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 3gtn_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNRL EHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.459 174.600 -0.235 0.000 1.055 3 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 3 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 4 D N 2.500 122.754 120.400 -0.243 0.000 2.425 4 D HA 0.305 5.317 4.640 0.620 0.000 0.247 4 D C -0.494 175.591 176.300 -0.357 0.000 1.147 4 D CA 0.415 54.201 54.000 -0.358 0.000 0.879 4 D CB 0.951 41.581 40.800 -0.282 0.000 1.179 4 D HN 0.048 nan 8.370 nan 0.000 0.456 5 V N 3.557 123.158 119.914 -0.522 0.000 2.405 5 V HA 0.200 4.692 4.120 0.620 0.000 0.264 5 V C 0.621 176.545 176.094 -0.283 0.000 1.048 5 V CA -0.220 61.837 62.300 -0.405 0.000 0.966 5 V CB 0.597 32.083 31.823 -0.562 0.000 1.015 5 V HN 0.663 nan 8.190 nan 0.000 0.477 6 T N 2.668 117.124 114.554 -0.163 0.000 2.771 6 T HA 0.667 5.389 4.350 0.620 0.000 0.281 6 T C -0.670 174.002 174.700 -0.046 0.000 0.982 6 T CA -0.711 61.328 62.100 -0.102 0.000 0.978 6 T CB 1.550 70.368 68.868 -0.085 0.000 0.930 6 T HN 0.199 nan 8.240 nan 0.000 0.447 7 V N 4.244 124.148 119.914 -0.017 0.000 2.313 7 V HA 0.368 4.860 4.120 0.620 0.000 0.278 7 V C 0.188 176.290 176.094 0.013 0.000 1.017 7 V CA -0.993 61.316 62.300 0.014 0.000 0.823 7 V CB 0.767 32.622 31.823 0.053 0.000 1.010 7 V HN 0.939 nan 8.190 nan 0.000 0.443 8 N N 4.318 123.021 118.700 0.005 0.000 2.448 8 N HA 0.107 5.218 4.740 0.620 0.000 0.250 8 N C 0.896 176.413 175.510 0.011 0.000 1.136 8 N CA -0.008 53.046 53.050 0.006 0.000 0.953 8 N CB 1.570 40.057 38.487 0.000 0.000 1.251 8 N HN 0.391 nan 8.380 nan 0.000 0.502 9 V N 2.081 122.005 119.914 0.017 0.000 3.140 9 V HA -0.128 4.364 4.120 0.620 0.000 0.269 9 V C 1.893 177.994 176.094 0.013 0.000 1.149 9 V CA 1.376 63.687 62.300 0.018 0.000 1.162 9 V CB -0.489 31.345 31.823 0.018 0.000 0.756 9 V HN 0.586 nan 8.190 nan 0.000 0.523 10 S N -0.962 114.744 115.700 0.011 0.000 2.505 10 S HA 0.367 5.209 4.470 0.620 0.000 0.216 10 S C 1.151 175.757 174.600 0.010 0.000 1.018 10 S CA 0.391 58.597 58.200 0.011 0.000 0.911 10 S CB 0.131 63.337 63.200 0.009 0.000 0.818 10 S HN 0.541 nan 8.310 nan 0.000 0.497 11 A N 2.226 125.051 122.820 0.009 0.000 2.774 11 A HA 0.448 5.139 4.320 0.620 0.000 0.326 11 A C -0.254 177.336 177.584 0.010 0.000 1.478 11 A CA -0.439 51.602 52.037 0.007 0.000 1.099 11 A CB -0.078 18.924 19.000 0.003 0.000 1.148 11 A HN 0.467 nan 8.150 nan 0.000 0.519 12 E N 2.033 122.242 120.200 0.016 0.000 2.338 12 E HA 0.211 4.933 4.350 0.620 0.000 0.272 12 E C 0.202 176.818 176.600 0.027 0.000 1.029 12 E CA -0.261 56.154 56.400 0.025 0.000 0.872 12 E CB 1.242 30.960 29.700 0.030 0.000 1.015 12 E HN 0.538 nan 8.360 nan 0.000 0.417 13 K N 1.696 122.116 120.400 0.034 0.000 3.862 13 K HA 0.109 4.801 4.320 0.620 0.000 0.243 13 K C 0.468 177.106 176.600 0.063 0.000 1.020 13 K CA -0.452 55.858 56.287 0.039 0.000 1.799 13 K CB -0.321 32.196 32.500 0.030 0.000 2.987 13 K HN 0.518 nan 8.250 nan 0.000 0.818 14 Q N 1.918 121.766 119.800 0.080 0.000 2.394 14 Q HA 0.160 4.872 4.340 0.620 0.000 0.248 14 Q C -0.347 175.727 176.000 0.123 0.000 0.992 14 Q CA -0.191 55.672 55.803 0.100 0.000 0.888 14 Q CB 1.197 29.994 28.738 0.099 0.000 1.257 14 Q HN 0.197 nan 8.270 nan 0.000 0.462 15 V N 4.496 124.480 119.914 0.115 0.000 2.406 15 V HA 0.204 4.696 4.120 0.620 0.000 0.272 15 V C -0.117 176.032 176.094 0.093 0.000 1.043 15 V CA -0.859 61.514 62.300 0.122 0.000 0.915 15 V CB 0.658 32.547 31.823 0.111 0.000 0.988 15 V HN 0.708 nan 8.190 nan 0.000 0.466 16 I N 8.124 128.757 120.570 0.104 0.000 2.634 16 I HA 0.339 4.880 4.170 0.620 0.000 0.284 16 I C 1.333 177.386 176.117 -0.107 0.000 1.124 16 I CA 0.241 61.530 61.300 -0.019 0.000 1.417 16 I CB 0.749 38.767 38.000 0.030 0.000 1.396 16 I HN 0.682 nan 8.210 nan 0.000 0.571 17 R N 3.200 123.515 120.500 -0.307 0.000 2.206 17 R HA 0.344 5.056 4.340 0.620 0.000 0.198 17 R C 0.781 176.826 176.300 -0.427 0.000 0.986 17 R CA 0.419 56.296 56.100 -0.371 0.000 1.029 17 R CB 0.202 30.116 30.300 -0.642 0.000 0.966 17 R HN 0.938 nan 8.270 nan 0.000 0.487 18 G N -0.561 107.899 108.800 -0.566 0.000 2.356 18 G HA2 0.270 4.601 3.960 0.620 0.000 0.288 18 G HA3 0.270 4.601 3.960 0.620 0.000 0.288 18 G C -1.681 172.730 174.900 -0.815 0.000 1.302 18 G CA -0.968 43.842 45.100 -0.483 0.000 0.887 18 G HN -0.015 nan 8.290 nan 0.000 0.521 19 F N -0.552 119.262 119.950 -0.227 0.000 2.619 19 F HA 0.829 5.670 4.527 0.523 0.000 0.308 19 F C 0.693 176.272 175.800 -0.368 0.000 1.097 19 F CA 0.436 58.290 58.000 -0.243 0.000 0.953 19 F CB 2.407 41.271 39.000 -0.227 0.000 1.287 19 F HN 1.330 nan 8.300 nan 0.000 0.446 20 G N -0.107 108.496 108.800 -0.329 0.000 2.427 20 G HA2 0.580 4.912 3.960 0.620 0.000 0.306 20 G HA3 0.580 4.912 3.960 0.620 0.000 0.306 20 G C -1.493 173.229 174.900 -0.297 0.000 1.280 20 G CA -0.048 44.707 45.100 -0.575 0.000 0.837 20 G HN 1.039 nan 8.290 nan 0.000 0.482 21 G N -1.470 107.418 108.800 0.146 0.000 2.949 21 G HA2 0.670 5.001 3.960 0.620 0.000 0.285 21 G HA3 0.670 5.001 3.960 0.620 0.000 0.285 21 G C -1.057 174.034 174.900 0.318 0.000 1.395 21 G CA -0.589 44.723 45.100 0.354 0.000 0.901 21 G HN 0.888 nan 8.290 nan 0.000 0.519 22 M N 0.684 120.463 119.600 0.299 0.000 2.264 22 M HA 0.564 5.415 4.480 0.620 0.000 0.352 22 M C -0.619 175.763 176.300 0.137 0.000 1.173 22 M CA -0.649 54.760 55.300 0.182 0.000 1.075 22 M CB 1.401 34.082 32.600 0.135 0.000 1.621 22 M HN 0.509 nan 8.290 nan 0.000 0.457 23 N N 1.728 120.483 118.700 0.092 0.000 2.361 23 N HA 0.397 5.508 4.740 0.620 0.000 0.302 23 N C -1.881 173.630 175.510 0.002 0.000 1.074 23 N CA -0.266 52.811 53.050 0.045 0.000 0.850 23 N CB 0.814 39.340 38.487 0.066 0.000 1.228 23 N HN 0.656 nan 8.380 nan 0.000 0.491 24 H N 3.883 122.855 119.070 -0.162 0.000 3.059 24 H HA 0.293 5.218 4.556 0.615 0.000 0.302 24 H C -2.323 172.872 175.328 -0.222 0.000 1.264 24 H CA -1.448 54.454 56.048 -0.244 0.000 1.615 24 H CB 1.608 31.136 29.762 -0.391 0.000 1.795 24 H HN 0.513 nan 8.280 nan 0.000 0.556 25 P HA -0.029 nan 4.420 nan 0.000 0.219 25 P C 1.285 178.616 177.300 0.051 0.000 1.150 25 P CA 1.462 64.552 63.100 -0.017 0.000 0.814 25 P CB 0.375 32.044 31.700 -0.050 0.000 0.787 26 A N -1.736 121.172 122.820 0.145 0.000 1.968 26 A HA -0.111 4.580 4.320 0.620 0.000 0.217 26 A C 1.718 179.491 177.584 0.314 0.000 1.169 26 A CA 0.992 53.153 52.037 0.207 0.000 0.638 26 A CB -1.510 17.627 19.000 0.228 0.000 0.812 26 A HN 0.174 nan 8.150 nan 0.000 0.446 27 W N -1.459 119.796 121.300 -0.075 0.000 2.704 27 W HA 0.458 5.487 4.660 0.614 0.000 0.266 27 W C 1.941 178.226 176.519 -0.389 0.000 1.266 27 W CA 0.390 57.520 57.345 -0.358 0.000 1.377 27 W CB -0.076 28.884 29.460 -0.832 0.000 1.082 27 W HN 0.362 nan 8.180 nan 0.000 0.608 28 A N -1.138 121.557 122.820 -0.208 0.000 2.653 28 A HA 0.579 5.270 4.320 0.620 0.000 0.248 28 A C 0.823 178.270 177.584 -0.228 0.000 1.211 28 A CA 0.434 52.235 52.037 -0.393 0.000 0.991 28 A CB -0.299 18.146 19.000 -0.926 0.000 1.252 28 A HN 0.394 nan 8.150 nan 0.000 0.593 29 G N 0.199 108.926 108.800 -0.122 0.000 2.879 29 G HA2 0.054 4.385 3.960 0.620 0.000 0.686 29 G HA3 0.054 4.385 3.960 0.620 0.000 0.686 29 G C -0.726 174.119 174.900 -0.091 0.000 1.115 29 G CA -0.129 44.922 45.100 -0.082 0.000 0.770 29 G HN 0.407 nan 8.290 nan 0.000 0.601 30 D N 0.103 120.469 120.400 -0.057 0.000 2.378 30 D HA 0.303 5.315 4.640 0.620 0.000 0.238 30 D C 1.533 177.802 176.300 -0.051 0.000 1.180 30 D CA -0.088 53.884 54.000 -0.047 0.000 0.895 30 D CB 0.432 41.215 40.800 -0.028 0.000 1.192 30 D HN 0.526 nan 8.370 nan 0.000 0.438 31 L N 1.180 122.382 121.223 -0.036 0.000 2.467 31 L HA 0.157 4.869 4.340 0.620 0.000 0.270 31 L C 1.175 178.031 176.870 -0.024 0.000 1.205 31 L CA -0.279 54.539 54.840 -0.037 0.000 0.828 31 L CB 0.360 42.408 42.059 -0.019 0.000 1.101 31 L HN 0.467 nan 8.230 nan 0.000 0.479 32 T N -1.167 113.367 114.554 -0.034 0.000 2.902 32 T HA 0.438 5.160 4.350 0.620 0.000 0.280 32 T C 1.172 175.864 174.700 -0.012 0.000 0.992 32 T CA -0.272 61.815 62.100 -0.022 0.000 1.015 32 T CB 1.684 70.534 68.868 -0.031 0.000 1.044 32 T HN 0.643 nan 8.240 nan 0.000 0.520 33 A N 1.609 124.427 122.820 -0.003 0.000 1.909 33 A HA -0.106 4.586 4.320 0.620 0.000 0.221 33 A C 2.627 180.214 177.584 0.006 0.000 1.223 33 A CA 2.747 54.788 52.037 0.007 0.000 0.658 33 A CB -1.667 17.336 19.000 0.005 0.000 0.831 33 A HN 1.351 nan 8.150 nan 0.000 0.462 34 A N -1.353 121.459 122.820 -0.013 0.000 1.898 34 A HA -0.181 4.511 4.320 0.620 0.000 0.216 34 A C 2.123 179.675 177.584 -0.053 0.000 1.181 34 A CA 1.702 53.723 52.037 -0.027 0.000 0.620 34 A CB -0.580 18.399 19.000 -0.036 0.000 0.819 34 A HN 0.692 nan 8.150 nan 0.000 0.442 35 Q N -0.795 118.965 119.800 -0.066 0.000 2.084 35 Q HA -0.165 4.547 4.340 0.620 0.000 0.202 35 Q C 2.315 178.240 176.000 -0.125 0.000 0.978 35 Q CA 1.460 57.195 55.803 -0.114 0.000 0.844 35 Q CB -0.209 28.463 28.738 -0.109 0.000 0.898 35 Q HN 0.598 nan 8.270 nan 0.000 0.426 36 R N 0.790 121.269 120.500 -0.036 0.000 2.134 36 R HA -0.227 4.484 4.340 0.620 0.000 0.248 36 R C 1.988 178.335 176.300 0.079 0.000 1.143 36 R CA 2.066 58.202 56.100 0.061 0.000 0.957 36 R CB -0.119 30.253 30.300 0.121 0.000 0.867 36 R HN 0.498 nan 8.270 nan 0.000 0.441 37 E N -1.549 118.694 120.200 0.072 0.000 2.447 37 E HA 0.026 4.747 4.350 0.620 0.000 0.195 37 E C 1.159 177.682 176.600 -0.129 0.000 1.028 37 E CA 0.701 57.163 56.400 0.104 0.000 0.876 37 E CB 0.252 30.073 29.700 0.203 0.000 0.885 37 E HN 0.130 nan 8.360 nan 0.000 0.500 38 T N 1.342 115.777 114.554 -0.198 0.000 2.833 38 T HA -0.091 4.631 4.350 0.620 0.000 0.269 38 T C 2.012 176.428 174.700 -0.473 0.000 1.054 38 T CA 1.319 63.242 62.100 -0.295 0.000 1.135 38 T CB -0.076 68.626 68.868 -0.277 0.000 0.869 38 T HN 0.374 nan 8.240 nan 0.000 0.466 39 A N 0.419 122.870 122.820 -0.614 0.000 1.930 39 A HA 0.202 4.894 4.320 0.620 0.000 0.215 39 A C 1.585 178.568 177.584 -1.001 0.000 1.176 39 A CA 0.951 52.340 52.037 -1.080 0.000 0.632 39 A CB -0.374 17.767 19.000 -1.433 0.000 0.819 39 A HN 0.499 nan 8.150 nan 0.000 0.445 40 F N -0.594 119.326 119.950 -0.050 0.000 2.740 40 F HA 0.310 5.205 4.527 0.612 0.000 0.304 40 F C 1.644 177.292 175.800 -0.253 0.000 1.098 40 F CA -0.656 57.367 58.000 0.040 0.000 1.258 40 F CB -0.757 38.465 39.000 0.370 0.000 1.061 40 F HN 0.149 nan 8.300 nan 0.000 0.598 41 G N 0.525 109.131 108.800 -0.323 0.000 2.559 41 G HA2 -0.004 4.327 3.960 0.620 0.000 0.235 41 G HA3 -0.004 4.327 3.960 0.620 0.000 0.235 41 G C 0.304 175.047 174.900 -0.262 0.000 1.266 41 G CA -0.022 44.835 45.100 -0.406 0.000 0.847 41 G HN 0.193 nan 8.290 nan 0.000 0.583 42 N N 0.181 118.738 118.700 -0.238 0.000 2.338 42 N HA 0.196 5.308 4.740 0.620 0.000 0.251 42 N C 0.912 176.279 175.510 -0.237 0.000 1.199 42 N CA 0.155 53.061 53.050 -0.240 0.000 0.879 42 N CB 0.256 38.608 38.487 -0.224 0.000 1.159 42 N HN 0.596 nan 8.380 nan 0.000 0.514 43 G N -0.388 108.290 108.800 -0.203 0.000 2.535 43 G HA2 0.136 4.468 3.960 0.620 0.000 0.282 43 G HA3 0.136 4.468 3.960 0.620 0.000 0.282 43 G C -0.409 174.393 174.900 -0.162 0.000 1.350 43 G CA -0.447 44.557 45.100 -0.159 0.000 1.039 43 G HN 0.422 nan 8.290 nan 0.000 0.509 44 Q N -0.367 119.368 119.800 -0.108 0.000 2.300 44 Q HA 0.040 4.752 4.340 0.620 0.000 0.280 44 Q C 0.192 176.138 176.000 -0.089 0.000 1.033 44 Q CA 0.306 56.059 55.803 -0.082 0.000 0.903 44 Q CB 0.074 28.793 28.738 -0.032 0.000 1.195 44 Q HN 0.538 nan 8.270 nan 0.000 0.386 45 N N 2.000 120.652 118.700 -0.080 0.000 2.782 45 N HA -0.179 4.932 4.740 0.620 0.000 0.251 45 N C -1.526 173.887 175.510 -0.163 0.000 1.101 45 N CA 1.330 54.337 53.050 -0.073 0.000 0.764 45 N CB -0.676 37.791 38.487 -0.035 0.000 1.122 45 N HN 0.723 nan 8.380 nan 0.000 0.561 46 Q N -0.455 119.217 119.800 -0.213 0.000 2.348 46 Q HA 0.460 5.172 4.340 0.620 0.000 0.271 46 Q C 1.205 176.997 176.000 -0.346 0.000 1.067 46 Q CA -0.818 54.814 55.803 -0.285 0.000 0.839 46 Q CB 1.208 29.790 28.738 -0.260 0.000 1.354 46 Q HN 0.097 nan 8.270 nan 0.000 0.447 47 L N 0.770 121.720 121.223 -0.454 0.000 2.291 47 L HA 0.039 4.751 4.340 0.620 0.000 0.214 47 L C 1.281 178.013 176.870 -0.230 0.000 1.120 47 L CA 0.887 55.441 54.840 -0.476 0.000 0.799 47 L CB -0.322 41.135 42.059 -1.003 0.000 0.925 47 L HN 1.118 nan 8.230 nan 0.000 0.446 48 G N -0.338 108.336 108.800 -0.208 0.000 2.233 48 G HA2 -0.317 4.015 3.960 0.620 0.000 0.270 48 G HA3 -0.317 4.015 3.960 0.620 0.000 0.270 48 G C 0.203 175.224 174.900 0.201 0.000 1.011 48 G CA -0.291 44.772 45.100 -0.063 0.000 0.762 48 G HN 0.098 nan 8.290 nan 0.000 0.511 49 F N 1.144 121.092 119.950 -0.004 0.000 2.623 49 F HA 0.271 5.257 4.527 0.766 0.000 0.386 49 F C 1.706 177.676 175.800 0.284 0.000 1.068 49 F CA 0.066 58.158 58.000 0.152 0.000 1.265 49 F CB 0.812 39.899 39.000 0.145 0.000 1.026 49 F HN 0.321 nan 8.300 nan 0.000 0.568 50 S N 2.493 118.376 115.700 0.305 0.000 2.650 50 S HA 0.494 5.336 4.470 0.620 0.000 0.240 50 S C -0.113 174.526 174.600 0.064 0.000 1.007 50 S CA -0.317 57.982 58.200 0.166 0.000 0.984 50 S CB -0.373 62.869 63.200 0.069 0.000 0.910 50 S HN 0.412 nan 8.310 nan 0.000 0.509 51 I N 1.877 122.523 120.570 0.127 0.000 2.548 51 I HA 0.458 4.999 4.170 0.620 0.000 0.287 51 I C -1.488 174.776 176.117 0.244 0.000 1.103 51 I CA -0.885 60.477 61.300 0.103 0.000 1.049 51 I CB 2.290 40.280 38.000 -0.017 0.000 1.232 51 I HN 0.161 nan 8.210 nan 0.000 0.429 52 L N 7.082 128.422 121.223 0.196 0.000 2.325 52 L HA 0.620 5.331 4.340 0.620 0.000 0.278 52 L C -0.521 176.397 176.870 0.080 0.000 1.023 52 L CA -0.088 54.872 54.840 0.199 0.000 0.811 52 L CB 1.484 