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 1ll3_1_A DATA FIRST_RESID 0 DATA SEQUENCE MTDQAFVTLT TNDAYAKGAL VLGSSLKQHR TSRRLAVLTT PQVSDTMRKA DATA SEQUENCE LEIVFDEVIT VDILDSGDSA HLTLMKRPEL GVTLTKLHCW SLTQYSKCVF DATA SEQUENCE MDADTLVLAN IDDLFEREEL SAAPDPGWPD CFNSGVFVYQ PSVETYNQLL DATA SEQUENCE HVASEQGSFD GGDQGLLNTF FNSWATTDIR KHLPFIYNLS SISIYSYLPA DATA SEQUENCE FKAFGANAKV VHFLGQTKPW NYTYDTKTKS VRSEXXXXXM THPQFLNVWW DATA SEQUENCE DIFTTSVVPL LQQFGL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.233 176.300 -0.111 0.000 1.140 0 M CA 0.000 55.220 55.300 -0.133 0.000 0.988 0 M CB 0.000 32.465 32.600 -0.226 0.000 1.302 1 T N -3.391 111.137 114.554 -0.045 0.000 3.088 1 T HA -0.005 4.345 4.350 0.000 0.000 0.259 1 T C 0.899 175.648 174.700 0.082 0.000 1.122 1 T CA 1.259 63.367 62.100 0.014 0.000 1.095 1 T CB -0.175 68.704 68.868 0.018 0.000 0.930 1 T HN 0.677 nan 8.240 nan 0.000 0.508 2 D N 0.317 120.740 120.400 0.038 0.000 2.339 2 D HA 0.021 4.661 4.640 0.000 0.000 0.217 2 D C 0.528 176.901 176.300 0.120 0.000 1.050 2 D CA -0.091 53.971 54.000 0.103 0.000 0.856 2 D CB 0.037 40.854 40.800 0.028 0.000 0.922 2 D HN 0.478 nan 8.370 nan 0.000 0.518 3 Q N -0.016 119.734 119.800 -0.083 0.000 2.345 3 Q HA 0.734 5.074 4.340 0.000 0.000 0.268 3 Q C -1.035 174.683 176.000 -0.470 0.000 1.054 3 Q CA -0.996 54.624 55.803 -0.306 0.000 0.835 3 Q CB 2.808 31.154 28.738 -0.653 0.000 1.339 3 Q HN 0.192 nan 8.270 nan 0.000 0.447 4 A N 1.254 123.782 122.820 -0.487 0.000 2.610 4 A HA 0.706 5.026 4.320 0.000 0.000 0.291 4 A C -1.886 175.535 177.584 -0.272 0.000 1.086 4 A CA -0.663 51.092 52.037 -0.469 0.000 0.677 4 A CB 0.911 19.314 19.000 -0.996 0.000 1.278 4 A HN 0.565 nan 8.150 nan 0.000 0.414 5 F N 0.426 120.337 119.950 -0.065 0.000 2.385 5 F HA 0.593 5.120 4.527 0.001 0.000 0.336 5 F C 0.284 176.010 175.800 -0.123 0.000 1.100 5 F CA -0.074 57.887 58.000 -0.066 0.000 1.116 5 F CB 2.022 41.000 39.000 -0.037 0.000 1.166 5 F HN 0.296 nan 8.300 nan 0.000 0.511 6 V N 2.103 121.993 119.914 -0.041 0.000 2.709 6 V HA 0.590 4.710 4.120 0.000 0.000 0.308 6 V C -0.234 175.545 176.094 -0.525 0.000 1.062 6 V CA -0.539 61.687 62.300 -0.123 0.000 0.901 6 V CB 1.972 33.814 31.823 0.031 0.000 1.003 6 V HN 0.870 nan 8.190 nan 0.000 0.425 7 T N 3.494 117.820 114.554 -0.380 0.000 2.742 7 T HA 0.876 5.226 4.350 0.000 0.000 0.282 7 T C -1.880 172.688 174.700 -0.221 0.000 1.025 7 T CA -0.432 61.345 62.100 -0.538 0.000 1.020 7 T CB 1.694 70.446 68.868 -0.194 0.000 1.317 7 T HN 0.633 nan 8.240 nan 0.000 0.538 8 L N 1.047 122.239 121.223 -0.051 0.000 2.466 8 L HA 0.827 5.167 4.340 0.000 0.000 0.258 8 L C -1.221 175.671 176.870 0.037 0.000 0.973 8 L