 0.000 0.540 327 Q N 1.443 121.170 119.800 -0.121 0.000 2.096 327 Q HA -0.046 4.294 4.340 0.000 0.000 0.197 327 Q C 1.956 177.878 176.000 -0.129 0.000 0.964 327 Q CA 1.659 57.395 55.803 -0.112 0.000 0.838 327 Q CB -0.155 28.517 28.738 -0.110 0.000 0.906 327 Q HN 0.918 nan 8.270 nan 0.000 0.444 328 S N -0.066 115.519 115.700 -0.193 0.000 4.157 328 S HA -0.264 4.206 4.470 0.000 0.000 0.538 328 S C 0.814 175.316 174.600 -0.165 0.000 1.644 328 S CA 2.194 60.279 58.200 -0.191 0.000 4.016 328 S CB -1.772 61.356 63.200 -0.120 0.000 1.288 328 S HN 0.351 nan 8.310 nan 0.000 0.454 329 T N 2.571 117.061 114.554 -0.107 0.000 3.281 329 T HA 0.679 5.029 4.350 0.000 0.000 0.359 329 T C 0.371 175.034 174.700 -0.061 0.000 1.459 329 T CA -0.309 61.742 62.100 -0.081 0.000 1.114 329 T CB 0.635 69.466 68.868 -0.061 0.000 1.162 329 T HN 0.567 nan 8.240 nan 0.000 0.665 330 K N 0.978 121.343 120.400 -0.058 0.000 2.598 330 K HA 0.139 4.459 4.320 0.000 0.000 0.185 330 K C -0.277 176.325 176.600 0.003 0.000 1.458 330 K CA -0.017 56.255 56.287 -0.026 0.000 1.079 330 K CB 1.149 33.634 32.500 -0.025 0.000 1.253 330 K HN 0.285 nan 8.250 nan 0.000 0.592 331 V N 3.364 123.274 119.914 -0.007 0.000 2.649 331 V HA 0.191 4.311 4.120 0.000 0.000 0.292 331 V C -2.149 173.987 176.094 0.070 0.000 1.055 331 V CA -1.603 60.742 62.300 0.075 0.000 1.023 331 V CB 0.784 32.622 31.823 0.026 0.000 0.992 331 V HN 0.053 nan 8.190 nan 0.000 0.480 332 P HA -0.075 nan 4.420 nan 0.000 0.266 332 P C 0.128 177.454 177.300 0.044 0.000 1.180 332 P CA 0.424 63.566 63.100 0.071 0.000 0.765 332 P CB 0.342 32.096 31.700 0.090 0.000 0.806 333 Q N 0.901 120.707 119.800 0.010 0.000 2.247 333 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 333 Q C -0.402 175.582 176.000 -0.026 0.000 0.896 333 Q CA 0.109 55.898 55.803 -0.022 0.000 0.950 333 Q CB -0.240 28.479 28.738 -0.030 0.000 1.054 333 Q HN 0.475 nan 8.270 nan 0.000 0.482 334 T N 3.765 118.319 114.554 0.000 0.000 2.923 334 T HA 0.027 4.377 4.350 0.000 0.000 0.304 334 T C -2.365 172.316 174.700 -0.031 0.000 1.044 334 T CA -0.658 61.440 62.100 -0.003 0.000 1.141 334 T CB 0.333 69.215 68.868 0.023 0.000 1.023 334 T HN 0.289 nan 8.240 nan 0.000 0.533 335 P HA 0.260 nan 4.420 nan 0.000 0.269 335 P C -0.756 176.494 177.300 -0.084 0.000 1.209 335 P CA -0.187 62.861 63.100 -0.086 0.000 0.776 335 P CB 0.547 32.174 31.700 -0.122 0.000 0.876 336 L N 2.998 124.177 121.223 -0.073 0.000 2.385 336 L HA 0.332 4.672 4.340 0.000 0.000 0.273 336 L C 1.636 178.457 176.870 -0.081 0.000 0.990 336 L CA -0.807 54.016 54.840 -0.029 0.000 0.821 336 L CB 1.829 43.958 42.059 0.116 0.000 1.279 336 