43.574 42.059 0.051 0.000 1.249 52 L HN 0.584 nan 8.230 nan 0.000 0.431 53 R N 5.580 126.062 120.500 -0.031 0.000 2.589 53 R HA 0.768 5.480 4.340 0.620 0.000 0.293 53 R C -1.123 175.068 176.300 -0.180 0.000 0.963 53 R CA -0.670 55.175 56.100 -0.425 0.000 0.905 53 R CB 1.292 31.271 30.300 -0.536 0.000 1.144 53 R HN 0.859 nan 8.270 nan 0.000 0.459 54 I N 0.023 120.461 120.570 -0.219 0.000 3.074 54 I HA 0.482 5.024 4.170 0.620 0.000 0.310 54 I C -0.918 175.130 176.117 -0.115 0.000 1.153 54 I CA -1.108 60.126 61.300 -0.109 0.000 0.993 54 I CB 2.275 40.234 38.000 -0.068 0.000 1.237 54 I HN 0.673 nan 8.210 nan 0.000 0.443 55 H N 2.758 121.665 119.070 -0.272 0.000 2.479 55 H HA 0.582 5.508 4.556 0.617 0.000 0.335 55 H C -1.438 173.666 175.328 -0.373 0.000 1.142 55 H CA -0.928 54.979 56.048 -0.235 0.000 1.234 55 H CB 1.864 31.331 29.762 -0.491 0.000 1.503 55 H HN 0.508 nan 8.280 nan 0.000 0.510 56 V N 4.164 123.742 119.914 -0.560 0.000 2.368 56 V HA -0.002 4.490 4.120 0.620 0.000 0.266 56 V C 0.596 176.541 176.094 -0.248 0.000 1.045 56 V CA -0.412 61.361 62.300 -0.878 0.000 0.899 56 V CB 0.573 31.890 31.823 -0.844 0.000 1.006 56 V HN 0.775 nan 8.190 nan 0.000 0.470 57 D N 4.806 125.108 120.400 -0.164 0.000 2.312 57 D HA 0.061 5.073 4.640 0.620 0.000 0.252 57 D C 1.491 178.048 176.300 0.428 0.000 1.150 57 D CA -0.318 53.819 54.000 0.229 0.000 0.870 57 D CB 1.409 42.346 40.800 0.228 0.000 1.153 57 D HN 0.745 nan 8.370 nan 0.000 0.457 58 E N 3.351 123.765 120.200 0.358 0.000 2.169 58 E HA -0.304 4.417 4.350 0.620 0.000 0.202 58 E C 0.305 177.044 176.600 0.232 0.000 1.016 58 E CA 0.872 57.444 56.400 0.288 0.000 0.817 58 E CB -0.265 29.561 29.700 0.209 0.000 0.736 58 E HN 0.294 nan 8.360 nan 0.000 0.462 59 N N 1.511 120.302 118.700 0.152 0.000 2.437 59 N HA 0.008 5.119 4.740 0.620 0.000 0.243 59 N C 0.908 176.259 175.510 -0.265 0.000 1.041 59 N CA -0.253 52.793 53.050 -0.006 0.000 0.940 59 N CB 0.727 39.232 38.487 0.030 0.000 1.133 59 N HN 0.248 nan 8.380 nan 0.000 0.506 60 R N 2.470 122.620 120.500 -0.583 0.000 2.316 60 R HA 0.063 4.775 4.340 0.620 0.000 0.202 60 R C -0.171 175.517 176.300 -1.020 0.000 1.029 60 R CA 0.551 55.692 56.100 -1.599 0.000 1.018 60 R CB -0.061 29.199 30.300 -1.732 0.000 0.888 60 R HN 0.297 nan 8.270 nan 0.000 0.471 61 N N 1.122 119.562 118.700 -0.433 0.000 2.398 61 N HA -0.012 5.100 4.740 0.620 0.000 0.188 61 N C 0.102 175.668 175.510 0.093 0.000 1.122 61 N CA 0.486 53.433 53.050 -0.172 0.000 0.866 61 N CB 0.199 38.628 38.487 -0.097 0.000 0.970 61 N HN 0.504 nan 8.380 nan 0.000 0.462 62 N N -0.659 118.056 118.700 0.026 0.000 2.356 62 N HA 0.008 5.119 4.740 0.620 0.000 0.178 62 N C 0.901 176.429 175.510 0.030 0.000 1.075 62 N CA -0.173 52.932 53.050 0.092 0.000 0.889 62 N CB 0.106 38.627 38.487 0.057 0.000 0.999 62 N HN 0.138 nan 8.380 nan 0.000 0.464 63 W N 1.672 122.883 121.300 -0.149 0.000 2.290 63 W HA -0.266 4.767 4.660 0.622 0.000 0.311 63 W C 1.950 178.367 176.519 -0.169 0.000 1.238 63 W CA 0.904 58.067 57.345 -0.303 0.000 1.255 63 W CB -1.521 27.434 29.460 -0.841 0.000 1.145 63 W HN 0.320 nan 8.180 nan 0.000 0.506 64 Y N 0.436 120.827 120.300 0.151 0.000 2.315 64 Y HA -0.156 4.768 4.550 0.623 0.000 0.288 64 Y C 2.064 178.080 175.900 0.194 0.000 1.154 64 Y CA 1.758 60.068 58.100 0.351 0.000 1.229 64 Y CB -1.280 37.362 38.460 0.303 0.000 0.980 64 Y HN -0.106 nan 8.280 nan 0.000 0.540 65 K N 0.303 120.224 120.400 -0.798 0.000 2.218 65 K HA -0.173 4.518 4.320 0.620 0.000 0.205 65 K C 1.724 178.219 176.600 -0.176 0.000 1.046 65 K CA 1.595 57.550 56.287 -0.553 0.000 0.933 65 K CB -0.049 32.173 32.500 -0.464 0.000 0.728 65 K HN 0.402 nan 8.250 nan 0.000 0.454 66 E N -0.001 120.160 120.200 -0.065 0.000 2.230 66 E HA -0.070 4.652 4.350 0.620 0.000 0.192 66 E C 2.051 178.658 176.600 0.011 0.000 0.987 66 E CA 0.528 56.919 56.400 -0.015 0.000 0.841 66 E CB -0.134 29.582 29.700 0.027 0.000 0.783 66 E HN 0.056 nan 8.360 nan 0.000 0.481 67 V N 1.635 121.581 119.914 0.053 0.000 2.233 67 V HA -0.262 4.230 4.120 0.620 0.000 0.247 67 V C 2.437 178.530 176.094 -0.003 0.000 1.050 67 V CA 2.052 64.369 62.300 0.029 0.000 1.010 67 V CB -0.499 31.359 31.823 0.058 0.000 0.637 67 V HN 0.165 nan 8.190 nan 0.000 0.444 68 E N 0.465 120.673 120.200 0.013 0.000 2.086 68 E HA -0.226 4.496 4.350 0.620 0.000 0.200 68 E C 2.270 178.864 176.600 -0.009 0.000 1.012 68 E CA 2.382 58.783 56.400 0.002 0.000 0.812 68 E CB -0.706 29.004 29.700 0.017 0.000 0.743 68 E HN 0.606 nan 8.360 nan 0.000 0.453 69 T N 0.077 114.633 114.554 0.004 0.000 2.904 69 T HA 0.024 4.745 4.350 0.620 0.000 0.267 69 T C 1.621 176.312 174.700 -0.015 0.000 1.059 69 T CA 0.997 63.114 62.100 0.028 0.000 1.137 69 T CB -0.299 68.606 68.868 0.062 0.000 0.879 69 T HN 0.324 nan 8.240 nan 0.000 0.467 70 A N 1.959 124.754 122.820 -0.041 0.000 1.824 70 A HA -0.128 4.563 4.320 0.620 0.000 0.215 70 A C 2.088 179.594 177.584 -0.130 0.000 1.209 70 A CA 2.000 53.986 52.037 -0.084 0.000 0.614 70 A CB -0.786 18.181 19.000 -0.056 0.000 0.852 70 A HN 0.410 nan 8.150 nan 0.000 0.447 71 K N -0.767 119.571 120.400 -0.103 0.000 2.091 71 K HA -0.318 4.374 4.320 0.620 0.000 0.225 71 K C 2.432 178.933 176.600 -0.165 0.000 1.028 71 K CA 2.376 58.595 56.287 -0.113 0.000 0.965 71 K CB -0.538 31.913 32.500 -0.083 0.000 0.786 71 K HN 0.460 nan 8.250 nan 0.000 0.459 72 S N -0.678 114.926 115.700 -0.160 0.000 2.359 72 S HA -0.247 4.595 4.470 0.620 0.000 0.222 72 S C 1.915 176.268 174.600 -0.412 0.000 1.038 72 S CA 1.706 59.756 58.200 -0.250 0.000 1.051 72 S CB -0.475 62.672 63.200 -0.087 0.000 0.944 72 S HN 0.494 nan 8.310 nan 0.000 0.433 73 A N 0.683 123.227 122.820 -0.460 0.000 1.873 73 A HA -0.106 4.586 4.320 0.620 0.000 0.218 73 A C 2.374 179.725 177.584 -0.389 0.000 1.193 73 A CA 2.146 53.703 52.037 -0.800 0.000 0.629 73 A CB -1.282 17.163 19.000 -0.924 0.000 0.826 73 A HN 0.470 nan 8.150 nan 0.000 0.447 74 V N 0.211 119.971 119.914 -0.257 0.000 2.490 74 V HA -0.224 4.267 4.120 0.620 0.000 0.250 74 V C 2.555 178.584 176.094 -0.109 0.000 1.061 74 V CA 2.265 64.482 62.300 -0.137 0.000 1.064 74 V CB -0.530 31.234 31.823 -0.099 0.000 0.670 74 V HN 0.616 nan 8.190 nan 0.000 0.461 75 K N -0.491 119.808 120.400 -0.168 0.000 2.155 75 K HA -0.134 4.557 4.320 0.620 0.000 0.203 75 K C 1.773 178.356 176.600 -0.028 0.000 1.052 75 K CA 1.353 57.564 56.287 -0.126 0.000 0.948 75 K CB -0.169 32.211 32.500 -0.201 0.000 0.728 75 K HN 0.628 nan 8.250 nan 0.000 0.448 76 H N -1.374 117.676 119.070 -0.033 0.000 2.547 76 H HA 0.053 4.979 4.556 0.616 0.000 0.266 76 H C 0.917 176.243 175.328 -0.003 0.000 0.988 76 H CA 0.106 56.157 56.048 0.005 0.000 1.147 76 H CB 0.430 30.236 29.762 0.073 0.000 1.365 76 H HN 0.557 nan 8.280 nan 0.000 0.589 77 G N 0.438 109.284 108.800 0.076 0.000 2.176 77 G HA2 -0.310 4.021 3.960 0.620 0.000 0.253 77 G HA3 -0.310 4.021 3.960 0.620 0.000 0.253 77 G C 0.514 175.429 174.900 0.025 0.000 0.979 77 G CA 0.058 45.186 45.100 0.047 0.000 0.641 77 G HN 0.614 nan 8.290 nan 0.000 0.530 78 A N 0.337 123.153 122.820 -0.007 0.000 2.425 78 A HA 0.670 5.362 4.320 0.620 0.000 0.242 78 A C 0.965 178.519 177.584 -0.051 0.000 1.077 78 A CA 0.296 52.306 52.037 -0.044 0.000 0.781 78 A CB 0.155 19.056 19.000 -0.165 0.000 1.020 78 A HN 1.575 nan 8.150 nan 0.000 0.494 79 I N -0.950 119.598 120.570 -0.036 0.000 2.797 79 I HA 0.740 5.281 4.170 0.620 0.000 0.310 79 I C -0.871 175.298 176.117 0.087 0.000 0.990 79 I CA -0.849 60.463 61.300 0.021 0.000 1.228 79 I CB 1.522 39.450 38.000 -0.119 0.000 1.406 79 I HN 0.246 nan 8.210 nan 0.000 0.534 80 V N 4.433 124.458 119.914 0.186 0.000 2.577 80 V HA 0.467 4.958 4.120 0.620 0.000 0.303 80 V C -0.415 175.907 176.094 0.380 0.000 1.042 80 V CA -0.463 61.965 62.300 0.212 0.000 0.872 80 V CB 1.168 33.035 31.823 0.073 0.000 0.998 80 V HN 0.754 nan 8.190 nan 0.000 0.423 81 F N 2.346 122.408 119.950 0.187 0.000 2.575 81 F HA 1.033 5.918 4.527 0.596 0.000 0.330 81 F C 0.028 175.900 175.800 0.120 0.000 1.056 81 F CA -1.023 57.077 58.000 0.167 0.000 0.964 81 F CB 1.809 40.915 39.000 0.177 0.000 1.258 81 F HN 0.602 nan 8.300 nan 0.000 0.484 82 A N 1.155 124.001 122.820 0.044 0.000 2.401 82 A HA 0.753 5.445 4.320 0.620 0.000 0.310 82 A C -1.147 176.368 177.584 -0.116 0.000 1.075 82 A CA -0.759 51.198 52.037 -0.133 0.000 0.746 82 A CB 1.512 20.441 19.000 -0.119 0.000 1.277 82 A HN 0.755 nan 8.150 nan 0.000 0.425 83 S N 2.679 118.308 115.700 -0.118 0.000 2.672 83 S HA 0.665 5.507 4.470 0.620 0.000 0.291 83 S C -2.982 171.645 174.600 0.044 0.000 1.145 83 S CA -0.979 57.192 58.200 -0.048 0.000 1.013 83 S CB 1.927 65.115 63.200 -0.019 0.000 1.017 83 S HN 0.596 nan 8.310 nan 0.000 0.487 84 P HA 0.174 nan 4.420 nan 0.000 0.286 84 P C 0.221 177.603 177.300 0.137 0.000 1.269 84 P CA -0.461 62.708 63.100 0.115 0.000 0.787 84 P CB 0.800 32.567 31.700 0.113 0.000 0.920 85 W N 2.202 123.520 121.300 0.030 0.000 2.588 85 W HA 0.090 5.114 4.660 0.607 0.000 0.277 85 W C 0.074 176.697 176.519 0.173 0.000 1.221 85 W CA 0.474 57.815 57.345 -0.006 0.000 1.355 85 W CB 0.476 29.921 29.460 -0.026 0.000 1.083 85 W HN 0.342 nan 8.180 nan 0.000 0.581 86 N N -0.544 118.423 118.700 0.446 0.000 2.287 86 N HA 0.266 5.378 4.740 0.620 0.000 0.289 86 N C -2.800 172.894 175.510 0.308 0.000 1.066 86 N CA -1.329 51.933 53.050 0.352 0.000 0.841 86 N CB 2.143 40.834 38.487 0.339 0.000 1.599 86 N HN -0.374 nan 8.380 nan 0.000 0.476 87 P HA 0.323 nan 4.420 nan 0.000 0.274 87 P C -2.580 174.755 177.300 0.059 0.000 1.256 87 P CA -1.162 62.062 63.100 0.206 0.000 0.795 87 P CB -0.176 31.559 31.700 0.058 0.000 1.038 88 P HA -0.060 nan 4.420 nan 0.000 0.262 88 P C 1.128 178.453 177.300 0.041 0.000 1.199 88 P CA 0.649 63.750 63.100 0.002 0.000 0.763 88 P CB 0.003 31.694 31.700 -0.015 0.000 0.790 89 S N 3.729 119.467 115.700 0.063 0.000 2.441 89 S HA -0.301 4.540 4.470 0.620 0.000 0.249 89 S C 1.405 176.033 174.600 0.047 0.000 1.097 89 S CA 2.339 60.577 58.200 0.063 0.000 1.080 89 S CB -1.082 62.159 63.200 0.068 0.000 0.914 89 S HN 0.608 nan 8.310 nan 0.000 0.464 90 D N 0.004 120.430 120.400 0.043 0.000 2.349 90 D HA 0.029 5.041 4.640 0.620 0.000 0.224 90 D C 1.478 177.803 176.300 0.041 0.000 1.029 90 D CA 0.416 54.440 54.000 0.040 0.000 0.879 90 D CB -0.450 40.374 40.800 0.041 0.000 0.906 90 D HN 0.572 nan 8.370 nan 0.000 0.528 91 M N 0.152 119.776 119.600 0.039 0.000 2.428 91 M HA 0.193 5.045 4.480 0.620 0.000 0.239 91 M C -0.320 175.976 176.300 -0.006 0.000 1.121 91 M CA -0.048 55.274 55.300 0.036 0.000 1.019 91 M CB 1.285 33.919 32.600 0.058 0.000 1.485 91 M HN -0.126 nan 8.290 nan 0.000 0.484 92 V N 1.949 121.861 119.914 -0.002 0.000 2.555 92 V HA 0.273 4.765 4.120 0.620 0.000 0.302 92 V C -0.307 175.786 176.094 -0.002 0.000 1.038 92 V CA -0.746 61.543 62.300 -0.019 0.000 0.887 92 V CB 2.182 34.014 31.823 0.014 0.000 0.991 92 V HN 0.332 nan 8.190 nan 0.000 0.434 93 E N 2.122 122.315 120.200 -0.012 0.000 2.212 93 E HA 0.455 5.177 4.350 0.620 0.000 0.268 93 E C -0.803 175.849 176.600 0.085 0.000 0.902 93 E CA -0.655 55.756 56.400 0.018 0.000 0.779 93 E CB 2.054 31.744 29.700 -0.016 0.000 1.172 93 E HN 0.439 nan 8.360 nan 0.000 0.409 94 T N 3.258 117.857 114.554 0.075 0.000 2.761 94 T HA 0.394 5.116 4.350 0.620 0.000 0.296 94 T C -0.775 173.996 174.700 0.118 0.000 0.934 94 T CA -0.469 61.677 62.100 0.078 0.000 1.091 94 T CB -0.429 68.449 68.868 0.016 0.000 0.896 94 T HN 0.425 nan 8.240 nan 0.000 0.515 95 F N 3.702 123.618 119.950 -0.056 0.000 2.679 95 F HA 0.633 5.531 4.527 0.618 0.000 0.341 95 F C -0.190 175.563 175.800 -0.078 0.000 1.095 95 F CA -1.507 56.448 58.000 -0.075 0.000 1.004 95 F CB 1.152 40.088 39.000 -0.107 0.000 1.388 95 F HN 0.314 nan 8.300 nan 0.000 0.505 96 N N 2.298 120.928 118.700 -0.117 0.000 2.469 96 N HA 0.186 5.298 4.740 0.620 0.000 0.239 96 N C -1.313 173.993 175.510 -0.340 0.000 1.053 96 N CA -0.270 52.624 53.050 -0.260 0.000 0.937 96 N CB 0.491 38.929 38.487 -0.081 0.000 1.163 96 N HN 0.786 nan 8.380 nan 0.000 0.509 97 R N 3.318 123.413 120.500 -0.676 0.000 2.207 97 R HA 0.168 4.880 4.340 0.620 0.000 0.334 97 R C -0.315 175.783 176.300 -0.336 0.000 1.013 97 R CA -0.463 55.329 56.100 -0.513 0.000 0.858 97 R CB 0.165 29.960 30.300 -0.842 0.000 1.094 97 R HN 0.510 nan 8.270 nan 0.000 0.457 98 N N 3.479 122.050 118.700 -0.215 0.000 2.777 98 N HA -0.211 4.901 4.740 0.620 0.000 0.301 98 N C 0.375 175.791 175.510 -0.156 0.000 1.107 98 N CA 1.682 54.638 53.050 -0.157 0.000 0.790 98 N CB -0.833 37.565 38.487 -0.148 0.000 0.980 98 N HN 1.038 nan 8.380 nan 0.000 0.584 99 G N 0.668 109.389 108.800 -0.131 0.000 2.356 99 G HA2 -0.286 4.046 3.960 0.620 0.000 0.296 99 G HA3 -0.286 4.046 3.960 0.620 0.000 0.296 99 G C -0.470 174.341 174.900 -0.147 0.000 1.022 99 G CA 0.478 45.508 45.100 -0.117 0.000 0.961 99 G HN 0.877 nan 8.290 nan 0.000 0.510 100 D N 0.038 120.320 120.400 -0.196 0.000 2.378 100 D HA 0.355 5.366 4.640 0.620 0.000 0.265 100 D C 1.682 177.838 176.300 -0.240 0.000 1.229 100 D CA 0.336 54.201 54.000 -0.225 0.000 0.914 100 D CB 0.246 40.875 40.800 -0.285 0.000 1.140 100 D HN 0.232 nan 8.370 nan 0.000 0.516 101 T N 0.364 114.818 114.554 -0.167 0.000 2.802 101 T HA -0.247 4.474 4.350 0.620 0.000 0.269 101 T C 1.471 176.077 174.700 -0.157 0.000 1.062 101 T CA 2.158 64.175 62.100 -0.139 0.000 1.133 101 T CB -0.145 68.668 68.868 -0.091 0.000 0.852 101 T HN 0.239 nan 8.240 nan 0.000 0.485 102 S N 1.023 116.621 115.700 -0.170 0.000 2.486 102 S HA 0.573 5.415 4.470 0.620 0.000 0.220 102 S C 1.235 175.753 174.600 -0.137 0.000 1.011 102 S CA 0.043 58.166 58.200 -0.128 0.000 0.921 102 S CB -0.471 62.671 63.200 -0.096 0.000 0.785 102 S HN 0.880 nan 8.310 nan 0.000 0.517 103 A N 2.239 