CA -0.055 54.826 54.840 0.068 0.000 0.826 8 L CB 2.379 44.603 42.059 0.275 0.000 1.372 8 L HN 0.668 nan 8.230 nan 0.000 0.409 9 T N 0.857 115.403 114.554 -0.014 0.000 3.011 9 T HA 0.454 4.804 4.350 0.000 0.000 0.303 9 T C 0.378 175.056 174.700 -0.037 0.000 0.997 9 T CA 0.318 62.413 62.100 -0.008 0.000 1.007 9 T CB 0.948 69.800 68.868 -0.026 0.000 1.017 9 T HN 0.908 nan 8.240 nan 0.000 0.443 10 T N 1.236 115.757 114.554 -0.054 0.000 3.040 10 T HA 0.301 4.651 4.350 0.000 0.000 0.250 10 T C 0.505 175.188 174.700 -0.029 0.000 1.058 10 T CA -0.037 62.029 62.100 -0.056 0.000 0.988 10 T CB -0.258 68.561 68.868 -0.082 0.000 0.993 10 T HN 0.713 nan 8.240 nan 0.000 0.519 11 N N -0.549 118.151 118.700 0.001 0.000 3.039 11 N HA 0.297 5.037 4.740 0.000 0.000 0.257 11 N C -0.576 174.930 175.510 -0.006 0.000 1.497 11 N CA -0.695 52.364 53.050 0.015 0.000 0.861 11 N CB 0.302 38.823 38.487 0.056 0.000 1.479 11 N HN -0.256 nan 8.380 nan 0.000 0.547 12 D N -0.375 120.006 120.400 -0.031 0.000 2.183 12 D HA 0.010 4.650 4.640 0.000 0.000 0.203 12 D C 1.627 177.821 176.300 -0.177 0.000 0.969 12 D CA 1.533 55.485 54.000 -0.080 0.000 0.842 12 D CB -0.371 40.395 40.800 -0.058 0.000 0.957 12 D HN 0.638 nan 8.370 nan 0.000 0.484 13 A N 0.456 123.153 122.820 -0.205 0.000 1.858 13 A HA -0.198 4.123 4.320 0.000 0.000 0.216 13 A C 1.898 178.839 177.584 -1.072 0.000 1.190 13 A CA 1.085 52.777 52.037 -0.575 0.000 0.617 13 A CB -1.067 17.745 19.000 -0.313 0.000 0.827 13 A HN 0.212 nan 8.150 nan 0.000 0.443 14 Y N -0.121 119.820 120.300 -0.598 0.000 2.509 14 Y HA 0.088 4.639 4.550 0.000 0.000 0.293 14 Y C 2.695 178.376 175.900 -0.365 0.000 1.133 14 Y CA 0.390 58.172 58.100 -0.530 0.000 1.283 14 Y CB -0.341 38.049 38.460 -0.117 0.000 1.001 14 Y HN 0.345 nan 8.280 nan 0.000 0.555 15 A N 0.264 122.980 122.820 -0.173 0.000 1.969 15 A HA -0.182 4.139 4.320 0.000 0.000 0.218 15 A C 2.173 179.689 177.584 -0.112 0.000 1.169 15 A CA 1.437 53.408 52.037 -0.109 0.000 0.635 15 A CB -0.351 18.592 19.000 -0.096 0.000 0.810 15 A HN 0.382 nan 8.150 nan 0.000 0.445 16 K N -0.618 119.641 120.400 -0.235 0.000 2.057 16 K HA -0.090 4.230 4.320 0.000 0.000 0.207 16 K C 2.150 178.739 176.600 -0.019 0.000 1.049 16 K CA 1.136 57.363 56.287 -0.101 0.000 0.931 16 K CB -0.460 31.897 32.500 -0.239 0.000 0.714 16 K HN 0.446 nan 8.250 nan 0.000 0.440 17 G N 1.317 110.037 108.800 -0.134 0.000 2.421 17 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 17 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 17 G C 1.664 176.699 174.900 0.225 0.000 1.171 17 G CA 0.985 46.261 45.100 0.294 0.000 0.775 17 G HN 0.356 nan 8.290 nan 0.000 0.543 18 A N 0.530 123.434 122.820 0.140 