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 1mmz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 I N 1.177 121.777 120.570 0.050 0.000 2.509 3 I HA 0.624 4.789 4.170 -0.008 0.000 0.293 3 I C -0.647 175.495 176.117 0.042 0.000 1.020 3 I CA -0.587 60.744 61.300 0.052 0.000 1.088 3 I CB 2.015 40.050 38.000 0.059 0.000 1.267 3 I HN 0.453 nan 8.210 nan 0.000 0.430 4 K N 6.740 127.161 120.400 0.034 0.000 2.482 4 K HA 0.632 4.947 4.320 -0.008 0.000 0.251 4 K C -1.288 175.332 176.600 0.033 0.000 0.936 4 K CA -0.532 55.774 56.287 0.031 0.000 0.791 4 K CB 2.792 35.304 32.500 0.022 0.000 1.213 4 K HN 0.489 nan 8.250 nan 0.000 0.428 5 I N 3.611 124.212 120.570 0.051 0.000 2.433 5 I HA 0.489 4.654 4.170 -0.008 0.000 0.292 5 I C 0.077 176.237 176.117 0.072 0.000 1.001 5 I CA -0.779 60.562 61.300 0.069 0.000 1.119 5 I CB 1.725 39.794 38.000 0.115 0.000 1.289 5 I HN 0.506 nan 8.210 nan 0.000 0.438 6 R N 2.918 123.464 120.500 0.076 0.000 2.764 6 R HA 0.456 4.791 4.340 -0.008 0.000 0.270 6 R C -1.418 174.964 176.300 0.136 0.000 1.014 6 R CA -0.952 55.205 56.100 0.095 0.000 0.904 6 R CB 1.316 31.666 30.300 0.083 0.000 1.236 6 R HN 0.362 nan 8.270 nan 0.000 0.466 7 D N 0.688 121.171 120.400 0.139 0.000 2.425 7 D HA -0.001 4.634 4.640 -0.008 0.000 0.247 7 D C -0.533 175.916 176.300 0.249 0.000 1.147 7 D CA 0.026 54.124 54.000 0.163 0.000 0.879 7 D CB 0.590 41.457 40.800 0.112 0.000 1.179 7 D HN 0.496 nan 8.370 nan 0.000 0.456 8 F N 2.443 122.428 119.950 0.058 0.000 2.678 8 F HA 0.326 4.848 4.527 -0.009 0.000 0.305 8 F C 0.666 176.502 175.800 0.059 0.000 1.090 8 F CA 0.813 58.848 58.000 0.059 0.000 1.272 8 F CB 0.140 39.174 39.000 0.057 0.000 1.060 8 F HN 0.569 nan 8.300 nan 0.000 0.576 9 G N 0.355 109.168 108.800 0.022 0.000 2.617 9 G HA2 -0.053 3.902 3.960 -0.008 0.000 0.686 9 G HA3 -0.053 3.902 3.960 -0.008 0.000 0.686 9 G C 0.206 175.098 174.900 -0.012 0.000 1.214 9 G CA -0.597 44.467 45.100 -0.060 0.000 0.796 9 G HN 0.472 nan 8.290 nan 0.000 0.654 10 L N -0.264 120.952 121.223 -0.012 0.000 4.367 10 L HA -0.233 4.102 4.340 -0.008 0.000 0.424 10 L C 2.150 179.044 176.870 0.040 0.000 1.152 10 L CA 1.850 56.693 54.840 0.005 0.000 0.974 10 L CB -1.341 40.715 42.059 -0.006 0.000 2.012 10 L HN 2.996 nan 8.230 nan 0.000 0.922 11 G N -1.193 107.642 108.800 0.059 0.000 2.194 11 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.236 11 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.236 11 G C 0.289 175.266 174.900 0.130 0.000 0.987 11 G CA 0.534 45.684 45.100 0.084 0.000 0.635 11 G HN 0.978 nan 8.290 nan 0.000 0.520 12 S N 0.194 115.983 115.700 0.148 0.000 2.617 12 S HA 0.650 5.115 4.470 -0.008 0.000 0.269 12 S C -0.484 174.268 174.600 0.255 0.000 1.292 12 S CA -0.205 58.123 58.200 0.213 0.000 1.010 12 S CB 2.189 65.536 63.200 0.244 0.000 0.944 12 S HN 0.161 nan 8.310 nan 0.000 0.536 13 D N 0.255 120.802 120.400 0.246 0.000 2.299 13 D HA 0.557 5.192 4.640 -0.008 0.000 0.243 13 D C -1.049 175.295 176.300 0.073 0.000 0.982 13 D CA -0.438 53.681 54.000 0.199 0.000 0.924 13 D CB 1.641 42.575 40.800 0.223 0.000 1.238 13 D HN 0.464 nan 8.370 nan 0.000 0.484 14 L N 1.983 123.207 121.223 0.001 0.000 2.325 14 L HA 0.488 4.823 4.340 -0.008 0.000 0.281 14 L C -1.419 175.375 176.870 -0.127 0.000 1.004 14 L CA -0.443 54.262 54.840 -0.225 0.000 0.823 14 L CB 1.097 42.955 42.059 -0.335 0.000 1.236 14 L HN 0.225 nan 8.230 nan 0.000 0.415 15 I N 4.033 124.518 120.570 -0.142 0.000 2.355 15 I HA 0.451 4.616 4.170 -0.008 0.000 0.288 15 I C -0.163 175.902 176.117 -0.088 0.000 0.999 15 I CA 0.191 61.453 61.300 -0.063 0.000 1.163 15 I CB 1.636 39.603 38.000 -0.055 0.000 1.316 15 I HN 0.521 nan 8.210 nan 0.000 0.454 16 S N 7.124 122.778 115.700 -0.077 0.000 2.449 16 S HA 0.718 5.183 4.470 -0.008 0.000 0.310 16 S C -0.410 174.165 174.600 -0.042 0.000 1.096 16 S CA -0.695 57.435 58.200 -0.117 0.000 1.095 16 S CB 0.943 64.081 63.200 -0.102 0.000 1.007 16 S HN 0.343 nan 8.310 nan 0.000 0.474 17 L N 2.660 123.850 121.223 -0.055 0.000 2.333 17 L HA 0.597 4.932 4.340 -0.008 0.000 0.280 17 L C -0.238 176.694 176.870 0.104 0.000 1.004 17 L CA -0.607 54.271 54.840 0.064 0.000 0.820 17 L CB 1.693 43.859 42.059 0.178 0.000 1.247 17 L HN 0.453 nan 8.230 nan 0.000 0.416 18 T N 1.967 116.602 114.554 0.136 0.000 2.786 18 T HA 0.314 4.659 4.350 -0.008 0.000 0.283 18 T C -0.090 174.718 174.700 0.180 0.000 0.992 18 T CA -0.758 61.441 62.100 0.165 0.000 0.954 18 T CB 1.208 70.131 68.868 0.092 0.000 0.934 18 T HN 0.684 nan 8.240 nan 0.000 0.440 19 N N 2.445 121.282 118.700 0.228 0.000 2.418 19 N HA 0.286 5.021 4.740 -0.008 0.000 0.283 19 N C 1.000 176.542 175.510 0.054 0.000 1.267 19 N CA -0.772 52.330 53.050 0.086 0.000 0.975 19 N CB 0.582 39.011 38.487 -0.096 0.000 1.167 19 N HN 0.226 nan 8.380 nan 0.000 0.581 20 K N -0.877 119.528 120.400 0.008 0.000 2.152 20 K HA -0.002 4.313 4.320 -0.008 0.000 0.206 20 K C 1.570 178.184 176.600 0.023 0.000 1.048 20 K CA 1.666 57.960 56.287 0.011 0.000 0.933 20 K CB -0.492 32.004 32.500 -0.006 0.000 0.721 20 K HN 0.653 nan 8.250 nan 0.000 0.447 21 A N -0.457 122.380 122.820 0.028 0.000 2.206 21 A HA 0.167 4.482 4.320 -0.008 0.000 0.211 21 A C 1.411 179.032 177.584 0.063 0.000 1.158 21 A CA 0.955 53.017 52.037 0.042 0.000 0.761 21 A CB -0.454 18.572 19.000 0.044 0.000 0.801 21 A HN 0.417 nan 8.150 nan 0.000 0.473 22 G N -1.810 107.037 108.800 0.079 0.000 2.157 22 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.248 22 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.248 22 G C 0.159 175.127 174.900 0.113 0.000 0.979 22 G CA 0.151 45.297 45.100 0.077 0.000 0.650 22 G HN 0.769 nan 8.290 nan 0.000 0.529 23 V N 1.112 121.142 119.914 0.194 0.000 2.607 23 V HA 0.622 4.737 4.120 -0.008 0.000 0.289 23 V C 0.688 176.965 176.094 0.305 0.000 1.053 23 V CA 0.288 62.754 62.300 0.276 0.000 0.996 23 V CB 1.672 33.769 31.823 0.456 0.000 0.995 23 V HN 0.273 nan 8.190 nan 0.000 0.476 24 T N 6.146 120.802 114.554 0.169 0.000 2.770 24 T HA 0.607 4.952 4.350 -0.008 0.000 0.283 24 T C -0.488 174.133 174.700 -0.133 0.000 0.988 24 T CA -0.091 62.029 62.100 0.034 0.000 0.957 24 T CB 1.034 69.902 68.868 -0.001 0.000 0.930 24 T HN 0.520 nan 8.240 nan 0.000 0.443 25 I N 3.242 123.542 120.570 -0.450 0.000 2.569 25 I HA 0.656 4.821 4.170 -0.008 0.000 0.296 25 I C -0.440 175.150 176.117 -0.878 0.000 1.028 25 I CA -0.369 60.404 61.300 -0.880 0.000 1.082 25 I CB 1.463 38.478 38.000 -1.641 0.000 1.264 25 I HN 0.728 nan 8.210 nan 0.000 0.429 26 S N 5.649 120.727 115.700 -1.037 0.000 2.548 26 S HA 0.754 5.219 4.470 -0.008 0.000 0.286 26 S C -1.114 172.751 174.600 -1.224 0.000 1.098 26 S CA -0.587 57.069 58.200 -0.906 0.000 0.930 26 S CB 1.595 64.503 63.200 -0.487 0.000 1.070 26 S HN 0.421 nan 8.310 nan 0.000 0.480 27 F N 0.159 119.863 119.950 -0.410 0.000 2.620 27 F HA 0.802 5.324 4.527 -0.008 0.000 0.320 27 F C 0.465 176.031 175.800 -0.389 0.000 1.069 27 F CA -0.784 56.960 58.000 -0.426 0.000 0.953 27 F CB 2.257 41.066 39.000 -0.318 0.000 1.322 27 F HN 0.704 nan 8.300 nan 0.000 0.479 28 T N 0.026 114.467 114.554 -0.189 0.000 2.900 28 T HA 0.238 4.583 4.350 -0.008 0.000 0.295 28 T C 0.404 175.003 174.700 -0.169 0.000 1.044 28 T CA -0.768 61.219 62.100 -0.189 0.000 0.995 28 T CB 0.924 69.667 68.868 -0.209 0.000 1.072 28 T HN 0.708 nan 8.240 nan 0.000 0.473 29 N N 3.295 122.019 118.700 0.041 0.000 2.515 29 N HA -0.008 4.727 4.740 -0.008 0.000 0.185 29 N C 0.638 176.206 175.510 0.096 0.000 1.109 29 N CA 0.020 53.175 53.050 0.174 0.000 0.903 29 N CB -0.466 38.307 38.487 0.476 0.000 0.969 29 N HN 0.466 nan 8.380 nan 0.000 0.450 30 L N 1.304 122.555 121.223 0.048 0.000 2.536 30 L HA 0.369 4.704 4.340 -0.008 0.000 0.282 30 L C 0.985 177.815 176.870 -0.067 0.000 1.147 30 L CA 0.756 55.631 54.840 0.059 0.000 0.936 30 L CB -0.480 41.620 42.059 0.068 0.000 1.279 30 L HN 0.448 nan 8.230 nan 0.000 0.461 31 G N 3.681 112.494 108.800 0.023 0.000 2.147 31 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.244 31 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.244 31 G C 0.713 175.275 174.900 -0.564 0.000 1.005 31 G CA 0.027 45.089 45.100 -0.063 0.000 0.713 31 G HN 2.031 nan 8.290 nan 0.000 0.515 32 A N -1.063 121.107 122.820 -1.083 0.000 2.261 32 A HA 0.030 4.345 4.320 -0.008 0.000 0.282 32 A C 0.872 177.969 177.584 -0.813 0.000 1.403 32 A CA 2.659 53.734 52.037 -1.605 0.000 0.753 32 A CB -1.373 16.422 19.000 -2.009 0.000 1.125 32 A HN 2.393 nan 8.150 nan 0.000 0.358 33 R N 0.278 120.417 120.500 -0.602 0.000 2.854 33 R HA 0.845 5.180 4.340 -0.008 0.000 0.271 33 R C -0.220 175.921 176.300 -0.264 0.000 0.996 33 R CA -0.907 55.004 56.100 -0.315 0.000 0.961 33 R CB 1.258 31.386 30.300 -0.287 0.000 1.182 33 R HN 0.749 nan 8.270 nan 0.000 0.479 34 I N 3.624 124.060 120.570 -0.223 0.000 2.371 34 I HA 0.098 4.263 4.170 -0.008 0.000 0.290 34 I C -0.065 175.835 176.117 -0.362 0.000 1.028 34 I CA -0.386 60.660 61.300 -0.424 0.000 1.345 34 I CB 1.558 39.164 38.000 -0.658 0.000 1.407 34 I HN 0.643 nan 8.210 nan 0.000 0.501 35 V N 5.648 125.296 119.914 -0.443 0.000 2.788 35 V HA 0.214 4.329 4.120 -0.008 0.000 0.241 35 V C 0.172 176.156 176.094 -0.184 0.000 1.083 35 V CA 0.694 62.863 62.300 -0.218 0.000 1.103 35 V CB -0.155 31.497 31.823 -0.286 0.000 0.800 35 V HN 0.784 nan 8.190 nan 0.000 0.476 36 D N -2.595 117.608 120.400 -0.329 0.000 2.599 36 D HA 0.389 5.023 4.640 -0.008 0.000 0.252 36 D C -2.326 173.845 176.300 -0.215 0.000 1.232 36 D CA -0.398 53.498 54.000 -0.174 0.000 0.819 36 D CB 2.321 43.086 40.800 -0.059 0.000 1.401 36 D HN -0.054 nan 8.370 nan 0.000 0.429 37 W N 3.657 124.806 121.300 -0.252 0.000 3.097 37 W HA 0.338 4.993 4.660 -0.008 0.000 0.325 37 W C -1.650 174.809 176.519 -0.099 0.000 1.056 37 W CA -0.585 56.589 57.345 -0.285 0.000 1.254 37 W CB 0.503 29.772 29.460 -0.319 0.000 1.202 37 W HN 0.478 nan 8.180 nan 0.000 0.400 38 Q N 3.326 123.190 119.800 0.107 0.000 2.421 38 Q HA 0.758 5.093 4.340 -0.008 0.000 0.280 38 Q C -1.660 174.304 176.000 -0.060 0.000 1.085 38 Q CA -1.194 54.584 55.803 -0.043 0.000 0.807 38 Q CB 3.694 32.365 28.738 -0.112 0.000 1.405 38 Q HN 0.337 nan 8.270 nan 0.000 0.419 39 K N 1.104 121.437 120.400 -0.111 0.000 2.482 39 K HA 0.213 4.528 4.320 -0.008 0.000 0.251 39 K C -1.150 175.401 176.600 -0.083 0.000 0.936 39 K CA -0.421 55.820 56.287 -0.076 0.000 0.791 39 K CB 1.126 33.574 32.500 -0.086 0.000 1.213 39 K HN 0.754 nan 8.250 nan 0.000 0.428 40 D N 3.305 123.672 120.400 -0.055 0.000 2.686 40 D HA -0.198 4.437 4.640 -0.008 0.000 0.235 40 D C 0.618 176.868 176.300 -0.082 0.000 1.160 40 D CA 1.823 55.790 54.000 -0.055 0.000 0.645 40 D CB -1.205 39.568 40.800 -0.045 0.000 1.039 40 D HN 1.095 nan 8.370 nan 0.000 0.423 41 G N -0.134 108.603 108.800 -0.106 0.000 2.155 41 G HA2 -0.384 3.571 3.960 -0.008 0.000 0.257 41 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.257 41 G C 0.283 175.030 174.900 -0.255 0.000 0.983 41 G CA 0.977 45.981 45.100 -0.159 0.000 0.676 41 G HN 0.685 nan 8.290 nan 0.000 0.528 42 K N 0.481 120.741 120.400 -0.234 0.000 2.221 42 K HA 0.513 4.828 4.320 -0.008 0.000 0.258 42 K C -0.076 176.350 176.600 -0.290 0.000 0.944 42 K CA -1.002 55.128 56.287 -0.262 0.000 0.823 42 K CB 0.691 33.112 32.500 -0.131 0.000 1.113 42 K HN 0.202 nan 8.250 nan 0.000 0.431 43 H N 4.483 123.525 119.070 -0.045 0.000 2.652 43 H HA 0.091 4.642 4.556 -0.008 0.000 0.349 43 H C 0.771 176.090 175.328 -0.015 0.000 1.099 43 H CA 0.093 56.124 56.048 -0.029 0.000 1.417 43 H CB 1.164 30.930 29.762 0.007 0.000 1.457 43 H HN 0.576 nan 8.280 nan 0.000 0.568 44 L N 2.991 124.278 121.223 0.107 0.000 2.556 44 L HA 0.217 4.552 4.340 -0.008 0.000 0.226 44 L C 0.971 177.957 176.870 0.195 0.000 1.089 44 L CA 0.438 55.329 54.840 0.085 0.000 0.864 44 L CB 0.264 42.254 42.059 -0.114 0.000 1.067 44 L HN 0.478 nan 8.230 nan 0.000 0.477 45 I N -3.475 