124.905 122.820 -0.258 0.000 2.584 103 A HA 0.270 4.961 4.320 0.620 0.000 0.239 103 A C 0.235 177.775 177.584 -0.074 0.000 1.043 103 A CA 0.191 52.108 52.037 -0.200 0.000 0.756 103 A CB -0.076 18.529 19.000 -0.657 0.000 0.963 103 A HN 0.541 nan 8.150 nan 0.000 0.511 104 K N 1.165 121.724 120.400 0.265 0.000 2.118 104 K HA 0.651 5.343 4.320 0.620 0.000 0.254 104 K C 0.092 176.952 176.600 0.433 0.000 0.961 104 K CA -0.611 55.853 56.287 0.296 0.000 0.876 104 K CB 1.654 34.251 32.500 0.161 0.000 1.077 104 K HN 0.898 nan 8.250 nan 0.000 0.440 105 R N 1.068 121.689 120.500 0.201 0.000 2.710 105 R HA 0.318 5.030 4.340 0.620 0.000 0.270 105 R C -1.414 174.699 176.300 -0.312 0.000 1.021 105 R CA -1.020 55.002 56.100 -0.129 0.000 0.889 105 R CB 0.510 30.572 30.300 -0.398 0.000 1.243 105 R HN 0.407 nan 8.270 nan 0.000 0.464 106 L N 1.785 122.636 121.223 -0.621 0.000 2.514 106 L HA 0.153 4.865 4.340 0.620 0.000 0.280 106 L C -0.244 176.428 176.870 -0.330 0.000 1.223 106 L CA 0.818 55.319 54.840 -0.565 0.000 0.864 106 L CB 0.281 41.699 42.059 -1.068 0.000 1.118 106 L HN 0.603 nan 8.230 nan 0.000 0.494 107 K N 4.129 124.441 120.400 -0.146 0.000 2.298 107 K HA 0.023 4.714 4.320 0.620 0.000 0.280 107 K C 0.493 177.147 176.600 0.090 0.000 1.032 107 K CA -0.318 55.914 56.287 -0.092 0.000 0.958 107 K CB 0.530 33.014 32.500 -0.026 0.000 0.978 107 K HN 0.494 nan 8.250 nan 0.000 0.472 108 Y N 1.610 121.899 120.300 -0.019 0.000 2.283 108 Y HA -0.258 4.664 4.550 0.619 0.000 0.285 108 Y C 1.915 177.700 175.900 -0.190 0.000 1.176 108 Y CA 1.559 59.537 58.100 -0.204 0.000 1.229 108 Y CB -0.304 38.014 38.460 -0.236 0.000 0.975 108 Y HN 0.663 nan 8.280 nan 0.000 0.537 109 N N -1.103 117.684 118.700 0.145 0.000 2.203 109 N HA -0.038 5.074 4.740 0.620 0.000 0.207 109 N C 0.709 176.333 175.510 0.189 0.000 1.130 109 N CA 0.254 53.374 53.050 0.117 0.000 0.861 109 N CB 0.097 38.627 38.487 0.071 0.000 1.005 109 N HN 0.055 nan 8.380 nan 0.000 0.507 110 K N 0.208 120.768 120.400 0.267 0.000 2.404 110 K HA 0.117 4.808 4.320 0.620 0.000 0.194 110 K C 0.789 177.649 176.600 0.433 0.000 1.023 110 K CA -0.247 56.208 56.287 0.280 0.000 1.094 110 K CB -0.334 32.278 32.500 0.186 0.000 0.841 110 K HN 0.326 nan 8.250 nan 0.000 0.523 111 Y N 1.065 121.506 120.300 0.235 0.000 2.181 111 Y HA -0.348 4.574 4.550 0.621 0.000 0.284 111 Y C 2.335 178.462 175.900 0.378 0.000 1.179 111 Y CA 1.172 59.508 58.100 0.394 0.000 1.179 111 Y CB -0.097 38.567 38.460 0.340 0.000 0.973 111 Y HN 0.136 nan 8.280 nan 0.000 0.519 112 A N -0.521 122.522 122.820 0.372 0.000 1.975 112 A HA 0.072 4.764 4.320 0.620 0.000 0.215 112 A C 2.307 180.043 177.584 0.253 0.000 1.170 112 A CA 0.972 53.154 52.037 0.241 0.000 0.656 112 A CB -0.878 18.216 19.000 0.156 0.000 0.821 112 A HN 0.382 nan 8.150 nan 0.000 0.449 113 A N -0.971 122.012 122.820 0.271 0.000 1.858 113 A HA -0.134 4.558 4.320 0.620 0.000 0.216 113 A C 2.091 179.879 177.584 0.341 0.000 1.190 113 A CA 1.692 53.884 52.037 0.258 0.000 0.617 113 A CB -0.990 18.144 19.000 0.223 0.000 0.827 113 A HN 0.618 nan 8.150 nan 0.000 0.443 114 Y N 0.762 121.220 120.300 0.263 0.000 2.102 114 Y HA -0.259 4.661 4.550 0.618 0.000 0.280 114 Y C 2.722 178.864 175.900 0.403 0.000 1.178 114 Y CA 1.360 59.643 58.100 0.305 0.000 1.146 114 Y CB -0.686 37.951 38.460 0.295 0.000 0.968 114 Y HN 0.320 nan 8.280 nan 0.000 0.504 115 A N -0.644 122.437 122.820 0.436 0.000 1.933 115 A HA -0.240 4.452 4.320 0.620 0.000 0.218 115 A C 2.131 179.810 177.584 0.158 0.000 1.175 115 A CA 1.773 53.981 52.037 0.285 0.000 0.628 115 A CB -0.738 18.357 19.000 0.158 0.000 0.814 115 A HN 0.532 nan 8.150 nan 0.000 0.444 116 Q N -0.448 119.461 119.800 0.182 0.000 2.046 116 Q HA -0.196 4.516 4.340 0.620 0.000 0.200 116 Q C 1.994 178.101 176.000 0.178 0.000 0.975 116 Q CA 2.130 58.028 55.803 0.158 0.000 0.836 116 Q CB -0.636 28.201 28.738 0.165 0.000 0.896 116 Q HN 0.833 nan 8.270 nan 0.000 0.428 117 H N 0.183 119.329 119.070 0.127 0.000 2.265 117 H HA -0.173 4.754 4.556 0.619 0.000 0.295 117 H C 1.907 177.284 175.328 0.083 0.000 1.084 117 H CA 2.090 58.240 56.048 0.171 0.000 1.261 117 H CB -0.354 29.497 29.762 0.147 0.000 1.360 117 H HN 0.314 nan 8.280 nan 0.000 0.487 118 L N 0.376 121.538 121.223 -0.101 0.000 1.963 118 L HA -0.300 4.412 4.340 0.620 0.000 0.220 118 L C 2.631 179.439 176.870 -0.104 0.000 1.076 118 L CA 1.951 56.679 54.840 -0.187 0.000 0.772 118 L CB -0.873 41.103 42.059 -0.138 0.000 0.892 118 L HN 0.314 nan 8.230 nan 0.000 0.435 119 N N -0.043 118.646 118.700 -0.017 0.000 2.091 119 N HA -0.210 4.902 4.740 0.620 0.000 0.193 119 N C 1.423 176.930 175.510 -0.005 0.000 1.021 119 N CA 1.567 54.618 53.050 0.001 0.000 0.862 119 N CB -0.395 38.112 38.487 0.033 0.000 1.018 119 N HN 0.309 nan 8.380 nan 0.000 0.429 120 D N -0.558 119.866 120.400 0.038 0.000 2.123 120 D HA -0.150 4.862 4.640 0.620 0.000 0.196 120 D C 1.675 177.929 176.300 -0.076 0.000 0.992 120 D CA 0.594 54.670 54.000 0.126 0.000 0.833 120 D CB -0.433 40.583 40.800 0.360 0.000 0.954 120 D HN 0.251 nan 8.370 nan 0.000 0.455 121 F N 1.046 120.587 119.950 -0.682 0.000 2.075 121 F HA -0.214 4.684 4.527 0.618 0.000 0.297 121 F C 2.334 177.838 175.800 -0.494 0.000 1.113 121 F CA 1.041 58.316 58.000 -1.208 0.000 1.218 121 F CB -0.463 37.700 39.000 -1.396 0.000 0.984 121 F HN -0.206 nan 8.300 nan 0.000 0.472 122 V N 0.023 119.836 119.914 -0.169 0.000 2.324 122 V HA -0.373 4.119 4.120 0.620 0.000 0.250 122 V C 2.304 178.305 176.094 -0.156 0.000 1.060 122 V CA 2.645 64.870 62.300 -0.125 0.000 1.042 122 V CB -0.751 31.050 31.823 -0.036 0.000 0.650 122 V HN 0.538 nan 8.190 nan 0.000 0.450 123 T N -0.465 114.029 114.554 -0.101 0.000 2.737 123 T HA -0.180 4.542 4.350 0.620 0.000 0.265 123 T C 1.585 176.249 174.700 -0.061 0.000 1.038 123 T CA 1.915 63.983 62.100 -0.052 0.000 1.144 123 T CB -0.391 68.489 68.868 0.019 0.000 0.866 123 T HN 0.561 nan 8.240 nan 0.000 0.434 124 F N 1.882 121.706 119.950 -0.209 0.000 2.102 124 F HA -0.140 4.757 4.527 0.618 0.000 0.298 124 F C 2.202 177.844 175.800 -0.262 0.000 1.105 124 F CA 1.284 59.189 58.000 -0.160 0.000 1.239 124 F CB -0.335 38.631 39.000 -0.057 0.000 0.991 124 F HN -0.039 nan 8.300 nan 0.000 0.474 125 M N 0.735 120.167 119.600 -0.281 0.000 2.106 125 M HA -0.249 4.603 4.480 0.620 0.000 0.259 125 M C 2.242 178.367 176.300 -0.292 0.000 1.068 125 M CA 2.119 57.205 55.300 -0.356 0.000 1.100 125 M CB -1.351 30.996 32.600 -0.421 0.000 1.351 125 M HN 0.253 nan 8.290 nan 0.000 0.404 126 K N 0.659 120.924 120.400 -0.225 0.000 2.026 126 K HA -0.147 4.545 4.320 0.620 0.000 0.208 126 K C 1.618 178.108 176.600 -0.183 0.000 1.048 126 K CA 1.571 57.761 56.287 -0.162 0.000 0.929 126 K CB -0.195 32.237 32.500 -0.113 0.000 0.713 126 K HN 0.221 nan 8.250 nan 0.000 0.439 127 N N 1.022 119.590 118.700 -0.221 0.000 2.513 127 N HA -0.117 4.995 4.740 0.620 0.000 0.187 127 N C 0.154 175.498 175.510 -0.278 0.000 1.056 127 N CA 0.797 53.712 53.050 -0.225 0.000 0.907 127 N CB -0.139 38.216 38.487 -0.220 0.000 0.954 127 N HN 0.351 nan 8.380 nan 0.000 0.445 128 N N -0.315 118.175 118.700 -0.349 0.000 2.328 128 N HA 0.120 5.231 4.740 0.620 0.000 0.247 128 N C 0.480 175.873 175.510 -0.194 0.000 1.165 128 N CA 0.203 53.070 53.050 -0.304 0.000 0.873 128 N CB 1.078 39.309 38.487 -0.427 0.000 1.125 128 N HN 0.153 nan 8.380 nan 0.000 0.513 129 G N 0.361 109.064 108.800 -0.161 0.000 2.137 129 G HA2 -0.236 4.096 3.960 0.620 0.000 0.237 129 G HA3 -0.236 4.096 3.960 0.620 0.000 0.237 129 G C -0.282 174.556 174.900 -0.103 0.000 1.002 129 G CA -0.003 45.030 45.100 -0.113 0.000 0.702 129 G HN 0.174 nan 8.290 nan 0.000 0.515 130 V N 0.877 120.719 119.914 -0.121 0.000 2.398 130 V HA 0.365 4.857 4.120 0.620 0.000 0.282 130 V C -0.521 175.522 176.094 -0.084 0.000 1.014 130 V CA -1.562 60.681 62.300 -0.096 0.000 0.838 130 V CB 1.529 33.287 31.823 -0.109 0.000 1.018 130 V HN 0.283 nan 8.190 nan 0.000 0.432 131 N N 5.280 123.952 118.700 -0.046 0.000 2.448 131 N HA 0.336 5.448 4.740 0.620 0.000 0.250 131 N C -0.053 175.468 175.510 0.019 0.000 1.136 131 N CA -0.191 52.842 53.050 -0.028 0.000 0.953 131 N CB 1.274 39.751 38.487 -0.015 0.000 1.251 131 N HN 0.598 nan 8.380 nan 0.000 0.502 132 L N 1.828 123.062 121.223 0.018 0.000 2.593 132 L HA -0.157 4.555 4.340 0.620 0.000 0.287 132 L C 1.723 178.674 176.870 0.135 0.000 1.243 132 L CA 0.225 55.124 54.840 0.098 0.000 0.890 132 L CB 0.210 42.329 42.059 0.100 0.000 1.134 132 L HN 0.525 nan 8.230 nan 0.000 0.502 133 Y N 3.228 123.589 120.300 0.103 0.000 2.184 133 Y HA 0.089 5.017 4.550 0.630 0.000 0.290 133 Y C 1.013 176.941 175.900 0.048 0.000 1.129 133 Y CA 1.247 59.407 58.100 0.099 0.000 1.144 133 Y CB 0.399 38.971 38.460 0.187 0.000 0.995 133 Y HN 0.677 nan 8.280 nan 0.000 0.513 134 A N -0.456 122.513 122.820 0.249 0.000 2.594 134 A HA 0.626 5.318 4.320 0.620 0.000 0.291 134 A C -1.930 175.736 177.584 0.137 0.000 1.105 134 A CA -0.557 51.529 52.037 0.082 0.000 0.694 134 A CB 1.158 20.124 19.000 -0.057 0.000 1.291 134 A HN 0.212 nan 8.150 nan 0.000 0.410 135 I N -0.004 120.593 120.570 0.044 0.000 2.722 135 I HA 0.595 5.137 4.170 0.620 0.000 0.295 135 I C -0.334 175.774 176.117 -0.016 0.000 1.161 135 I CA -0.163 61.158 61.300 0.035 0.000 1.032 135 I CB 2.156 40.155 38.000 -0.002 0.000 1.244 135 I HN 0.634 nan 8.210 nan 0.000 0.421 136 S N 3.868 119.552 115.700 -0.026 0.000 2.578 136 S HA 0.394 5.236 4.470 0.620 0.000 0.283 136 S C 0.934 175.445 174.600 -0.148 0.000 1.195 136 S CA -0.666 57.482 58.200 -0.086 0.000 1.050 136 S CB 1.682 64.840 63.200 -0.070 0.000 1.012 136 S HN 0.493 nan 8.310 nan 0.000 0.511 137 V N 2.665 122.447 119.914 -0.220 0.000 2.307 137 V HA 0.066 4.558 4.120 0.620 0.000 0.245 137 V C 0.740 176.571 176.094 -0.438 0.000 1.045 137 V CA 1.316 63.399 62.300 -0.363 0.000 1.024 137 V CB -0.564 30.941 31.823 -0.530 0.000 0.651 137 V HN 0.757 nan 8.190 nan 0.000 0.449 138 Q N -0.547 118.952 119.800 -0.502 0.000 2.438 138 Q HA 0.324 5.036 4.340 0.620 0.000 0.272 138 Q C -1.424 174.293 176.000 -0.472 0.000 0.994 138 Q CA -0.582 54.915 55.803 -0.511 0.000 0.887 138 Q CB 1.524 29.656 28.738 -1.010 0.000 1.432 138 Q HN 0.394 nan 8.270 nan 0.000 0.392 139 N N 1.885 120.242 118.700 -0.572 0.000 2.422 139 N HA 0.182 5.294 4.740 0.620 0.000 0.264 139 N C -0.941 174.284 175.510 -0.475 0.000 1.063 139 N CA 0.204 52.794 53.050 -0.767 0.000 0.959 139 N CB 0.462 37.909 38.487 -1.733 0.000 1.087 139 N HN 0.574 nan 8.380 nan 0.000 0.483 140 E N 1.941 121.994 120.200 -0.245 0.000 2.246 140 E HA -0.176 4.545 4.350 0.620 0.000 0.173 140 E C -1.756 174.976 176.600 0.219 0.000 1.532 140 E CA 0.049 56.499 56.400 0.084 0.000 0.672 140 E CB -0.489 29.434 29.700 0.372 0.000 1.078 140 E HN 0.675 nan 8.360 nan 0.000 0.338 141 P HA -0.153 nan 4.420 nan 0.000 0.223 141 P C 0.680 178.150 177.300 0.284 0.000 1.151 141 P CA 1.336 64.528 63.100 0.154 0.000 0.787 141 P CB 0.126 31.790 31.700 -0.060 0.000 0.788 142 D N -2.280 118.288 120.400 0.280 0.000 2.395 142 D HA -0.065 4.947 4.640 0.620 0.000 0.226 142 D C -0.244 176.294 176.300 0.396 0.000 1.146 142 D CA -0.697 53.568 54.000 0.441 0.000 0.830 142 D CB -0.974 40.070 40.800 0.406 0.000 0.958 142 D HN 0.175 nan 8.370 nan 0.000 0.501 143 Y N -0.002 120.120 120.300 -0.296 0.000 2.911 143 Y HA 0.453 5.379 4.550 0.627 0.000 0.257 143 Y C 0.292 175.303 175.900 -1.482 0.000 0.920 143 Y CA -0.580 57.024 58.100 -0.827 0.000 1.134 143 Y CB 0.650 38.645 38.460 -0.775 0.000 1.200 143 Y HN 0.052 nan 8.280 nan 0.000 0.625 144 A N -0.300 121.044 122.820 -2.461 0.000 2.415 144 A HA 0.140 4.832 4.320 0.620 0.000 0.248 144 A C 1.246 177.679 177.584 -1.918 0.000 1.299 144 A CA 0.101 50.704 52.037 -2.389 0.000 0.899 144 A CB -0.609 17.388 19.000 -1.671 0.000 0.997 144 A HN 0.710 nan 8.150 nan 0.000 0.506 145 H N 1.701 119.889 119.070 -1.471 0.000 2.346 145 H HA -0.231 4.698 4.556 0.621 0.000 0.285 145 H C 0.963 175.984 175.328 -0.512 0.000 1.123 145 H CA 2.151 57.840 56.048 -0.599 0.000 1.182 145 H CB -0.024 29.412 29.762 -0.543 0.000 1.351 145 H HN 0.841 nan 8.280 nan 0.000 0.475 146 E N -1.878 117.961 120.200 -0.601 0.000 2.887 146 E HA 0.228 4.950 4.350 0.620 0.000 0.206 146 E C 0.063 176.737 176.600 0.124 0.000 0.983 146 E CA -0.310 55.972 56.400 -0.197 0.000 1.141 146 E CB 0.327 29.996 29.700 -0.051 0.000 1.061 146 E HN 0.536 nan 8.360 nan 0.000 0.468 147 W N 0.125 121.417 121.300 -0.013 0.000 4.434 147 W HA 0.504 5.538 4.660 0.623 0.000 0.531 147 W C -0.490 176.024 176.519 -0.009 0.000 3.324 147 W CA -0.541 56.851 57.345 0.078 0.000 1.122 147 W CB -0.022 29.569 29.460 0.220 0.000 2.163 147 W HN -0.358 nan 8.180 nan 0.000 0.405 148 T N 1.133 115.902 114.554 0.358 0.000 2.770 148 T HA 0.277 4.998 4.350 0.620 0.000 0.283 148 T C -1.314 173.532 174.700 0.243 0.000 0.988 148 T CA -0.270 61.970 62.100 0.233 0.000 0.957 148 T CB 0.375 69.417 68.868 0.291 0.000 0.930 148 T HN 0.190 nan 8.240 nan 0.000 0.443 149 W N 2.268 123.691 121.300 0.205 0.000 2.202 149 W HA 0.513 5.547 4.660 0.623 0.000 0.332 149 W C -0.718 175.920 176.519 0.199 0.000 1.263 149 W CA -0.278 57.214 57.345 0.245 0.000 1.223 149 W CB 0.681 30.307 29.460 0.276 0.000 1.128 149 W HN 0.581 nan 8.180 nan 0.000 0.573 150 W N 1.621 123.106 121.300 0.308 0.000 3.097 150 W HA 0.376 5.410 4.660 0.624 0.000 0.335 150 W C -0.024 176.614 176.519 0.199 0.000 1.114 150 W CA -1.306 56.137 57.345 0.163 0.000 1.231 150 W CB 0.775 30.273 29.460 0.064 0.000 1.388 150 W HN 0.223 nan 8.180 nan 0.000 0.485 151 T N -0.247 114.520 114.554 0.356 0.000 2.849 151 T HA 0.317 5.039 4.350 0.620 0.000 0.284 151 T C -1.746 173.110 174.700 0.259 0.000 1.004 151 T CA -1.443 60.816 62.100 0.266 0.000 1.021 151 