0.000 1.902 18 A HA 0.072 4.393 4.320 0.000 0.000 0.217 18 A C 2.444 180.200 177.584 0.288 0.000 1.181 18 A CA 1.340 53.500 52.037 0.205 0.000 0.623 18 A CB -0.404 18.643 19.000 0.077 0.000 0.818 18 A HN 0.363 nan 8.150 nan 0.000 0.443 19 L N -0.719 120.609 121.223 0.176 0.000 2.093 19 L HA -0.145 4.195 4.340 0.000 0.000 0.208 19 L C 2.491 179.340 176.870 -0.035 0.000 1.085 19 L CA 0.920 55.831 54.840 0.119 0.000 0.755 19 L CB -0.465 41.631 42.059 0.061 0.000 0.904 19 L HN 0.248 nan 8.230 nan 0.000 0.435 20 V N -0.241 119.612 119.914 -0.102 0.000 2.379 20 V HA -0.260 3.860 4.120 0.000 0.000 0.245 20 V C 2.338 178.329 176.094 -0.171 0.000 1.044 20 V CA 1.485 63.609 62.300 -0.294 0.000 1.036 20 V CB -0.340 31.023 31.823 -0.767 0.000 0.664 20 V HN 0.317 nan 8.190 nan 0.000 0.453 21 L N 1.535 122.744 121.223 -0.024 0.000 1.989 21 L HA -0.063 4.277 4.340 0.000 0.000 0.211 21 L C 2.342 179.137 176.870 -0.126 0.000 1.071 21 L CA 2.629 57.467 54.840 -0.003 0.000 0.749 21 L CB -1.395 40.724 42.059 0.100 0.000 0.890 21 L HN 0.265 nan 8.230 nan 0.000 0.431 22 G N -1.609 107.083 108.800 -0.179 0.000 2.418 22 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 22 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 22 G C 1.553 176.222 174.900 -0.386 0.000 1.158 22 G CA 0.919 45.713 45.100 -0.510 0.000 0.771 22 G HN 0.506 nan 8.290 nan 0.000 0.545 23 S N 1.024 116.557 115.700 -0.277 0.000 2.368 23 S HA -0.158 4.312 4.470 0.000 0.000 0.225 23 S C 2.775 177.244 174.600 -0.218 0.000 1.030 23 S CA 1.677 59.737 58.200 -0.235 0.000 0.999 23 S CB -0.337 62.739 63.200 -0.207 0.000 0.844 23 S HN 0.673 nan 8.310 nan 0.000 0.459 24 S N 1.994 117.582 115.700 -0.187 0.000 2.382 24 S HA 0.014 4.484 4.470 0.000 0.000 0.228 24 S C 1.808 176.342 174.600 -0.109 0.000 1.027 24 S CA 0.784 58.908 58.200 -0.126 0.000 0.991 24 S CB -0.667 62.511 63.200 -0.037 0.000 0.823 24 S HN 0.403 nan 8.310 nan 0.000 0.469 25 L N 0.860 121.963 121.223 -0.200 0.000 2.093 25 L HA -0.005 4.336 4.340 0.000 0.000 0.208 25 L C 2.807 179.553 176.870 -0.207 0.000 1.085 25 L CA 1.335 56.015 54.840 -0.267 0.000 0.755 25 L CB -0.338 41.438 42.059 -0.472 0.000 0.904 25 L HN 0.299 nan 8.230 nan 0.000 0.435 26 K N -0.457 119.812 120.400 -0.220 0.000 2.057 26 K HA -0.228 4.093 4.320 0.000 0.000 0.206 26 K C 2.097 178.591 176.600 -0.176 0.000 1.050 26 K CA 1.172 57.351 56.287 -0.180 0.000 0.935 26 K CB -0.127 32.261 32.500 -0.186 0.000 0.715 26 K HN 0.283 nan 8.250 nan 0.000 0.439 27 Q N 0.461 120.118 119.800 -0.238 0.000 2.135 27 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 27 Q C 0.816 176.572 176.000 -0.406 0.000 0.981 27 Q CA 1.372 56.972 55.803 -0.339 0.000 