117.172 120.570 0.129 0.000 3.145 45 I HA 0.426 4.590 4.170 -0.008 0.000 0.313 45 I C -0.866 175.229 176.117 -0.037 0.000 1.122 45 I CA -1.031 60.272 61.300 0.006 0.000 0.987 45 I CB 1.894 39.825 38.000 -0.116 0.000 1.236 45 I HN -0.263 nan 8.210 nan 0.000 0.453 46 L N 2.204 123.353 121.223 -0.123 0.000 2.350 46 L HA 0.854 5.189 4.340 -0.008 0.000 0.275 46 L C 0.377 177.135 176.870 -0.186 0.000 1.099 46 L CA -0.262 54.405 54.840 -0.288 0.000 0.808 46 L CB 1.105 42.788 42.059 -0.627 0.000 1.149 46 L HN 0.975 nan 8.230 nan 0.000 0.442 47 G N 1.554 110.220 108.800 -0.223 0.000 2.523 47 G HA2 0.500 4.455 3.960 -0.008 0.000 0.291 47 G HA3 0.500 4.455 3.960 -0.008 0.000 0.291 47 G C -1.578 172.994 174.900 -0.546 0.000 1.450 47 G CA -0.625 44.325 45.100 -0.250 0.000 0.790 47 G HN 0.298 nan 8.290 nan 0.000 0.496 48 F N -0.660 119.160 119.950 -0.217 0.000 2.461 48 F HA 0.439 4.960 4.527 -0.009 0.000 0.337 48 F C 0.998 176.833 175.800 0.059 0.000 1.079 48 F CA -0.854 56.918 58.000 -0.379 0.000 1.032 48 F CB 1.761 40.276 39.000 -0.808 0.000 1.327 48 F HN 0.338 nan 8.300 nan 0.000 0.491 49 D N -0.499 120.059 120.400 0.263 0.000 2.369 49 D HA 0.073 4.708 4.640 -0.008 0.000 0.211 49 D C -0.112 176.260 176.300 0.120 0.000 1.077 49 D CA 0.563 54.736 54.000 0.289 0.000 0.842 49 D CB 0.618 41.553 40.800 0.225 0.000 0.947 49 D HN 0.391 nan 8.370 nan 0.000 0.509 50 S N -1.278 114.301 115.700 -0.201 0.000 2.588 50 S HA 0.552 5.017 4.470 -0.008 0.000 0.269 50 S C 0.714 174.878 174.600 -0.727 0.000 1.157 50 S CA -0.292 57.395 58.200 -0.855 0.000 0.824 50 S CB 1.808 64.740 63.200 -0.447 0.000 1.126 50 S HN -0.108 nan 8.310 nan 0.000 0.464 51 A N 1.559 123.829 122.820 -0.916 0.000 1.908 51 A HA -0.054 4.261 4.320 -0.008 0.000 0.218 51 A C 2.008 179.542 177.584 -0.083 0.000 1.181 51 A CA 2.012 53.906 52.037 -0.238 0.000 0.627 51 A CB -1.055 17.859 19.000 -0.145 0.000 0.818 51 A HN 0.905 nan 8.150 nan 0.000 0.445 52 K N -0.312 119.977 120.400 -0.186 0.000 2.113 52 K HA -0.221 4.094 4.320 -0.008 0.000 0.208 52 K C 1.939 178.401 176.600 -0.230 0.000 1.047 52 K CA 1.830 58.017 56.287 -0.166 0.000 0.928 52 K CB -0.169 32.227 32.500 -0.173 0.000 0.716 52 K HN 0.669 nan 8.250 nan 0.000 0.446 53 E N -0.878 119.115 120.200 -0.346 0.000 2.110 53 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 53 E C 1.865 177.991 176.600 -0.790 0.000 0.988 53 E CA 1.361 57.346 56.400 -0.692 0.000 0.804 53 E CB -0.100 29.035 29.700 -0.942 0.000 0.745 53 E HN 0.411 nan 8.360 nan 0.000 0.458 54 Y N 0.710 120.828 120.300 -0.302 0.000 2.181 54 Y HA -0.180 4.364 4.550 -0.009 0.000 0.288 54 Y C 2.211 178.042 175.900 -0.115 0.000 1.146 54 Y CA 0.935 59.011 58.100 -0.041 0.000 1.164 54 Y CB -0.074 38.474 38.460 0.147 0.000 0.982 54 Y HN 0.011 nan 8.280 nan 0.000 0.515 55 L N -0.584 120.653 121.223 0.024 0.000 2.141 55 L HA -0.179 4.156 4.340 -0.008 0.000 0.209 55 L C 2.016 178.823 176.870 -0.105 0.000 1.094 55 L CA 1.404 56.221 54.840 -0.039 0.000 0.763 55 L CB -0.355 41.676 42.059 -0.046 0.000 0.908 55 L HN 0.283 nan 8.230 nan 0.000 0.437 56 E N -0.351 119.738 120.200 -0.184 0.000 2.140 56 E HA -0.088 4.257 4.350 -0.008 0.000 0.191 56 E C 2.018 178.476 176.600 -0.236 0.000 0.973 56 E CA 0.564 56.843 56.400 -0.202 0.000 0.829 56 E CB 0.366 29.927 29.700 -0.231 0.000 0.781 56 E HN 0.393 nan 8.360 nan 0.000 0.466 57 K N -0.238 119.944 120.400 -0.364 0.000 2.102 57 K HA 0.036 4.351 4.320 -0.008 0.000 0.206 57 K C 0.102 176.602 176.600 -0.166 0.000 1.031 57 K CA 0.651 56.717 56.287 -0.368 0.000 0.962 57 K CB 0.483 32.536 32.500 -0.744 0.000 0.811 57 K HN -0.107 nan 8.250 nan 0.000 0.453 58 D N -1.537 118.829 120.400 -0.057 0.000 2.688 58 D HA 0.207 4.842 4.640 -0.008 0.000 0.210 58 D C -0.924 175.525 176.300 0.250 0.000 1.333 58 D CA -0.273 53.795 54.000 0.113 0.000 0.920 58 D CB 1.658 42.560 40.800 0.170 0.000 1.554 58 D HN 0.093 nan 8.370 nan 0.000 0.579 59 A N 3.133 126.004 122.820 0.085 0.000 2.238 59 A HA 0.078 4.393 4.320 -0.008 0.000 0.208 59 A C 0.986 178.626 177.584 0.095 0.000 1.177 59 A CA 0.535 52.641 52.037 0.114 0.000 0.804 59 A CB -0.400 18.591 19.000 -0.015 0.000 0.823 59 A HN 0.641 nan 8.150 nan 0.000 0.482 60 Y N 0.345 120.779 120.300 0.224 0.000 2.347 60 Y HA 0.061 4.606 4.550 -0.009 0.000 0.294 60 Y C -1.359 174.597 175.900 0.093 0.000 1.117 60 Y CA -0.494 57.590 58.100 -0.027 0.000 1.184 60 Y CB -0.923 37.330 38.460 -0.346 0.000 1.047 60 Y HN 0.152 nan 8.280 nan 0.000 0.546 61 P HA -0.028 nan 4.420 nan 0.000 0.258 61 P C 0.826 178.355 177.300 0.381 0.000 1.172 61 P CA 2.158 65.610 63.100 0.587 0.000 0.762 61 P CB 0.228 32.226 31.700 0.496 0.000 0.764 62 G N 2.236 111.211 108.800 0.291 0.000 2.245 62 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.264 62 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.264 62 G C 0.510 175.474 174.900 0.106 0.000 0.985 62 G CA 0.157 45.337 45.100 0.133 0.000 0.625 62 G HN 0.870 nan 8.290 nan 0.000 0.536 63 A N -0.003 122.896 122.820 0.132 0.000 2.366 63 A HA 0.650 4.965 4.320 -0.008 0.000 0.249 63 A C 0.720 178.381 177.584 0.128 0.000 1.084 63 A CA 1.053 53.142 52.037 0.086 0.000 0.794 63 A CB 0.357 19.442 19.000 0.141 0.000 1.034 63 A HN 0.720 nan 8.150 nan 0.000 0.491 64 T N 1.605 116.194 114.554 0.058 0.000 2.737 64 T HA 0.445 4.790 4.350 -0.008 0.000 0.296 64 T C 0.131 174.927 174.700 0.159 0.000 0.922 64 T CA 0.082 62.244 62.100 0.103 0.000 1.079 64 T CB -0.115 68.709 68.868 -0.073 0.000 0.892 64 T HN 1.035 nan 8.240 nan 0.000 0.514 65 V N 1.519 121.495 119.914 0.104 0.000 2.667 65 V HA 1.091 5.206 4.120 -0.008 0.000 0.308 65 V C 0.252 176.355 176.094 0.015 0.000 1.048 65 V CA -0.396 61.931 62.300 0.047 0.000 0.928 65 V CB 1.373 33.082 31.823 -0.189 0.000 1.004 65 V HN 1.042 nan 8.190 nan 0.000 0.444 66 G N 3.105 111.931 108.800 0.044 0.000 2.325 66 G HA2 0.450 4.405 3.960 -0.008 0.000 0.295 66 G HA3 0.450 4.405 3.960 -0.008 0.000 0.295 66 G C -2.913 171.938 174.900 -0.082 0.000 1.274 66 G CA 0.094 45.136 45.100 -0.097 0.000 0.857 66 G HN 0.451 nan 8.290 nan 0.000 0.499 67 P HA 0.074 nan 4.420 nan 0.000 0.220 67 P C 0.915 177.917 177.300 -0.497 0.000 1.148 67 P CA 1.688 64.520 63.100 -0.446 0.000 0.803 67 P CB -0.062 31.356 31.700 -0.471 0.000 0.782 68 T N -2.767 111.663 114.554 -0.206 0.000 2.786 68 T HA 0.743 5.088 4.350 -0.008 0.000 0.283 68 T C -0.210 174.483 174.700 -0.012 0.000 0.992 68 T CA -1.047 60.997 62.100 -0.093 0.000 0.954 68 T CB 1.809 70.729 68.868 0.087 0.000 0.934 68 T HN 0.037 nan 8.240 nan 0.000 0.440 69 A N 2.709 125.506 122.820 -0.038 0.000 2.327 69 A HA 0.916 5.231 4.320 -0.008 0.000 0.283 69 A C 1.087 178.741 177.584 0.117 0.000 1.127 69 A CA 0.284 52.380 52.037 0.099 0.000 0.810 69 A CB -0.360 18.642 19.000 0.002 0.000 1.066 69 A HN 2.263 nan 8.150 nan 0.000 0.492 70 G N 1.197 110.114 108.800 0.194 0.000 2.610 70 G HA2 -0.058 3.897 3.960 -0.008 0.000 0.304 70 G HA3 -0.058 3.897 3.960 -0.008 0.000 0.304 70 G C -0.519 174.259 174.900 -0.203 0.000 1.309 70 G CA -0.536 44.510 45.100 -0.089 0.000 0.906 70 G HN 0.947 nan 8.290 nan 0.000 0.521 71 R N -0.710 119.683 120.500 -0.179 0.000 2.312 71 R HA 0.615 4.950 4.340 -0.008 0.000 0.311 71 R C -0.194 176.057 176.300 -0.080 0.000 1.004 71 R CA -0.533 55.479 56.100 -0.146 0.000 0.902 71 R CB 1.161 31.373 30.300 -0.147 0.000 1.073 71 R HN 0.417 nan 8.270 nan 0.000 0.457 72 I N 2.890 123.427 120.570 -0.055 0.000 2.355 72 I HA 0.173 4.338 4.170 -0.008 0.000 0.288 72 I C 0.239 176.335 176.117 -0.035 0.000 0.999 72 I CA -0.668 60.611 61.300 -0.034 0.000 1.163 72 I CB 1.562 39.553 38.000 -0.015 0.000 1.316 72 I HN 0.370 nan 8.210 nan 0.000 0.454 73 K N 6.476 126.855 120.400 -0.035 0.000 2.491 73 K HA -0.099 4.216 4.320 -0.008 0.000 0.279 73 K C 0.075 176.660 176.600 -0.024 0.000 1.026 73 K CA 0.602 56.870 56.287 -0.032 0.000 1.070 73 K CB 0.248 32.730 32.500 -0.030 0.000 0.887 73 K HN 0.629 nan 8.250 nan 0.000 0.481 74 D N 2.889 123.275 120.400 -0.023 0.000 3.070 74 D HA -0.208 4.427 4.640 -0.008 0.000 0.220 74 D C 0.670 176.958 176.300 -0.020 0.000 1.176 74 D CA 1.551 55.540 54.000 -0.019 0.000 0.924 74 D CB -1.323 39.467 40.800 -0.016 0.000 1.124 74 D HN 1.034 nan 8.370 nan 0.000 0.411 75 G N -0.067 108.719 108.800 -0.024 0.000 2.187 75 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.261 75 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.261 75 G C 0.225 175.104 174.900 -0.035 0.000 1.000 75 G CA 0.599 45.681 45.100 -0.031 0.000 0.718 75 G HN 0.529 nan 8.290 nan 0.000 0.519 76 L N 0.917 122.128 121.223 -0.021 0.000 2.264 76 L HA 0.687 5.022 4.340 -0.008 0.000 0.289 76 L C 0.525 177.398 176.870 0.004 0.000 1.044 76 L CA -1.026 53.810 54.840 -0.006 0.000 0.807 76 L CB 1.454 43.511 42.059 -0.004 0.000 1.192 76 L HN 0.294 nan 8.230 nan 0.000 0.425 77 V N 1.527 121.457 119.914 0.027 0.000 2.823 77 V HA 0.601 4.716 4.120 -0.008 0.000 0.312 77 V C -0.799 175.355 176.094 0.099 0.000 1.072 77 V CA -1.038 61.286 62.300 0.040 0.000 0.937 77 V CB 2.017 33.846 31.823 0.010 0.000 1.013 77 V HN 0.648 nan 8.190 nan 0.000 0.430 78 K N 3.318 123.768 120.400 0.084 0.000 2.235 78 K HA 0.763 5.078 4.320 -0.008 0.000 0.266 78 K C -1.132 175.535 176.600 0.112 0.000 0.980 78 K CA -0.261 56.095 56.287 0.116 0.000 0.849 78 K CB 1.732 34.273 32.500 0.069 0.000 1.098 78 K HN 0.761 nan 8.250 nan 0.000 0.445 79 I N 2.173 122.853 120.570 0.184 0.000 2.439 79 I HA 0.119 4.284 4.170 -0.008 0.000 0.285 79 I C -0.203 176.000 176.117 0.144 0.000 1.021 79 I CA -0.538 60.818 61.300 0.094 0.000 1.091 79 I CB 1.969 39.895 38.000 -0.123 0.000 1.242 79 I HN 0.628 nan 8.210 nan 0.000 0.439 80 S N 4.725 120.474 115.700 0.082 0.000 3.559 80 S HA -0.214 4.251 4.470 -0.008 0.000 0.369 80 S C 1.226 175.874 174.600 0.079 0.000 0.987 80 S CA 0.981 59.225 58.200 0.074 0.000 1.187 80 S CB -1.012 62.230 63.200 0.070 0.000 0.914 80 S HN 1.343 nan 8.310 nan 0.000 0.480 81 G N -0.098 108.745 108.800 0.072 0.000 2.184 81 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.264 81 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.264 81 G C -0.128 174.807 174.900 0.059 0.000 0.975 81 G CA 0.885 46.018 45.100 0.055 0.000 0.642 81 G HN 0.755 nan 8.290 nan 0.000 0.536 82 K N 0.727 121.192 120.400 0.107 0.000 2.207 82 K HA 0.441 4.756 4.320 -0.008 0.000 0.255 82 K C -1.088 175.571 176.600 0.098 0.000 0.941 82 K CA -0.812 55.515 56.287 0.067 0.000 0.825 82 K CB 0.816 33.341 32.500 0.041 0.000 1.119 82 K HN 0.016 nan 8.250 nan 0.000 0.430 83 D N 2.614 122.988 120.400 -0.045 0.000 2.308 83 D HA 0.181 4.816 4.640 -0.008 0.000 0.251 83 D C -0.941 175.261 176.300 -0.163 0.000 1.127 83 D CA 0.375 54.363 54.000 -0.021 0.000 0.876 83 D CB 0.504 41.274 40.800 -0.050 0.000 1.176 83 D HN 0.310 nan 8.370 nan 0.000 0.446 84 Y N 0.824 121.100 120.300 -0.040 0.000 2.425 84 Y HA 0.427 4.976 4.550 -0.002 0.000 0.344 84 Y C 0.170 176.023 175.900 -0.079 0.000 0.969 84 Y CA -0.840 57.226 58.100 -0.057 0.000 1.052 84 Y CB 1.500 39.919 38.460 -0.069 0.000 1.215 84 Y HN 0.151 nan 8.280 nan 0.000 0.451 85 I N 5.161 125.759 120.570 0.047 0.000 2.312 85 I HA 0.322 4.487 4.170 -0.008 0.000 0.290 85 I C -0.546 175.549 176.117 -0.036 0.000 1.008 85 I CA -0.349 60.947 61.300 -0.006 0.000 1.226 85 I CB 0.644 38.632 38.000 -0.020 0.000 1.371 85 I HN 0.370 nan 8.210 nan 0.000 0.468 86 L N 5.102 126.266 121.223 -0.098 0.000 2.454 86 L HA 0.335 4.670 4.340 -0.008 0.000 0.256 86 L C 0.924 177.753 176.870 -0.069 0.000 1.136 86 L CA -0.720 54.013 54.840 -0.179 0.000 0.804 86 L CB 0.348 42.193 42.059 -0.357 0.000 1.181 86 L HN 0.613 nan 8.230 nan 0.000 0.469 87 N N 1.310 119.993 118.700 -0.028 0.000 2.412 87 N HA -0.052 4.683 4.740 -0.008 0.000 0.258 87 N C -0.985 174.545 175.510 0.033 0.000 1.236 87 N CA 0.184 53.252 53.050 0.030 0.000 0.882 87 N CB 0.562 39.099 38.487 0.083 0.000 1.066 87 N HN 0.527 nan 8.380 nan 