T CB 1.608 70.577 68.868 0.169 0.000 1.013 151 T HN 0.092 nan 8.240 nan 0.000 0.527 152 P HA -0.141 nan 4.420 nan 0.000 0.216 152 P C 1.862 179.266 177.300 0.173 0.000 1.154 152 P CA 1.203 64.401 63.100 0.163 0.000 0.865 152 P CB 0.036 31.808 31.700 0.121 0.000 0.789 153 Q N -0.394 119.502 119.800 0.161 0.000 2.123 153 Q HA -0.146 4.565 4.340 0.620 0.000 0.199 153 Q C 2.057 178.187 176.000 0.218 0.000 0.966 153 Q CA 1.274 57.167 55.803 0.151 0.000 0.845 153 Q CB -0.482 28.315 28.738 0.099 0.000 0.907 153 Q HN 0.498 nan 8.270 nan 0.000 0.439 154 E N 0.732 121.112 120.200 0.299 0.000 2.012 154 E HA -0.174 4.548 4.350 0.620 0.000 0.197 154 E C 2.081 179.048 176.600 0.612 0.000 1.007 154 E CA 0.914 57.601 56.400 0.479 0.000 0.816 154 E CB -0.121 29.877 29.700 0.496 0.000 0.762 154 E HN 0.205 nan 8.360 nan 0.000 0.451 155 I N 1.161 122.057 120.570 0.544 0.000 2.185 155 I HA -0.257 4.285 4.170 0.620 0.000 0.246 155 I C 2.578 178.889 176.117 0.324 0.000 1.088 155 I CA 1.045 62.569 61.300 0.374 0.000 1.347 155 I CB -0.935 37.154 38.000 0.148 0.000 1.041 155 I HN 0.215 nan 8.210 nan 0.000 0.415 156 L N 1.073 122.454 121.223 0.263 0.000 2.042 156 L HA -0.194 4.518 4.340 0.620 0.000 0.210 156 L C 2.644 179.648 176.870 0.223 0.000 1.076 156 L CA 1.789 56.748 54.840 0.198 0.000 0.749 156 L CB -0.677 41.467 42.059 0.142 0.000 0.893 156 L HN 0.100 nan 8.230 nan 0.000 0.432 157 R N -1.557 119.114 120.500 0.285 0.000 2.062 157 R HA -0.146 4.566 4.340 0.620 0.000 0.231 157 R C 2.262 178.779 176.300 0.361 0.000 1.136 157 R CA 1.750 58.003 56.100 0.256 0.000 0.948 157 R CB -0.819 29.591 30.300 0.183 0.000 0.845 157 R HN 0.370 nan 8.270 nan 0.000 0.430 158 F N 0.934 121.152 119.950 0.447 0.000 2.147 158 F HA -0.320 4.579 4.527 0.620 0.000 0.301 158 F C 2.133 178.060 175.800 0.212 0.000 1.084 158 F CA 1.427 59.665 58.000 0.397 0.000 1.268 158 F CB 0.009 39.223 39.000 0.357 0.000 1.009 158 F HN -0.023 nan 8.300 nan 0.000 0.486 159 M N 0.267 120.085 119.600 0.363 0.000 2.086 159 M HA -0.162 4.690 4.480 0.620 0.000 0.261 159 M C 2.242 178.593 176.300 0.085 0.000 1.067 159 M CA 1.631 57.048 55.300 0.195 0.000 1.116 159 M CB -1.095 31.601 32.600 0.159 0.000 1.348 159 M HN 0.068 nan 8.290 nan 0.000 0.407 160 R N -0.512 120.045 120.500 0.094 0.000 2.062 160 R HA -0.126 4.586 4.340 0.620 0.000 0.231 160 R C 2.041 178.348 176.300 0.012 0.000 1.136 160 R CA 1.638 57.767 56.100 0.049 0.000 0.948 160 R CB -0.265 30.068 30.300 0.055 0.000 0.845 160 R HN 0.512 nan 8.270 nan 0.000 0.430 161 E N -0.792 119.413 120.200 0.009 0.000 2.340 161 E HA 0.013 4.734 4.350 0.620 0.000 0.194 161 E C 0.998 177.537 176.600 -0.102 0.000 0.996 161 E CA 0.445 56.831 56.400 -0.023 0.000 0.869 161 E CB 0.322 30.027 29.700 0.009 0.000 0.835 161 E HN 0.293 nan 8.360 nan 0.000 0.493 162 N N 0.244 118.794 118.700 -0.250 0.000 2.594 162 N HA 0.098 5.210 4.740 0.620 0.000 0.237 162 N C 1.601 176.851 175.510 -0.433 0.000 1.057 162 N CA 0.932 53.691 53.050 -0.484 0.000 0.883 162 N CB -0.588 37.291 38.487 -1.014 0.000 1.538 162 N HN 0.024 nan 8.380 nan 0.000 0.451 163 A N 1.029 123.608 122.820 -0.402 0.000 2.001 163 A HA -0.202 4.490 4.320 0.620 0.000 0.224 163 A C 2.206 179.760 177.584 -0.050 0.000 1.203 163 A CA 2.416 54.416 52.037 -0.062 0.000 0.667 163 A CB -1.528 17.514 19.000 0.071 0.000 0.823 163 A HN 0.382 nan 8.150 nan 0.000 0.473 164 G N -1.250 107.509 108.800 -0.068 0.000 2.462 164 G HA2 -0.117 4.215 3.960 0.620 0.000 0.220 164 G HA3 -0.117 4.215 3.960 0.620 0.000 0.220 164 G C 1.708 176.587 174.900 -0.036 0.000 1.121 164 G CA 1.420 46.495 45.100 -0.041 0.000 0.758 164 G HN 0.574 nan 8.290 nan 0.000 0.559 165 S N 0.773 116.446 115.700 -0.046 0.000 2.325 165 S HA 0.038 4.880 4.470 0.620 0.000 0.213 165 S C 1.041 175.635 174.600 -0.010 0.000 1.031 165 S CA -0.095 58.091 58.200 -0.025 0.000 0.984 165 S CB -0.297 62.888 63.200 -0.024 0.000 0.939 165 S HN 0.319 nan 8.310 nan 0.000 0.438 166 I N 3.707 124.277 120.570 0.000 0.000 3.513 166 I HA -0.166 4.376 4.170 0.620 0.000 0.343 166 I C 0.016 176.128 176.117 -0.009 0.000 1.230 166 I CA 0.034 61.339 61.300 0.009 0.000 1.530 166 I CB -0.530 37.488 38.000 0.030 0.000 1.323 166 I HN 0.108 nan 8.210 nan 0.000 0.460 167 N N 6.283 124.976 118.700 -0.012 0.000 3.210 167 N HA 0.472 5.583 4.740 0.620 0.000 0.314 167 N C -0.224 175.264 175.510 -0.037 0.000 1.291 167 N CA 0.121 53.156 53.050 -0.024 0.000 1.202 167 N CB 0.159 38.633 38.487 -0.021 0.000 1.475 167 N HN 0.741 nan 8.380 nan 0.000 0.554 168 A N 0.032 122.826 122.820 -0.043 0.000 2.597 168 A HA 0.466 5.158 4.320 0.620 0.000 0.292 168 A C -0.489 177.046 177.584 -0.082 0.000 1.057 168 A CA -0.897 51.100 52.037 -0.066 0.000 0.674 168 A CB 1.133 20.107 19.000 -0.044 0.000 1.278 168 A HN 0.318 nan 8.150 nan 0.000 0.416 169 R N -0.051 120.368 120.500 -0.135 0.000 2.638 169 R HA 0.299 5.011 4.340 0.620 0.000 0.268 169 R C -0.722 175.505 176.300 -0.123 0.000 1.006 169 R CA 0.164 56.173 56.100 -0.152 0.000 1.088 169 R CB 0.259 30.415 30.300 -0.241 0.000 0.950 169 R HN 0.369 nan 8.270 nan 0.000 0.419 170 V N 5.452 125.297 119.914 -0.114 0.000 2.357 170 V HA 0.230 4.721 4.120 0.620 0.000 0.284 170 V C 0.023 176.030 176.094 -0.145 0.000 1.018 170 V CA -0.615 61.632 62.300 -0.088 0.000 0.841 170 V CB 1.308 33.117 31.823 -0.023 0.000 0.991 170 V HN 0.489 nan 8.190 nan 0.000 0.437 171 I N 4.506 124.973 120.570 -0.173 0.000 2.472 171 I HA 0.739 5.280 4.170 0.620 0.000 0.290 171 I C 0.472 176.493 176.117 -0.159 0.000 1.016 171 I CA 0.626 61.790 61.300 -0.227 0.000 1.348 171 I CB 1.502 39.349 38.000 -0.255 0.000 1.417 171 I HN 0.781 nan 8.210 nan 0.000 0.521 172 A N 7.088 129.814 122.820 -0.156 0.000 2.597 172 A HA 0.772 5.463 4.320 0.620 0.000 0.292 172 A C -2.623 174.893 177.584 -0.115 0.000 1.057 172 A CA -0.770 51.179 52.037 -0.146 0.000 0.674 172 A CB 1.630 20.569 19.000 -0.102 0.000 1.278 172 A HN 0.465 nan 8.150 nan 0.000 0.416 173 P HA 0.235 nan 4.420 nan 0.000 0.290 173 P C -0.429 176.734 177.300 -0.227 0.000 1.519 173 P CA 0.118 63.118 63.100 -0.166 0.000 1.189 173 P CB 0.351 31.993 31.700 -0.097 0.000 1.569 174 E N -0.417 119.625 120.200 -0.263 0.000 2.360 174 E HA -0.171 4.550 4.350 0.620 0.000 0.238 174 E C -0.084 176.225 176.600 -0.483 0.000 1.186 174 E CA 0.363 56.500 56.400 -0.438 0.000 0.719 174 E CB -2.046 27.409 29.700 -0.408 0.000 1.236 174 E HN 0.265 nan 8.360 nan 0.000 0.386 175 S N -0.054 115.464 115.700 -0.303 0.000 2.546 175 S HA 0.111 4.953 4.470 0.620 0.000 0.290 175 S C 1.071 175.521 174.600 -0.250 0.000 1.290 175 S CA 0.205 58.300 58.200 -0.175 0.000 1.069 175 S CB 0.230 63.363 63.200 -0.112 0.000 0.846 175 S HN 0.393 nan 8.310 nan 0.000 0.495 176 F N 3.024 122.900 119.950 -0.124 0.000 2.408 176 F HA 0.057 4.954 4.527 0.616 0.000 0.300 176 F C 1.600 177.401 175.800 0.002 0.000 1.090 176 F CA 1.250 59.240 58.000 -0.016 0.000 1.427 176 F CB -0.118 38.829 39.000 -0.088 0.000 1.070 176 F HN 0.704 nan 8.300 nan 0.000 0.549 177 Q N -1.282 118.002 119.800 -0.860 0.000 2.023 177 Q HA 0.045 4.757 4.340 0.620 0.000 0.221 177 Q C -0.196 175.598 176.000 -0.342 0.000 0.806 177 Q CA -0.439 54.920 55.803 -0.740 0.000 1.052 177 Q CB -0.185 27.760 28.738 -1.321 0.000 1.229 177 Q HN 0.305 nan 8.270 nan 0.000 0.440 178 Y N -0.336 119.704 120.300 -0.433 0.000 4.272 178 Y HA -0.245 4.684 4.550 0.632 0.000 0.232 178 Y C -1.331 174.369 175.900 -0.333 0.000 1.149 178 Y CA 0.477 58.370 58.100 -0.346 0.000 1.961 178 Y CB -1.773 36.494 38.460 -0.321 0.000 1.611 178 Y HN 0.356 nan 8.280 nan 0.000 0.682 179 L N 1.868 122.961 121.223 -0.217 0.000 2.530 179 L HA -0.008 4.704 4.340 0.620 0.000 0.273 179 L C 1.638 178.374 176.870 -0.224 0.000 1.141 179 L CA 0.287 54.998 54.840 -0.216 0.000 0.905 179 L CB 0.457 42.441 42.059 -0.124 0.000 1.202 179 L HN -0.028 nan 8.230 nan 0.000 0.473 180 K N 2.358 122.551 120.400 -0.345 0.000 2.283 180 K HA -0.114 4.578 4.320 0.620 0.000 0.202 180 K C 1.535 178.076 176.600 -0.098 0.000 1.048 180 K CA 0.740 56.813 56.287 -0.357 0.000 0.948 180 K CB -0.449 31.748 32.500 -0.505 0.000 0.742 180 K HN 0.747 nan 8.250 nan 0.000 0.458 181 N N 1.491 120.156 118.700 -0.057 0.000 2.272 181 N HA -0.189 4.922 4.740 0.620 0.000 0.185 181 N C 1.546 177.082 175.510 0.043 0.000 1.014 181 N CA 0.924 53.980 53.050 0.011 0.000 0.870 181 N CB -0.508 37.993 38.487 0.023 0.000 0.975 181 N HN 0.162 nan 8.380 nan 0.000 0.433 182 L N 0.392 121.636 121.223 0.034 0.000 2.599 182 L HA 0.172 4.883 4.340 0.620 0.000 0.230 182 L C 1.257 178.168 176.870 0.069 0.000 1.141 182 L CA 0.813 55.690 54.840 0.062 0.000 0.877 182 L CB -0.118 41.975 42.059 0.057 0.000 1.009 182 L HN 0.415 nan 8.230 nan 0.000 0.447 183 S N -4.830 110.923 115.700 0.089 0.000 2.744 183 S HA 0.159 5.001 4.470 0.620 0.000 0.265 183 S C 1.147 175.859 174.600 0.186 0.000 1.065 183 S CA -0.247 58.038 58.200 0.141 0.000 1.191 183 S CB -0.211 63.105 63.200 0.193 0.000 1.150 183 S HN 0.210 nan 8.310 nan 0.000 0.646 184 D N 3.517 124.022 120.400 0.176 0.000 2.097 184 D HA 0.027 5.038 4.640 0.620 0.000 0.195 184 D C -0.971 175.393 176.300 0.106 0.000 0.989 184 D CA 1.125 55.222 54.000 0.163 0.000 0.827 184 D CB -1.804 39.077 40.800 0.134 0.000 0.966 184 D HN 0.303 nan 8.370 nan 0.000 0.456 185 P HA -0.140 nan 4.420 nan 0.000 0.219 185 P C 1.413 178.759 177.300 0.077 0.000 1.145 185 P CA 1.008 64.156 63.100 0.079 0.000 0.813 185 P CB -0.022 31.731 31.700 0.088 0.000 0.771 186 I N -2.496 118.126 120.570 0.087 0.000 2.628 186 I HA -0.084 4.458 4.170 0.620 0.000 0.255 186 I C 2.094 178.248 176.117 0.061 0.000 1.119 186 I CA 0.546 61.893 61.300 0.078 0.000 1.448 186 I CB -0.411 37.642 38.000 0.087 0.000 1.133 186 I HN -0.178 nan 8.210 nan 0.000 0.438 187 L N 0.723 121.986 121.223 0.067 0.000 2.131 187 L HA -0.176 4.536 4.340 0.620 0.000 0.210 187 L C 1.606 178.481 176.870 0.008 0.000 1.092 187 L CA 1.169 56.027 54.840 0.030 0.000 0.759 187 L CB -0.628 41.440 42.059 0.014 0.000 0.903 187 L HN 0.291 nan 8.230 nan 0.000 0.435 188 N N -0.570 118.144 118.700 0.024 0.000 2.383 188 N HA -0.033 5.078 4.740 0.620 0.000 0.192 188 N C -0.271 175.248 175.510 0.015 0.000 1.141 188 N CA 0.452 53.511 53.050 0.015 0.000 0.851 188 N CB 0.016 38.518 38.487 0.025 0.000 0.976 188 N HN 0.230 nan 8.380 nan 0.000 0.465 189 D N -0.316 120.096 120.400 0.019 0.000 2.438 189 D HA 0.283 5.295 4.640 0.620 0.000 0.257 189 D C -1.948 174.359 176.300 0.012 0.000 1.148 189 D CA -2.117 51.895 54.000 0.019 0.000 0.902 189 D CB 1.363 42.183 40.800 0.033 0.000 1.062 189 D HN -0.131 nan 8.370 nan 0.000 0.518 190 P HA -0.196 nan 4.420 nan 0.000 0.221 190 P C 0.984 178.284 177.300 -0.000 0.000 1.141 190 P CA 0.997 64.094 63.100 -0.005 0.000 0.794 190 P CB 0.281 31.975 31.700 -0.010 0.000 0.764 191 Q N -0.831 118.972 119.800 0.006 0.000 2.134 191 Q HA -0.003 4.709 4.340 0.620 0.000 0.195 191 Q C 2.075 178.084 176.000 0.015 0.000 0.958 191 Q CA 1.019 56.827 55.803 0.007 0.000 0.840 191 Q CB -0.496 28.246 28.738 0.008 0.000 0.918 191 Q HN 0.090 nan 8.270 nan 0.000 0.467 192 A N 1.253 124.089 122.820 0.028 0.000 1.883 192 A HA -0.196 4.495 4.320 0.620 0.000 0.217 192 A C 2.019 179.623 177.584 0.034 0.000 1.186 192 A CA 1.399 53.462 52.037 0.042 0.000 0.624 192 A CB -0.987 18.050 19.000 0.062 0.000 0.822 192 A HN 0.487 nan 8.150 nan 0.000 0.444 193 L N -0.081 121.159 121.223 0.027 0.000 2.089 193 L HA -0.236 4.476 4.340 0.620 0.000 0.213 193 L C 2.681 179.556 176.870 0.008 0.000 1.079 193 L CA 2.251 57.103 54.840 0.019 0.000 0.758 193 L CB -0.864 41.197 42.059 0.004 0.000 0.891 193 L HN 0.409 nan 8.230 nan 0.000 0.433 194 A N -0.640 122.182 122.820 0.003 0.000 1.883 194 A HA -0.223 4.469 4.320 0.620 0.000 0.217 194 A C 1.924 179.506 177.584 -0.003 0.000 1.186 194 A CA 1.916 53.951 52.037 -0.004 0.000 0.624 194 A CB -0.750 18.246 19.000 -0.006 0.000 0.822 194 A HN 0.604 nan 8.150 nan 0.000 0.444 195 N N -0.918 117.784 118.700 0.004 0.000 2.571 195 N HA 0.053 5.165 4.740 0.620 0.000 0.189 195 N C 0.415 175.928 175.510 0.005 0.000 1.154 195 N CA 0.355 53.407 53.050 0.003 0.000 0.907 195 N CB -0.270 38.221 38.487 0.008 0.000 0.977 195 N HN 0.645 nan 8.380 nan 0.000 0.449 196 M N -0.040 119.564 119.600 0.006 0.000 2.367 196 M HA 0.119 4.971 4.480 0.620 0.000 0.339 196 M C -0.261 176.026 176.300 -0.023 0.000 1.177 196 M CA -0.110 55.188 55.300 -0.004 0.000 1.068 196 M CB 1.194 33.804 32.600 0.018 0.000 1.602 196 M HN -0.154 nan 8.290 nan 0.000 0.457 197 D N 3.143 123.507 120.400 -0.061 0.000 2.461 197 D HA 0.354 5.365 4.640 0.620 0.000 0.266 197 D C -0.499 175.736 176.300 -0.108 0.000 1.085 197 D CA 0.687 54.639 54.000 -0.079 0.000 0.887 197 D CB 1.142 41.872 40.800 -0.117 0.000 1.309 197 D HN 0.455 nan 8.370 nan 0.000 0.498 198 I N 1.420 121.877 120.570 -0.187 0.000 2.607 198 I HA 0.215 4.756 4.170 0.620 0.000 0.290 198 I C -0.895 175.096 176.117 -0.211 0.000 1.129 198 I CA -0.611 60.512 61.300 -0.296 0.000 1.042 198 I CB 3.316 40.852 38.000 -0.774 0.000 1.242 198 I HN -0.237 nan 8.210 nan 0.000 0.421 199 L N 5.184 126.329 121.223 -0.130 0.000 2.331 199 L HA 0.709 5.421 4.340 0.620 0.000 0.278 199 L C 0.255 177.032 176.870 -0.155 0.000 1.106 199 L CA 0.126 54.898 54.840 -0.113 0.000 0.824 199 L CB 0.830 42.801 42.059 -0.147 0.000 1.142 199 L HN 0.773 nan 8.230 nan 0.000 0.443 200 G N 2.057 110.764 108.800 -0.154 0.000 2.617 200 G HA2 0.571 4.903 3.960 0.620 0.000 0.306 200 G HA3 0.571 4.903 3.960 0.620 0.000 0.306 200 G C -1.219 173.542 174.900 -0.230 0.000 1.360 200 G CA -0.233 44.761 45.100 -0.175 0.000 0.983 200 G HN 0.512 nan 8.290 nan 0.000 0.496 201 T N -0.012 114.351 114.554 -0.319 0.000 2.816 201 T HA 0.615 5.337 4.350 0.620 0.000 0.299 201 T C -0.897 