0.856 27 Q CB 0.138 28.602 28.738 -0.455 0.000 0.902 27 Q HN 0.444 nan 8.270 nan 0.000 0.425 28 H N 0.474 119.489 119.070 -0.092 0.000 2.568 28 H HA 0.221 4.777 4.556 0.000 0.000 0.302 28 H C -0.272 175.022 175.328 -0.057 0.000 1.065 28 H CA 0.016 56.022 56.048 -0.069 0.000 1.140 28 H CB 0.015 29.731 29.762 -0.076 0.000 1.474 28 H HN 0.249 nan 8.280 nan 0.000 0.545 29 R N 0.784 121.275 120.500 -0.015 0.000 3.092 29 R HA -0.149 4.191 4.340 0.000 0.000 0.245 29 R C 0.208 176.517 176.300 0.014 0.000 0.881 29 R CA 0.662 56.755 56.100 -0.013 0.000 0.614 29 R CB -1.917 28.380 30.300 -0.004 0.000 1.128 29 R HN 0.216 nan 8.270 nan 0.000 0.483 30 T N -0.670 113.886 114.554 0.003 0.000 2.918 30 T HA 0.199 4.549 4.350 0.000 0.000 0.302 30 T C 1.435 176.159 174.700 0.041 0.000 1.045 30 T CA 0.142 62.281 62.100 0.065 0.000 1.114 30 T CB 0.958 69.877 68.868 0.084 0.000 0.965 30 T HN 0.453 nan 8.240 nan 0.000 0.540 31 S N 3.142 118.867 115.700 0.043 0.000 2.556 31 S HA 0.315 4.786 4.470 0.000 0.000 0.216 31 S C 0.675 175.241 174.600 -0.056 0.000 0.970 31 S CA -0.577 57.614 58.200 -0.014 0.000 0.912 31 S CB 0.176 63.359 63.200 -0.028 0.000 0.790 31 S HN 0.554 nan 8.310 nan 0.000 0.504 32 R N 1.648 122.126 120.500 -0.037 0.000 2.607 32 R HA 0.562 4.902 4.340 0.000 0.000 0.261 32 R C 0.191 176.476 176.300 -0.025 0.000 1.051 32 R CA -0.735 55.288 56.100 -0.128 0.000 1.110 32 R CB 0.359 30.469 30.300 -0.317 0.000 1.158 32 R HN 0.144 nan 8.270 nan 0.000 0.543 33 R N 0.746 121.203 120.500 -0.072 0.000 2.560 33 R HA 0.360 4.700 4.340 0.000 0.000 0.270 33 R C -0.346 175.960 176.300 0.010 0.000 1.074 33 R CA -0.342 55.747 56.100 -0.018 0.000 1.140 33 R CB 0.163 30.472 30.300 0.015 0.000 1.073 33 R HN 0.436 nan 8.270 nan 0.000 0.527 34 L N 1.174 122.428 121.223 0.052 0.000 2.333 34 L HA 0.619 4.959 4.340 0.000 0.000 0.280 34 L C -0.186 176.863 176.870 0.299 0.000 1.004 34 L CA -0.834 54.077 54.840 0.118 0.000 0.820 34 L CB 1.914 43.910 42.059 -0.104 0.000 1.247 34 L HN 0.614 nan 8.230 nan 0.000 0.416 35 A N 3.171 126.185 122.820 0.323 0.000 2.401 35 A HA 0.849 5.170 4.320 0.000 0.000 0.310 35 A C -1.401 176.245 177.584 0.104 0.000 1.075 35 A CA -0.633 51.560 52.037 0.261 0.000 0.746 35 A CB 2.398 21.515 19.000 0.195 0.000 1.277 35 A HN 0.436 nan 8.150 nan 0.000 0.425 36 V N 3.288 123.104 119.914 -0.164 0.000 2.686 36 V HA 0.546 4.666 4.120 0.000 0.000 0.306 36 V C -1.188 174.783 176.094 -0.204 0.000 1.065 36 V CA -0.627 61.421 62.300 -0.420 0.000 0.894 36 V CB 1.545 32.644 31.823 -1.206 0.000 1.004 36 V HN 0.829 nan 8.190 nan 0.000 0.424 37 L N 6.462 127.625 121.223 -0.100 0.000 2.305 37 L HA 0.678 5.018 4.340 0.000 0.000 0.281 37 L C 0.462 