L HN 0.472 nan 8.230 nan 0.000 0.412 337 H N 1.000 120.025 119.070 -0.073 0.000 2.547 337 H HA -0.059 4.497 4.556 0.000 0.000 0.272 337 H C 1.292 176.562 175.328 -0.096 0.000 0.989 337 H CA 1.142 57.144 56.048 -0.078 0.000 1.214 337 H CB 0.302 30.006 29.762 -0.097 0.000 1.389 337 H HN 0.732 nan 8.280 nan 0.000 0.577 338 T N 0.730 115.268 114.554 -0.027 0.000 2.649 338 T HA -0.273 4.077 4.350 0.000 0.000 0.268 338 T C 2.455 177.074 174.700 -0.135 0.000 1.036 338 T CA 2.113 64.140 62.100 -0.122 0.000 1.157 338 T CB -0.453 68.322 68.868 -0.156 0.000 0.861 338 T HN 0.548 nan 8.240 nan 0.000 0.445 339 S N 3.115 118.754 115.700 -0.102 0.000 2.365 339 S HA -0.246 4.224 4.470 0.000 0.000 0.221 339 S C 2.105 176.648 174.600 -0.094 0.000 1.037 339 S CA 1.175 59.308 58.200 -0.112 0.000 1.060 339 S CB -0.612 62.554 63.200 -0.056 0.000 0.974 339 S HN 0.565 nan 8.310 nan 0.000 0.427 340 R N 1.092 121.565 120.500 -0.046 0.000 2.096 340 R HA -0.051 4.289 4.340 0.000 0.000 0.240 340 R C 2.425 178.705 176.300 -0.033 0.000 1.139 340 R CA 1.492 57.578 56.100 -0.024 0.000 0.952 340 R CB -1.497 28.819 30.300 0.027 0.000 0.854 340 R HN 0.403 nan 8.270 nan 0.000 0.436 341 V N 2.091 121.988 119.914 -0.028 0.000 2.324 341 V HA -0.256 3.864 4.120 0.000 0.000 0.250 341 V C 2.474 178.521 176.094 -0.079 0.000 1.060 341 V CA 1.822 64.099 62.300 -0.039 0.000 1.042 341 V CB -0.487 31.303 31.823 -0.055 0.000 0.650 341 V HN 0.233 nan 8.190 nan 0.000 0.450 342 L N -0.701 120.432 121.223 -0.151 0.000 2.093 342 L HA -0.163 4.177 4.340 0.000 0.000 0.208 342 L C 2.573 179.328 176.870 -0.191 0.000 1.085 342 L CA 1.623 56.319 54.840 -0.241 0.000 0.755 342 L CB -0.533 41.300 42.059 -0.378 0.000 0.904 342 L HN 0.292 nan 8.230 nan 0.000 0.435 343 K N 0.027 120.343 120.400 -0.139 0.000 2.032 343 K HA -0.129 4.191 4.320 0.000 0.000 0.209 343 K C 0.474 177.034 176.600 -0.066 0.000 1.048 343 K CA 0.770 56.998 56.287 -0.098 0.000 0.927 343 K CB -0.318 32.139 32.500 -0.071 0.000 0.712 343 K HN 0.336 nan 8.250 nan 0.000 0.441 344 E N 2.486 122.656 120.200 -0.050 0.000 2.491 344 E HA -0.097 4.253 4.350 0.000 0.000 0.250 344 E C -0.806 175.779 176.600 -0.024 0.000 1.061 344 E CA 0.111 56.494 56.400 -0.029 0.000 0.942 344 E CB 0.018 29.707 29.700 -0.018 0.000 0.957 344 E HN 0.095 nan 8.360 nan 0.000 0.480 345 D N 2.884 123.276 120.400 -0.013 0.000 3.508 345 D HA -0.191 4.449 4.640 0.000 0.000 0.232 345 D C 0.464 176.771 176.300 0.012 0.000 1.131 345 D CA 0.740 54.745 54.000 0.008 0.000 1.040 345 D CB -0.256 40.559 40.800 0.024 0.000 0.879 345 D HN 0.463 nan 8.370 nan 0.000 0.407 346 K N 1.184 121.578 120.400 -0.011 