0.000 0.465 88 Q N 2.153 121.969 119.800 0.027 0.000 2.340 88 Q HA 0.192 4.527 4.340 -0.008 0.000 0.259 88 Q C 0.126 176.149 176.000 0.037 0.000 0.964 88 Q CA -0.594 55.222 55.803 0.023 0.000 0.900 88 Q CB 0.871 29.614 28.738 0.009 0.000 1.228 88 Q HN 0.641 nan 8.270 nan 0.000 0.449 89 N N 1.672 120.399 118.700 0.045 0.000 2.194 89 N HA 0.008 4.743 4.740 -0.008 0.000 0.231 89 N C -0.616 174.924 175.510 0.050 0.000 1.247 89 N CA -0.099 52.987 53.050 0.061 0.000 0.884 89 N CB 0.899 39.446 38.487 0.101 0.000 1.146 89 N HN 0.541 nan 8.380 nan 0.000 0.516 90 E N 0.755 120.970 120.200 0.025 0.000 3.074 90 E HA 0.396 4.741 4.350 -0.008 0.000 0.287 90 E C 0.070 176.671 176.600 0.002 0.000 1.194 90 E CA -0.052 56.355 56.400 0.012 0.000 0.836 90 E CB 0.057 29.748 29.700 -0.014 0.000 1.468 90 E HN 0.319 nan 8.360 nan 0.000 0.383 91 G N 4.012 112.818 108.800 0.009 0.000 2.547 91 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.271 91 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.271 91 G C -1.791 173.110 174.900 0.001 0.000 1.209 91 G CA 0.009 45.112 45.100 0.004 0.000 0.959 91 G HN 0.462 nan 8.290 nan 0.000 0.563 92 P HA 0.182 nan 4.420 nan 0.000 0.249 92 P C 0.499 177.791 177.300 -0.013 0.000 1.229 92 P CA 0.667 63.762 63.100 -0.007 0.000 0.788 92 P CB 0.319 32.013 31.700 -0.010 0.000 1.072 93 Q N -0.118 119.672 119.800 -0.017 0.000 2.227 93 Q HA 0.357 4.692 4.340 -0.008 0.000 0.245 93 Q C -0.073 175.917 176.000 -0.018 0.000 0.926 93 Q CA 0.309 56.096 55.803 -0.027 0.000 0.895 93 Q CB 0.481 29.191 28.738 -0.047 0.000 1.230 93 Q HN -0.171 nan 8.270 nan 0.000 0.450 94 T N 2.502 117.044 114.554 -0.019 0.000 2.738 94 T HA 0.470 4.815 4.350 -0.008 0.000 0.298 94 T C -0.981 173.708 174.700 -0.019 0.000 0.962 94 T CA -0.441 61.663 62.100 0.006 0.000 0.972 94 T CB 0.000 68.876 68.868 0.013 0.000 0.928 94 T HN 0.338 nan 8.240 nan 0.000 0.474 95 L N 5.356 126.561 121.223 -0.030 0.000 2.313 95 L HA 0.479 4.814 4.340 -0.008 0.000 0.283 95 L C 0.097 176.919 176.870 -0.080 0.000 1.013 95 L CA -0.039 54.699 54.840 -0.169 0.000 0.816 95 L CB 0.293 42.211 42.059 -0.235 0.000 1.236 95 L HN 0.689 nan 8.230 nan 0.000 0.419 96 H N 4.120 123.175 119.070 -0.026 0.000 2.713 96 H HA -0.167 4.384 4.556 -0.008 0.000 0.311 96 H C 1.225 176.612 175.328 0.098 0.000 1.175 96 H CA 0.994 57.031 56.048 -0.018 0.000 1.143 96 H CB -1.473 28.198 29.762 -0.151 0.000 1.434 96 H HN 1.165 nan 8.280 nan 0.000 0.418 97 G N -2.037 106.907 108.800 0.240 0.000 2.176 97 G HA2 0.093 4.048 3.960 -0.008 0.000 0.253 97 G HA3 0.093 4.048 3.960 -0.008 0.000 0.253 97 G C 1.004 176.107 174.900 0.338 0.000 0.979 97 G CA 0.978 46.247 45.100 0.283 0.000 0.641 97 G HN 1.806 nan 8.290 nan 0.000 0.530 98 G N -0.623 108.337 108.800 0.266 0.000 2.655 98 G HA2 0.394 4.349 3.960 -0.008 0.000 0.680 98 G HA3 0.394 4.349 3.960 -0.008 0.000 0.680 98 G C -0.126 174.916 174.900 0.236 0.000 1.302 98 G CA 0.521 45.755 45.100 0.223 0.000 0.872 98 G HN 1.945 nan 8.290 nan 0.000 0.540 99 E N 0.339 120.643 120.200 0.175 0.000 2.404 99 E HA 0.438 4.783 4.350 -0.008 0.000 0.261 99 E C 0.073 176.752 176.600 0.133 0.000 1.074 99 E CA 0.342 56.835 56.400 0.155 0.000 0.917 99 E CB 0.495 30.254 29.700 0.099 0.000 0.965 99 E HN 0.613 nan 8.360 nan 0.000 0.433 100 E N -0.100 120.151 120.200 0.085 0.000 2.328 100 E HA -0.214 4.131 4.350 -0.008 0.000 0.233 100 E C -0.397 176.202 176.600 -0.002 0.000 1.219 100 E CA 0.914 57.307 56.400 -0.010 0.000 0.717 100 E CB -1.671 28.031 29.700 0.003 0.000 1.210 100 E HN 0.544 nan 8.360 nan 0.000 0.381 101 S N -0.533 115.211 115.700 0.073 0.000 2.596 101 S HA 0.340 4.805 4.470 -0.008 0.000 0.262 101 S C 1.991 176.638 174.600 0.078 0.000 1.218 101 S CA 0.040 58.334 58.200 0.157 0.000 0.998 101 S CB 0.462 63.876 63.200 0.357 0.000 1.060 101 S HN 0.437 nan 8.310 nan 0.000 0.552 102 I N 0.854 121.556 120.570 0.220 0.000 2.700 102 I HA -0.129 4.036 4.170 -0.008 0.000 0.261 102 I C 1.887 178.237 176.117 0.388 0.000 1.219 102 I CA 1.645 63.101 61.300 0.260 0.000 1.463 102 I CB -0.824 37.368 38.000 0.319 0.000 1.092 102 I HN 0.695 nan 8.210 nan 0.000 0.452 103 H N 1.391 120.589 119.070 0.213 0.000 2.546 103 H HA 0.006 4.557 4.556 -0.009 0.000 0.277 103 H C 1.723 177.105 175.328 0.089 0.000 1.004 103 H CA 1.353 57.487 56.048 0.144 0.000 1.231 103 H CB -0.993 28.817 29.762 0.080 0.000 1.382 103 H HN 0.555 nan 8.280 nan 0.000 0.580 104 T N -2.054 112.261 114.554 -0.399 0.000 3.092 104 T HA 0.210 4.555 4.350 -0.008 0.000 0.258 104 T C 0.480 175.144 174.700 -0.061 0.000 1.031 104 T CA -0.678 61.262 62.100 -0.266 0.000 0.925 104 T CB 0.538 69.188 68.868 -0.365 0.000 1.036 104 T HN -0.022 nan 8.240 nan 0.000 0.544 105 K N 1.244 121.673 120.400 0.049 0.000 2.123 105 K HA 0.548 4.863 4.320 -0.008 0.000 0.248 105 K C -0.500 176.238 176.600 0.230 0.000 0.969 105 K CA -0.863 55.470 56.287 0.077 0.000 0.882 105 K CB 1.827 34.315 32.500 -0.021 0.000 1.080 105 K HN 0.228 nan 8.250 nan 0.000 0.441 106 L N 1.943 123.273 121.223 0.178 0.000 2.265 106 L HA 0.269 4.604 4.340 -0.008 0.000 0.288 106 L C -0.524 176.541 176.870 0.325 0.000 1.058 106 L CA -0.714 54.288 54.840 0.270 0.000 0.809 106 L CB 0.362 42.533 42.059 0.187 0.000 1.179 106 L HN 0.350 nan 8.230 nan 0.000 0.429 107 W N 2.023 123.423 121.300 0.167 0.000 2.375 107 W HA 0.414 5.069 4.660 -0.008 0.000 0.336 107 W C 0.731 177.427 176.519 0.295 0.000 1.160 107 W CA -0.561 56.916 57.345 0.220 0.000 1.266 107 W CB 1.154 30.790 29.460 0.294 0.000 1.195 107 W HN 0.417 nan 8.180 nan 0.000 0.599 108 T N -0.108 114.701 114.554 0.426 0.000 2.874 108 T HA 0.667 5.012 4.350 -0.008 0.000 0.281 108 T C -0.950 173.984 174.700 0.390 0.000 0.994 108 T CA -0.319 61.965 62.100 0.306 0.000 1.015 108 T CB 1.115 70.057 68.868 0.124 0.000 1.028 108 T HN 0.462 nan 8.240 nan 0.000 0.523 109 Y N -2.280 118.053 120.300 0.055 0.000 2.656 109 Y HA 0.774 5.319 4.550 -0.009 0.000 0.334 109 Y C -1.320 174.498 175.900 -0.136 0.000 1.179 109 Y CA -1.263 56.752 58.100 -0.142 0.000 1.050 109 Y CB 1.365 39.514 38.460 -0.519 0.000 1.308 109 Y HN 0.751 nan 8.280 nan 0.000 0.456 110 E N 1.490 121.634 120.200 -0.093 0.000 2.292 110 E HA 0.600 4.945 4.350 -0.008 0.000 0.272 110 E C -1.731 174.866 176.600 -0.004 0.000 0.881 110 E CA -1.184 55.155 56.400 -0.102 0.000 0.754 110 E CB 3.197 32.849 29.700 -0.080 0.000 1.201 110 E HN 0.565 nan 8.360 nan 0.000 0.425 111 V N 2.306 122.233 119.914 0.023 0.000 2.427 111 V HA 0.396 4.511 4.120 -0.008 0.000 0.286 111 V C -0.254 175.848 176.094 0.013 0.000 1.034 111 V CA -0.296 62.027 62.300 0.039 0.000 0.893 111 V CB 1.771 33.645 31.823 0.085 0.000 0.982 111 V HN 0.685 nan 8.190 nan 0.000 0.452 112 T N 3.283 117.844 114.554 0.012 0.000 2.847 112 T HA 0.263 4.607 4.350 -0.008 0.000 0.291 112 T C -0.805 173.908 174.700 0.022 0.000 0.998 112 T CA -0.396 61.711 62.100 0.011 0.000 0.967 112 T CB 1.054 69.924 68.868 0.003 0.000 0.954 112 T HN 0.728 nan 8.240 nan 0.000 0.441 113 D N 3.385 123.798 120.400 0.022 0.000 2.359 113 D HA 0.251 4.886 4.640 -0.008 0.000 0.230 113 D C 0.445 176.755 176.300 0.017 0.000 1.118 113 D CA -0.567 53.449 54.000 0.026 0.000 0.844 113 D CB 0.790 41.606 40.800 0.028 0.000 1.059 113 D HN 0.433 nan 8.370 nan 0.000 0.493 114 L N 3.229 124.462 121.223 0.016 0.000 2.700 114 L HA 0.329 4.664 4.340 -0.008 0.000 0.234 114 L C 1.752 178.625 176.870 0.004 0.000 1.156 114 L CA 0.028 54.872 54.840 0.007 0.000 0.946 114 L CB -0.051 42.010 42.059 0.003 0.000 1.216 114 L HN 0.720 nan 8.230 nan 0.000 0.493 115 G N 1.044 109.849 108.800 0.009 0.000 4.951 115 G HA2 -0.439 3.516 3.960 -0.008 0.000 0.295 115 G HA3 -0.439 3.516 3.960 -0.008 0.000 0.295 115 G C 1.063 175.962 174.900 -0.002 0.000 1.540 115 G CA 0.499 45.601 45.100 0.005 0.000 1.044 115 G HN 0.311 nan 8.290 nan 0.000 0.731 116 A N 1.025 123.838 122.820 -0.012 0.000 2.067 116 A HA 0.433 4.748 4.320 -0.008 0.000 0.219 116 A C 1.114 178.675 177.584 -0.039 0.000 1.158 116 A CA 2.360 54.380 52.037 -0.028 0.000 0.661 116 A CB -0.155 18.826 19.000 -0.032 0.000 0.801 116 A HN 0.858 nan 8.150 nan 0.000 0.452 117 E N -0.836 119.355 120.200 -0.016 0.000 2.288 117 E HA 0.567 4.912 4.350 -0.008 0.000 0.268 117 E C -1.894 174.726 176.600 0.033 0.000 0.885 117 E CA -0.602 55.798 56.400 0.001 0.000 0.767 117 E CB 2.197 31.898 29.700 0.001 0.000 1.220 117 E HN -0.026 nan 8.360 nan 0.000 0.427 118 V N 3.380 123.339 119.914 0.074 0.000 2.638 118 V HA 0.325 4.440 4.120 -0.008 0.000 0.306 118 V C -0.810 175.341 176.094 0.096 0.000 1.052 118 V CA -0.775 61.576 62.300 0.084 0.000 0.885 118 V CB 1.803 33.690 31.823 0.106 0.000 0.999 118 V HN 0.711 nan 8.190 nan 0.000 0.424 119 Q N 2.635 122.468 119.800 0.055 0.000 2.306 119 Q HA 0.797 5.132 4.340 -0.008 0.000 0.265 119 Q C -1.377 174.616 176.000 -0.012 0.000 1.022 119 Q CA -0.849 54.973 55.803 0.032 0.000 0.853 119 Q CB 3.022 31.769 28.738 0.016 0.000 1.327 119 Q HN 0.544 nan 8.270 nan 0.000 0.449 120 V N 1.970 121.838 119.914 -0.078 0.000 2.409 120 V HA 0.320 4.435 4.120 -0.008 0.000 0.290 120 V C -0.608 175.304 176.094 -0.303 0.000 1.017 120 V CA -0.754 61.411 62.300 -0.226 0.000 0.841 120 V CB 1.441 33.054 31.823 -0.351 0.000 1.003 120 V HN 0.602 nan 8.190 nan 0.000 0.426 121 K N 4.734 124.982 120.400 -0.253 0.000 2.281 121 K HA 0.564 4.879 4.320 -0.008 0.000 0.272 121 K C -1.328 175.175 176.600 -0.161 0.000 1.048 121 K CA -0.411 55.794 56.287 -0.136 0.000 0.898 121 K CB 0.598 33.082 32.500 -0.026 0.000 1.128 121 K HN 0.464 nan 8.250 nan 0.000 0.460 122 F N 1.318 121.330 119.950 0.103 0.000 2.399 122 F HA 0.328 4.850 4.527 -0.008 0.000 0.334 122 F C 0.443 176.519 175.800 0.460 0.000 1.097 122 F CA -0.349 57.807 58.000 0.260 0.000 1.076 122 F CB 1.929 40.948 39.000 0.031 0.000 1.162 122 F HN 0.305 nan 8.300 nan 0.000 0.495 123 S N 3.050 119.163 115.700 0.689 0.000 2.548 123 S HA 0.835 5.300 4.470 -0.008 0.000 0.286 123 S C -1.651 173.049 174.600 0.167 0.000 1.098 123 S CA -0.638 57.822 58.200 0.434 0.000 0.930 123 S CB 2.244 65.561 63.200 0.196 0.000 1.070 123 S HN 0.507 nan 8.310 nan 0.000 0.480 124 L N 1.942 123.034 121.223 -0.219 0.000 2.545 124 L HA 0.672 5.007 4.340 -0.008 0.000 0.258 124 L C -1.863 174.794 176.870 -0.355 0.000 0.942 124 L CA -0.406 54.102 54.840 -0.553 0.000 0.855 124 L CB 1.874 43.014 42.059 -1.533 0.000 1.374 124 L HN 0.494 nan 8.230 nan 0.000 0.411 125 V N 2.698 122.454 119.914 -0.263 0.000 2.384 125 V HA 0.556 4.671 4.120 -0.008 0.000 0.287 125 V C -0.033 175.958 176.094 -0.172 0.000 1.020 125 V CA -0.440 61.755 62.300 -0.175 0.000 0.850 125 V CB 1.611 33.369 31.823 -0.109 0.000 0.987 125 V HN 0.786 nan 8.190 nan 0.000 0.436 126 S N 4.942 120.554 115.700 -0.147 0.000 2.410 126 S HA 0.370 4.835 4.470 -0.008 0.000 0.304 126 S C 0.131 174.693 174.600 -0.063 0.000 1.095 126 S CA -0.697 57.440 58.200 -0.105 0.000 1.089 126 S CB -0.215 62.926 63.200 -0.098 0.000 0.968 126 S HN 0.817 nan 8.310 nan 0.000 0.480 127 N N 3.479 122.154 118.700 -0.041 0.000 2.416 127 N HA 0.083 4.818 4.740 -0.008 0.000 0.246 127 N C -0.402 175.112 175.510 0.005 0.000 1.260 127 N CA -0.065 52.973 53.050 -0.020 0.000 0.897 127 N CB 0.336 38.816 38.487 -0.011 0.000 1.110 127 N HN 0.672 nan 8.380 nan 0.000 0.439 128 D N 0.106 120.511 120.400 0.007 0.000 2.488 128 D HA 0.202 4.837 4.640 -0.008 0.000 0.238 128 D C 1.195 177.523 176.300 0.047 0.000 1.138 128 D CA 1.467 55.483 54.000 0.026 0.000 0.873 128 D CB 0.129 40.941 40.800 0.019 0.000 1.183 128 D HN 0.680 nan 8.370 nan 0.000 0.458 129 G N 2.518 111.363 108.800 0.074 0.000 2.225 129 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.254 129 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.254 129 G C 0.572 175.535 174.900 0.104 0.000 0.988 129 G CA 0.344 45.496 45.100 0.086 0.000 0.625 129 G HN 0.724 nan 8.290 nan 0.000 0.527 130 T N 1.953 116.574 114.554 0.111 0.000 2.792 