177.285 176.870 -0.078 0.000 1.085 37 L CA 0.077 54.898 54.840 -0.033 0.000 0.813 37 L CB 1.645 43.741 42.059 0.063 0.000 1.157 37 L HN 0.883 nan 8.230 nan 0.000 0.436 38 T N -1.257 113.250 114.554 -0.079 0.000 2.906 38 T HA 0.691 5.041 4.350 0.000 0.000 0.295 38 T C -0.233 174.425 174.700 -0.070 0.000 1.075 38 T CA -0.722 61.328 62.100 -0.083 0.000 1.005 38 T CB 2.075 70.885 68.868 -0.096 0.000 1.136 38 T HN 0.601 nan 8.240 nan 0.000 0.498 39 T N -1.334 113.182 114.554 -0.063 0.000 2.949 39 T HA 0.601 4.951 4.350 0.000 0.000 0.287 39 T C -2.204 172.468 174.700 -0.047 0.000 1.034 39 T CA -2.142 59.923 62.100 -0.057 0.000 1.018 39 T CB 1.231 70.068 68.868 -0.051 0.000 1.135 39 T HN 0.308 nan 8.240 nan 0.000 0.532 40 P HA -0.055 nan 4.420 nan 0.000 0.225 40 P C 1.381 178.664 177.300 -0.029 0.000 1.148 40 P CA 0.658 63.739 63.100 -0.032 0.000 0.779 40 P CB 0.035 31.720 31.700 -0.026 0.000 0.780 41 Q N -1.017 118.766 119.800 -0.027 0.000 2.436 41 Q HA 0.024 4.365 4.340 0.000 0.000 0.209 41 Q C 0.568 176.551 176.000 -0.027 0.000 0.965 41 Q CA 0.524 56.314 55.803 -0.021 0.000 0.910 41 Q CB -0.847 27.882 28.738 -0.015 0.000 0.980 41 Q HN 0.171 nan 8.270 nan 0.000 0.491 42 V N 3.292 123.183 119.914 -0.038 0.000 2.488 42 V HA 0.086 4.206 4.120 0.000 0.000 0.277 42 V C 0.734 176.797 176.094 -0.052 0.000 1.046 42 V CA -0.403 61.868 62.300 -0.048 0.000 0.986 42 V CB 1.031 32.818 31.823 -0.061 0.000 0.989 42 V HN 0.327 nan 8.190 nan 0.000 0.475 43 S N 3.370 119.037 115.700 -0.055 0.000 2.566 43 S HA 0.016 4.486 4.470 0.000 0.000 0.280 43 S C 0.903 175.455 174.600 -0.080 0.000 1.343 43 S CA -0.306 57.859 58.200 -0.059 0.000 1.036 43 S CB 0.557 63.722 63.200 -0.058 0.000 0.866 43 S HN 0.729 nan 8.310 nan 0.000 0.526 44 D N 1.817 122.173 120.400 -0.073 0.000 2.149 44 D HA -0.125 4.515 4.640 0.000 0.000 0.198 44 D C 2.163 178.371 176.300 -0.152 0.000 0.990 44 D CA 2.122 56.072 54.000 -0.083 0.000 0.839 44 D CB -0.747 40.023 40.800 -0.051 0.000 0.948 44 D HN 0.906 nan 8.370 nan 0.000 0.460 45 T N -0.828 113.613 114.554 -0.188 0.000 2.821 45 T HA -0.117 4.233 4.350 0.000 0.000 0.267 45 T C 2.004 176.448 174.700 -0.427 0.000 1.046 45 T CA 0.710 62.592 62.100 -0.362 0.000 1.139 45 T CB -0.081 68.628 68.868 -0.265 0.000 0.871 45 T HN -0.024 nan 8.240 nan 0.000 0.454 46 M N 0.957 120.412 119.600 -0.242 0.000 2.200 46 M HA 0.159 4.640 4.480 0.000 0.000 0.265 46 M C 2.511 178.711 176.300 -0.167 0.000 1.066 46 M CA 1.162 56.348 55.300 -0.190 0.000 1.127 46 M CB -0.972 31.556 32.600 -0.120 0.000 1.379 46 M HN 0.292 nan 8.290 nan 0.000 0.420 47 R N 0.542 120.955 120.500 -0.145 0.000 2.092 47 R HA -0.137 4.203 4.340 0.000 0.000 0.231 47 