173.565 174.700 -0.398 0.000 1.230 201 T CA -0.605 61.233 62.100 -0.437 0.000 1.007 201 T CB 1.165 69.702 68.868 -0.551 0.000 1.289 201 T HN 0.607 nan 8.240 nan 0.000 0.508 202 H N 0.381 119.196 119.070 -0.425 0.000 2.693 202 H HA 0.616 5.550 4.556 0.629 0.000 0.348 202 H C -0.058 174.929 175.328 -0.568 0.000 1.222 202 H CA -1.061 54.667 56.048 -0.532 0.000 1.270 202 H CB 1.480 31.009 29.762 -0.389 0.000 1.798 202 H HN 0.230 nan 8.280 nan 0.000 0.592 203 L N 1.331 122.242 121.223 -0.521 0.000 3.289 203 L HA 0.175 4.887 4.340 0.620 0.000 0.291 203 L C -0.820 175.883 176.870 -0.278 0.000 1.279 203 L CA -0.231 54.367 54.840 -0.403 0.000 1.025 203 L CB 0.205 42.023 42.059 -0.401 0.000 1.413 203 L HN 0.541 nan 8.230 nan 0.000 0.593 204 Y N 1.192 121.380 120.300 -0.187 0.000 2.730 204 Y HA 0.262 5.193 4.550 0.635 0.000 0.357 204 Y C 1.562 177.427 175.900 -0.058 0.000 1.167 204 Y CA 0.744 58.750 58.100 -0.157 0.000 1.579 204 Y CB -0.148 38.214 38.460 -0.164 0.000 1.262 204 Y HN 0.360 nan 8.280 nan 0.000 0.510 205 G N 1.920 110.812 108.800 0.154 0.000 2.157 205 G HA2 -0.287 4.045 3.960 0.620 0.000 0.248 205 G HA3 -0.287 4.045 3.960 0.620 0.000 0.248 205 G C 0.180 175.145 174.900 0.108 0.000 0.979 205 G CA 0.066 45.255 45.100 0.148 0.000 0.650 205 G HN 0.539 nan 8.290 nan 0.000 0.529 206 T N 2.862 117.465 114.554 0.081 0.000 2.799 206 T HA 0.444 5.166 4.350 0.620 0.000 0.296 206 T C 0.511 175.363 174.700 0.254 0.000 0.947 206 T CA -0.061 62.099 62.100 0.100 0.000 1.141 206 T CB 1.311 70.198 68.868 0.031 0.000 0.891 206 T HN 0.340 nan 8.240 nan 0.000 0.533 207 Q N 2.272 122.189 119.800 0.196 0.000 2.354 207 Q HA 0.178 4.889 4.340 0.620 0.000 0.244 207 Q C 1.571 177.703 176.000 0.220 0.000 0.969 207 Q CA -0.363 55.547 55.803 0.179 0.000 0.885 207 Q CB 0.903 29.701 28.738 0.100 0.000 1.241 207 Q HN 0.413 nan 8.270 nan 0.000 0.461 208 V N 2.017 121.927 119.914 -0.008 0.000 2.453 208 V HA -0.303 4.189 4.120 0.620 0.000 0.252 208 V C 2.293 178.370 176.094 -0.028 0.000 1.068 208 V CA 2.501 64.619 62.300 -0.303 0.000 1.070 208 V CB -0.704 30.900 31.823 -0.366 0.000 0.664 208 V HN 0.925 nan 8.190 nan 0.000 0.461 209 S N -0.678 115.040 115.700 0.030 0.000 2.442 209 S HA -0.212 4.629 4.470 0.620 0.000 0.236 209 S C 1.634 176.281 174.600 0.079 0.000 1.007 209 S CA 1.041 59.267 58.200 0.042 0.000 0.965 209 S CB -0.247 62.968 63.200 0.026 0.000 0.773 209 S HN 0.635 nan 8.310 nan 0.000 0.504 210 Q N -0.502 119.386 119.800 0.146 0.000 2.319 210 Q HA 0.320 5.031 4.340 0.620 0.000 0.202 210 Q C 0.791 176.855 176.000 0.108 0.000 0.896 210 Q CA 0.050 55.884 55.803 0.052 0.000 0.942 210 Q CB -0.402 28.330 28.738 -0.010 0.000 1.083 210 Q HN 0.598 nan 8.270 nan 0.000 0.510 211 F N 1.330 121.306 119.950 0.043 0.000 2.234 211 F HA 0.012 4.904 4.527 0.608 0.000 0.299 211 F C -1.149 174.699 175.800 0.081 0.000 1.087 211 F CA -0.265 57.825 58.000 0.149 0.000 1.340 211 F CB -1.281 37.759 39.000 0.066 0.000 1.031 211 F HN 0.040 nan 8.300 nan 0.000 0.500 212 P HA 0.087 nan 4.420 nan 0.000 0.278 212 P C -1.281 176.080 177.300 0.101 0.000 1.258 212 P CA -0.031 63.129 63.100 0.099 0.000 0.811 212 P CB 0.714 32.457 31.700 0.072 0.000 1.063 213 Y N 1.477 121.758 120.300 -0.030 0.000 2.489 213 Y HA 0.277 5.198 4.550 0.618 0.000 0.339 213 Y C -2.334 173.594 175.900 0.047 0.000 1.135 213 Y CA -2.972 55.105 58.100 -0.038 0.000 1.321 213 Y CB 0.158 38.590 38.460 -0.046 0.000 1.098 213 Y HN 0.241 nan 8.280 nan 0.000 0.590 214 P HA -0.206 nan 4.420 nan 0.000 0.215 214 P C 1.868 179.130 177.300 -0.064 0.000 1.157 214 P CA 1.178 64.302 63.100 0.040 0.000 0.874 214 P CB 0.494 32.224 31.700 0.049 0.000 0.790 215 L N -1.187 119.983 121.223 -0.089 0.000 2.013 215 L HA -0.186 4.526 4.340 0.620 0.000 0.212 215 L C 2.263 178.914 176.870 -0.365 0.000 1.073 215 L CA 1.849 56.565 54.840 -0.208 0.000 0.753 215 L CB -1.689 40.309 42.059 -0.103 0.000 0.890 215 L HN -0.098 nan 8.230 nan 0.000 0.432 216 F N 0.295 119.717 119.950 -0.880 0.000 2.134 216 F HA -0.214 4.689 4.527 0.626 0.000 0.299 216 F C 2.497 178.128 175.800 -0.281 0.000 1.097 216 F CA 1.930 59.574 58.000 -0.594 0.000 1.264 216 F CB -0.291 38.317 39.000 -0.654 0.000 1.001 216 F HN 0.045 nan 8.300 nan 0.000 0.479 217 K N -0.204 120.091 120.400 -0.176 0.000 2.211 217 K HA -0.242 4.449 4.320 0.620 0.000 0.204 217 K C 2.222 178.681 176.600 -0.234 0.000 1.047 217 K CA 1.562 57.747 56.287 -0.170 0.000 0.935 217 K CB -0.151 32.327 32.500 -0.036 0.000 0.728 217 K HN 0.468 nan 8.250 nan 0.000 0.452 218 Q N -0.029 119.639 119.800 -0.220 0.000 2.134 218 Q HA -0.036 4.675 4.340 0.620 0.000 0.195 218 Q C 1.053 176.928 176.000 -0.209 0.000 0.958 218 Q CA 1.034 56.735 55.803 -0.169 0.000 0.840 218 Q CB 0.436 29.101 28.738 -0.121 0.000 0.918 218 Q HN 0.088 nan 8.270 nan 0.000 0.467 219 K N -1.216 119.025 120.400 -0.266 0.000 2.358 219 K HA 0.173 4.865 4.320 0.620 0.000 0.200 219 K C 0.907 177.319 176.600 -0.312 0.000 1.030 219 K CA 0.411 56.561 56.287 -0.229 0.000 1.097 219 K CB 1.182 33.592 32.500 -0.150 0.000 0.862 219 K HN 0.105 nan 8.250 nan 0.000 0.534 220 G N 1.118 109.564 108.800 -0.589 0.000 3.502 220 G HA2 0.262 4.594 3.960 0.620 0.000 0.267 220 G HA3 0.262 4.594 3.960 0.620 0.000 0.267 220 G C 0.338 174.886 174.900 -0.587 0.000 1.090 220 G CA -0.251 44.374 45.100 -0.792 0.000 0.795 220 G HN 0.192 nan 8.290 nan 0.000 0.535 221 A N -0.499 122.102 122.820 -0.365 0.000 2.555 221 A HA 0.456 5.148 4.320 0.620 0.000 0.233 221 A C 1.866 179.379 177.584 -0.120 0.000 1.060 221 A CA 1.129 53.047 52.037 -0.200 0.000 0.759 221 A CB -0.154 18.763 19.000 -0.139 0.000 0.995 221 A HN 1.685 nan 8.150 nan 0.000 0.506 222 G N 0.820 109.587 108.800 -0.055 0.000 2.257 222 G HA2 -0.249 4.082 3.960 0.620 0.000 0.267 222 G HA3 -0.249 4.082 3.960 0.620 0.000 0.267 222 G C 0.386 175.298 174.900 0.021 0.000 0.984 222 G CA 1.005 46.098 45.100 -0.012 0.000 0.626 222 G HN 0.791 nan 8.290 nan 0.000 0.540 223 K N 0.967 121.382 120.400 0.026 0.000 2.098 223 K HA 0.573 5.265 4.320 0.620 0.000 0.258 223 K C -0.564 176.210 176.600 0.289 0.000 0.973 223 K CA -0.711 55.657 56.287 0.136 0.000 0.898 223 K CB 1.162 33.766 32.500 0.173 0.000 1.057 223 K HN 0.156 nan 8.250 nan 0.000 0.447 224 D N 0.674 121.219 120.400 0.241 0.000 2.229 224 D HA 0.340 5.351 4.640 0.620 0.000 0.249 224 D C -0.916 175.505 176.300 0.202 0.000 1.027 224 D CA -0.437 53.724 54.000 0.269 0.000 0.923 224 D CB 0.863 41.802 40.800 0.231 0.000 1.174 224 D HN 0.033 nan 8.370 nan 0.000 0.443 225 L N 3.267 124.637 121.223 0.246 0.000 2.343 225 L HA 0.519 5.230 4.340 0.620 0.000 0.278 225 L C -1.897 175.241 176.870 0.447 0.000 0.996 225 L CA -0.521 54.369 54.840 0.083 0.000 0.831 225 L CB 0.619 42.571 42.059 -0.177 0.000 1.232 225 L HN 0.324 nan 8.230 nan 0.000 0.413 226 W N 5.643 126.895 121.300 -0.081 0.000 2.736 226 W HA 0.542 5.586 4.660 0.640 0.000 0.335 226 W C -0.267 176.020 176.519 -0.386 0.000 1.059 226 W CA -1.130 56.104 57.345 -0.184 0.000 1.226 226 W CB 1.638 30.915 29.460 -0.306 0.000 1.416 226 W HN 0.220 nan 8.180 nan 0.000 0.505 227 M N 3.627 122.955 119.600 -0.453 0.000 2.080 227 M HA 0.152 5.004 4.480 0.620 0.000 0.350 227 M C 0.858 176.905 176.300 -0.421 0.000 1.143 227 M CA -0.087 54.699 55.300 -0.857 0.000 1.064 227 M CB 0.252 32.043 32.600 -1.349 0.000 1.429 227 M HN 0.653 nan 8.290 nan 0.000 0.418 228 T N 0.696 115.155 114.554 -0.159 0.000 3.107 228 T HA 0.297 5.019 4.350 0.620 0.000 0.249 228 T C 0.356 175.067 174.700 0.018 0.000 1.096 228 T CA 0.031 62.208 62.100 0.129 0.000 1.012 228 T CB 0.433 69.515 68.868 0.357 0.000 0.977 228 T HN 0.709 nan 8.240 nan 0.000 0.527 229 E N -0.260 119.763 120.200 -0.296 0.000 2.647 229 E HA 0.485 5.206 4.350 0.620 0.000 0.320 229 E C -2.326 173.719 176.600 -0.925 0.000 0.951 229 E CA -0.448 55.572 56.400 -0.634 0.000 0.809 229 E CB 2.364 31.383 29.700 -1.136 0.000 1.295 229 E HN 0.082 nan 8.360 nan 0.000 0.407 230 V N 4.393 123.777 119.914 -0.883 0.000 3.167 230 V HA 0.583 5.074 4.120 0.620 0.000 0.293 230 V C -1.977 173.503 176.094 -1.023 0.000 1.379 230 V CA -0.627 60.916 62.300 -1.261 0.000 1.019 230 V CB 1.962 33.215 31.823 -0.951 0.000 1.115 230 V HN 0.607 nan 8.190 nan 0.000 0.442 231 Y N 3.564 123.405 120.300 -0.765 0.000 2.549 231 Y HA 0.922 5.830 4.550 0.598 0.000 0.339 231 Y C -1.130 174.522 175.900 -0.413 0.000 1.053 231 Y CA -1.881 55.541 58.100 -1.129 0.000 1.105 231 Y CB 1.408 39.452 38.460 -0.694 0.000 1.258 231 Y HN 0.705 nan 8.280 nan 0.000 0.478 232 Y N 2.218 122.424 120.300 -0.157 0.000 2.573 232 Y HA 0.347 5.261 4.550 0.607 0.000 0.328 232 Y C -2.487 173.604 175.900 0.318 0.000 1.170 232 Y CA -2.209 55.894 58.100 0.006 0.000 1.078 232 Y CB 2.785 41.014 38.460 -0.386 0.000 1.341 232 Y HN 0.472 nan 8.280 nan 0.000 0.459 233 P HA 0.075 nan 4.420 nan 0.000 0.245 233 P C -1.132 175.940 177.300 -0.380 0.000 1.206 233 P CA 1.015 63.504 63.100 -1.018 0.000 0.781 233 P CB 0.445 31.770 31.700 -0.627 0.000 0.994 234 N N -1.404 117.278 118.700 -0.030 0.000 3.179 234 N HA 0.234 5.346 4.740 0.620 0.000 0.250 234 N C -1.054 174.495 175.510 0.066 0.000 1.507 234 N CA -0.754 52.323 53.050 0.046 0.000 0.883 234 N CB 0.117 38.591 38.487 -0.022 0.000 1.435 234 N HN -0.221 nan 8.380 nan 0.000 0.532 235 S N -1.503 114.072 115.700 -0.209 0.000 2.139 235 S HA 0.349 5.190 4.470 0.620 0.000 0.183 235 S C -1.425 172.848 174.600 -0.546 0.000 1.473 235 S CA -0.789 56.908 58.200 -0.837 0.000 1.263 235 S CB -0.740 61.338 63.200 -1.869 0.000 1.170 235 S HN 0.450 nan 8.310 nan 0.000 0.430 236 D N 3.622 123.921 120.400 -0.169 0.000 2.347 236 D HA 0.244 5.256 4.640 0.620 0.000 0.235 236 D C 0.558 176.878 176.300 0.033 0.000 1.149 236 D CA 0.207 54.172 54.000 -0.059 0.000 0.850 236 D CB 1.459 42.260 40.800 0.003 0.000 1.061 236 D HN 0.639 nan 8.370 nan 0.000 0.487 237 T N 0.699 115.271 114.554 0.029 0.000 2.867 237 T HA -0.085 4.637 4.350 0.620 0.000 0.290 237 T C 0.636 175.411 174.700 0.124 0.000 1.025 237 T CA -0.289 61.888 62.100 0.130 0.000 1.146 237 T CB -0.023 68.900 68.868 0.092 0.000 1.024 237 T HN 0.542 nan 8.240 nan 0.000 0.519 238 N N 0.546 119.340 118.700 0.156 0.000 2.783 238 N HA -0.194 4.918 4.740 0.620 0.000 0.247 238 N C 0.711 176.292 175.510 0.118 0.000 1.089 238 N CA 0.975 54.095 53.050 0.116 0.000 0.690 238 N CB -1.245 37.291 38.487 0.081 0.000 0.991 238 N HN 0.928 nan 8.380 nan 0.000 0.552 239 S N -2.740 113.054 115.700 0.156 0.000 2.578 239 S HA 0.435 5.277 4.470 0.620 0.000 0.228 239 S C 1.677 176.375 174.600 0.164 0.000 1.022 239 S CA 0.075 58.364 58.200 0.148 0.000 0.967 239 S CB 0.695 63.985 63.200 0.149 0.000 0.914 239 S HN 0.452 nan 8.310 nan 0.000 0.515 240 A N 1.570 124.489 122.820 0.165 0.000 2.216 240 A HA 0.073 4.765 4.320 0.620 0.000 0.214 240 A C 1.336 179.014 177.584 0.157 0.000 1.160 240 A CA 1.163 53.293 52.037 0.154 0.000 0.725 240 A CB -0.304 18.757 19.000 0.102 0.000 0.784 240 A HN 0.433 nan 8.150 nan 0.000 0.472 241 D N -0.776 119.718 120.400 0.157 0.000 2.398 241 D HA 0.097 5.109 4.640 0.620 0.000 0.210 241 D C 0.228 176.664 176.300 0.228 0.000 1.094 241 D CA -0.036 54.076 54.000 0.186 0.000 0.839 241 D CB 0.092 40.972 40.800 0.134 0.000 0.963 241 D HN 0.357 nan 8.370 nan 0.000 0.506 242 R N 0.570 121.191 120.500 0.201 0.000 2.502 242 R HA 0.058 4.770 4.340 0.620 0.000 0.292 242 R C -0.031 176.450 176.300 0.302 0.000 0.998 242 R CA 0.300 56.521 56.100 0.201 0.000 1.056 242 R CB 0.906 31.285 30.300 0.130 0.000 0.939 242 R HN 0.135 nan 8.270 nan 0.000 0.411 243 W N 4.980 126.316 121.300 0.060 0.000 2.606 243 W HA 0.262 5.288 4.660 0.610 0.000 0.332 243 W C -1.636 174.915 176.519 0.054 0.000 1.052 243 W CA -2.180 55.200 57.345 0.059 0.000 1.223 243 W CB 1.830 31.320 29.460 0.049 0.000 1.383 243 W HN 0.505 nan 8.180 nan 0.000 0.524 244 P HA -0.012 nan 4.420 nan 0.000 0.255 244 P C 0.981 177.908 177.300 -0.621 0.000 1.248 244 P CA 0.602 63.195 63.100 -0.846 0.000 0.807 244 P CB 0.099 31.517 31.700 -0.471 0.000 1.150 245 E N 1.210 121.261 120.200 -0.248 0.000 2.136 245 E HA -0.271 4.450 4.350 0.620 0.000 0.208 245 E C 1.705 178.214 176.600 -0.151 0.000 1.035 245 E CA 1.765 58.083 56.400 -0.137 0.000 0.838 245 E CB -0.303 29.388 29.700 -0.016 0.000 0.748 245 E HN 0.279 nan 8.360 nan 0.000 0.459 246 A N 0.661 123.371 122.820 -0.183 0.000 2.067 246 A HA -0.079 4.613 4.320 0.620 0.000 0.219 246 A C 2.142 179.653 177.584 -0.122 0.000 1.158 246 A CA 0.498 52.515 52.037 -0.034 0.000 0.661 246 A CB -0.422 18.694 19.000 0.193 0.000 0.801 246 A HN 0.305 nan 8.150 nan 0.000 0.452 247 L N -0.317 120.615 121.223 -0.485 0.000 2.089 247 L HA -0.278 4.434 4.340 0.620 0.000 0.213 247 L C 1.962 178.814 176.870 -0.031 0.000 1.079 247 L CA 1.739 56.402 54.840 -0.295 0.000 0.758 247 L CB -0.696 41.111 42.059 -0.420 0.000 0.891 247 L HN 0.352 nan 8.230 nan 0.000 0.433 248 D N -0.527 119.880 120.400 0.011 0.000 2.123 248 D HA -0.172 4.840 4.640 0.620 0.000 0.196 248 D C 2.256 178.768 176.300 0.354 0.000 0.992 248 D CA 1.054 55.168 54.000 0.190 0.000 0.833 248 D CB -0.344 40.574 40.800 0.196 0.000 0.954 248 D HN 0.099 nan 8.370 nan 0.000 0.455 249 V N 0.527 120.651 119.914 0.349 0.000 2.324 249 V HA -0.274 4.218 4.120 0.620 0.000 0.250 249 V C 2.558 178.858 176.094 0.343 0.000 1.060 249 V CA 2.013 64.582 62.300 0.447 0.000 1.042 249 V CB -0.641 31.389 31.823 0.346 0.000 0.650 249 V HN 0.233 nan 8.190 nan 0.000 0.450 250 S N -0.727 115.127 115.700 0.257 0.000 2.344 250 S HA -0.332 4.510 4.470 0.620 0.000 0.217 250 S C 2.153 176.921 174.600 0.279 0.000 1.033 250 S CA 2.277 60.641 58.200 0.273 0.000 1.017 250 S CB -0.410 62.897 63.200 0.177 0.000 0.941 250 S HN 0.718 nan 8.310 nan 0.000 0.430 251 Q N -0.433 119.482 