130 T HA 0.327 4.672 4.350 -0.008 0.000 0.286 130 T C 1.056 175.891 174.700 0.224 0.000 0.970 130 T CA 1.000 63.174 62.100 0.124 0.000 1.187 130 T CB 0.205 69.124 68.868 0.085 0.000 0.915 130 T HN 0.596 nan 8.240 nan 0.000 0.529 131 N N 1.961 120.765 118.700 0.173 0.000 2.753 131 N HA -0.234 4.501 4.740 -0.008 0.000 0.251 131 N C 1.129 176.700 175.510 0.103 0.000 1.097 131 N CA 1.901 55.066 53.050 0.192 0.000 0.786 131 N CB -1.356 37.317 38.487 0.310 0.000 1.137 131 N HN 1.164 nan 8.380 nan 0.000 0.566 132 G N -2.784 106.062 108.800 0.078 0.000 2.176 132 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.232 132 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.232 132 G C -0.160 174.710 174.900 -0.050 0.000 0.986 132 G CA 0.190 45.286 45.100 -0.006 0.000 0.643 132 G HN 0.411 nan 8.290 nan 0.000 0.522 133 Y N 1.799 122.117 120.300 0.031 0.000 2.336 133 Y HA 0.490 5.037 4.550 -0.006 0.000 0.335 133 Y C -1.766 174.113 175.900 -0.036 0.000 1.046 133 Y CA -2.167 55.924 58.100 -0.015 0.000 1.198 133 Y CB 1.097 39.563 38.460 0.010 0.000 1.182 133 Y HN -0.017 nan 8.280 nan 0.000 0.502 134 P HA 0.266 nan 4.420 nan 0.000 0.271 134 P C 0.131 177.443 177.300 0.020 0.000 1.218 134 P CA 0.142 63.238 63.100 -0.007 0.000 0.780 134 P CB 1.287 32.908 31.700 -0.130 0.000 0.901 135 G N 1.315 110.120 108.800 0.008 0.000 2.694 135 G HA2 0.395 4.350 3.960 -0.008 0.000 0.246 135 G HA3 0.395 4.350 3.960 -0.008 0.000 0.246 135 G C -1.198 173.692 174.900 -0.017 0.000 1.205 135 G CA -0.773 44.319 45.100 -0.014 0.000 0.891 135 G HN 0.579 nan 8.290 nan 0.000 0.515 136 K N -0.248 120.136 120.400 -0.026 0.000 2.319 136 K HA 0.484 4.799 4.320 -0.008 0.000 0.265 136 K C -0.671 175.885 176.600 -0.075 0.000 1.000 136 K CA -0.046 56.215 56.287 -0.043 0.000 0.943 136 K CB 1.130 33.605 32.500 -0.042 0.000 0.950 136 K HN 0.310 nan 8.250 nan 0.000 0.485 137 I N 2.464 122.973 120.570 -0.102 0.000 2.355 137 I HA 0.135 4.300 4.170 -0.008 0.000 0.288 137 I C -0.269 175.750 176.117 -0.164 0.000 0.999 137 I CA -0.705 60.491 61.300 -0.173 0.000 1.163 137 I CB 1.576 39.431 38.000 -0.242 0.000 1.316 137 I HN 0.611 nan 8.210 nan 0.000 0.454 138 E N 7.869 127.979 120.200 -0.150 0.000 2.130 138 E HA 0.469 4.814 4.350 -0.008 0.000 0.284 138 E C -0.843 175.692 176.600 -0.108 0.000 1.018 138 E CA -0.361 55.973 56.400 -0.109 0.000 0.817 138 E CB 1.478 31.137 29.700 -0.067 0.000 1.078 138 E HN 0.504 nan 8.360 nan 0.000 0.396 139 M N 1.691 121.249 119.600 -0.071 0.000 2.508 139 M HA 0.339 4.814 4.480 -0.008 0.000 0.327 139 M C -0.212 176.220 176.300 0.220 0.000 1.160 139 M CA -0.761 54.574 55.300 0.058 0.000 0.980 139 M CB 2.140 34.840 32.600 0.166 0.000 1.693 139 M HN 0.394 nan 8.290 nan 0.000 0.452 140 S N 1.260 117.136 115.700 0.292 0.000 2.547 140 S HA 0.824 5.289 4.470 -0.008 0.000 0.281 140 S C -1.314 173.431 174.600 0.242 0.000 1.118 140 S CA -0.752 57.642 58.200 0.323 0.000 0.947 140 S CB 1.777 65.091 63.200 0.189 0.000 1.053 140 S HN 0.485 nan 8.310 nan 0.000 0.482 141 V N 2.878 122.888 119.914 0.161 0.000 2.483 141 V HA 0.544 4.659 4.120 -0.008 0.000 0.297 141 V C -0.388 175.612 176.094 -0.157 0.000 1.027 141 V CA -0.467 61.714 62.300 -0.199 0.000 0.855 141 V CB 1.877 33.413 31.823 -0.478 0.000 0.995 141 V HN 1.030 nan 8.190 nan 0.000 0.424 142 T N 4.540 118.962 114.554 -0.221 0.000 2.756 142 T HA 0.443 4.788 4.350 -0.008 0.000 0.290 142 T C -0.446 174.122 174.700 -0.221 0.000 0.985 142 T CA -0.340 61.689 62.100 -0.117 0.000 0.955 142 T CB 0.128 69.001 68.868 0.008 0.000 0.930 142 T HN 0.546 nan 8.240 nan 0.000 0.451 143 H N 2.351 121.363 119.070 -0.097 0.000 2.517 143 H HA 0.557 5.108 4.556 -0.008 0.000 0.317 143 H C 0.281 175.561 175.328 -0.080 0.000 1.080 143 H CA -0.310 55.647 56.048 -0.152 0.000 1.301 143 H CB 1.352 30.637 29.762 -0.794 0.000 1.425 143 H HN 0.705 nan 8.280 nan 0.000 0.471 144 S N 3.131 118.996 115.700 0.274 0.000 2.570 144 S HA 0.638 5.103 4.470 -0.008 0.000 0.286 144 S C -1.192 173.689 174.600 0.468 0.000 1.099 144 S CA -0.858 57.498 58.200 0.260 0.000 0.913 144 S CB 2.385 65.676 63.200 0.152 0.000 1.085 144 S HN 0.328 nan 8.310 nan 0.000 0.480 145 F N 2.238 122.296 119.950 0.180 0.000 2.561 145 F HA 0.633 5.155 4.527 -0.008 0.000 0.313 145 F C -1.309 174.559 175.800 0.113 0.000 1.126 145 F CA -0.965 57.132 58.000 0.163 0.000 0.918 145 F CB 1.874 40.941 39.000 0.110 0.000 1.199 145 F HN 0.945 nan 8.300 nan 0.000 0.444 146 D N 2.266 122.400 120.400 -0.444 0.000 2.553 146 D HA 0.256 4.891 4.640 -0.008 0.000 0.249 146 D C 0.085 176.069 176.300 -0.527 0.000 1.062 146 D CA -0.487 53.292 54.000 -0.368 0.000 1.085 146 D CB 0.683 41.392 40.800 -0.152 0.000 1.350 146 D HN 0.346 nan 8.370 nan 0.000 0.575 147 D N -0.766 119.476 120.400 -0.264 0.000 2.310 147 D HA -0.078 4.557 4.640 -0.008 0.000 0.212 147 D C 0.164 176.362 176.300 -0.169 0.000 0.965 147 D CA 0.798 54.677 54.000 -0.202 0.000 0.879 147 D CB 0.053 40.792 40.800 -0.100 0.000 0.921 147 D HN 0.391 nan 8.370 nan 0.000 0.510 148 D N 0.629 120.933 120.400 -0.159 0.000 2.336 148 D HA -0.005 4.630 4.640 -0.008 0.000 0.228 148 D C 0.145 176.403 176.300 -0.069 0.000 1.120 148 D CA -0.064 53.886 54.000 -0.083 0.000 0.839 148 D CB 0.188 40.959 40.800 -0.048 0.000 0.932 148 D HN 0.018 nan 8.370 nan 0.000 0.509 149 N N 0.796 119.399 118.700 -0.162 0.000 2.776 149 N HA -0.176 4.559 4.740 -0.008 0.000 0.250 149 N C -0.484 175.205 175.510 0.298 0.000 1.112 149 N CA 0.724 53.806 53.050 0.054 0.000 0.733 149 N CB -1.297 37.298 38.487 0.181 0.000 1.097 149 N HN 0.391 nan 8.380 nan 0.000 0.558 150 K N -0.044 120.434 120.400 0.129 0.000 2.211 150 K HA 0.295 4.610 4.320 -0.008 0.000 0.275 150 K C -0.140 176.761 176.600 0.502 0.000 1.024 150 K CA -0.618 55.843 56.287 0.290 0.000 0.887 150 K CB 1.061 33.627 32.500 0.111 0.000 1.084 150 K HN 0.166 nan 8.250 nan 0.000 0.463 151 W N 5.714 127.229 121.300 0.358 0.000 2.278 151 W HA 0.288 4.942 4.660 -0.009 0.000 0.317 151 W C -0.910 175.753 176.519 0.240 0.000 1.030 151 W CA -1.053 56.445 57.345 0.255 0.000 1.334 151 W CB 0.558 29.918 29.460 -0.166 0.000 1.215 151 W HN 0.324 nan 8.180 nan 0.000 0.405 152 K N 7.062 127.567 120.400 0.175 0.000 2.182 152 K HA 0.529 4.844 4.320 -0.008 0.000 0.262 152 K C -1.000 175.558 176.600 -0.069 0.000 0.957 152 K CA -0.659 55.597 56.287 -0.052 0.000 0.842 152 K CB 0.967 33.485 32.500 0.030 0.000 1.099 152 K HN 0.591 nan 8.250 nan 0.000 0.438 153 I N 3.530 123.989 120.570 -0.186 0.000 2.382 153 I HA 0.208 4.372 4.170 -0.008 0.000 0.286 153 I C -0.804 175.211 176.117 -0.170 0.000 1.002 153 I CA -0.930 60.223 61.300 -0.245 0.000 1.135 153 I CB 1.361 39.192 38.000 -0.281 0.000 1.288 153 I HN 0.580 nan 8.210 nan 0.000 0.448 154 H N 6.250 125.117 119.070 -0.338 0.000 2.646 154 H HA 0.508 5.060 4.556 -0.008 0.000 0.328 154 H C -1.672 173.525 175.328 -0.219 0.000 0.998 154 H CA -0.529 55.420 56.048 -0.164 0.000 1.225 154 H CB 0.849 30.566 29.762 -0.075 0.000 1.457 154 H HN 0.335 nan 8.280 nan 0.000 0.505 155 Y N 2.475 122.508 120.300 -0.446 0.000 2.361 155 Y HA 0.449 4.994 4.550 -0.008 0.000 0.332 155 Y C 0.238 175.960 175.900 -0.297 0.000 1.101 155 Y CA -0.612 57.366 58.100 -0.202 0.000 1.137 155 Y CB 1.450 39.997 38.460 0.145 0.000 1.207 155 Y HN 0.573 nan 8.280 nan 0.000 0.463 156 E N 1.182 121.461 120.200 0.132 0.000 2.331 156 E HA 0.838 5.183 4.350 -0.008 0.000 0.275 156 E C -1.492 175.220 176.600 0.187 0.000 0.895 156 E CA -1.155 55.338 56.400 0.155 0.000 0.753 156 E CB 2.548 32.294 29.700 0.078 0.000 1.216 156 E HN 0.669 nan 8.360 nan 0.000 0.434 157 A N 2.652 125.541 122.820 0.116 0.000 2.604 157 A HA 0.743 5.058 4.320 -0.008 0.000 0.295 157 A C -1.609 175.897 177.584 -0.130 0.000 1.067 157 A CA -0.579 51.364 52.037 -0.158 0.000 0.683 157 A CB 1.313 19.864 19.000 -0.749 0.000 1.281 157 A HN 0.456 nan 8.150 nan 0.000 0.407 158 I N 1.073 121.540 120.570 -0.172 0.000 2.607 158 I HA 0.480 4.645 4.170 -0.008 0.000 0.290 158 I C -0.181 175.846 176.117 -0.150 0.000 1.129 158 I CA -0.333 60.899 61.300 -0.114 0.000 1.042 158 I CB 1.976 39.944 38.000 -0.053 0.000 1.242 158 I HN 0.639 nan 8.210 nan 0.000 0.421 159 S N 2.888 118.513 115.700 -0.126 0.000 2.532 159 S HA 0.383 4.848 4.470 -0.008 0.000 0.301 159 S C 0.236 174.799 174.600 -0.061 0.000 1.083 159 S CA -0.408 57.726 58.200 -0.111 0.000 1.025 159 S CB 1.679 64.808 63.200 -0.119 0.000 1.056 159 S HN 0.565 nan 8.310 nan 0.000 0.494 160 D N 1.988 122.358 120.400 -0.049 0.000 2.317 160 D HA 0.223 4.858 4.640 -0.008 0.000 0.211 160 D C -0.046 176.242 176.300 -0.020 0.000 0.966 160 D CA 1.103 55.086 54.000 -0.029 0.000 0.876 160 D CB 0.270 41.056 40.800 -0.023 0.000 0.927 160 D HN 0.444 nan 8.370 nan 0.000 0.519 161 K N 0.324 120.709 120.400 -0.025 0.000 2.512 161 K HA 0.220 4.535 4.320 -0.008 0.000 0.263 161 K C -1.213 175.371 176.600 -0.027 0.000 0.966 161 K CA -0.891 55.385 56.287 -0.017 0.000 0.851 161 K CB 2.065 34.557 32.500 -0.014 0.000 1.395 161 K HN -0.225 nan 8.250 nan 0.000 0.440 162 D N 1.458 121.846 120.400 -0.021 0.000 2.488 162 D HA 0.067 4.702 4.640 -0.008 0.000 0.238 162 D C 0.140 176.405 176.300 -0.059 0.000 1.138 162 D CA 0.921 54.906 54.000 -0.024 0.000 0.873 162 D CB 1.241 42.035 40.800 -0.011 0.000 1.183 162 D HN 0.426 nan 8.370 nan 0.000 0.458 163 T N -0.435 114.097 114.554 -0.037 0.000 2.627 163 T HA 0.533 4.878 4.350 -0.008 0.000 0.294 163 T C -1.554 173.165 174.700 0.032 0.000 1.230 163 T CA -0.516 61.563 62.100 -0.036 0.000 1.084 163 T CB 0.673 69.538 68.868 -0.006 0.000 1.693 163 T HN 0.155 nan 8.240 nan 0.000 0.465 164 V N 0.468 120.449 119.914 0.112 0.000 2.680 164 V HA 0.967 5.082 4.120 -0.008 0.000 0.309 164 V C -1.345 174.887 176.094 0.230 0.000 1.052 164 V CA -0.845 61.545 62.300 0.150 0.000 0.908 164 V CB 1.504 33.409 31.823 0.137 0.000 1.001 164 V HN 0.767 nan 8.190 nan 0.000 0.431 165 F N 3.252 123.161 119.950 -0.069 0.000 2.651 165 F HA 0.712 5.234 4.527 -0.009 0.000 0.329 165 F C -0.640 175.004 175.800 -0.260 0.000 1.186 165 F CA -0.433 57.430 58.000 -0.228 0.000 1.046 165 F CB 2.102 40.876 39.000 -0.377 0.000 1.296 165 F HN 0.755 nan 8.300 nan 0.000 0.497 166 N N 6.420 124.675 118.700 -0.742 0.000 2.805 166 N HA 0.284 5.019 4.740 -0.008 0.000 0.216 166 N C -3.254 171.944 175.510 -0.519 0.000 1.447 166 N CA -1.166 51.609 53.050 -0.459 0.000 0.785 166 N CB 1.535 39.927 38.487 -0.159 0.000 1.458 166 N HN 0.131 nan 8.380 nan 0.000 0.547 167 P HA 0.359 nan 4.420 nan 0.000 0.277 167 P C -0.376 176.668 177.300 -0.426 0.000 1.271 167 P CA -0.107 62.656 63.100 -0.562 0.000 0.795 167 P CB 1.492 32.832 31.700 -0.601 0.000 1.101 168 T N -1.874 112.539 114.554 -0.235 0.000 2.792 168 T HA 0.620 4.965 4.350 -0.008 0.000 0.303 168 T C -1.022 173.743 174.700 0.108 0.000 1.310 168 T CA -0.637 61.397 62.100 -0.109 0.000 1.007 168 T CB 0.865 69.695 68.868 -0.064 0.000 1.335 168 T HN 0.467 nan 8.240 nan 0.000 0.504 169 G N 0.819 109.753 108.800 0.222 0.000 2.335 169 G HA2 0.441 4.396 3.960 -0.008 0.000 0.316 169 G HA3 0.441 4.396 3.960 -0.008 0.000 0.316 169 G C -0.215 174.805 174.900 0.200 0.000 1.129 169 G CA -0.164 45.115 45.100 0.299 0.000 0.899 169 G HN 0.764 nan 8.290 nan 0.000 0.448 170 H N 3.031 122.146 119.070 0.075 0.000 2.577 170 H HA 0.200 4.751 4.556 -0.009 0.000 0.306 170 H C 0.625 175.918 175.328 -0.058 0.000 1.109 170 H CA -0.256 55.773 56.048 -0.033 0.000 1.063 170 H CB 0.505 30.225 29.762 -0.071 0.000 1.535 170 H HN 0.292 nan 8.280 nan 0.000 0.532 171 V N 1.545 121.490 119.914 0.051 0.000 2.740 171 V HA -0.015 4.100 4.120 -0.008 0.000 0.303 171 V C -0.738 175.228 176.094 -0.215 0.000 1.054 171 V CA 0.176 62.441 62.300 -0.059 0.000 1.106 171 V CB 0.410 32.129 31.823 -0.175 0.000 0.957 171 V HN 0.263 nan 8.190 nan 0.000 0.486 172 Y N 5.920 126.129 120.300 -0.152 0.000 2.335 172 Y HA 0.538 5.083 4.550 -0.009 0.000 0.338 172 Y C -0.057 175.701 