R C 2.025 178.271 176.300 -0.089 0.000 1.119 47 R CA 1.386 57.425 56.100 -0.102 0.000 0.970 47 R CB 0.098 30.352 30.300 -0.077 0.000 0.864 47 R HN 0.291 nan 8.270 nan 0.000 0.440 48 K N -0.373 119.932 120.400 -0.158 0.000 2.148 48 K HA -0.044 4.276 4.320 0.000 0.000 0.204 48 K C 1.985 178.572 176.600 -0.022 0.000 1.050 48 K CA 1.221 57.454 56.287 -0.091 0.000 0.942 48 K CB -0.021 32.377 32.500 -0.170 0.000 0.724 48 K HN 0.184 nan 8.250 nan 0.000 0.446 49 A N 1.213 123.904 122.820 -0.215 0.000 1.930 49 A HA -0.080 4.241 4.320 0.000 0.000 0.217 49 A C 2.059 179.697 177.584 0.090 0.000 1.175 49 A CA 1.057 53.088 52.037 -0.011 0.000 0.627 49 A CB -0.524 18.410 19.000 -0.110 0.000 0.815 49 A HN 0.141 nan 8.150 nan 0.000 0.443 50 L N -0.719 120.537 121.223 0.055 0.000 2.131 50 L HA -0.179 4.161 4.340 0.000 0.000 0.210 50 L C 2.403 179.393 176.870 0.200 0.000 1.092 50 L CA 1.401 56.329 54.840 0.146 0.000 0.759 50 L CB -0.508 41.536 42.059 -0.026 0.000 0.903 50 L HN 0.450 nan 8.230 nan 0.000 0.435 51 E N -0.114 120.158 120.200 0.121 0.000 2.268 51 E HA -0.185 4.165 4.350 0.000 0.000 0.195 51 E C 1.988 178.668 176.600 0.134 0.000 0.995 51 E CA 0.809 57.282 56.400 0.122 0.000 0.836 51 E CB 0.129 29.884 29.700 0.092 0.000 0.763 51 E HN 0.394 nan 8.360 nan 0.000 0.491 52 I N -0.615 120.042 120.570 0.144 0.000 2.494 52 I HA -0.162 4.008 4.170 0.000 0.000 0.250 52 I C 2.025 178.179 176.117 0.061 0.000 1.112 52 I CA 0.633 61.994 61.300 0.101 0.000 1.438 52 I CB -0.071 37.998 38.000 0.114 0.000 1.111 52 I HN -0.063 nan 8.210 nan 0.000 0.431 53 V N -0.147 119.815 119.914 0.080 0.000 2.323 53 V HA -0.113 4.007 4.120 0.000 0.000 0.244 53 V C 0.728 176.720 176.094 -0.171 0.000 1.041 53 V CA 1.108 63.373 62.300 -0.059 0.000 1.025 53 V CB -0.511 31.269 31.823 -0.072 0.000 0.656 53 V HN 0.039 nan 8.190 nan 0.000 0.451 54 F N 0.449 120.395 119.950 -0.007 0.000 2.379 54 F HA 0.326 4.853 4.527 0.000 0.000 0.332 54 F C 1.383 177.194 175.800 0.017 0.000 1.096 54 F CA -0.756 57.245 58.000 0.002 0.000 1.105 54 F CB 0.434 39.437 39.000 0.004 0.000 1.189 54 F HN -0.041 nan 8.300 nan 0.000 0.515 55 D N 0.370 120.883 120.400 0.188 0.000 2.224 55 D HA -0.091 4.549 4.640 0.000 0.000 0.205 55 D C 0.266 176.662 176.300 0.159 0.000 0.965 55 D CA 1.234 55.316 54.000 0.136 0.000 0.852 55 D CB 0.304 41.172 40.800 0.113 0.000 0.947 55 D HN 0.593 nan 8.370 nan 0.000 0.494 56 E N 0.113 120.439 120.200 0.210 0.000 2.290 56 E HA 0.356 4.706 4.350 0.000 0.000 0.274 56 E C -1.753 174.919 176.600 0.119 0.000 0.889 56 E CA -0.479 56.018 56.400 0.162 0.000 0.760 56 E CB 2.354 32.172 29.700 0.197 0.000 1.206 56 E HN -0.319 nan 8.360 nan 0.000 0.419 57 V N 5.543 