119.800 0.191 0.000 2.234 251 Q HA -0.237 4.475 4.340 0.620 0.000 0.206 251 Q C 2.088 178.160 176.000 0.120 0.000 0.980 251 Q CA 1.658 57.542 55.803 0.135 0.000 0.869 251 Q CB -0.485 28.206 28.738 -0.079 0.000 0.912 251 Q HN 0.818 nan 8.270 nan 0.000 0.436 252 H N 0.263 119.358 119.070 0.042 0.000 2.352 252 H HA -0.121 4.789 4.556 0.589 0.000 0.299 252 H C 1.922 177.270 175.328 0.033 0.000 1.097 252 H CA 1.814 57.826 56.048 -0.061 0.000 1.311 252 H CB 0.061 29.733 29.762 -0.151 0.000 1.377 252 H HN 0.359 nan 8.280 nan 0.000 0.504 253 I N -0.160 120.376 120.570 -0.056 0.000 2.233 253 I HA -0.261 4.281 4.170 0.620 0.000 0.243 253 I C 2.675 178.668 176.117 -0.206 0.000 1.093 253 I CA 1.176 62.211 61.300 -0.442 0.000 1.380 253 I CB -0.526 36.954 38.000 -0.867 0.000 1.067 253 I HN 0.283 nan 8.210 nan 0.000 0.413 254 H N 2.213 121.241 119.070 -0.070 0.000 2.266 254 H HA -0.289 4.634 4.556 0.612 0.000 0.286 254 H C 1.977 177.329 175.328 0.040 0.000 1.102 254 H CA 2.458 58.578 56.048 0.120 0.000 1.182 254 H CB -0.421 29.442 29.762 0.169 0.000 1.345 254 H HN 0.246 nan 8.280 nan 0.000 0.485 255 N N 0.245 118.809 118.700 -0.227 0.000 2.188 255 N HA -0.093 5.019 4.740 0.620 0.000 0.184 255 N C 2.073 177.571 175.510 -0.019 0.000 1.018 255 N CA 1.226 54.070 53.050 -0.343 0.000 0.858 255 N CB -0.691 37.464 38.487 -0.553 0.000 0.989 255 N HN 0.566 nan 8.380 nan 0.000 0.426 256 A N 1.525 124.436 122.820 0.151 0.000 1.917 256 A HA -0.132 4.559 4.320 0.620 0.000 0.219 256 A C 2.219 180.025 177.584 0.371 0.000 1.182 256 A CA 1.362 53.685 52.037 0.476 0.000 0.633 256 A CB -0.348 18.902 19.000 0.416 0.000 0.819 256 A HN 0.147 nan 8.150 nan 0.000 0.448 257 M N -1.264 118.442 119.600 0.178 0.000 2.349 257 M HA -0.007 4.845 4.480 0.620 0.000 0.266 257 M C 1.868 178.230 176.300 0.103 0.000 1.076 257 M CA 1.123 56.528 55.300 0.175 0.000 1.126 257 M CB -0.476 32.271 32.600 0.245 0.000 1.392 257 M HN 0.288 nan 8.290 nan 0.000 0.440 258 V N -0.640 119.286 119.914 0.021 0.000 2.854 258 V HA -0.017 4.475 4.120 0.620 0.000 0.236 258 V C 1.913 177.980 176.094 -0.045 0.000 1.157 258 V CA 0.736 63.014 62.300 -0.036 0.000 1.187 258 V CB 0.077 31.807 31.823 -0.155 0.000 0.949 258 V HN 0.261 nan 8.190 nan 0.000 0.488 259 E N 0.753 120.916 120.200 -0.061 0.000 2.442 259 E HA 0.081 4.803 4.350 0.620 0.000 0.195 259 E C 1.819 178.445 176.600 0.043 0.000 1.030 259 E CA 1.035 57.422 56.400 -0.021 0.000 0.869 259 E CB 0.221 29.875 29.700 -0.077 0.000 0.857 259 E HN 0.585 nan 8.360 nan 0.000 0.505 260 G N 0.755 109.572 108.800 0.029 0.000 2.781 260 G HA2 -0.055 4.276 3.960 0.620 0.000 0.208 260 G HA3 -0.055 4.276 3.960 0.620 0.000 0.208 260 G C 0.093 174.712 174.900 -0.467 0.000 1.099 260 G CA -0.184 44.781 45.100 -0.226 0.000 0.776 260 G HN -0.030 nan 8.290 nan 0.000 0.532 261 D N -0.249 120.043 120.400 -0.180 0.000 2.882 261 D HA -0.156 4.856 4.640 0.620 0.000 0.229 261 D C -0.224 175.985 176.300 -0.151 0.000 1.167 261 D CA 0.693 54.629 54.000 -0.107 0.000 0.759 261 D CB -1.496 39.276 40.800 -0.047 0.000 1.088 261 D HN 0.290 nan 8.370 nan 0.000 0.425 262 F N 0.506 120.449 119.950 -0.012 0.000 2.529 262 F HA 0.070 4.982 4.527 0.642 0.000 0.365 262 F C 2.135 177.871 175.800 -0.107 0.000 1.102 262 F CA 0.311 58.261 58.000 -0.082 0.000 1.271 262 F CB 0.367 39.287 39.000 -0.133 0.000 1.120 262 F HN -0.111 nan 8.300 nan 0.000 0.579 263 Q N 1.837 121.661 119.800 0.039 0.000 2.319 263 Q HA 0.484 5.195 4.340 0.620 0.000 0.202 263 Q C -0.063 175.641 176.000 -0.492 0.000 0.896 263 Q CA 0.063 55.778 55.803 -0.147 0.000 0.942 263 Q CB 0.537 29.241 28.738 -0.055 0.000 1.083 263 Q HN 0.642 nan 8.270 nan 0.000 0.510 264 A N 0.614 123.107 122.820 -0.545 0.000 2.604 264 A HA 0.602 5.294 4.320 0.620 0.000 0.295 264 A C -2.289 175.009 177.584 -0.476 0.000 1.067 264 A CA -0.555 50.994 52.037 -0.814 0.000 0.683 264 A CB 1.103 19.252 19.000 -1.418 0.000 1.281 264 A HN 0.213 nan 8.150 nan 0.000 0.407 265 Y N 1.384 121.348 120.300 -0.560 0.000 2.301 265 Y HA 0.538 5.231 4.550 0.238 0.000 0.325 265 Y C -1.516 174.290 175.900 -0.156 0.000 1.103 265 Y CA -0.507 57.407 58.100 -0.311 0.000 1.182 265 Y CB 1.639 40.007 38.460 -0.155 0.000 1.139 265 Y HN 0.589 nan 8.280 nan 0.000 0.443 266 V N 6.549 126.325 119.914 -0.230 0.000 2.417 266 V HA 0.224 4.716 4.120 0.620 0.000 0.291 266 V C -0.317 175.787 176.094 0.017 0.000 1.024 266 V CA -0.783 61.521 62.300 0.007 0.000 0.861 266 V CB 1.203 33.139 31.823 0.188 0.000 0.985 266 V HN 0.803 nan 8.190 nan 0.000 0.436 267 W N 4.710 126.028 121.300 0.030 0.000 2.253 267 W HA 0.285 5.179 4.660 0.391 0.000 0.348 267 W C 0.464 177.147 176.519 0.273 0.000 1.229 267 W CA -1.015 56.413 57.345 0.139 0.000 1.335 267 W CB 1.015 30.632 29.460 0.262 0.000 1.165 267 W HN 0.718 nan 8.180 nan 0.000 0.631 268 W N 2.368 123.544 121.300 -0.208 0.000 1.549 268 W HA -0.089 4.920 4.660 0.583 0.000 0.402 268 W C -0.083 176.671 176.519 0.392 0.000 1.923 268 W CA -0.231 57.120 57.345 0.009 0.000 2.123 268 W CB -0.376 29.065 29.460 -0.032 0.000 1.614 268 W HN 0.125 nan 8.180 nan 0.000 0.858 269 Y N 1.759 121.934 120.300 -0.208 0.000 3.032 269 Y HA -0.206 4.714 4.550 0.616 0.000 0.344 269 Y C 1.305 177.253 175.900 0.080 0.000 1.273 269 Y CA 0.700 58.624 58.100 -0.292 0.000 1.588 269 Y CB -0.374 37.792 38.460 -0.490 0.000 1.209 269 Y HN 0.136 nan 8.280 nan 0.000 0.597 270 I N 1.419 122.115 120.570 0.208 0.000 2.233 270 I HA -0.125 4.417 4.170 0.620 0.000 0.243 270 I C 1.407 177.513 176.117 -0.018 0.000 1.093 270 I CA 0.844 62.228 61.300 0.139 0.000 1.380 270 I CB -0.079 37.974 38.000 0.088 0.000 1.067 270 I HN 0.395 nan 8.210 nan 0.000 0.413 271 R N 1.811 122.269 120.500 -0.070 0.000 2.265 271 R HA 0.471 5.183 4.340 0.620 0.000 0.319 271 R C -0.975 175.242 176.300 -0.140 0.000 1.006 271 R CA -0.314 55.713 56.100 -0.123 0.000 0.880 271 R CB 0.817 31.035 30.300 -0.135 0.000 1.077 271 R HN 0.044 nan 8.270 nan 0.000 0.454 272 R N 0.905 121.314 120.500 -0.151 0.000 3.513 272 R HA -0.039 4.673 4.340 0.620 0.000 0.243 272 R C 0.369 176.571 176.300 -0.163 0.000 1.033 272 R CA 0.238 56.211 56.100 -0.211 0.000 1.083 272 R CB 0.597 30.648 30.300 -0.416 0.000 1.246 272 R HN 0.714 nan 8.270 nan 0.000 0.526 273 S N 2.142 117.818 115.700 -0.039 0.000 2.461 273 S HA -0.228 4.613 4.470 0.620 0.000 0.246 273 S C 1.083 175.773 174.600 0.150 0.000 1.007 273 S CA 1.766 60.006 58.200 0.067 0.000 0.976 273 S CB -0.434 62.839 63.200 0.122 0.000 0.763 273 S HN 0.719 nan 8.310 nan 0.000 0.508 274 Y N -0.890 119.490 120.300 0.135 0.000 2.612 274 Y HA 0.761 5.679 4.550 0.613 0.000 0.250 274 Y C 0.765 176.851 175.900 0.310 0.000 1.175 274 Y CA -1.049 57.163 58.100 0.186 0.000 1.205 274 Y CB -0.323 38.229 38.460 0.154 0.000 1.201 274 Y HN 0.220 nan 8.280 nan 0.000 0.532 275 G N 1.171 109.968 108.800 -0.005 0.000 2.705 275 G HA2 0.390 4.722 3.960 0.620 0.000 0.299 275 G HA3 0.390 4.722 3.960 0.620 0.000 0.299 275 G C -1.882 172.876 174.900 -0.236 0.000 1.315 275 G CA -1.957 43.127 45.100 -0.027 0.000 1.045 275 G HN -0.100 nan 8.290 nan 0.000 0.517 276 P HA -0.040 nan 4.420 nan 0.000 0.223 276 P C 0.553 177.681 177.300 -0.287 0.000 1.151 276 P CA 1.129 64.008 63.100 -0.368 0.000 0.787 276 P CB 0.251 31.772 31.700 -0.298 0.000 0.788 277 M N -0.575 118.878 119.600 -0.245 0.000 2.093 277 M HA 0.352 5.204 4.480 0.620 0.000 0.297 277 M C -0.717 175.488 176.300 -0.158 0.000 0.938 277 M CA -0.775 54.385 55.300 -0.234 0.000 0.920 277 M CB 2.036 34.464 32.600 -0.286 0.000 1.517 277 M HN -0.359 nan 8.290 nan 0.000 0.427 278 K N 2.306 122.635 120.400 -0.119 0.000 2.230 278 K HA 0.089 4.781 4.320 0.620 0.000 0.253 278 K C 0.715 177.269 176.600 -0.076 0.000 1.008 278 K CA -0.377 55.866 56.287 -0.073 0.000 0.910 278 K CB 0.598 33.076 32.500 -0.036 0.000 0.994 278 K HN 0.642 nan 8.250 nan 0.000 0.495 279 E N 1.527 121.694 120.200 -0.056 0.000 2.265 279 E HA -0.191 4.531 4.350 0.620 0.000 0.196 279 E C 1.047 177.614 176.600 -0.054 0.000 0.996 279 E CA 1.167 57.531 56.400 -0.059 0.000 0.832 279 E CB -0.091 29.583 29.700 -0.043 0.000 0.756 279 E HN 0.622 nan 8.360 nan 0.000 0.491 280 D N -0.415 119.958 120.400 -0.045 0.000 2.371 280 D HA -0.044 4.968 4.640 0.620 0.000 0.234 280 D C 1.313 177.580 176.300 -0.055 0.000 1.049 280 D CA 0.926 54.902 54.000 -0.041 0.000 0.907 280 D CB 0.002 40.786 40.800 -0.028 0.000 0.891 280 D HN 0.215 nan 8.370 nan 0.000 0.531 281 G N -1.054 107.701 108.800 -0.075 0.000 2.213 281 G HA2 -0.243 4.089 3.960 0.620 0.000 0.236 281 G HA3 -0.243 4.089 3.960 0.620 0.000 0.236 281 G C 0.483 175.313 174.900 -0.116 0.000 0.991 281 G CA 0.271 45.314 45.100 -0.095 0.000 0.629 281 G HN 0.533 nan 8.290 nan 0.000 0.517 282 T N 1.140 115.635 114.554 -0.097 0.000 2.913 282 T HA 0.585 5.306 4.350 0.620 0.000 0.287 282 T C 0.815 175.432 174.700 -0.138 0.000 1.008 282 T CA -0.306 61.738 62.100 -0.093 0.000 1.067 282 T CB 0.773 69.615 68.868 -0.044 0.000 0.996 282 T HN 0.257 nan 8.240 nan 0.000 0.513 283 I N 3.297 123.761 120.570 -0.176 0.000 2.416 283 I HA 0.149 4.691 4.170 0.620 0.000 0.288 283 I C 1.094 177.085 176.117 -0.209 0.000 1.051 283 I CA -0.255 60.844 61.300 -0.335 0.000 1.375 283 I CB 1.005 38.604 38.000 -0.668 0.000 1.407 283 I HN 0.678 nan 8.210 nan 0.000 0.516 284 S N 6.791 122.379 115.700 -0.187 0.000 2.652 284 S HA 0.289 5.130 4.470 0.620 0.000 0.270 284 S C 1.062 175.732 174.600 0.117 0.000 1.243 284 S CA -0.816 57.380 58.200 -0.007 0.000 0.999 284 S CB 1.705 64.898 63.200 -0.012 0.000 0.973 284 S HN 0.480 nan 8.310 nan 0.000 0.544 285 K N 1.284 121.851 120.400 0.278 0.000 2.059 285 K HA -0.152 4.540 4.320 0.620 0.000 0.212 285 K C 2.238 179.039 176.600 0.334 0.000 1.050 285 K CA 1.639 58.171 56.287 0.409 0.000 0.927 285 K CB -0.535 32.229 32.500 0.441 0.000 0.714 285 K HN 0.650 nan 8.250 nan 0.000 0.447 286 R N -0.288 120.322 120.500 0.183 0.000 2.080 286 R HA -0.134 4.578 4.340 0.620 0.000 0.236 286 R C 2.547 178.824 176.300 -0.039 0.000 1.137 286 R CA 1.588 57.727 56.100 0.064 0.000 0.943 286 R CB -0.849 29.431 30.300 -0.034 0.000 0.846 286 R HN 0.394 nan 8.270 nan 0.000 0.431 287 G N 0.030 108.745 108.800 -0.142 0.000 2.476 287 G HA2 -0.307 4.025 3.960 0.620 0.000 0.218 287 G HA3 -0.307 4.025 3.960 0.620 0.000 0.218 287 G C 0.953 175.739 174.900 -0.191 0.000 1.164 287 G CA 1.138 46.098 45.100 -0.234 0.000 0.768 287 G HN 0.276 nan 8.290 nan 0.000 0.560 288 Y N 1.186 121.512 120.300 0.043 0.000 2.097 288 Y HA -0.133 4.796 4.550 0.632 0.000 0.282 288 Y C 2.889 178.943 175.900 0.256 0.000 1.152 288 Y CA 1.385 59.548 58.100 0.105 0.000 1.136 288 Y CB -0.604 37.926 38.460 0.116 0.000 0.975 288 Y HN 0.169 nan 8.280 nan 0.000 0.498 289 N N -0.342 118.601 118.700 0.405 0.000 2.184 289 N HA -0.239 4.873 4.740 0.620 0.000 0.190 289 N C 1.780 177.452 175.510 0.271 0.000 1.011 289 N CA 1.646 54.895 53.050 0.332 0.000 0.867 289 N CB -0.299 38.343 38.487 0.259 0.000 0.993 289 N HN 0.430 nan 8.380 nan 0.000 0.433 290 M N 0.209 119.911 119.600 0.170 0.000 2.236 290 M HA -0.013 4.838 4.480 0.620 0.000 0.266 290 M C 2.286 178.646 176.300 0.100 0.000 1.070 290 M CA 0.630 56.009 55.300 0.131 0.000 1.137 290 M CB -0.010 32.653 32.600 0.105 0.000 1.378 290 M HN 0.100 nan 8.290 nan 0.000 0.426 291 A N -0.489 122.370 122.820 0.066 0.000 1.940 291 A HA -0.221 4.471 4.320 0.620 0.000 0.219 291 A C 1.745 179.298 177.584 -0.051 0.000 1.176 291 A CA 1.496 53.503 52.037 -0.051 0.000 0.631 291 A CB -1.267 17.654 19.000 -0.132 0.000 0.814 291 A HN 0.511 nan 8.150 nan 0.000 0.446 292 H N -2.362 116.709 119.070 0.001 0.000 2.518 292 H HA -0.151 4.770 4.556 0.608 0.000 0.294 292 H C 1.416 176.594 175.328 -0.250 0.000 1.083 292 H CA 1.831 57.843 56.048 -0.060 0.000 1.264 292 H CB -0.057 29.590 29.762 -0.193 0.000 1.370 292 H HN 0.643 nan 8.280 nan 0.000 0.560 293 F N -0.250 119.613 119.950 -0.145 0.000 2.399 293 F HA -0.069 4.831 4.527 0.621 0.000 0.282 293 F C 2.819 178.208 175.800 -0.685 0.000 1.027 293 F CA 0.742 58.422 58.000 -0.533 0.000 1.333 293 F CB -0.396 37.942 39.000 -1.103 0.000 1.132 293 F HN 0.013 nan 8.300 nan 0.000 0.590 294 S N -0.010 115.398 115.700 -0.487 0.000 2.419 294 S HA -0.168 4.674 4.470 0.620 0.000 0.233 294 S C 1.716 176.163 174.600 -0.255 0.000 1.016 294 S CA 1.150 59.128 58.200 -0.370 0.000 0.974 294 S CB -0.487 62.667 63.200 -0.076 0.000 0.786 294 S HN 0.331 nan 8.310 nan 0.000 0.492 295 K N -0.475 119.669 120.400 -0.427 0.000 2.400 295 K HA 0.284 4.976 4.320 0.620 0.000 0.194 295 K C 0.488 176.520 176.600 -0.945 0.000 1.033 295 K CA 0.547 56.389 56.287 -0.741 0.000 1.021 295 K CB 0.058 31.872 32.500 -1.143 0.000 0.808 295 K HN 0.490 nan 8.250 nan 0.000 0.505 296 F N -1.289 118.468 119.950 -0.321 0.000 2.747 296 F HA 0.125 5.019 4.527 0.612 0.000 0.305 296 F C 0.618 176.177 175.800 -0.402 0.000 1.065 296 F CA -0.397 57.421 58.000 -0.303 0.000 1.230 296 F CB 0.667 39.527 39.000 -0.233 0.000 1.027 296 F HN -0.376 nan 8.300 nan 0.000 0.607 297 V N 4.155 123.943 119.914 -0.209 0.000 2.162 297 V HA 0.237 4.729 4.120 0.620 0.000 0.255 297 V C 0.193 176.048 176.094 -0.397 0.000 1.304 297 V CA -0.562 61.545 62.300 -0.322 0.000 1.198 297 V CB -0.947 30.770 31.823 -0.178 0.000 1.333 297 V HN 0.035 nan 8.190 nan 0.000 0.493 298 R N 3.747 123.669 120.500 -0.964 0.000 2.641 298 R HA 0.299 5.010 4.340 0.620 0.000 0.269 298 R C -2.467 173.759 176.300 -0.123 0.000 1.074 298 R CA -2.723 53.100 56.100 -0.462 0.000 1.133 298 R CB -0.319 29.731 30.300 -0.416 0.000 1.029 298 R HN 0.226 nan 8.270 nan 0.000 0.488 299 P HA 0.029 nan 4.420 nan 0.000 0.264 299 P C 0.685 178.055 177.300 0.117 0.000 1.193 299 P CA 0.841 63.946 63.100 0.008 0.000 0.763 299 P CB 0.405 32.088 31.700 -0.028 0.000 0.810 