175.900 -0.236 0.000 0.977 172 Y CA -0.307 57.728 58.100 -0.108 0.000 1.114 172 Y CB 1.482 39.922 38.460 -0.032 0.000 1.182 172 Y HN 0.577 nan 8.280 nan 0.000 0.463 173 F N 2.405 122.467 119.950 0.187 0.000 2.399 173 F HA 0.402 4.924 4.527 -0.008 0.000 0.328 173 F C 0.332 176.193 175.800 0.101 0.000 1.084 173 F CA -0.478 57.622 58.000 0.167 0.000 1.053 173 F CB 1.144 40.286 39.000 0.237 0.000 1.209 173 F HN 0.437 nan 8.300 nan 0.000 0.502 174 N N 2.971 121.865 118.700 0.323 0.000 2.932 174 N HA 0.137 4.872 4.740 -0.008 0.000 0.242 174 N C -0.263 175.431 175.510 0.306 0.000 1.351 174 N CA -0.112 53.081 53.050 0.239 0.000 0.785 174 N CB 0.573 39.106 38.487 0.077 0.000 1.501 174 N HN 0.613 nan 8.380 nan 0.000 0.584 175 L N 0.957 122.481 121.223 0.501 0.000 2.633 175 L HA 0.041 4.376 4.340 -0.008 0.000 0.235 175 L C 1.418 178.351 176.870 0.104 0.000 1.163 175 L CA 0.365 55.327 54.840 0.203 0.000 0.859 175 L CB -0.179 41.863 42.059 -0.027 0.000 0.973 175 L HN 0.355 nan 8.230 nan 0.000 0.451 176 N N 0.949 119.768 118.700 0.199 0.000 2.409 176 N HA -0.051 4.684 4.740 -0.008 0.000 0.179 176 N C 1.572 177.137 175.510 0.091 0.000 1.032 176 N CA 1.083 54.209 53.050 0.126 0.000 0.898 176 N CB 0.191 38.774 38.487 0.159 0.000 0.971 176 N HN 0.414 nan 8.380 nan 0.000 0.441 177 G N 1.197 110.065 108.800 0.113 0.000 2.179 177 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.257 177 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.257 177 G C -0.463 174.521 174.900 0.141 0.000 1.010 177 G CA 0.585 45.758 45.100 0.122 0.000 0.736 177 G HN 0.493 nan 8.290 nan 0.000 0.513 178 D N -1.578 118.889 120.400 0.112 0.000 2.931 178 D HA 0.578 5.213 4.640 -0.008 0.000 0.215 178 D C 0.847 177.180 176.300 0.055 0.000 1.297 178 D CA 0.371 54.433 54.000 0.103 0.000 0.892 178 D CB 0.862 41.716 40.800 0.089 0.000 1.642 178 D HN 0.509 nan 8.370 nan 0.000 0.560 179 A N 2.356 125.191 122.820 0.024 0.000 2.067 179 A HA -0.055 4.260 4.320 -0.008 0.000 0.219 179 A C 1.767 179.355 177.584 0.007 0.000 1.158 179 A CA 1.622 53.629 52.037 -0.050 0.000 0.661 179 A CB -0.290 18.637 19.000 -0.122 0.000 0.801 179 A HN 0.570 nan 8.150 nan 0.000 0.452 180 S N -0.685 115.042 115.700 0.045 0.000 2.607 180 S HA 0.077 4.542 4.470 -0.008 0.000 0.224 180 S C 0.244 174.872 174.600 0.046 0.000 0.969 180 S CA 0.049 58.278 58.200 0.049 0.000 0.927 180 S CB -0.157 63.076 63.200 0.056 0.000 0.772 180 S HN 0.563 nan 8.310 nan 0.000 0.533 181 E N 2.104 122.333 120.200 0.048 0.000 2.155 181 E HA 0.350 4.695 4.350 -0.008 0.000 0.264 181 E C -0.710 175.927 176.600 0.063 0.000 0.886 181 E CA -0.423 56.014 56.400 0.062 0.000 0.752 181 E CB 1.716 31.462 29.700 0.078 0.000 1.133 181 E HN 0.341 nan 8.360 nan 0.000 0.414 182 S N 1.822 117.563 115.700 0.068 0.000 2.563 182 S HA -0.037 4.428 4.470 -0.008 0.000 0.284 182 S C 1.182 175.835 174.600 0.089 0.000 1.331 182 S CA -0.407 57.838 58.200 0.076 0.000 1.047 182 S CB 0.802 64.061 63.200 0.099 0.000 0.859 182 S HN 0.461 nan 8.310 nan 0.000 0.514 183 V N 2.551 122.473 119.914 0.015 0.000 3.646 183 V HA 0.129 4.244 4.120 -0.008 0.000 0.277 183 V C 1.831 177.946 176.094 0.034 0.000 1.274 183 V CA 1.108 63.278 62.300 -0.218 0.000 1.164 183 V CB -1.380 30.108 31.823 -0.558 0.000 0.926 183 V HN 0.994 nan 8.190 nan 0.000 0.442 184 E N 3.055 123.394 120.200 0.230 0.000 2.267 184 E HA -0.303 4.042 4.350 -0.008 0.000 0.197 184 E C 1.576 178.282 176.600 0.176 0.000 0.998 184 E CA 1.826 58.391 56.400 0.275 0.000 0.830 184 E CB -0.601 29.321 29.700 0.371 0.000 0.751 184 E HN 0.785 nan 8.360 nan 0.000 0.491 185 N N 0.516 119.351 118.700 0.225 0.000 2.467 185 N HA -0.072 4.663 4.740 -0.008 0.000 0.184 185 N C -0.215 175.424 175.510 0.215 0.000 1.106 185 N CA 0.360 53.525 53.050 0.192 0.000 0.892 185 N CB -0.422 38.160 38.487 0.158 0.000 0.969 185 N HN 0.194 nan 8.380 nan 0.000 0.454 186 H N 0.004 119.082 119.070 0.013 0.000 2.615 186 H HA 0.592 5.143 4.556 -0.008 0.000 0.363 186 H C 0.799 176.106 175.328 -0.035 0.000 1.148 186 H CA -0.386 55.655 56.048 -0.011 0.000 1.401 186 H CB 0.686 30.441 29.762 -0.012 0.000 1.461 186 H HN 0.233 nan 8.280 nan 0.000 0.588 187 G N 0.839 109.690 108.800 0.085 0.000 2.371 187 G HA2 0.479 4.434 3.960 -0.008 0.000 0.326 187 G HA3 0.479 4.434 3.960 -0.008 0.000 0.326 187 G C -1.199 173.703 174.900 0.002 0.000 1.127 187 G CA -0.485 44.637 45.100 0.037 0.000 0.885 187 G HN 0.520 nan 8.290 nan 0.000 0.477 188 L N 1.192 122.400 121.223 -0.026 0.000 2.408 188 L HA 0.789 5.124 4.340 -0.008 0.000 0.268 188 L C -0.374 176.471 176.870 -0.042 0.000 0.986 188 L CA -0.970 53.787 54.840 -0.139 0.000 0.820 188 L CB 2.154 43.919 42.059 -0.490 0.000 1.303 188 L HN 0.538 nan 8.230 nan 0.000 0.411 189 R N 4.129 124.581 120.500 -0.079 0.000 2.621 189 R HA 0.792 5.127 4.340 -0.008 0.000 0.292 189 R C -2.157 174.094 176.300 -0.081 0.000 0.969 189 R CA -0.834 55.253 56.100 -0.021 0.000 0.887 189 R CB 1.803 32.075 30.300 -0.047 0.000 1.180 189 R HN 0.733 nan 8.270 nan 0.000 0.450 190 L N 2.970 124.178 121.223 -0.024 0.000 2.516 190 L HA 0.474 4.809 4.340 -0.008 0.000 0.267 190 L C -0.960 175.899 176.870 -0.018 0.000 0.957 190 L CA -0.020 54.778 54.840 -0.070 0.000 0.860 190 L CB 2.041 44.005 42.059 -0.159 0.000 1.265 190 L HN 0.754 nan 8.230 nan 0.000 0.403 191 A N 4.454 127.254 122.820 -0.034 0.000 3.029 191 A HA 0.743 5.058 4.320 -0.008 0.000 0.251 191 A C 0.256 177.861 177.584 0.036 0.000 1.749 191 A CA 0.477 52.510 52.037 -0.008 0.000 1.386 191 A CB -1.056 17.924 19.000 -0.034 0.000 1.043 191 A HN 1.055 nan 8.150 nan 0.000 0.638 192 A N -0.558 122.307 122.820 0.075 0.000 2.398 192 A HA 0.651 4.966 4.320 -0.008 0.000 0.301 192 A C 0.560 178.233 177.584 0.148 0.000 1.041 192 A CA -0.247 51.876 52.037 0.143 0.000 0.711 192 A CB 1.100 20.257 19.000 0.262 0.000 1.240 192 A HN 0.339 nan 8.150 nan 0.000 0.420 193 S N 0.583 116.357 115.700 0.124 0.000 2.523 193 S HA 0.220 4.685 4.470 -0.008 0.000 0.217 193 S C 0.665 175.332 174.600 0.112 0.000 0.996 193 S CA 0.242 58.498 58.200 0.093 0.000 0.921 193 S CB 0.127 63.362 63.200 0.058 0.000 0.829 193 S HN 0.706 nan 8.310 nan 0.000 0.495 194 R N 0.291 120.887 120.500 0.160 0.000 2.837 194 R HA 0.715 5.049 4.340 -0.008 0.000 0.271 194 R C -1.007 175.436 176.300 0.239 0.000 0.993 194 R CA -0.785 55.421 56.100 0.176 0.000 0.931 194 R CB 1.746 32.122 30.300 0.126 0.000 1.206 194 R HN 0.311 nan 8.270 nan 0.000 0.474 195 F N -1.869 118.012 119.950 -0.114 0.000 2.692 195 F HA 0.772 5.294 4.527 -0.008 0.000 0.320 195 F C -1.500 174.196 175.800 -0.174 0.000 1.123 195 F CA -1.380 56.442 58.000 -0.297 0.000 0.961 195 F CB 1.410 39.962 39.000 -0.747 0.000 1.383 195 F HN 0.129 nan 8.300 nan 0.000 0.483 196 V N 3.197 122.757 119.914 -0.590 0.000 2.326 196 V HA 0.392 4.507 4.120 -0.008 0.000 0.281 196 V C -2.275 173.368 176.094 -0.751 0.000 1.015 196 V CA -1.808 60.168 62.300 -0.539 0.000 0.823 196 V CB 1.032 32.704 31.823 -0.253 0.000 1.009 196 V HN 0.524 nan 8.190 nan 0.000 0.436 197 P HA 0.325 nan 4.420 nan 0.000 0.277 197 P C -0.674 176.499 177.300 -0.212 0.000 1.240 197 P CA -0.273 62.523 63.100 -0.507 0.000 0.798 197 P CB 1.102 32.590 31.700 -0.353 0.000 0.979 198 L N 2.158 123.327 121.223 -0.091 0.000 2.357 198 L HA 0.309 4.644 4.340 -0.008 0.000 0.273 198 L C 2.071 178.912 176.870 -0.049 0.000 1.080 198 L CA -0.574 54.210 54.840 -0.094 0.000 0.803 198 L CB 0.838 42.821 42.059 -0.126 0.000 1.174 198 L HN 0.462 nan 8.230 nan 0.000 0.443 199 K N 0.733 121.102 120.400 -0.052 0.000 2.026 199 K HA -0.138 4.177 4.320 -0.008 0.000 0.208 199 K C -0.101 176.492 176.600 -0.011 0.000 1.048 199 K CA 1.944 58.212 56.287 -0.031 0.000 0.929 199 K CB 0.285 32.765 32.500 -0.034 0.000 0.713 199 K HN 0.922 nan 8.250 nan 0.000 0.439 200 D N -3.210 117.182 120.400 -0.013 0.000 3.182 200 D HA -0.085 4.550 4.640 -0.008 0.000 0.352 200 D C 0.152 176.451 176.300 -0.002 0.000 1.421 200 D CA -0.528 53.473 54.000 0.002 0.000 0.912 200 D CB -0.128 40.673 40.800 0.002 0.000 1.461 200 D HN -0.097 nan 8.370 nan 0.000 0.548 201 Q N -0.112 119.693 119.800 0.008 0.000 2.368 201 Q HA -0.074 4.261 4.340 -0.008 0.000 0.210 201 Q C 1.469 177.466 176.000 -0.005 0.000 0.982 201 Q CA 2.469 58.278 55.803 0.010 0.000 0.884 201 Q CB -2.046 26.708 28.738 0.026 0.000 0.933 201 Q HN 0.700 nan 8.270 nan 0.000 0.460 202 T N -2.682 111.862 114.554 -0.016 0.000 3.085 202 T HA 0.062 4.407 4.350 -0.008 0.000 0.263 202 T C 0.252 174.922 174.700 -0.051 0.000 1.127 202 T CA 0.525 62.609 62.100 -0.027 0.000 1.103 202 T CB -0.218 68.634 68.868 -0.025 0.000 0.921 202 T HN 0.488 nan 8.240 nan 0.000 0.510 203 E N 0.385 120.550 120.200 -0.059 0.000 3.286 203 E HA -0.172 4.173 4.350 -0.008 0.000 0.292 203 E C 0.171 176.707 176.600 -0.105 0.000 0.928 203 E CA 0.563 56.906 56.400 -0.095 0.000 0.982 203 E CB -2.141 27.489 29.700 -0.117 0.000 1.500 203 E HN 0.920 nan 8.360 nan 0.000 0.441 204 I N -2.181 118.341 120.570 -0.081 0.000 2.764 204 I HA 0.342 4.507 4.170 -0.008 0.000 0.294 204 I C 1.194 177.260 176.117 -0.084 0.000 1.045 204 I CA -1.195 60.059 61.300 -0.078 0.000 1.340 204 I CB 0.613 38.578 38.000 -0.058 0.000 1.436 204 I HN -0.119 nan 8.210 nan 0.000 0.567 205 V N 2.195 122.058 119.914 -0.085 0.000 2.843 205 V HA 0.193 4.308 4.120 -0.008 0.000 0.305 205 V C 1.461 177.509 176.094 -0.077 0.000 1.065 205 V CA -0.168 62.075 62.300 -0.094 0.000 1.116 205 V CB 0.896 32.661 31.823 -0.096 0.000 0.968 205 V HN 1.030 nan 8.190 nan 0.000 0.487 206 R N 2.465 122.913 120.500 -0.087 0.000 2.090 206 R HA 0.209 4.544 4.340 -0.008 0.000 0.228 206 R C 1.591 177.857 176.300 -0.056 0.000 1.110 206 R CA 1.779 57.840 56.100 -0.066 0.000 0.973 206 R CB -0.219 30.038 30.300 -0.071 0.000 0.869 206 R HN 1.384 nan 8.270 nan 0.000 0.440 207 G N -0.035 108.726 108.800 -0.065 0.000 2.624 207 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.190 207 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.190 207 G C -0.749 174.123 174.900 -0.048 0.000 1.008 207 G CA 0.052 45.123 45.100 -0.048 0.000 0.731 207 G HN 0.540 nan 8.290 nan 0.000 0.478 208 D N 0.247 120.610 120.400 -0.061 0.000 2.467 208 D HA 0.684 5.319 4.640 -0.008 0.000 0.245 208 D C -0.235 176.018 176.300 -0.078 0.000 1.038 208 D CA -0.945 53.023 54.000 -0.053 0.000 1.038 208 D CB 1.625 42.404 40.800 -0.036 0.000 1.278 208 D HN 0.252 nan 8.370 nan 0.000 0.564 209 I N 0.269 120.811 120.570 -0.047 0.000 2.406 209 I HA 0.291 4.456 4.170 -0.008 0.000 0.290 209 I C -0.624 175.497 176.117 0.006 0.000 0.999 209 I CA -1.091 60.185 61.300 -0.040 0.000 1.124 209 I CB 2.065 40.057 38.000 -0.013 0.000 1.289 209 I HN 0.054 nan 8.210 nan 0.000 0.441 210 V N 4.873 124.817 119.914 0.050 0.000 2.513 210 V HA 0.251 4.366 4.120 -0.008 0.000 0.299 210 V C -0.070 176.144 176.094 0.201 0.000 1.035 210 V CA -0.726 61.666 62.300 0.153 0.000 0.889 210 V CB 1.988 33.961 31.823 0.250 0.000 0.988 210 V HN 0.652 nan 8.190 nan 0.000 0.440 211 D N 3.203 123.673 120.400 0.116 0.000 2.348 211 D HA 0.186 4.821 4.640 -0.008 0.000 0.253 211 D C 0.623 176.950 176.300 0.045 0.000 1.161 211 D CA -0.110 53.936 54.000 0.077 0.000 0.876 211 D CB 1.535 42.361 40.800 0.044 0.000 1.160 211 D HN 0.589 nan 8.370 nan 0.000 0.459 212 I N 0.492 121.066 120.570 0.007 0.000 4.018 212 I HA 0.220 4.385 4.170 -0.008 0.000 0.337 212 I C 0.587 176.660 176.117 -0.072 0.000 1.327 212 I CA -0.512 60.733 61.300 -0.092 0.000 1.100 212 I CB 0.005 37.880 38.000 -0.208 0.000 1.025 212 I HN -0.025 nan 8.210 nan 0.000 0.396 213 K N 3.294 123.674 120.400 -0.032 0.000 2.511 213 K HA -0.001 4.314 4.320 -0.008 0.000 0.280 213 K C 0.067 176.631 176.600 -0.060 0.000 1.008 213 K CA 0.622 56.885 56.287 -0.040 0.000 1.050 213 K CB -0.119 32.370 32.500 -0.019 0.000 0.889 213 K HN 0.341 nan 8.250 nan 0.000 0.484 214 N N 0.655 119.308 118.700 -0.079 0.000 2.754 214 N HA -0.170 4.565 4.740 -0.008 0.000 0.248 214 N C -0.402 175.049 175.510 -0.099 0.000 1.093 214 N CA 1.603 54.601 53.050 -0.086 0.000 0.699 214 N CB -1.565 36.887 38.487 -0.059 0.000 1.016 214 N HN 0.858 nan 8.380 nan 0.000 0.552 215 T N -4.628 109.845 114.554 -0.135 0.000 2.858 215 T HA 0.417 4.762 4.350 -0.008 0.000 0.285 215 T C 0.651 175.229 174.700 -0.203 0.000 1.052 215 T CA -0.657 61.356 62.100 -0.145 0.000 1.009 215 T CB 1.776 70.556 68.868 -0.147 0.000 1.241 215 T HN -0.202 nan 8.240 nan 0.000 0.542 216 D N 0.108 120.398 120.400 -0.184 0.000 2.351 216 D HA 0.029 4.664 4.640 -0.008 0.000 0.216 216 D C 1.273 177.373 176.300 -0.333 0.000 0.968 216 D CA 0.752 54.619 54.000 -0.223 0.000 0.899 216 D CB -0.069 40.654 40.800 -0.128 0.000 0.907 216 D HN 0.438 nan 8.370 nan 0.000 0.514 217 L N 0.264 121.311 121.223 -0.293 0.000 2.818 217 L HA 0.143 4.478 4.340 -0.008 0.000 0.243 217 L C 0.359 177.074 176.870 -0.258 0.000 1.185 217 L CA -0.301 54.405 54.840 -0.223 0.000 0.988 217 L CB 0.427 42.397 42.059 -0.148 0.000 1.292 217 L HN -0.237 nan 8.230 nan 0.000 0.519 218 D N -0.071 120.084 120.400 -0.408 0.000 2.313 218 D HA 0.136 4.771 4.640 -0.008 0.000 0.239 218 D C -0.012 176.018 176.300 -0.451 0.000 1.142 218 D CA -0.150 53.687 54.000 -0.273 0.000 0.847 218 D CB 0.778 41.463 40.800 -0.193 0.000 1.082 218 D HN -0.005 nan 8.370 nan 0.000 0.480 219 F N 2.331 122.214 119.950 -0.112 0.000 2.698 219 F HA 0.306 4.828 4.527 -0.009 0.000 0.304 219 F C 1.953 177.692 175.800 -0.102 0.000 1.108 219 F CA -0.489 57.434 58.000 -0.128 0.000 1.263 219 F CB 0.387 39.278 39.000 -0.182 0.000 1.013 219 F HN 0.236 nan 8.300 nan 0.000 0.532 220 R N 0.110 120.628 120.500 0.030 0.000 2.170 220 R HA -0.122 4.213 4.340 -0.008 0.000 0.242 220 R C 0.800 177.099 176.300 -0.001 0.000 1.145 220 R CA 1.094 57.201 56.100 0.012 0.000 0.984 220 R CB -0.063 30.234 30.300 -0.005 0.000 0.869 220 R HN 0.291 nan 8.270 nan 0.000 0.455 221 Q N 0.596 120.388 119.800 -0.013 0.000 2.331 221 Q HA 0.093 4.428 4.340 -0.008 0.000 0.267 221 Q C -1.084 174.919 176.000 0.006 0.000 1.006 221 Q CA -0.438 55.353 55.803 -0.019 0.000 0.818 221 Q CB 1.781 30.494 28.738 -0.042 0.000 1.276 221 Q HN 0.112 nan 8.270 nan 0.000 0.450 222 E N 3.581 123.789 120.200 0.014 0.000 2.708 222 E HA -0.136 4.209 4.350 -0.008 0.000 0.260 222 E C -0.891 175.739 176.600 0.050 0.000 0.937 222 E CA 0.869 57.294 56.400 0.041 0.000 0.953 222 E CB 0.497 30.201 29.700 0.005 0.000 0.915 222 E HN 0.433 nan 8.360 nan 0.000 0.487 223 K N 3.442 123.923 120.400 0.134 0.000 2.536 223 K HA 0.219 4.534 4.320 -0.008 0.000 0.269 223 K C -1.184 175.509 176.600 0.155 0.000 0.965 223 K CA -0.939 55.408 56.287 0.099 0.000 0.860 223 K CB 1.335 33.808 32.500 -0.046 0.000 1.423 223 K HN 0.434 nan 8.250 nan 0.000 0.438 224 Q N 1.663 121.509 119.800 0.077 0.000 2.314 224 Q HA 0.194 4.529 4.340 -0.008 0.000 0.258 224 Q C 0.807 176.836 176.000 0.048 0.000 0.954 224 Q CA -0.091 55.747 55.803 0.058 0.000 0.890 224 Q CB 1.107 29.866 28.738 0.035 0.000 1.210 224 Q HN 0.728 nan 8.270 nan 0.000 0.410 225 L N 1.784 122.979 121.223 -0.046 0.000 2.127 225 L HA -0.243 4.092 4.340 -0.008 0.000 0.211 225 L C 2.148 178.788 176.870 -0.382 0.000 1.089 225 L CA 1.384 56.037 54.840 -0.311 0.000 0.757 225 L CB -0.500 41.244 42.059 -0.525 0.000 0.899 225 L HN 0.797 nan 8.230 nan 0.000 0.434 226 S N -0.632 115.024 115.700 -0.074 0.000 2.402 226 S HA -0.237 4.228 4.470 -0.008 0.000 0.233 226 S C 1.533 176.161 174.600 0.046 0.000 1.030 226 S CA 1.616 59.866 58.200 0.083 0.000 1.003 226 S CB -0.809 62.455 63.200 0.107 0.000 0.813 226 S HN 0.544 nan 8.310 nan 0.000 0.477 227 N N 2.336 121.024 118.700 -0.020 0.000 2.013 227 N HA -0.119 4.616 4.740 -0.008 0.000 0.195 227 N C 2.178 177.671 175.510 -0.028 0.000 1.051 227 N CA 1.272 54.303 53.050 -0.032 0.000 0.851 227 N CB -0.513 37.919 38.487 -0.092 0.000 1.044 227 N HN 0.555 nan 8.380 nan 0.000 0.422 228 A N 1.290 124.064 122.820 -0.077 0.000 1.917 228 A HA -0.156 4.159 4.320 -0.008 0.000 0.219 228 A C 1.964 179.604 177.584 0.093 0.000 1.182 228 A CA 1.352 53.367 52.037 -0.036 0.000 0.633 228 A CB -1.182 17.813 19.000 -0.009 0.000 0.819 228 A HN 0.336 nan 8.150 nan 0.000 0.448 229 F N 0.030 120.003 119.950 0.039 0.000 2.202 229 F HA -0.162 4.360 4.527 -0.009 0.000 0.301 229 F C 1.651 177.506 175.800 0.091 0.000 1.082 229 F CA 0.726 58.758 58.000 0.054 0.000 1.313 229 F CB -0.078 38.952 39.000 0.050 0.000 1.024 229 F HN 0.269 nan 8.300 nan 0.000 0.495 230 N N -0.012 118.833 118.700 0.242 0.000 2.268 230 N HA -0.004 4.731 4.740 -0.008 0.000 0.204 230 N C 0.361 175.936 175.510 0.108 0.000 1.124 230 N CA 0.101 53.247 53.050 0.161 0.000 0.838 230 N CB 0.360 38.917 38.487 0.117 0.000 0.994 230 N HN -0.019 nan 8.380 nan 0.000 0.489 231 S N 1.570 117.334 115.700 0.107 0.000 2.585 231 S HA 0.065 4.530 4.470 -0.008 0.000 0.273 231 S C 1.142 175.787 174.600 0.074 0.000 1.339 231 S CA -0.372 57.867 58.200 0.064 0.000 1.028 231 S CB 0.544 63.771 63.200 0.045 0.000 0.906 231 S HN 0.433 nan 8.310 nan 0.000 0.528 232 N N 3.090 121.820 118.700 0.049 0.000 2.205 232 N HA 0.127 4.862 4.740 -0.008 0.000 0.201 232 N C 0.018 175.557 175.510 0.048 0.000 1.128 232 N CA -0.042 53.038 53.050 0.050 0.000 0.867 232 N CB -0.441 38.068 38.487 0.037 0.000 0.996 232 N HN 0.536 nan 8.380 nan 0.000 0.503 233 M N 1.334 120.958 119.600 0.041 0.000 2.255 233 M HA -0.077 4.398 4.480 -0.008 0.000 0.356 233 M C 1.371 177.714 176.300 0.071 0.000 1.338 233 M CA 0.179 55.504 55.300 0.041 0.000 0.962 233 M CB 0.595 33.206 32.600 0.018 0.000 1.877 233 M HN 0.313 nan 8.290 nan 0.000 0.463 234 E N 1.807 122.051 120.200 0.073 0.000 2.160 234 E HA -0.262 4.083 4.350 -0.008 0.000 0.195 234 E C 1.295 177.969 176.600 0.124 0.000 0.991 234 E CA 1.435 57.888 56.400 0.087 0.000 0.810 234 E CB -0.144 29.600 29.700 0.073 0.000 0.742 234 E HN 0.630 nan 8.360 nan 0.000 0.466 235 Q N 0.404 120.293 119.800 0.149 0.000 2.124 235 Q HA -0.060 4.275 4.340 -0.008 0.000 0.202 235 Q C 2.422 178.569 176.000 0.245 0.000 0.977 235 Q CA 1.434 57.372 55.803 0.224 0.000 0.850 235 Q CB -0.156 28.752 28.738 0.283 0.000 0.901 235 Q HN 0.368 nan 8.270 nan 0.000 0.429 236 V N 0.814 120.833 119.914 0.176 0.000 2.379 236 V HA -0.223 3.892 4.120 -0.008 0.000 0.245 236 V C 2.300 178.515 176.094 0.202 0.000 1.044 236 V CA 1.524 63.946 62.300 0.203 0.000 1.036 236 V CB -0.422 31.499 31.823 0.163 0.000 0.664 236 V HN 0.360 nan 8.190 nan 0.000 0.453 237 Q N -0.839 119.054 119.800 0.155 0.000 2.224 237 Q HA -0.189 4.145 4.340 -0.008 0.000 0.203 237 Q C 2.216 178.295 176.000 0.131 0.000 0.970 237 Q CA 1.306 57.188 55.803 0.131 0.000 0.865 237 Q CB -0.181 28.616 28.738 0.098 0.000 0.922 237 Q HN 0.530 nan 8.270 nan 0.000 0.445 238 L N 0.153 121.464 121.223 0.147 0.000 2.046 238 L HA -0.142 4.193 4.340 -0.008 0.000 0.208 238 L C 1.979 178.930 176.870 0.135 0.000 1.077 238 L CA 1.710 56.629 54.840 0.131 0.000 0.747 238 L CB -0.268 41.876 42.059 0.140 0.000 0.896 238 L HN 0.186 nan 8.230 nan 0.000 0.432 239 V N -4.840 115.185 119.914 0.185 0.000 3.643 239 V HA 0.264 4.379 4.120 -0.008 0.000 0.280 239 V C 0.795 177.018 176.094 0.214 0.000 1.351 239 V CA 0.152 62.563 62.300 0.186 0.000 1.073 239 V CB -0.647 31.293 31.823 0.195 0.000 0.863 239 V HN 0.517 nan 8.190 nan 0.000 0.436 240 K N 0.740 121.274 120.400 0.222 0.000 3.203 240 K HA -0.054 4.261 4.320 -0.008 0.000 0.270 240 K C 0.478 177.290 176.600 0.353 0.000 1.132 240 K CA 0.391 56.834 56.287 0.258 0.000 0.794 240 K CB -2.016 30.619 32.500 0.225 0.000 1.270 240 K HN 1.295 nan 8.250 nan 0.000 0.491 241 G N -0.350 108.638 108.800 0.313 0.000 2.366 241 G HA2 0.240 4.195 3.960 -0.008 0.000 0.190 241 G HA3 0.240 4.195 3.960 -0.008 0.000 0.190 241 G C -1.441 173.661 174.900 0.338 0.000 1.299 241 G CA -0.639 44.626 45.100 0.276 0.000 1.056 241 G HN 0.094 nan 8.290 nan 0.000 0.468 242 I N 0.717 121.474 120.570 0.311 0.000 2.569 242 I HA 0.648 4.813 4.170 -0.008 0.000 0.296 242 I C -1.137 175.233 176.117 0.421 0.000 1.028 242 I CA -0.488 61.067 61.300 0.425 0.000 1.082 242 I CB 2.300 40.497 38.000 0.329 0.000 1.264 242 I HN 0.435 nan 8.210 nan 0.000 0.429 243 D N 3.686 124.405 120.400 0.531 0.000 3.449 243 D HA 0.270 4.905 4.640 -0.008 0.000 0.262 243 D C -1.154 175.055 176.300 -0.152 0.000 1.343 243 D CA -0.330 53.819 54.000 0.248 0.000 0.787 243 D CB 0.197 41.121 40.800 0.206 0.000 1.412 243 D HN 0.555 nan 8.370 nan 0.000 0.652 244 H N -0.794 118.401 119.070 0.207 0.000 2.980 244 H HA 0.565 5.116 4.556 -0.008 0.000 0.367 244 H C -2.498 172.882 175.328 0.086 0.000 1.206 244 H CA -1.552 54.545 56.048 0.082 0.000 1.126 244 H CB 2.039 31.841 29.762 0.066 0.000 1.838 244 H HN -0.081 nan 8.280 nan 0.000 0.552 245 P HA 0.181 nan 4.420 nan 0.000 0.287 245 P C -1.020 176.257 177.300 -0.038 0.000 1.281 245 P CA -0.133 63.009 63.100 0.070 0.000 0.781 245 P CB 0.331 32.032 31.700 0.000 0.000 0.903 246 F N 2.425 122.481 119.950 0.177 0.000 2.443 246 F HA 0.377 4.899 4.527 -0.008 0.000 0.335 246 F C 0.546 176.423 175.800 0.127 0.000 1.104 246 F CA -0.682 57.432 58.000 0.189 0.000 1.013 246 F CB 1.104 40.198 39.000 0.156 0.000 1.136 246 F HN -0.007 nan 8.300 nan 0.000 0.470 247 L N 5.008 126.377 121.223 0.243 0.000 2.265 247 L HA 0.368 4.703 4.340 -0.008 0.000 0.288 247 L C -0.334 176.629 176.870 0.155 0.000 1.058 247 L CA -0.627 54.308 54.840 0.159 0.000 0.809 247 L CB 0.591 42.712 42.059 0.102 0.000 1.179 247 L HN 0.442 nan 8.230 nan 0.000 0.429 248 L N 3.288 124.582 121.223 0.119 0.000 2.490 248 L HA 0.013 4.348 4.340 -0.008 0.000 0.274 248 L C 1.018 177.926 176.870 0.064 0.000 1.201 248 L CA -0.203 54.688 54.840 0.084 0.000 0.869 248 L CB 0.562 42.655 42.059 0.055 0.000 1.123 248 L HN 0.634 nan 8.230 nan 0.000 0.484 249 D N 1.227 121.659 120.400 0.053 0.000 2.123 249 D HA -0.068 4.567 4.640 -0.008 0.000 0.200 249 D C 0.392 176.710 176.300 0.029 0.000 0.976 249 D CA 1.443 55.468 54.000 0.041 0.000 0.831 249 D CB 0.221 41.042 40.800 0.034 0.000 0.974 249 D HN 0.552 nan 8.370 nan 0.000 0.469 250 Q N 0.235 120.048 119.800 0.021 0.000 2.330 250 Q HA 0.452 4.787 4.340 -0.008 0.000 0.269 250 Q C -0.582 175.428 176.000 0.017 0.000 1.022 250 Q CA -0.372 55.442 55.803 0.017 0.000 0.796 250 Q CB 2.808 31.554 28.738 0.012 0.000 1.271 250 Q HN 0.016 nan 8.270 nan 0.000 0.450 251 L N 1.432 122.666 121.223 0.019 0.000 2.399 251 L HA 0.859 5.194 4.340 -0.008 0.000 0.266 251 L C 0.503 177.386 176.870 0.022 0.000 1.114 251 L CA -0.431 54.421 54.840 0.020 0.000 0.804 251 L CB 1.122 43.192 42.059 0.019 0.000 1.146 251 L HN 0.875 nan 8.230 nan 0.000 0.451 252 G N 1.069 109.885 108.800 0.026 0.000 2.435 252 G HA2 -0.024 3.931 3.960 -0.008 0.000 0.603 252 G HA3 -0.024 3.931 3.960 -0.008 0.000 0.603 252 G C -0.429 174.507 174.900 0.059 0.000 1.496 252 G CA -0.836 44.284 45.100 0.034 0.000 0.896 252 G HN 0.422 nan 8.290 nan 0.000 0.657 253 L N 1.063 122.322 121.223 0.060 0.000 2.275 253 L HA 0.104 4.439 4.340 -0.008 0.000 0.215 253 L C 2.485 179.447 176.870 0.152 0.000 1.119 253 L CA 2.665 57.560 54.840 0.092 0.000 0.790 253 L CB -0.256 41.824 42.059 0.035 0.000 0.919 253 L HN 0.758 nan 8.230 nan 0.000 0.443 254 D N -1.509 118.957 120.400 0.111 0.000 2.347 254 D HA -0.115 4.520 4.640 -0.008 0.000 0.215 254 D C 0.971 177.423 176.300 0.252 0.000 0.976 254 D CA 0.320 54.392 54.000 0.120 0.000 0.884 254 D CB -0.258 40.574 40.800 0.052 0.000 0.915 254 D HN 0.159 nan 8.370 nan 0.000 0.526 255 K N 1.328 121.864 120.400 0.226 0.000 2.201 255 K HA 0.068 4.383 4.320 -0.008 0.000 0.278 255 K C -0.344 176.243 176.600 -0.022 0.000 1.027 255 K CA -0.431 55.935 56.287 0.132 0.000 0.909 255 K CB 1.176 33.699 32.500 0.038 0.000 1.062 255 K HN 0.043 nan 8.250 nan 0.000 0.465 256 E N 4.297 124.385 120.200 -0.187 0.000 2.220 256 E HA -0.046 4.299 4.350 -0.008 0.000 0.272 256 E C 0.264 176.593 176.600 -0.451 