125.492 119.914 0.059 0.000 2.378 57 V HA 0.429 4.549 4.120 0.000 0.000 0.288 57 V C -0.560 175.532 176.094 -0.003 0.000 1.016 57 V CA -0.634 61.659 62.300 -0.012 0.000 0.840 57 V CB 1.092 32.902 31.823 -0.022 0.000 0.994 57 V HN 0.568 nan 8.190 nan 0.000 0.431 58 I N 3.705 124.267 120.570 -0.012 0.000 2.378 58 I HA 0.404 4.574 4.170 0.000 0.000 0.291 58 I C 0.583 176.686 176.117 -0.024 0.000 0.992 58 I CA 0.166 61.467 61.300 0.002 0.000 1.154 58 I CB 1.972 39.993 38.000 0.035 0.000 1.315 58 I HN 0.489 nan 8.210 nan 0.000 0.448 59 T N 5.736 120.275 114.554 -0.025 0.000 2.780 59 T HA 0.526 4.877 4.350 0.000 0.000 0.294 59 T C -0.168 174.499 174.700 -0.055 0.000 0.949 59 T CA -0.384 61.691 62.100 -0.041 0.000 1.074 59 T CB 0.801 69.649 68.868 -0.033 0.000 0.910 59 T HN 0.229 nan 8.240 nan 0.000 0.501 60 V N 3.451 123.309 119.914 -0.093 0.000 2.487 60 V HA 0.461 4.581 4.120 0.000 0.000 0.298 60 V C -0.535 175.476 176.094 -0.140 0.000 1.028 60 V CA -0.802 61.393 62.300 -0.174 0.000 0.860 60 V CB 1.926 33.551 31.823 -0.330 0.000 0.991 60 V HN 0.841 nan 8.190 nan 0.000 0.427 61 D N 3.700 124.035 120.400 -0.108 0.000 2.400 61 D HA 0.303 4.943 4.640 0.000 0.000 0.272 61 D C 0.991 177.280 176.300 -0.019 0.000 1.220 61 D CA -0.461 53.505 54.000 -0.057 0.000 0.897 61 D CB 0.894 41.671 40.800 -0.038 0.000 1.134 61 D HN 0.532 nan 8.370 nan 0.000 0.507 62 I N -0.554 120.013 120.570 -0.005 0.000 2.916 62 I HA -0.062 4.108 4.170 0.000 0.000 0.267 62 I C 1.115 177.355 176.117 0.205 0.000 1.263 62 I CA 0.578 61.940 61.300 0.104 0.000 1.471 62 I CB -0.098 37.962 38.000 0.100 0.000 1.089 62 I HN 0.217 nan 8.210 nan 0.000 0.468 63 L N 0.762 122.055 121.223 0.118 0.000 2.478 63 L HA 0.079 4.419 4.340 0.000 0.000 0.223 63 L C 0.950 177.825 176.870 0.009 0.000 1.140 63 L CA 0.458 55.384 54.840 0.144 0.000 0.842 63 L CB -0.579 41.518 42.059 0.063 0.000 0.953 63 L HN 0.357 nan 8.230 nan 0.000 0.452 64 D N -0.551 119.797 120.400 -0.087 0.000 2.210 64 D HA 0.062 4.702 4.640 0.000 0.000 0.249 64 D C 0.788 176.789 176.300 -0.498 0.000 1.078 64 D CA -0.023 53.839 54.000 -0.229 0.000 0.875 64 D CB 1.996 42.733 40.800 -0.104 0.000 1.175 64 D HN -0.146 nan 8.370 nan 0.000 0.440 65 S N 2.042 117.386 115.700 -0.593 0.000 2.440 65 S HA -0.094 4.376 4.470 0.000 0.000 0.238 65 S C 1.763 176.266 174.600 -0.163 0.000 1.010 65 S CA 1.033 58.922 58.200 -0.519 0.000 0.972 65 S CB 0.021 63.077 63.200 -0.240 0.000 0.774 65 S HN 0.722 nan 8.310 nan 0.000 0.501 66 G N 0.785 109.520 108.800 -0.107 0.000 2.650 66 G HA2 -0.071 3.889 3.960 0.000 0.000 0.214 66 G HA3 -0.071 3.889 3.960 0.000 0.000 0.214 66 G C 0.276 175.197 174.900 0.035 0.000 1.136 66 G CA -0.102 