0.000 2.486 346 K HA -0.066 4.254 4.320 0.000 0.000 0.194 346 K C 1.677 178.329 176.600 0.087 0.000 1.033 346 K CA 0.705 56.978 56.287 -0.024 0.000 1.004 346 K CB 0.220 32.683 32.500 -0.061 0.000 0.798 346 K HN 0.474 nan 8.250 nan 0.000 0.495 347 E N 0.381 120.632 120.200 0.085 0.000 2.122 347 E HA -0.042 4.308 4.350 0.000 0.000 0.190 347 E C 0.376 177.061 176.600 0.143 0.000 0.977 347 E CA 0.176 56.640 56.400 0.106 0.000 0.820 347 E CB 0.363 30.102 29.700 0.065 0.000 0.770 347 E HN 0.039 nan 8.360 nan 0.000 0.462 348 R N 0.629 121.213 120.500 0.140 0.000 4.113 348 R HA -0.040 4.300 4.340 0.000 0.000 0.179 348 R C 0.066 176.549 176.300 0.305 0.000 1.781 348 R CA 0.205 56.405 56.100 0.167 0.000 1.402 348 R CB -0.222 30.150 30.300 0.120 0.000 1.375 348 R HN 0.453 nan 8.270 nan 0.000 0.786 349 W N 0.529 121.841 121.300 0.020 0.000 5.536 349 W HA -0.001 4.659 4.660 0.000 0.000 0.165 349 W C 0.508 177.043 176.519 0.027 0.000 1.879 349 W CA -0.007 57.346 57.345 0.013 0.000 1.983 349 W CB 0.235 29.694 29.460 -0.002 0.000 0.657 349 W HN 0.205 nan 8.180 nan 0.000 1.106 350 E N 1.393 121.634 120.200 0.069 0.000 2.396 350 E HA -0.192 4.158 4.350 0.000 0.000 0.200 350 E C 1.114 177.673 176.600 -0.068 0.000 1.023 350 E CA 1.534 57.910 56.400 -0.041 0.000 0.857 350 E CB 0.066 29.798 29.700 0.054 0.000 0.775 350 E HN 0.277 nan 8.360 nan 0.000 0.525 351 D N 0.148 120.532 120.400 -0.026 0.000 2.084 351 D HA -0.120 4.520 4.640 0.000 0.000 0.199 351 D C 2.193 178.439 176.300 -0.089 0.000 0.981 351 D CA 0.779 54.770 54.000 -0.015 0.000 0.841 351 D CB -0.642 40.198 40.800 0.066 0.000 0.997 351 D HN -0.005 nan 8.370 nan 0.000 0.454 352 V N 2.041 121.867 119.914 -0.146 0.000 2.220 352 V HA -0.349 3.771 4.120 0.000 0.000 0.250 352 V C 2.540 178.437 176.094 -0.327 0.000 1.056 352 V CA 2.561 64.716 62.300 -0.242 0.000 1.016 352 V CB -0.903 30.662 31.823 -0.430 0.000 0.639 352 V HN 0.308 nan 8.190 nan 0.000 0.446 353 K N 0.532 120.607 120.400 -0.541 0.000 2.089 353 K HA -0.319 4.001 4.320 0.000 0.000 0.210 353 K C 2.132 178.615 176.600 -0.195 0.000 1.048 353 K CA 2.563 58.612 56.287 -0.396 0.000 0.926 353 K CB -0.392 31.836 32.500 -0.453 0.000 0.714 353 K HN 0.620 nan 8.250 nan 0.000 0.448 354 E N 0.575 120.684 120.200 -0.152 0.000 2.047 354 E HA -0.189 4.161 4.350 0.000 0.000 0.191 354 E C 1.870 178.429 176.600 -0.068 0.000 0.987 354 E CA 1.294 57.643 56.400 -0.086 0.000 0.799 354 E CB 0.043 29.706 29.700 -0.061 0.000 0.752 354 E HN 0.456 nan 8.360 nan 0.000 0.449 355 E N -0.108 120.046 120.200 -0.076 0.000 2.130 355 E HA -0.236 4.114 4.350 0.000 0.000 0.196 355 E C 2.056 178.643 176.600 -0.022 0.000 0.998 355 E CA 1.181 57.546 56.400 -0.059 0.000 0.806 355 E CB -0.048 29.615 29.700 -0.061 0.000 0.738 355 E HN 0.294 nan 8.360 nan 0.000 0.459 356 M N 0.118 119.698 119.600 -0.034 0.000 2.159 356 M HA -0.113 4.367 4.480 0.000 0.000 0.263 356 M C 2.146 178.463 176.300 0.028 0.000 1.063 356 M CA 1.572 56.880 55.300 0.014 0.000 1.110 356 M CB -0.749 31.834 32.600 -0.029 0.000 1.374 356 M HN 0.098 nan 8.290 nan 0.000 0.411 357 T N -0.361 114.187 114.554 -0.010 0.000 2.857 357 T HA -0.038 4.312 4.350 0.000 0.000 0.266 357 T C 2.018 176.736 174.700 0.030 0.000 1.048 357 T CA 1.399 63.502 62.100 0.005 0.000 1.139 357 T CB -0.147 68.705 68.868 -0.027 0.000 0.874 357 T HN 0.327 nan 8.240 nan 0.000 0.455 358 S N 2.146 117.850 115.700 0.006 0.000 2.363 358 S HA -0.105 4.365 4.470 0.000 0.000 0.218 358 S C 2.679 177.283 174.600 0.006 0.000 1.035 358 S CA 1.141 59.341 58.200 -0.000 0.000 1.043 358 S CB -0.973 62.211 63.200 -0.027 0.000 0.986 358 S HN 0.608 nan 8.310 nan 0.000 0.423 359 A N 1.756 124.587 122.820 0.018 0.000 1.884 359 A HA -0.114 4.206 4.320 0.000 0.000 0.219 359 A C 1.723 179.291 177.584 -0.027 0.000 1.197 359 A CA 1.462 53.506 52.037 0.011 0.000 0.637 359 A CB -0.980 18.103 19.000 0.139 0.000 0.827 359 A HN 0.393 nan 8.150 nan 0.000 0.450 360 L N -3.135 118.114 121.223 0.044 0.000 2.656 360 L HA 0.318 4.658 4.340 0.000 0.000 0.149 360 L C 2.382 179.302 176.870 0.083 0.000 1.500 360 L CA 0.183 55.057 54.840 0.058 0.000 2.484 360 L CB -0.637 41.500 42.059 0.130 0.000 2.776 360 L HN 0.569 nan 8.230 nan 0.000 0.674 361 A N -0.141 122.820 122.820 0.235 0.000 1.293 361 A HA -0.418 3.902 4.320 0.000 0.000 0.306 361 A C 1.955 179.548 177.584 0.015 0.000 3.208 361 A CA 3.624 55.859 52.037 0.330 0.000 1.094 361 A CB -2.687 16.545 19.000 0.387 0.000 1.469 361 A HN 0.826 nan 8.150 nan 0.000 0.722 362 T N -2.740 111.820 114.554 0.010 0.000 2.812 362 T HA 0.132 4.482 4.350 0.000 0.000 0.264 362 T C 1.289 175.942 174.700 -0.078 0.000 1.042 362 T CA 1.427 63.500 62.100 -0.045 0.000 1.140 362 T CB -0.378 68.471 68.868 -0.033 0.000 0.870 362 T HN 0.872 nan 8.240 nan 0.000 0.445 363 M N 2.670 122.219 119.600 -0.085 0.000 3.414 363 M HA -0.076 4.404 4.480 0.000 0.000 0.311 363 M C 0.228 176.456 176.300 -0.119 0.000 1.839 363 M CA 0.314 55.537 55.300 -0.129 0.000 1.637 363 M CB -0.778 31.713 32.600 -0.182 0.000 1.698 363 M HN 0.289 nan 8.290 nan 0.000 0.489 364 R N 0.000 120.438 120.500 -0.104 0.000 2.786 364 R HA 0.000 4.340 4.340 0.000 0.000 0.208 364 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 364 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535