0.000 1.099 256 E CA -0.056 55.889 56.400 -0.757 0.000 0.907 256 E CB 0.763 30.159 29.700 -0.507 0.000 1.022 256 E HN 0.488 nan 8.360 nan 0.000 0.428 257 Q N 2.505 122.008 119.800 -0.495 0.000 2.302 257 Q HA 0.169 4.504 4.340 -0.008 0.000 0.202 257 Q C 0.072 175.922 176.000 -0.250 0.000 0.936 257 Q CA 0.766 56.406 55.803 -0.271 0.000 0.886 257 Q CB 0.886 29.508 28.738 -0.193 0.000 0.986 257 Q HN 0.559 nan 8.270 nan 0.000 0.487 258 A N 0.451 123.057 122.820 -0.356 0.000 2.610 258 A HA 0.731 5.046 4.320 -0.008 0.000 0.291 258 A C -1.337 176.014 177.584 -0.389 0.000 1.086 258 A CA -0.686 51.155 52.037 -0.327 0.000 0.677 258 A CB 1.885 20.672 19.000 -0.355 0.000 1.278 258 A HN 0.071 nan 8.150 nan 0.000 0.414 259 R N 0.786 121.097 120.500 -0.315 0.000 2.515 259 R HA 0.546 4.881 4.340 -0.008 0.000 0.278 259 R C -2.458 173.717 176.300 -0.208 0.000 1.107 259 R CA -0.637 55.301 56.100 -0.270 0.000 0.945 259 R CB 1.437 31.627 30.300 -0.183 0.000 1.219 259 R HN 0.727 nan 8.270 nan 0.000 0.434 260 L N 3.269 124.364 121.223 -0.214 0.000 2.287 260 L HA 0.552 4.887 4.340 -0.008 0.000 0.287 260 L C -1.142 175.688 176.870 -0.066 0.000 1.022 260 L CA 0.242 55.032 54.840 -0.083 0.000 0.814 260 L CB 2.017 44.043 42.059 -0.054 0.000 1.217 260 L HN 0.647 nan 8.230 nan 0.000 0.420 261 T N 5.587 120.118 114.554 -0.038 0.000 2.876 261 T HA 0.674 5.019 4.350 -0.008 0.000 0.289 261 T C -1.529 173.088 174.700 -0.139 0.000 1.014 261 T CA -0.356 61.697 62.100 -0.077 0.000 0.986 261 T CB 1.613 70.444 68.868 -0.062 0.000 1.021 261 T HN 0.437 nan 8.240 nan 0.000 0.458 262 L N 3.966 125.072 121.223 -0.196 0.000 2.555 262 L HA 0.435 4.770 4.340 -0.008 0.000 0.264 262 L C -0.256 176.519 176.870 -0.157 0.000 0.972 262 L CA 0.185 54.862 54.840 -0.271 0.000 0.876 262 L CB 0.316 42.053 42.059 -0.538 0.000 1.216 262 L HN 0.705 nan 8.230 nan 0.000 0.415 263 D N 1.987 122.324 120.400 -0.106 0.000 3.955 263 D HA -0.326 4.309 4.640 -0.008 0.000 0.142 263 D C 0.568 176.833 176.300 -0.058 0.000 0.877 263 D CA 2.069 56.027 54.000 -0.071 0.000 1.100 263 D CB -0.355 40.407 40.800 -0.064 0.000 0.533 263 D HN 0.769 nan 8.370 nan 0.000 0.546 264 D N 0.004 120.373 120.400 -0.051 0.000 2.277 264 D HA 0.059 4.694 4.640 -0.008 0.000 0.208 264 D C 0.449 176.730 176.300 -0.033 0.000 0.962 264 D CA 0.938 54.916 54.000 -0.036 0.000 0.865 264 D CB -0.236 40.546 40.800 -0.030 0.000 0.939 264 D HN 0.192 nan 8.370 nan 0.000 0.510 265 T N 0.185 114.707 114.554 -0.054 0.000 2.767 265 T HA 0.523 4.868 4.350 -0.008 0.000 0.288 265 T C -0.248 174.417 174.700 -0.059 0.000 0.963 265 T CA -0.736 61.330 62.100 -0.058 0.000 1.019 265 T CB 1.303 70.119 68.868 -0.086 0.000 0.923 265 T HN 0.195 nan 8.240 nan 0.000 0.468 266 S N 3.443 119.133 115.700 -0.017 0.000 2.541 266 S HA 0.722 5.187 4.470 -0.008 0.000 0.280 266 S C -1.143 173.472 174.600 0.025 0.000 1.112 266 S CA -0.982 57.213 58.200 -0.009 0.000 0.925 266 S CB 1.135 64.333 63.200 -0.004 0.000 1.067 266 S HN 0.456 nan 8.310 nan 0.000 0.479 267 I N 3.065 123.597 120.570 -0.064 0.000 2.389 267 I HA 0.407 4.572 4.170 -0.008 0.000 0.288 267 I C -0.084 175.967 176.117 -0.110 0.000 0.999 267 I CA -0.393 60.850 61.300 -0.095 0.000 1.129 267 I CB 1.299 39.078 38.000 -0.369 0.000 1.288 267 I HN 0.688 nan 8.210 nan 0.000 0.444 268 S N 5.251 120.982 115.700 0.052 0.000 2.489 268 S HA 0.651 5.116 4.470 -0.008 0.000 0.291 268 S C -0.083 174.441 174.600 -0.127 0.000 1.151 268 S CA -0.599 57.566 58.200 -0.059 0.000 1.082 268 S CB 2.338 65.621 63.200 0.138 0.000 1.019 268 S HN 0.324 nan 8.310 nan 0.000 0.492 269 V N 3.860 123.512 119.914 -0.437 0.000 2.459 269 V HA 0.575 4.689 4.120 -0.008 0.000 0.295 269 V C -1.088 174.629 176.094 -0.627 0.000 1.029 269 V CA -0.535 61.502 62.300 -0.440 0.000 0.874 269 V CB 0.706 32.231 31.823 -0.497 0.000 0.985 269 V HN 0.762 nan 8.190 nan 0.000 0.438 270 F N 2.075 121.885 119.950 -0.235 0.000 2.551 270 F HA 0.805 5.326 4.527 -0.009 0.000 0.316 270 F C 0.291 175.987 175.800 -0.174 0.000 1.089 270 F CA -0.444 57.462 58.000 -0.156 0.000 0.915 270 F CB 2.468 41.404 39.000 -0.107 0.000 1.186 270 F HN 0.482 nan 8.300 nan 0.000 0.456 271 T N -0.017 114.570 114.554 0.055 0.000 2.802 271 T HA 0.268 4.613 4.350 -0.008 0.000 0.311 271 T C -0.872 173.846 174.700 0.030 0.000 1.405 271 T CA -0.666 61.441 62.100 0.013 0.000 1.016 271 T CB 1.237 70.087 68.868 -0.030 0.000 1.352 271 T HN 0.672 nan 8.240 nan 0.000 0.498 272 D N 1.130 121.545 120.400 0.024 0.000 2.363 272 D HA 0.152 4.787 4.640 -0.008 0.000 0.214 272 D C 0.338 176.642 176.300 0.006 0.000 1.093 272 D CA -0.086 53.925 54.000 0.018 0.000 0.837 272 D CB 0.295 41.102 40.800 0.013 0.000 0.948 272 D HN 0.277 nan 8.370 nan 0.000 0.507 273 Q N 0.868 120.672 119.800 0.007 0.000 2.260 273 Q HA 0.250 4.585 4.340 -0.008 0.000 0.238 273 Q C -1.683 174.330 176.000 0.020 0.000 0.948 273 Q CA -1.693 54.114 55.803 0.008 0.000 0.895 273 Q CB 1.413 30.153 28.738 0.004 0.000 1.218 273 Q HN 0.053 nan 8.270 nan 0.000 0.470 274 P HA -0.013 nan 4.420 nan 0.000 0.239 274 P C 0.090 177.424 177.300 0.055 0.000 1.188 274 P CA 0.608 63.730 63.100 0.037 0.000 0.794 274 P CB 0.646 32.366 31.700 0.033 0.000 0.937 275 S N -0.636 115.100 115.700 0.061 0.000 2.627 275 S HA 0.670 5.135 4.470 -0.008 0.000 0.283 275 S C -1.177 173.489 174.600 0.110 0.000 1.127 275 S CA -0.846 57.411 58.200 0.094 0.000 0.863 275 S CB 1.448 64.700 63.200 0.085 0.000 1.121 275 S HN -0.125 nan 8.310 nan 0.000 0.479 276 I N 2.188 122.861 120.570 0.172 0.000 2.478 276 I HA 0.376 4.541 4.170 -0.008 0.000 0.287 276 I C -1.002 175.264 176.117 0.249 0.000 1.042 276 I CA -1.027 60.389 61.300 0.194 0.000 1.067 276 I CB 2.125 40.254 38.000 0.216 0.000 1.233 276 I HN 0.436 nan 8.210 nan 0.000 0.431 277 V N 7.257 127.275 119.914 0.174 0.000 2.432 277 V HA 0.375 4.490 4.120 -0.008 0.000 0.275 277 V C 0.217 176.395 176.094 0.139 0.000 1.043 277 V CA -0.161 62.243 62.300 0.173 0.000 0.925 277 V CB 1.540 33.410 31.823 0.079 0.000 0.985 277 V HN 0.457 nan 8.190 nan 0.000 0.466 278 I N 5.941 126.646 120.570 0.225 0.000 2.362 278 I HA 0.426 4.591 4.170 -0.008 0.000 0.289 278 I C -0.904 175.306 176.117 0.155 0.000 0.994 278 I CA -0.376 60.958 61.300 0.056 0.000 1.158 278 I CB 1.454 39.440 38.000 -0.023 0.000 1.315 278 I HN 0.549 nan 8.210 nan 0.000 0.451 279 F N 5.611 125.480 119.950 -0.135 0.000 2.518 279 F HA 0.376 4.898 4.527 -0.008 0.000 0.323 279 F C 0.589 176.353 175.800 -0.060 0.000 1.129 279 F CA -0.723 57.239 58.000 -0.064 0.000 0.920 279 F CB 1.770 40.733 39.000 -0.061 0.000 1.160 279 F HN 0.421 nan 8.300 nan 0.000 0.440 280 T N 3.246 117.444 114.554 -0.593 0.000 3.240 280 T HA 0.494 4.839 4.350 -0.008 0.000 0.248 280 T C 0.662 174.895 174.700 -0.778 0.000 0.929 280 T CA -0.011 61.773 62.100 -0.527 0.000 0.939 280 T CB -0.535 68.216 68.868 -0.196 0.000 1.114 280 T HN 1.651 nan 8.240 nan 0.000 0.558 281 A N 1.788 123.765 122.820 -1.405 0.000 2.415 281 A HA -0.176 4.139 4.320 -0.008 0.000 0.292 281 A C 0.682 177.674 177.584 -0.987 0.000 1.452 281 A CA 0.289 51.630 52.037 -1.161 0.000 0.750 281 A CB -2.261 16.549 19.000 -0.317 0.000 1.099 281 A HN 0.709 nan 8.150 nan 0.000 0.391 282 N N 0.333 118.432 118.700 -1.002 0.000 3.111 282 N HA 0.249 4.984 4.740 -0.008 0.000 0.302 282 N C 0.235 175.689 175.510 -0.094 0.000 1.317 282 N CA 0.211 52.982 53.050 -0.464 0.000 1.151 282 N CB -0.548 37.903 38.487 -0.060 0.000 1.456 282 N HN 0.678 nan 8.380 nan 0.000 0.547 283 F N 0.006 120.083 119.950 0.212 0.000 2.811 283 F HA 0.153 4.675 4.527 -0.009 0.000 0.301 283 F C 2.053 177.963 175.800 0.184 0.000 1.151 283 F CA -0.128 58.005 58.000 0.221 0.000 1.412 283 F CB -0.208 38.889 39.000 0.161 0.000 1.113 283 F HN 0.245 nan 8.300 nan 0.000 0.579 284 G N 1.019 110.054 108.800 0.391 0.000 2.622 284 G HA2 -0.398 3.557 3.960 -0.008 0.000 0.307 284 G HA3 -0.398 3.557 3.960 -0.008 0.000 0.307 284 G C 0.561 175.496 174.900 0.058 0.000 1.226 284 G CA 0.712 45.804 45.100 -0.013 0.000 0.997 284 G HN 0.274 nan 8.290 nan 0.000 0.551 285 D N 0.648 121.064 120.400 0.026 0.000 2.340 285 D HA 0.214 4.849 4.640 -0.008 0.000 0.220 285 D C 2.338 178.670 176.300 0.054 0.000 1.039 285 D CA 0.491 54.507 54.000 0.028 0.000 0.866 285 D CB 0.138 40.939 40.800 0.002 0.000 0.913 285 D HN 0.406 nan 8.370 nan 0.000 0.523 286 L N 1.046 122.328 121.223 0.098 0.000 2.034 286 L HA -0.152 4.183 4.340 -0.008 0.000 0.217 286 L C 1.464 178.354 176.870 0.033 0.000 1.077 286 L CA 2.371 57.254 54.840 0.071 0.000 0.769 286 L CB -0.722 41.394 42.059 0.096 0.000 0.890 286 L HN 0.219 nan 8.230 nan 0.000 0.435 287 G N -0.394 108.438 108.800 0.054 0.000 2.246 287 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.273 287 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.273 287 G C 0.395 175.303 174.900 0.015 0.000 1.055 287 G CA 0.442 45.566 45.100 0.039 0.000 0.851 287 G HN 0.635 nan 8.290 nan 0.000 0.500 288 T N 0.454 115.009 114.554 0.002 0.000 2.934 288 T HA 0.305 4.650 4.350 -0.008 0.000 0.306 288 T C 1.122 175.828 174.700 0.009 0.000 1.042 288 T CA 0.163 62.236 62.100 -0.044 0.000 1.145 288 T CB 0.776 69.604 68.868 -0.067 0.000 0.982 288 T HN 0.338 nan 8.240 nan 0.000 0.544 289 L N 4.004 125.164 121.223 -0.105 0.000 2.278 289 L HA 0.327 4.662 4.340 -0.008 0.000 0.287 289 L C -0.790 175.981 176.870 -0.166 0.000 1.072 289 L CA -0.398 54.398 54.840 -0.073 0.000 0.819 289 L CB 0.183 42.181 42.059 -0.101 0.000 1.176 289 L HN 0.678 nan 8.230 nan 0.000 0.435 290 Y N 2.879 123.162 120.300 -0.029 0.000 2.338 290 Y HA 0.303 4.848 4.550 -0.009 0.000 0.328 290 Y C 0.164 175.981 175.900 -0.140 0.000 0.965 290 Y CA -0.752 57.240 58.100 -0.179 0.000 1.208 290 Y CB 0.652 38.938 38.460 -0.290 0.000 1.132 290 Y HN 0.507 nan 8.280 nan 0.000 0.469 291 H N 2.737 121.884 119.070 0.129 0.000 2.770 291 H HA -0.183 4.368 4.556 -0.008 0.000 0.309 291 H C 0.336 175.706 175.328 0.071 0.000 1.206 291 H CA 0.940 57.039 56.048 0.085 0.000 1.147 291 H CB -1.135 28.675 29.762 0.081 0.000 1.422 291 H HN 0.833 nan 8.280 nan 0.000 0.420 292 E N -2.212 118.056 120.200 0.113 0.000 3.916 292 E HA -0.183 4.162 4.350 -0.008 0.000 0.331 292 E C 0.168 176.815 176.600 0.079 0.000 0.729 292 E CA 1.382 57.826 56.400 0.073 0.000 1.222 292 E CB -0.905 28.839 29.700 0.073 0.000 1.633 292 E HN 0.686 nan 8.360 nan 0.000 0.437 293 K N 0.974 121.443 120.400 0.116 0.000 2.213 293 K HA 0.295 4.610 4.320 -0.008 0.000 0.270 293 K C 0.268 176.934 176.600 0.110 0.000 1.002 293 K CA -0.477 55.876 56.287 0.110 0.000 0.868 293 K CB 1.467 34.044 32.500 0.129 0.000 1.093 293 K HN -0.081 nan 8.250 nan 0.000 0.454 294 K N 3.373 123.820 120.400 0.078 0.000 2.349 294 K HA -0.016 4.299 4.320 -0.008 0.000 0.288 294 K C -0.291 176.364 176.600 0.091 0.000 1.058 294 K CA -0.120 56.211 56.287 0.073 0.000 0.953 294 K CB 0.683 33.209 32.500 0.044 0.000 0.997 294 K HN 0.522 nan 8.250 nan 0.000 0.477 295 Q N 3.201 123.078 119.800 0.128 0.000 2.364 295 Q HA 0.108 4.443 4.340 -0.008 0.000 0.267 295 Q C -0.400 175.652 176.000 0.087 0.000 0.999 295 Q CA -0.541 55.327 55.803 0.108 0.000 0.886 295 Q CB 0.959 29.788 28.738 0.152 0.000 1.243 295 Q HN 0.528 nan 8.270 nan 0.000 0.415 296 V N 1.327 121.279 119.914 0.063 0.000 2.850 296 V HA 0.339 4.454 4.120 -0.008 0.000 0.315 296 V C -0.380 175.753 176.094 0.066 0.000 1.064 296 V CA -0.917 61.421 62.300 0.062 0.000 0.979 296 V CB 1.369 33.215 31.823 0.038 0.000 1.039 296 V HN 0.938 nan 8.190 nan 0.000 0.452 297 H N 2.541 121.561 119.070 -0.084 0.000 3.125 297 H HA 0.185 4.736 4.556 -0.009 0.000 0.310 297 H C 0.711 175.863 175.328 -0.294 0.000 0.980 297 H CA 1.903 57.810 56.048 -0.235 0.000 1.422 297 H CB -0.689 28.843 29.762 -0.383 0.000 1.432 297 H HN 1.033 nan 8.280 nan 0.000 0.577 298 H N 0.519 119.224 119.070 -0.608 0.000 3.257 298 H HA -0.147 4.404 4.556 -0.009 0.000 0.222 298 H C 1.272 176.446 175.328 -0.257 0.000 1.143 298 H CA 0.199 55.919 56.048 -0.547 0.000 1.152 298 H CB -1.290 28.032 29.762 -0.733 0.000 1.188 298 H HN 0.798 nan 8.280 nan 0.000 0.315 299 G N 0.824 109.584 108.800 -0.066 0.000 3.374 299 G HA2 0.461 4.416 3.960 -0.008 0.000 0.252 299 G HA3 0.461 4.416 3.960 -0.008 0.000 0.252 299 G C 0.626 175.463 174.900 -0.106 0.000 1.326 299 G CA 0.602 45.667 45.100 -0.059 0.000 1.133 299 G HN 0.630 nan 8.290 nan 0.000 0.528 300 G N -0.822 107.921 108.800 -0.094 0.000 2.387 300 G HA2 0.470 4.425 3.960 -0.008 0.000 0.294 300 G HA3 0.470 4.425 3.960 -0.008 0.000 0.294 300 G C -1.920 172.989 174.900 0.015 0.000 1.509 300 G CA -0.698 44.391 45.100 -0.019 0.000 0.806 300 G HN 0.554 nan 8.290 nan 0.000 0.546 301 I N 0.597 121.225 120.570 0.097 0.000 2.722 301 I HA 0.676 4.841 4.170 -0.008 0.000 0.292 301 I C 0.020 176.048 176.117 -0.148 0.000 1.267 301 I CA -0.528 60.713 61.300 -0.098 0.000 1.036 301 I CB 2.389 40.250 38.000 -0.231 0.000 1.281 301 I HN 0.919 nan 8.210 nan 0.000 0.423 302 T N 2.602 116.947 114.554 -0.348 0.000 2.952 302 T HA 0.634 4.979 4.350 -0.008 0.000 0.286 302 T C -0.722 173.617 174.700 -0.601 0.000 1.024 302 T CA -0.396 61.469 62.100 -0.391 0.000 1.029 302 T CB 1.406 69.978 68.868 -0.493 0.000 1.094 302 T HN 0.333 nan 8.240 nan 0.000 0.515 303 F N 0.368 120.385 119.950 0.112 0.000 2.809 303 F HA 0.335 4.857 4.527 -0.008 0.000 0.369 303 F C 0.110 176.001 175.800 0.150 0.000 1.225 303 F CA -0.839 57.259 58.000 0.165 0.000 1.201 303 F CB 1.060 40.250 39.000 0.317 0.000 1.527 303 F HN 0.604 nan 8.300 nan 0.000 0.565 304 E N 1.877 122.150 120.200 0.122 0.000 1.941 304 E HA 0.233 4.578 4.350 -0.008 0.000 0.275 304 E C -0.650 176.009 176.600 0.098 0.000 1.113 304 E CA -0.366 56.072 56.400 0.065 0.000 0.878 304 E CB 0.453 30.113 29.700 -0.068 0.000 1.070 304 E HN 0.379 nan 8.360 nan 0.000 0.399 305 C N 4.210 123.579 119.300 0.115 0.000 2.499 305 C HA 0.300 4.755 4.460 -0.008 0.000 0.386 305 C C 0.373 175.368 174.990 0.009 0.000 1.293 305 C CA -0.313 58.745 59.018 0.066 0.000 1.884 305 C CB -1.207 26.556 27.740 0.039 0.000 2.509 305 C HN 0.837 nan 8.230 nan 0.000 0.566 306 Q N 1.229 121.035 119.800 0.010 0.000 2.944 306 Q HA 0.465 4.800 4.340 -0.008 0.000 0.328 306 Q C -1.896 174.110 176.000 0.009 0.000 0.810 306 Q CA -0.875 54.917 55.803 -0.018 0.000 0.847 306 Q CB 0.648 29.360 28.738 -0.043 0.000 1.408 306 Q HN 0.260 nan 8.270 nan 0.000 0.484 307 V N 1.946 121.865 119.914 0.008 0.000 2.530 307 V HA 0.237 4.352 4.120 -0.008 0.000 0.282 307 V C 0.400 176.502 176.094 0.013 0.000 1.048 307 V CA 0.134 62.446 62.300 0.020 0.000 0.997 307 V CB 1.279 33.120 31.823 0.030 0.000 0.987 307 V HN 0.719 nan 8.190 nan 0.000 0.477 308 S N 7.357 123.068 115.700 0.018 0.000 2.558 308 S HA 0.104 4.569 4.470 -0.008 0.000 0.293 308 S C -1.986 172.610 174.600 -0.007 0.000 1.292 308 S CA -0.741 57.464 58.200 0.009 0.000 1.063 308 S CB 0.419 63.622 63.200 0.006 0.000 0.831 308 S HN 0.637 nan 8.310 nan 0.000 0.499 309 P HA 0.301 nan 4.420 nan 0.000 0.272 309 P C 0.814 178.091 177.300 -0.039 0.000 1.240 309 P CA 0.571 63.653 63.100 -0.031 0.000 0.791 309 P CB 0.149 31.819 31.700 -0.050 0.000 0.978 310 G N 0.438 109.216 108.800 -0.037 0.000 2.157 310 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.239 310 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.239 310 G C 1.032 175.917 174.900 -0.026 0.000 0.982 310 G CA 0.481 45.557 45.100 -0.040 0.000 0.650 310 G HN 0.636 nan 8.290 nan 0.000 0.527 311 S N -0.200 115.492 115.700 -0.014 0.000 2.474 311 S HA 0.014 4.479 4.470 -0.008 0.000 0.235 311 S C 1.710 176.310 174.600 -0.001 0.000 0.997 311 S CA 1.697 59.895 58.200 -0.004 0.000 0.949 311 S CB -0.037 63.167 63.200 0.006 0.000 0.766 311 S HN 0.483 nan 8.310 nan 0.000 0.517 312 E N 1.326 121.524 120.200 -0.004 0.000 2.153 312 E HA -0.075 4.270 4.350 -0.008 0.000 0.194 312 E C 2.037 178.634 176.600 -0.005 0.000 0.988 312 E CA 1.313 57.712 56.400 -0.001 0.000 0.811 312 E CB -0.216 29.483 29.700 -0.003 0.000 0.746 312 E HN 0.547 nan 8.360 nan 0.000 0.466 313 Q N -0.824 118.969 119.800 -0.013 0.000 2.392 313 Q HA 0.303 4.638 4.340 -0.008 0.000 0.219 313 Q C 0.022 176.013 176.000 -0.015 0.000 0.895 313 Q CA 0.428 56.222 55.803 -0.015 0.000 0.929 313 Q CB 0.992 29.716 28.738 -0.024 0.000 1.077 313 Q HN 0.202 nan 8.270 nan 0.000 0.532 314 I N 1.431 121.992 120.570 -0.016 0.000 2.698 314 I HA 0.223 4.388 4.170 -0.008 0.000 0.276 314 I C -1.981 174.132 176.117 -0.007 0.000 1.166 314 I CA -1.733 59.558 61.300 -0.015 0.000 1.101 314 I CB 1.734 39.718 38.000 -0.025 0.000 1.305 314 I HN -0.128 nan 8.210 nan 0.000 0.526 315 P HA -0.150 nan 4.420 nan 0.000 0.221 315 P C 0.982 178.287 177.300 0.007 0.000 1.145 315 P CA 1.332 64.436 63.100 0.006 0.000 0.795 315 P CB 0.319 32.024 31.700 0.008 0.000 0.775 316 E N -0.111 120.091 120.200 0.005 0.000 2.204 316 E HA -0.116 4.229 4.350 -0.008 0.000 0.195 316 E C 1.999 178.604 176.600 0.009 0.000 0.990 316 E CA 0.716 57.120 56.400 0.007 0.000 0.821 316 E CB -1.203 28.501 29.700 0.006 0.000 0.750 316 E HN 0.288 nan 8.360 nan 0.000 0.477 317 L N -0.561 120.665 121.223 0.005 0.000 2.191 317 L HA 0.004 4.339 4.340 -0.008 0.000 0.212 317 L C 1.223 178.102 176.870 0.015 0.000 1.103 317 L CA 0.837 55.681 54.840 0.008 0.000 0.769 317 L CB -0.532 41.526 42.059 -0.000 0.000 0.908 317 L HN 0.318 nan 8.230 nan 0.000 0.438 318 G N -0.795 108.015 108.800 0.017 0.000 2.325 318 G HA2 0.008 3.963 3.960 -0.008 0.000 0.285 318 G HA3 0.008 3.963 3.960 -0.008 0.000 0.285 318 G C -2.089 172.828 174.900 0.028 0.000 1.303 318 G CA -0.463 44.651 45.100 0.024 0.000 0.970 318 G HN 0.006 nan 8.290 nan 0.000 0.490 319 D N -0.523 119.900 120.400 0.038 0.000 2.855 319 D HA 0.494 5.129 4.640 -0.008 0.000 0.241 319 D C 1.117 177.455 176.300 0.064 0.000 1.277 319 D CA -0.331 53.696 54.000 0.045 0.000 0.918 319 D CB 1.089 41.914 40.800 0.043 0.000 1.462 319 D HN 0.962 nan 8.370 nan 0.000 0.559 320 I N 1.267 121.874 120.570 0.063 0.000 3.806 320 I HA 0.244 4.409 4.170 -0.008 0.000 0.321 320 I C 0.481 176.660 176.117 0.104 0.000 1.315 320 I CA -0.524 60.828 61.300 0.086 0.000 1.148 320 I CB -0.205 37.830 38.000 0.059 0.000 1.028 320 I HN 0.204 nan 8.210 nan 0.000 0.415 321 S N 1.967 117.720 115.700 0.087 0.000 2.579 321 S HA 0.409 4.874 4.470 -0.008 0.000 0.275 321 S C -0.562 174.103 174.600 0.108 0.000 1.345 321 S CA -0.536 57.713 58.200 0.082 0.000 1.031 321 S CB 1.718 64.951 63.200 0.054 0.000 0.892 321 S HN 0.410 nan 8.310 nan 0.000 0.529 322 L N 2.690 123.966 121.223 0.090 0.000 2.406 322 L HA 0.552 4.887 4.340 -0.008 0.000 0.270 322 L C -0.940 175.954 176.870 0.039 0.000 0.982 322 L CA -0.480 54.413 54.840 0.088 0.000 0.843 322 L CB 1.442 43.553 42.059 0.087 0.000 1.225 322 L HN 0.647 nan 8.230 nan 0.000 0.412 323 K N 3.525 123.948 120.400 0.039 0.000 2.185 323 K HA 0.564 4.879 4.320 -0.008 0.000 0.271 323 K C 0.067 176.671 176.600 0.008 0.000 1.013 323 K CA -0.213 56.086 56.287 0.021 0.000 0.943 323 K CB 0.950 33.465 32.500 0.024 0.000 0.998 323 K HN 0.733 nan 8.250 nan 0.000 0.468 324 A N 0.873 123.694 122.820 0.000 0.000 2.584 324 A HA 0.323 4.638 4.320 -0.008 0.000 0.239 324 A C 1.379 178.962 177.584 -0.002 0.000 1.043 324 A CA 1.142 53.175 52.037 -0.007 0.000 0.756 324 A CB -0.958 18.039 19.000 -0.005 0.000 0.963 324 A HN 0.951 nan 8.150 nan 0.000 0.511 325 G N 1.363 110.158 108.800 -0.009 0.000 2.234 325 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.260 325 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.260 325 G C 0.136 175.038 174.900 0.004 0.000 0.987 325 G CA 0.495 45.592 45.100 -0.004 0.000 0.625 325 G HN 0.862 nan 8.290 nan 0.000 0.532 326 E N 0.612 120.819 120.200 0.011 0.000 2.343 326 E HA 0.341 4.686 4.350 -0.008 0.000 0.269 326 E C 0.223 176.843 176.600 0.033 0.000 1.047 326 E CA -0.393 56.023 56.400 0.026 0.000 0.874 326 E CB 1.338 31.062 29.700 0.040 0.000 1.033 326 E HN 0.417 nan 8.360 nan 0.000 0.409 327 K N 3.225 123.651 120.400 0.042 0.000 2.248 327 K HA 0.097 4.412 4.320 -0.008 0.000 0.281 327 K C -1.043 175.619 176.600 0.103 0.000 1.054 327 K CA -0.403 55.919 56.287 0.059 0.000 0.903 327 K CB 0.433 32.961 32.500 0.048 0.000 1.077 327 K HN 0.458 nan 8.250 nan 0.000 0.474 328 Y N 3.598 123.893 120.300 -0.008 0.000 2.304 328 Y HA 0.176 4.721 4.550 -0.008 0.000 0.328 328 Y C -0.692 175.243 175.900 0.058 0.000 1.123 328 Y CA 0.035 58.159 58.100 0.041 0.000 1.218 328 Y CB 1.032 39.532 38.460 0.068 0.000 1.207 328 Y HN 0.570 nan 8.280 nan 0.000 0.495 329 Q N 4.272 123.810 119.800 -0.436 0.000 2.331 329 Q HA 0.778 5.113 4.340 -0.008 0.000 0.272 329 Q C -1.741 173.990 176.000 -0.448 0.000 1.062 329 Q CA -1.181 54.460 55.803 -0.270 0.000 0.806 329 Q CB 2.352 31.084 28.738 -0.011 0.000 1.312 329 Q HN 0.842 nan 8.270 nan 0.000 0.431 330 A N 1.410 124.128 122.820 -0.171 0.000 2.549 330 A HA 0.886 5.201 4.320 -0.008 0.000 0.297 330 A C -1.148 176.580 177.584 0.240 0.000 1.061 330 A CA -0.484 51.549 52.037 -0.006 0.000 0.690 330 A CB 2.231 21.217 19.000 -0.023 0.000 1.287 330 A HN 0.503 nan 8.150 nan 0.000 0.402 331 T N 1.424 116.103 114.554 0.208 0.000 2.971 331 T HA 0.703 5.048 4.350 -0.008 0.000 0.304 331 T C -0.876 173.888 174.700 0.106 0.000 1.038 331 T CA -0.267 61.966 62.100 0.222 0.000 1.007 331 T CB 1.801 70.781 68.868 0.187 0.000 1.055 331 T HN 0.687 nan 8.240 nan 0.000 0.451 332 T N 3.157 117.742 114.554 0.052 0.000 2.916 332 T HA 0.665 5.010 4.350 -0.008 0.000 0.298 332 T C -0.749 173.792 174.700 -0.264 0.000 1.031 332 T CA -0.513 61.522 62.100 -0.108 0.000 0.993 332 T CB 0.877 69.685 68.868 -0.100 0.000 1.045 332 T HN 0.453 nan 8.240 nan 0.000 0.454 333 I N 2.692 123.078 120.570 -0.306 0.000 2.498 333 I HA 0.439 4.604 4.170 -0.008 0.000 0.290 333 I C -1.318 174.616 176.117 -0.304 0.000 1.032 333 I CA -0.994 60.156 61.300 -0.250 0.000 1.073 333 I CB 1.878 39.854 38.000 -0.040 0.000 1.251 333 I HN 0.622 nan 8.210 nan 0.000 0.426 334 Y N 3.992 124.313 120.300 0.036 0.000 2.356 334 Y HA 0.389 4.933 4.550 -0.009 0.000 0.334 334 Y C 0.394 176.584 175.900 0.483 0.000 0.958 334 Y CA -0.461 57.803 58.100 0.275 0.000 1.196 334 Y CB 1.944 40.671 38.460 0.445 0.000 1.137 334 Y HN 0.450 nan 8.280 nan 0.000 0.485 335 S N 4.353 120.367 115.700 0.523 0.000 2.451 335 S HA 0.557 5.022 4.470 -0.008 0.000 0.301 335 S C -1.140 173.582 174.600 0.204 0.000 1.116 335 S CA -0.648 57.783 58.200 0.386 0.000 1.093 335 S CB 0.473 63.880 63.200 0.346 0.000 1.017 335 S HN 0.582 nan 8.310 nan 0.000 0.482 336 L N 6.816 128.098 121.223 0.099 0.000 2.295 336 L HA 0.621 4.956 4.340 -0.008 0.000 0.285 336 L C -0.851 175.744 176.870 -0.458 0.000 1.035 336 L CA 0.103 54.872 54.840 -0.118 0.000 0.806 336 L CB 0.868 42.904 42.059 -0.039 0.000 1.214 336 L HN 0.729 nan 8.230 nan 0.000 0.426 337 H N 2.690 121.784 119.070 0.041 0.000 2.821 337 H HA 0.548 5.099 4.556 -0.008 0.000 0.373 337 H C -0.964 174.357 175.328 -0.011 0.000 1.165 337 H CA -0.863 55.201 56.048 0.027 0.000 1.154 337 H CB 2.125 31.903 29.762 0.026 0.000 1.765 337 H HN 0.519 nan 8.280 nan 0.000 0.549 338 T N 2.224 116.852 114.554 0.124 0.000 2.890 338 T HA 0.153 4.498 4.350 -0.008 0.000 0.295 338 T C 0.148 174.875 174.700 0.044 0.000 0.993 338 T CA -0.807 61.324 62.100 0.051 0.000 0.979 338 T CB 1.874 70.751 68.868 0.015 0.000 0.967 338 T HN 0.341 nan 8.240 nan 0.000 0.441 339 K N 3.719 124.132 120.400 0.021 0.000 2.382 339 K HA 0.391 4.706 4.320 -0.008 0.000 0.275 339 K C -0.287 176.316 176.600 0.005 0.000 1.009 339 K CA -0.239 56.053 56.287 0.008 0.000 0.970 339 K CB 0.492 32.988 32.500 -0.007 0.000 0.934 339 K HN 0.500 nan 8.250 nan 0.000 0.479 340 L N 0.000 121.226 121.223 0.004 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.841 54.840 0.002 0.000 0.813 340 L CB 0.000 42.063 42.059 0.006 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502