300 G N 1.374 110.260 108.800 0.143 0.000 2.232 300 G HA2 -0.255 4.076 3.960 0.620 0.000 0.226 300 G HA3 -0.255 4.076 3.960 0.620 0.000 0.226 300 G C 0.135 175.192 174.900 0.262 0.000 0.996 300 G CA -0.506 44.704 45.100 0.183 0.000 0.626 300 G HN 0.472 nan 8.290 nan 0.000 0.509 301 Y N 0.031 120.386 120.300 0.092 0.000 2.469 301 Y HA 0.346 5.272 4.550 0.628 0.000 0.353 301 Y C 0.967 176.965 175.900 0.163 0.000 1.269 301 Y CA 0.147 58.330 58.100 0.137 0.000 1.504 301 Y CB 0.833 39.395 38.460 0.169 0.000 1.369 301 Y HN 0.085 nan 8.280 nan 0.000 0.654 302 V N 3.018 123.097 119.914 0.275 0.000 2.638 302 V HA 0.304 4.795 4.120 0.620 0.000 0.306 302 V C -0.298 175.957 176.094 0.269 0.000 1.052 302 V CA -1.155 61.281 62.300 0.226 0.000 0.885 302 V CB 1.732 33.624 31.823 0.115 0.000 0.999 302 V HN 0.679 nan 8.190 nan 0.000 0.424 303 R N 4.460 125.117 120.500 0.262 0.000 2.641 303 R HA 0.611 5.322 4.340 0.620 0.000 0.269 303 R C -0.586 175.710 176.300 -0.007 0.000 1.074 303 R CA -0.043 56.098 56.100 0.068 0.000 1.133 303 R CB 0.678 30.986 30.300 0.013 0.000 1.029 303 R HN 0.788 nan 8.270 nan 0.000 0.488 304 I N -1.515 118.997 120.570 -0.096 0.000 3.074 304 I HA 0.428 4.970 4.170 0.620 0.000 0.310 304 I C -0.997 175.090 176.117 -0.050 0.000 1.153 304 I CA -1.338 59.940 61.300 -0.037 0.000 0.993 304 I CB 1.966 39.963 38.000 -0.005 0.000 1.237 304 I HN 0.499 nan 8.210 nan 0.000 0.443 305 D N 2.089 122.477 120.400 -0.020 0.000 2.455 305 D HA 0.566 5.578 4.640 0.620 0.000 0.241 305 D C -0.532 175.762 176.300 -0.009 0.000 1.138 305 D CA 0.661 54.653 54.000 -0.013 0.000 0.877 305 D CB 0.905 41.702 40.800 -0.006 0.000 1.187 305 D HN 0.959 nan 8.370 nan 0.000 0.451 306 A N 2.299 125.119 122.820 0.000 0.000 2.512 306 A HA 0.363 5.055 4.320 0.620 0.000 0.294 306 A C -0.284 177.310 177.584 0.018 0.000 1.054 306 A CA -0.907 51.136 52.037 0.010 0.000 0.756 306 A CB 0.951 19.969 19.000 0.031 0.000 1.293 306 A HN 0.443 nan 8.150 nan 0.000 0.395 307 T N 3.285 117.830 114.554 -0.015 0.000 2.656 307 T HA -0.020 4.702 4.350 0.620 0.000 0.263 307 T C 1.604 176.313 174.700 0.014 0.000 1.017 307 T CA 1.182 63.267 62.100 -0.025 0.000 1.216 307 T CB 0.017 68.833 68.868 -0.088 0.000 0.989 307 T HN 0.782 nan 8.240 nan 0.000 0.507 308 K N 2.702 123.141 120.400 0.065 0.000 2.116 308 K HA -0.041 4.650 4.320 0.620 0.000 0.203 308 K C 0.954 177.651 176.600 0.161 0.000 1.052 308 K CA 0.900 57.293 56.287 0.176 0.000 0.952 308 K CB 0.121 32.751 32.500 0.218 0.000 0.729 308 K HN 0.390 nan 8.250 nan 0.000 0.446 309 N N 1.116 119.844 118.700 0.048 0.000 2.672 309 N HA 0.196 5.308 4.740 0.620 0.000 0.295 309 N C -2.164 173.271 175.510 -0.125 0.000 1.924 309 N CA -1.869 51.146 53.050 -0.058 0.000 0.851 309 N CB 1.075 39.577 38.487 0.025 0.000 1.281 309 N HN -0.042 nan 8.380 nan 0.000 0.494 310 P HA -0.009 nan 4.420 nan 0.000 0.225 310 P C -0.349 176.856 177.300 -0.158 0.000 1.148 310 P CA 0.951 63.954 63.100 -0.161 0.000 0.779 310 P CB 0.371 31.939 31.700 -0.220 0.000 0.780 311 N N -1.625 116.965 118.700 -0.183 0.000 2.710 311 N HA 0.387 5.499 4.740 0.620 0.000 0.257 311 N C -1.528 173.871 175.510 -0.185 0.000 1.327 311 N CA -0.617 52.343 53.050 -0.150 0.000 0.861 311 N CB 1.322 39.731 38.487 -0.129 0.000 1.532 311 N HN -0.146 nan 8.380 nan 0.000 0.499 312 A N 1.638 124.385 122.820 -0.122 0.000 2.580 312 A HA 0.130 4.822 4.320 0.620 0.000 0.244 312 A C 0.695 178.182 177.584 -0.161 0.000 1.045 312 A CA 1.121 53.093 52.037 -0.108 0.000 0.761 312 A CB -1.039 17.933 19.000 -0.045 0.000 0.962 312 A HN 0.942 nan 8.150 nan 0.000 0.512 313 N N -0.791 117.774 118.700 -0.226 0.000 2.815 313 N HA -0.167 4.944 4.740 0.620 0.000 0.247 313 N C -0.369 174.910 175.510 -0.385 0.000 1.030 313 N CA 0.934 53.881 53.050 -0.173 0.000 0.881 313 N CB -1.255 37.263 38.487 0.050 0.000 1.134 313 N HN 0.456 nan 8.380 nan 0.000 0.582 314 V N 0.942 120.495 119.914 -0.601 0.000 2.439 314 V HA 0.479 4.971 4.120 0.620 0.000 0.282 314 V C -0.371 175.259 176.094 -0.774 0.000 1.039 314 V CA -0.159 61.880 62.300 -0.434 0.000 0.913 314 V CB 0.750 32.427 31.823 -0.243 0.000 0.983 314 V HN 0.097 nan 8.190 nan 0.000 0.460 315 Y N 2.675 122.939 120.300 -0.060 0.000 2.421 315 Y HA 0.732 5.658 4.550 0.626 0.000 0.339 315 Y C -0.332 175.371 175.900 -0.327 0.000 0.996 315 Y CA -0.961 57.044 58.100 -0.158 0.000 1.046 315 Y CB 2.261 40.603 38.460 -0.196 0.000 1.226 315 Y HN 0.323 nan 8.280 nan 0.000 0.445 316 V N 2.416 122.275 119.914 -0.091 0.000 2.841 316 V HA 0.795 5.287 4.120 0.620 0.000 0.310 316 V C -0.859 175.358 176.094 0.205 0.000 1.090 316 V CA -0.807 61.515 62.300 0.037 0.000 0.930 316 V CB 2.174 34.053 31.823 0.092 0.000 1.014 316 V HN 0.829 nan 8.190 nan 0.000 0.425 317 S N 2.454 118.299 115.700 0.241 0.000 2.556 317 S HA 0.979 5.820 4.470 0.620 0.000 0.271 317 S C -0.806 173.886 174.600 0.154 0.000 1.135 317 S CA -0.250 58.102 58.200 0.254 0.000 0.858 317 S CB 2.277 65.794 63.200 0.528 0.000 1.114 317 S HN 1.693 nan 8.310 nan 0.000 0.468 318 A N 1.351 124.055 122.820 -0.194 0.000 2.498 318 A HA 0.899 5.591 4.320 0.620 0.000 0.298 318 A C -1.852 175.447 177.584 -0.475 0.000 1.075 318 A CA -0.839 51.151 52.037 -0.078 0.000 0.714 318 A CB 1.039 20.063 19.000 0.041 0.000 1.299 318 A HN 0.914 nan 8.150 nan 0.000 0.407 319 Y N 0.185 120.629 120.300 0.239 0.000 2.588 319 Y HA 0.659 5.587 4.550 0.629 0.000 0.343 319 Y C -0.000 176.009 175.900 0.183 0.000 1.065 319 Y CA -0.909 57.343 58.100 0.253 0.000 1.038 319 Y CB 2.323 41.013 38.460 0.382 0.000 1.297 319 Y HN 0.771 nan 8.280 nan 0.000 0.467 320 K N 0.875 121.411 120.400 0.227 0.000 2.426 320 K HA 0.941 5.633 4.320 0.620 0.000 0.251 320 K C -1.044 175.329 176.600 -0.378 0.000 0.941 320 K CA -0.716 55.561 56.287 -0.016 0.000 0.808 320 K CB 2.568 35.066 32.500 -0.004 0.000 1.265 320 K HN 0.945 nan 8.250 nan 0.000 0.432 321 G N 0.984 109.343 108.800 -0.735 0.000 2.387 321 G HA2 0.271 4.602 3.960 0.620 0.000 0.294 321 G HA3 0.271 4.602 3.960 0.620 0.000 0.294 321 G C -1.285 173.236 174.900 -0.632 0.000 1.509 321 G CA -0.581 43.927 45.100 -0.987 0.000 0.806 321 G HN 0.644 nan 8.290 nan 0.000 0.546 322 D N -0.063 120.167 120.400 -0.284 0.000 2.689 322 D HA -0.176 4.835 4.640 0.620 0.000 0.237 322 D C 0.947 177.204 176.300 -0.072 0.000 1.148 322 D CA 1.624 55.580 54.000 -0.074 0.000 0.656 322 D CB -0.429 40.433 40.800 0.104 0.000 1.050 322 D HN 0.794 nan 8.370 nan 0.000 0.426 323 N N -0.179 118.451 118.700 -0.117 0.000 2.702 323 N HA -0.259 4.852 4.740 0.620 0.000 0.255 323 N C -0.885 174.602 175.510 -0.038 0.000 0.983 323 N CA 1.445 54.439 53.050 -0.095 0.000 0.768 323 N CB -0.329 38.089 38.487 -0.114 0.000 0.918 323 N HN 0.561 nan 8.380 nan 0.000 0.540 324 K N -1.337 119.038 120.400 -0.041 0.000 2.477 324 K HA 0.627 5.318 4.320 0.620 0.000 0.255 324 K C -0.872 175.751 176.600 0.039 0.000 0.952 324 K CA -0.908 55.404 56.287 0.040 0.000 0.826 324 K CB 2.097 34.688 32.500 0.152 0.000 1.331 324 K HN -0.127 nan 8.250 nan 0.000 0.437 325 V N 1.926 121.902 119.914 0.104 0.000 2.378 325 V HA 0.276 4.768 4.120 0.620 0.000 0.288 325 V C -0.486 175.749 176.094 0.235 0.000 1.016 325 V CA -0.992 61.401 62.300 0.155 0.000 0.840 325 V CB 1.445 33.343 31.823 0.124 0.000 0.994 325 V HN 0.463 nan 8.190 nan 0.000 0.431 326 V N 6.724 126.847 119.914 0.349 0.000 2.406 326 V HA 0.432 4.924 4.120 0.620 0.000 0.272 326 V C 0.094 176.424 176.094 0.395 0.000 1.043 326 V CA -0.156 62.357 62.300 0.356 0.000 0.915 326 V CB 1.230 33.291 31.823 0.397 0.000 0.988 326 V HN 0.664 nan 8.190 nan 0.000 0.466 327 I N 5.007 125.773 120.570 0.327 0.000 2.437 327 I HA 0.469 5.010 4.170 0.620 0.000 0.298 327 I C -0.509 175.785 176.117 0.294 0.000 0.984 327 I CA -0.723 60.790 61.300 0.354 0.000 1.214 327 I CB 2.053 40.257 38.000 0.340 0.000 1.365 327 I HN 0.265 nan 8.210 nan 0.000 0.469 328 V N 5.495 125.564 119.914 0.258 0.000 2.349 328 V HA 0.534 5.026 4.120 0.620 0.000 0.284 328 V C 0.050 176.209 176.094 0.108 0.000 1.014 328 V CA -0.555 61.785 62.300 0.066 0.000 0.826 328 V CB 1.272 32.973 31.823 -0.203 0.000 1.009 328 V HN 0.806 nan 8.190 nan 0.000 0.431 329 A N 6.849 129.747 122.820 0.129 0.000 2.256 329 A HA 0.859 5.551 4.320 0.620 0.000 0.317 329 A C -0.555 177.067 177.584 0.065 0.000 1.318 329 A CA -0.359 51.788 52.037 0.183 0.000 0.894 329 A CB 0.269 19.541 19.000 0.452 0.000 1.165 329 A HN 0.784 nan 8.150 nan 0.000 0.525 330 I N 2.659 123.261 120.570 0.053 0.000 2.354 330 I HA 0.268 4.810 4.170 0.620 0.000 0.292 330 I C -0.080 176.100 176.117 0.105 0.000 0.989 330 I CA -0.591 60.753 61.300 0.073 0.000 1.188 330 I CB 1.664 39.739 38.000 0.124 0.000 1.342 330 I HN 0.617 nan 8.210 nan 0.000 0.457 331 N N 5.949 124.699 118.700 0.082 0.000 2.446 331 N HA 0.300 5.412 4.740 0.620 0.000 0.265 331 N C -0.310 175.253 175.510 0.089 0.000 0.975 331 N CA -0.575 52.513 53.050 0.063 0.000 0.928 331 N CB 1.157 39.659 38.487 0.025 0.000 1.160 331 N HN 0.486 nan 8.380 nan 0.000 0.495 332 K N 0.818 121.280 120.400 0.104 0.000 2.414 332 K HA 0.193 4.884 4.320 0.620 0.000 0.204 332 K C -0.022 176.619 176.600 0.068 0.000 1.026 332 K CA -0.360 55.983 56.287 0.093 0.000 1.108 332 K CB 0.344 32.930 32.500 0.144 0.000 0.855 332 K HN 0.482 nan 8.250 nan 0.000 0.517 333 S N 1.013 116.745 115.700 0.054 0.000 2.617 333 S HA 0.180 5.022 4.470 0.620 0.000 0.269 333 S C 0.691 175.325 174.600 0.058 0.000 1.292 333 S CA -0.854 57.373 58.200 0.046 0.000 1.010 333 S CB 0.783 64.001 63.200 0.030 0.000 0.944 333 S HN 0.117 nan 8.310 nan 0.000 0.536 334 N N 0.731 119.464 118.700 0.056 0.000 2.567 334 N HA 0.031 5.142 4.740 0.620 0.000 0.195 334 N C -0.400 175.151 175.510 0.068 0.000 1.242 334 N CA 0.488 53.578 53.050 0.067 0.000 0.884 334 N CB -0.014 38.508 38.487 0.059 0.000 1.007 334 N HN 0.507 nan 8.380 nan 0.000 0.450 335 T N -0.424 114.165 114.554 0.058 0.000 2.937 335 T HA 0.418 5.140 4.350 0.620 0.000 0.297 335 T C 0.302 175.029 174.700 0.045 0.000 0.991 335 T CA -0.691 61.444 62.100 0.060 0.000 0.990 335 T CB 1.601 70.499 68.868 0.050 0.000 0.991 335 T HN 0.117 nan 8.240 nan 0.000 0.440 336 G N 2.017 110.860 108.800 0.071 0.000 2.544 336 G HA2 0.512 4.843 3.960 0.620 0.000 0.242 336 G HA3 0.512 4.843 3.960 0.620 0.000 0.242 336 G C -0.235 174.613 174.900 -0.087 0.000 1.247 336 G CA -0.278 44.790 45.100 -0.053 0.000 0.840 336 G HN 0.903 nan 8.290 nan 0.000 0.578 337 V N -0.645 119.074 119.914 -0.326 0.000 2.841 337 V HA 0.511 5.002 4.120 0.620 0.000 0.310 337 V C -0.738 175.337 176.094 -0.032 0.000 1.090 337 V CA -1.729 60.520 62.300 -0.086 0.000 0.930 337 V CB 2.059 33.858 31.823 -0.039 0.000 1.014 337 V HN 0.560 nan 8.190 nan 0.000 0.425 338 N N 3.021 121.828 118.700 0.178 0.000 2.422 338 N HA 0.441 5.553 4.740 0.620 0.000 0.264 338 N C -0.595 175.126 175.510 0.352 0.000 1.063 338 N CA 0.049 53.297 53.050 0.329 0.000 0.959 338 N CB 1.685 40.336 38.487 0.274 0.000 1.087 338 N HN 0.898 nan 8.380 nan 0.000 0.483 339 Q N 1.841 121.812 119.800 0.286 0.000 2.330 339 Q HA 0.346 5.058 4.340 0.620 0.000 0.269 339 Q C -1.239 174.435 176.000 -0.543 0.000 1.022 339 Q CA -0.753 54.967 55.803 -0.138 0.000 0.796 339 Q CB 0.970 29.560 28.738 -0.246 0.000 1.271 339 Q HN 0.477 nan 8.270 nan 0.000 0.450 340 N N 3.039 120.975 118.700 -1.274 0.000 2.456 340 N HA 0.441 5.553 4.740 0.620 0.000 0.288 340 N C -1.724 172.962 175.510 -1.374 0.000 1.059 340 N CA -0.206 51.812 53.050 -1.719 0.000 0.946 340 N CB 0.518 37.398 38.487 -2.678 0.000 1.150 340 N HN 0.474 nan 8.380 nan 0.000 0.479 341 F N 2.506 121.809 119.950 -1.078 0.000 2.427 341 F HA 0.399 5.297 4.527 0.618 0.000 0.348 341 F C -0.165 175.295 175.800 -0.566 0.000 1.125 341 F CA -1.021 56.449 58.000 -0.882 0.000 0.989 341 F CB 1.354 39.519 39.000 -1.391 0.000 1.165 341 F HN 0.043 nan 8.300 nan 0.000 0.442 342 V N 4.758 124.543 119.914 -0.216 0.000 2.427 342 V HA 0.317 4.809 4.120 0.620 0.000 0.286 342 V C -0.456 175.631 176.094 -0.012 0.000 1.034 342 V CA -0.721 61.537 62.300 -0.070 0.000 0.893 342 V CB 1.740 33.517 31.823 -0.076 0.000 0.982 342 V HN 0.475 nan 8.190 nan 0.000 0.452 343 L N 4.649 125.895 121.223 0.039 0.000 2.264 343 L HA 0.544 5.256 4.340 0.620 0.000 0.287 343 L C -0.185 176.701 176.870 0.027 0.000 1.039 343 L CA 0.045 54.915 54.840 0.050 0.000 0.829 343 L CB 1.234 43.345 42.059 0.088 0.000 1.211 343 L HN 0.749 nan 8.230 nan 0.000 0.427 344 Q N 3.910 123.718 119.800 0.015 0.000 2.256 344 Q HA 0.399 5.110 4.340 0.620 0.000 0.257 344 Q C -0.054 175.953 176.000 0.010 0.000 0.936 344 Q CA 0.006 55.813 55.803 0.007 0.000 0.903 344 Q CB 0.993 29.729 28.738 -0.003 0.000 1.263 344 Q HN 0.550 nan 8.270 nan 0.000 0.440 345 N N 1.577 120.283 118.700 0.009 0.000 2.754 345 N HA -0.147 4.965 4.740 0.620 0.000 0.248 345 N C -0.638 174.879 175.510 0.013 0.000 1.093 345 N CA 1.369 54.425 53.050 0.010 0.000 0.699 345 N CB -1.437 37.056 38.487 0.009 0.000 1.016 345 N HN 0.757 nan 8.380 nan 0.000 0.552 346 G N -1.933 106.876 108.800 0.014 0.000 2.506 346 G HA2 0.654 4.986 3.960 0.620 0.000 0.292 346 G HA3 0.654 4.986 3.960 0.620 0.000 0.292 346 G C -1.374 173.535 174.900 0.016 0.000 1.425 346 G CA 0.131 45.239 45.100 0.012 0.000 0.788 346 G HN 0.695 nan 8.290 nan 0.000 0.490 347 S N -1.392 114.315 115.700 0.012 0.000 2.546 347 S HA 0.914 5.756 4.470 0.620 0.000 0.274 347 S C -0.430 174.179 174.600 0.015 0.000 1.121 347 S CA -0.119 58.091 58.200 0.016 0.000 0.887 347 S CB 1.907 65.113 63.200 0.009 0.000 1.094 347 S HN 2.239 nan 8.310 nan 0.000 0.474 348 A N 1.241 124.074 122.820 0.022 0.000 2.401 348 A HA 0.821 5.513 4.320 0.620 0.000 0.310 348 A C 0.832 178.418 177.584 0.004 0.000 1.075 348 A CA -0.233 51.812 52.037 0.013 0.000 0.746 348 A CB 1.489 20.501 19.000 0.020 0.000 1.277 348 A HN 1.474 nan 8.150 nan 0.000 0.425 349 S N 1.479 117.175 115.700 -0.006 0.000 2.327 349 S HA 0.078 4.920 4.470 0.620 0.000 0.213 349 S C 0.606 175.189 174.600 -0.028 0.000 1.032 349 S CA 1.137 59.332 58.200 -0.009 0.000 0.960 349 S CB -0.442 62.756 63.200 -0.005 0.000 0.900 349 S HN 1.341 nan 8.310 nan 0.000 0.469 350 N N -0.669 118.001 118.700 -0.049 0.000 2.610 350 N HA 0.542 5.653 4.740 0.620 0.000 0.264 350 N C -1.921 173.503 175.510 -0.144 0.000 1.348 350 N CA -0.853 52.145 53.050 -0.087 0.000 0.819 350 N CB 1.776 40.228 38.487 -0.059 0.000 1.521 350 N HN 0.160 nan 8.380 nan 0.000 0.497 351 V N 0.433 120.215 119.914 -0.220 0.000 2.656 351 V HA 0.674 5.166 4.120 0.620 0.000 0.307 351 V C -0.429 175.535 176.094 -0.217 0.000 1.051 351 V CA -0.638 61.487 62.300 -0.293 0.000 0.893 351 V CB 1.489 32.905 31.823 -0.678 0.000 0.999 351 V HN 0.804 nan 8.190 nan 0.000 0.426 352 S N 3.709 119.313 115.700 -0.159 0.000 2.568 352 S HA 0.897 5.739 4.470 0.620 0.000 0.302 352 S C -0.607 173.805 174.600 -0.314 0.000 1.082 352 S CA -0.787 57.253 58.200 -0.266 0.000 1.009 352 S CB 1.588 64.646 63.200 -0.236 0.000 1.069 352 S HN 0.899 nan 8.310 nan 0.000 0.500 353 R N 0.833 120.946 120.500 -0.646 0.000 2.692 353 R HA 0.553 5.264 4.340 0.620 0.000 0.269 353 R C -1.927 173.917 176.300 -0.761 0.000 1.030 353 R CA -0.962 54.813 56.100 -0.541 0.000 0.882 353 R CB 0.998 31.050 30.300 -0.413 0.000 1.250 353 R HN 0.554 nan 8.270 nan 0.000 0.465 354 W N 1.525 122.644 121.300 -0.302 0.000 3.033 354 W HA 0.609 5.647 4.660 0.630 0.000 0.336 354 W C -0.901 175.555 176.519 -0.105 0.000 1.173 354 W CA -1.023 56.214 57.345 -0.180 0.000 1.185 354 W CB 2.253 31.617 29.460 -0.161 0.000 1.425 354 W HN 0.356 nan 8.180 nan 0.000 0.536 355 I N 1.505 122.189 120.570 0.189 0.000 2.548 355 I HA 0.212 4.754 4.170 0.620 0.000 0.287 355 I C -0.364 175.827 176.117 0.122 0.000 1.103 355 I CA -0.427 60.956 61.300 0.138 0.000 1.049 355 I CB 2.351 40.355 38.000 0.008 0.000 1.232 355 I HN 0.039 nan 8.210 nan 0.000 0.429 356 T N 4.491 119.147 114.554 0.171 0.000 2.749 356 T HA 0.554 5.276 4.350 0.620 0.000 0.287 356 T C 0.131 174.740 174.700 -0.152 0.000 0.970 356 T CA -0.531 61.574 62.100 0.009 0.000 0.980 356 T CB 1.117 70.128 68.868 0.238 0.000 0.924 356 T HN 0.763 nan 8.240 nan 0.000 0.456 357 S N 1.533 116.992 115.700 -0.402 0.000 2.921 357 S HA 0.459 5.301 4.470 0.620 0.000 0.315 357 S C 1.706 175.501 174.600 -1.341 0.000 1.087 357 S CA -0.236 57.616 58.200 -0.580 0.000 0.877 357 S CB 0.651 63.715 63.200 -0.226 0.000 1.340 357 S HN 0.537 nan 8.310 nan 0.000 0.622 358 S N 0.729 115.737 115.700 -1.153 0.000 2.423 358 S HA -0.028 4.813 4.470 0.620 0.000 0.231 358 S C 1.332 175.639 174.600 -0.488 0.000 1.014 358 S CA 1.004 58.631 58.200 -0.955 0.000 0.965 358 S CB -0.689 62.341 63.200 -0.284 0.000 0.785 358 S HN 1.300 nan 8.310 nan 0.000 0.495 359 S N -0.771 114.704 115.700 -0.374 0.000 2.941 359 S HA 0.564 5.406 4.470 0.620 0.000 0.251 359 S C -0.175 174.290 174.600 -0.224 0.000 1.029 359 S CA -0.448 57.617 58.200 -0.226 0.000 1.062 359 S CB 0.382 63.499 63.200 -0.138 0.000 0.977 359 S HN 0.201 nan 8.310 nan 0.000 0.552 360 S N 2.231 117.744 115.700 -0.312 0.000 2.605 360 S HA 0.478 5.319 4.470 0.620 0.000 0.279 360 S C -2.017 172.367 174.600 -0.360 0.000 1.166 360 S CA -0.716 57.322 58.200 -0.270 0.000 0.975 360 S CB 0.671 63.756 63.200 -0.192 0.000 1.111 360 S HN 0.569 nan 8.310 nan 0.000 0.465 361 N N 4.019 122.463 118.700 -0.427 0.000 2.443 361 N HA 0.430 5.542 4.740 0.620 0.000 0.269 361 N C 0.119 175.377 175.510 -0.421 0.000 0.985 361 N CA -0.624 52.040 53.050 -0.643 0.000 0.921 361 N CB 1.341 38.828 38.487 -1.667 0.000 1.195 361 N HN 0.781 nan 8.380 nan 0.000 0.492 362 L N -0.713 120.418 121.223 -0.154 0.000 3.843 362 L HA -0.274 4.438 4.340 0.620 0.000 0.411 362 L C 0.245 177.202 176.870 0.146 0.000 1.205 362 L CA 0.476 55.314 54.840 -0.004 0.000 0.945 362 L CB -0.958 41.077 42.059 -0.040 0.000 1.929 362 L HN 0.681 nan 8.230 nan 0.000 0.934 363 Q N 1.554 121.390 119.800 0.059 0.000 2.286 363 Q HA 0.277 4.989 4.340 0.620 0.000 0.267 363 Q C -2.113 173.911 176.000 0.039 0.000 1.028 363 Q CA -1.208 54.619 55.803 0.040 0.000 0.901 363 Q CB 0.940 29.652 28.738 -0.043 0.000 1.183 363 Q HN 0.023 nan 8.270 nan 0.000 0.392 364 P HA 0.016 nan 4.420 nan 0.000 0.264 364 P C -0.430 176.697 177.300 -0.288 0.000 1.183 364 P CA 0.358 63.249 63.100 -0.348 0.000 0.763 364 P CB 0.806 32.358 31.700 -0.247 0.000 0.807 365 G N 1.618 110.183 108.800 -0.391 0.000 2.753 365 G HA2 0.384 4.716 3.960 0.620 0.000 0.285 365 G HA3 0.384 4.716 3.960 0.620 0.000 0.285 365 G C -0.750 174.013 174.900 -0.229 0.000 1.344 365 G CA -0.409 44.549 45.100 -0.236 0.000 1.050 365 G HN 0.335 nan 8.290 nan 0.000 0.532 366 T N 1.553 116.026 114.554 -0.134 0.000 2.779 366 T HA 0.160 4.882 4.350 0.620 0.000 0.296 366 T C 0.668 175.299 174.700 -0.115 0.000 0.938 366 T CA -0.221 61.817 62.100 -0.103 0.000 1.119 366 T CB -0.356 68.485 68.868 -0.045 0.000 0.891 366 T HN 0.369 nan 8.240 nan 0.000 0.526 367 N N 3.740 122.360 118.700 -0.134 0.000 2.395 367 N HA 0.144 5.256 4.740 0.620 0.000 0.246 367 N C -0.559 174.893 175.510 -0.097 0.000 1.246 367 N CA 0.359 53.327 53.050 -0.137 0.000 0.879 367 N CB 0.547 38.962 38.487 -0.121 0.000 1.098 367 N HN 0.465 nan 8.380 nan 0.000 0.444 368 L N 0.751 121.895 121.223 -0.130 0.000 2.333 368 L HA 0.420 5.132 4.340 0.620 0.000 0.263 368 L C 0.010 176.809 176.870 -0.120 0.000 1.014 368 L CA -0.725 54.052 54.840 -0.105 0.000 0.820 368 L CB 2.197 44.185 42.059 -0.118 0.000 1.352 368 L HN 0.352 nan 8.230 nan 0.000 0.421 369 T N 0.669 115.194 114.554 -0.047 0.000 2.823 369 T HA 0.315 5.036 4.350 0.620 0.000 0.279 369 T C -0.366 174.348 174.700 0.024 0.000 0.998 369 T CA -0.416 61.667 62.100 -0.028 0.000 0.994 369 T CB 2.011 70.882 68.868 0.004 0.000 0.960 369 T HN 0.184 nan 8.240 nan 0.000 0.448 370 V N 4.010 123.933 119.914 0.015 0.000 2.403 370 V HA 0.082 4.573 4.120 0.620 0.000 0.265 370 V C 1.437 177.594 176.094 0.106 0.000 1.034 370 V CA 0.493 62.859 62.300 0.111 0.000 1.036 370 V CB 0.565 32.438 31.823 0.083 0.000 1.032 370 V HN 1.118 nan 8.190 nan 0.000 0.478 371 S N 5.369 121.164 115.700 0.158 0.000 2.331 371 S HA 0.045 4.887 4.470 0.620 0.000 0.208 371 S C 1.503 176.084 174.600 -0.033 0.000 1.032 371 S CA 1.113 59.359 58.200 0.078 0.000 0.991 371 S CB -0.406 62.878 63.200 0.140 0.000 0.980 371 S HN 0.798 nan 8.310 nan 0.000 0.433 372 G N 1.016 109.683 108.800 -0.222 0.000 2.961 372 G HA2 0.043 4.375 3.960 0.620 0.000 0.150 372 G HA3 0.043 4.375 3.960 0.620 0.000 0.150 372 G C 0.416 175.229 174.900 -0.145 0.000 1.864 372 G CA 0.195 45.114 45.100 -0.301 0.000 0.992 372 G HN 0.550 nan 8.290 nan 0.000 0.458 373 N N 0.073 118.694 118.700 -0.131 0.000 2.453 373 N HA 0.199 5.310 4.740 0.620 0.000 0.270 373 N C -0.723 174.842 175.510 0.091 0.000 1.195 373 N CA -0.338 52.707 53.050 -0.007 0.000 0.902 373 N CB -0.069 38.417 38.487 -0.001 0.000 1.186 373 N HN 0.650 nan 8.380 nan 0.000 0.510 374 H N -1.658 117.449 119.070 0.062 0.000 2.977 374 H HA 0.592 5.520 4.556 0.620 0.000 0.350 374 H C -1.123 174.303 175.328 0.163 0.000 1.238 374 H CA -1.448 54.616 56.048 0.027 0.000 1.124 374 H CB 0.150 29.853 29.762 -0.098 0.000 1.866 374 H HN -0.074 nan 8.280 nan 0.000 0.550 375 F N -1.746 118.266 119.950 0.104 0.000 2.643 375 F HA 0.710 5.607 4.527 0.617 0.000 0.314 375 F C -1.685 174.025 175.800 -0.150 0.000 1.096 375 F CA -1.403 56.611 58.000 0.024 0.000 0.953 375 F CB 1.254 40.255 39.000 0.001 0.000 1.345 375 F HN 0.498 nan 8.300 nan 0.000 0.468 376 W N 1.214 122.554 121.300 0.066 0.000 2.576 376 W HA 0.828 5.860 4.660 0.620 0.000 0.360 376 W C -0.613 176.062 176.519 0.260 0.000 1.109 376 W CA -0.507 56.866 57.345 0.045 0.000 1.237 376 W CB 2.118 31.572 29.460 -0.009 0.000 1.369 376 W HN 0.866 nan 8.180 nan 0.000 0.609 377 A N 0.927 124.094 122.820 0.577 0.000 2.594 377 A HA 0.285 4.976 4.320 0.620 0.000 0.296 377 A C -2.006 175.877 177.584 0.498 0.000 1.056 377 A CA -0.725 51.621 52.037 0.516 0.000 0.693 377 A CB 1.085 20.409 19.000 0.540 0.000 1.278 377 A HN 0.712 nan 8.150 nan 0.000 0.408 378 H N 2.378 121.626 119.070 0.298 0.000 2.562 378 H HA 0.550 5.479 4.556 0.621 0.000 0.314 378 H C -1.188 174.269 175.328 0.216 0.000 1.079 378 H CA -0.162 56.019 56.048 0.221 0.000 1.349 378 H CB 0.672 30.517 29.762 0.138 0.000 1.432 378 H HN 0.531 nan 8.280 nan 0.000 0.479 379 L N 8.652 129.781 121.223 -0.158 0.000 2.259 379 L HA 0.295 5.007 4.340 0.620 0.000 0.288 379 L C -2.215 174.481 176.870 -0.290 0.000 1.051 379 L CA -1.995 52.788 54.840 -0.094 0.000 0.824 379 L CB 0.989 43.060 42.059 0.020 0.000 1.206 379 L HN 0.501 nan 8.230 nan 0.000 0.429 380 P HA 0.015 nan 4.420 nan 0.000 0.270 380 P C -0.228 177.087 177.300 0.025 0.000 1.227 380 P CA -0.379 62.724 63.100 0.004 0.000 0.788 380 P CB 0.546 32.314 31.700 0.114 0.000 0.926 381 A N 2.458 125.325 122.820 0.079 0.000 2.567 381 A HA -0.036 4.656 4.320 0.620 0.000 0.240 381 A C 0.422 178.106 177.584 0.167 0.000 1.053 381 A CA 0.266 52.365 52.037 0.102 0.000 0.755 381 A CB -0.836 18.232 19.000 0.115 0.000 0.978 381 A HN 0.642 nan 8.150 nan 0.000 0.507 382 Q N -0.109 119.792 119.800 0.169 0.000 2.447 382 Q HA -0.175 4.537 4.340 0.620 0.000 0.348 382 Q C 0.059 176.337 176.000 0.463 0.000 1.421 382 Q CA 1.346 57.302 55.803 0.255 0.000 0.978 382 Q CB -2.388 26.544 28.738 0.324 0.000 1.191 382 Q HN 1.433 nan 8.270 nan 0.000 0.371 383 S N -2.467 113.410 115.700 0.294 0.000 2.627 383 S HA 0.810 5.652 4.470 0.620 0.000 0.283 383 S C -0.588 174.101 174.600 0.148 0.000 1.127 383 S CA -0.528 57.848 58.200 0.294 0.000 0.863 383 S CB 3.192 66.473 63.200 0.135 0.000 1.121 383 S HN 0.434 nan 8.310 nan 0.000 0.479 384 V N 1.531 121.460 119.914 0.024 0.000 2.444 384 V HA 0.687 5.178 4.120 0.620 0.000 0.294 384 V C -0.773 175.127 176.094 -0.324 0.000 1.022 384 V CA 0.042 62.214 62.300 -0.215 0.000 0.850 384 V CB 1.356 32.952 31.823 -0.379 0.000 0.992 384 V HN 1.099 nan 8.190 nan 0.000 0.426 385 T N 5.166 119.592 114.554 -0.214 0.000 2.867 385 T HA 0.543 5.265 4.350 0.620 0.000 0.282 385 T C -0.191 174.307 174.700 -0.336 0.000 1.000 385 T CA -0.187 61.744 62.100 -0.282 0.000 1.042 385 T CB 1.339 69.940 68.868 -0.446 0.000 0.973 385 T HN 0.807 nan 8.240 nan 0.000 0.465 386 T N 3.198 117.577 114.554 -0.293 0.000 2.807 386 T HA 0.600 5.321 4.350 0.620 0.000 0.279 386 T C -0.942 173.458 174.700 -0.499 0.000 0.993 386 T CA -0.437 61.448 62.100 -0.359 0.000 0.970 386 T CB 0.370 69.008 68.868 -0.383 0.000 0.950 386 T HN 0.339 nan 8.240 nan 0.000 0.441 387 F N 1.549 121.432 119.950 -0.112 0.000 2.444 387 F HA 0.542 5.442 4.527 0.622 0.000 0.342 387 F C 0.010 175.778 175.800 -0.053 0.000 1.121 387 F CA -1.150 56.791 58.000 -0.098 0.000 0.997 387 F CB 1.421 40.355 39.000 -0.111 0.000 1.130 387 F HN 0.168 nan 8.300 nan 0.000 0.454 388 V N 4.742 124.762 119.914 0.177 0.000 2.333 388 V HA 0.312 4.803 4.120 0.620 0.000 0.274 388 V C -0.120 176.038 176.094 0.108 0.000 1.028 388 V CA -0.774 61.641 62.300 0.191 0.000 0.851 388 V CB 1.028 33.030 31.823 0.298 0.000 1.000 388 V HN 0.518 nan 8.190 nan 0.000 0.456 389 V N 5.099 125.065 119.914 0.086 0.000 2.546 389 V HA 0.296 4.788 4.120 0.620 0.000 0.284 389 V C 0.420 176.537 176.094 0.038 0.000 1.050 389 V CA -0.694 61.611 62.300 0.009 0.000 0.981 389 V CB 1.296 33.130 31.823 0.018 0.000 0.990 389 V HN 0.813 nan 8.190 nan 0.000 0.474 390 N N 4.571 123.276 118.700 0.009 0.000 2.462 390 N HA 0.311 5.423 4.740 0.620 0.000 0.242 390 N C 0.059 175.572 175.510 0.006 0.000 1.010 390 N CA -0.404 52.658 53.050 0.020 0.000 0.939 390 N CB 1.137 39.635 38.487 0.018 0.000 1.127 390 N HN 0.562 nan 8.380 nan 0.000 0.509 391 R N 0.918 121.419 120.500 0.002 0.000 2.817 391 R HA 0.061 4.773 4.340 0.620 0.000 0.264 391 R C 0.334 176.623 176.300 -0.018 0.000 1.009 391 R CA -0.155 55.937 56.100 -0.014 0.000 1.133 391 R CB 0.396 30.674 30.300 -0.037 0.000 1.013 391 R HN 0.379 nan 8.270 nan 0.000 0.453 392 L N 1.327 122.539 121.223 -0.019 0.000 2.464 392 L HA 0.098 4.810 4.340 0.620 0.000 0.264 392 L C 0.554 177.413 176.870 -0.019 0.000 1.199 392 L CA 0.867 55.703 54.840 -0.007 0.000 0.818 392 L CB 0.471 42.532 42.059 0.004 0.000 1.102 392 L HN 0.569 nan 8.230 nan 0.000 0.473 393 E N 0.970 121.185 120.200 0.025 0.000 2.288 393 E HA 0.270 4.992 4.350 0.620 0.000 0.268 393 E C -1.038 175.670 176.600 0.181 0.000 0.885 393 E CA -0.359 56.071 56.400 0.051 0.000 0.767 393 E CB 1.369 31.099 29.700 0.051 0.000 1.220 393 E HN 0.719 nan 8.360 nan 0.000 0.427 394 H N 1.427 120.587 119.070 0.149 0.000 3.652 394 H HA 0.147 5.075 4.556 0.619 0.000 0.262 394 H C -0.529 174.962 175.328 0.272 0.000 1.104 394 H CA 0.087 56.218 56.048 0.138 0.000 1.182 394 H CB -0.101 29.726 29.762 0.109 0.000 1.756 394 H HN 0.508 nan 8.280 nan 0.000 0.867 395 H N 0.767 119.931 119.070 0.157 0.000 2.787 395 H HA 0.155 5.083 4.556 0.620 0.000 0.302 395 H C 0.304 175.871 175.328 0.398 0.000 1.098 395 H CA 0.793 56.995 56.048 0.257 0.000 1.192 395 H CB -1.121 28.748 29.762 0.179 0.000 1.316 395 H HN 0.448 nan 8.280 nan 0.000 0.590 396 H N -0.932 118.208 119.070 0.116 0.000 3.284 396 H HA -0.276 4.651 4.556 0.619 0.000 0.257 396 H C 0.592 176.044 175.328 0.207 0.000 1.091 396 H CA 1.770 57.857 56.048 0.066 0.000 1.190 396 H CB -1.743 28.010 29.762 -0.015 0.000 1.268 396 H HN 0.884 nan 8.280 nan 0.000 0.322 397 H N 0.000 119.161 119.070 0.152 0.000 2.539 397 H HA 0.000 4.928 4.556 0.620 0.000 0.296 397 H CA 0.000 56.101 56.048 0.088 0.000 1.023 397 H CB 0.000 29.810 29.762 0.081 0.000 1.292 397 H HN 0.000 nan 8.280 nan 0.000 0.496