44.986 45.100 -0.020 0.000 0.789 66 G HN 0.408 nan 8.290 nan 0.000 0.536 67 D N 0.680 121.113 120.400 0.055 0.000 2.350 67 D HA 0.094 4.734 4.640 0.000 0.000 0.249 67 D C 1.863 178.284 176.300 0.202 0.000 1.119 67 D CA 0.320 54.413 54.000 0.154 0.000 0.886 67 D CB 1.442 42.349 40.800 0.179 0.000 1.195 67 D HN 0.150 nan 8.370 nan 0.000 0.437 68 S N 2.815 118.648 115.700 0.222 0.000 2.419 68 S HA -0.169 4.301 4.470 0.000 0.000 0.235 68 S C 1.673 176.387 174.600 0.189 0.000 1.019 68 S CA 0.940 59.262 58.200 0.202 0.000 0.982 68 S CB -0.041 63.311 63.200 0.253 0.000 0.789 68 S HN 0.512 nan 8.310 nan 0.000 0.490 69 A N 0.551 123.528 122.820 0.261 0.000 2.195 69 A HA 0.223 4.543 4.320 0.000 0.000 0.210 69 A C 1.730 179.402 177.584 0.148 0.000 1.165 69 A CA 0.694 52.844 52.037 0.189 0.000 0.806 69 A CB -0.845 18.343 19.000 0.313 0.000 0.847 69 A HN 0.626 nan 8.150 nan 0.000 0.482 70 H N 0.037 119.162 119.070 0.093 0.000 2.289 70 H HA -0.187 4.369 4.556 0.000 0.000 0.294 70 H C 1.728 177.073 175.328 0.027 0.000 1.095 70 H CA 2.274 58.355 56.048 0.054 0.000 1.256 70 H CB -0.220 29.571 29.762 0.048 0.000 1.359 70 H HN 0.311 nan 8.280 nan 0.000 0.487 71 L N -0.095 121.125 121.223 -0.006 0.000 2.042 71 L HA -0.177 4.163 4.340 0.000 0.000 0.210 71 L C 2.359 179.163 176.870 -0.110 0.000 1.076 71 L CA 2.348 57.145 54.840 -0.071 0.000 0.749 71 L CB -0.856 41.208 42.059 0.008 0.000 0.893 71 L HN 0.398 nan 8.230 nan 0.000 0.432 72 T N -0.592 113.914 114.554 -0.079 0.000 2.821 72 T HA -0.149 4.201 4.350 0.000 0.000 0.267 72 T C 1.933 176.572 174.700 -0.103 0.000 1.046 72 T CA 1.139 63.185 62.100 -0.089 0.000 1.139 72 T CB -0.255 68.562 68.868 -0.085 0.000 0.871 72 T HN 0.268 nan 8.240 nan 0.000 0.454 73 L N 0.641 121.795 121.223 -0.115 0.000 2.046 73 L HA -0.105 4.235 4.340 0.000 0.000 0.208 73 L C 2.350 179.129 176.870 -0.152 0.000 1.077 73 L CA 1.531 56.300 54.840 -0.118 0.000 0.747 73 L CB -0.382 41.610 42.059 -0.111 0.000 0.896 73 L HN 0.267 nan 8.230 nan 0.000 0.432 74 M N -0.348 119.113 119.600 -0.233 0.000 2.159 74 M HA -0.263 4.217 4.480 0.000 0.000 0.263 74 M C 2.129 178.363 176.300 -0.111 0.000 1.063 74 M CA 1.586 56.776 55.300 -0.184 0.000 1.110 74 M CB -1.129 31.343 32.600 -0.212 0.000 1.374 74 M HN 0.236 nan 8.290 nan 0.000 0.411 75 K N 0.538 120.875 120.400 -0.105 0.000 2.025 75 K HA -0.082 4.238 4.320 0.000 0.000 0.207 75 K C 0.366 176.922 176.600 -0.073 0.000 1.049 75 K CA 1.105 57.344 56.287 -0.081 0.000 0.933 75 K CB 0.284 32.734 32.500 -0.082 0.000 0.714 75 K HN 0.218 nan 8.250 nan 0.000 0.438 76 R N 0.648 121.102 120.500 -0.078 0.000 2.564 76 R HA 0.178 4.518 4.340 0.000 0.000 0.282 76 R C -2.205 174.058 176.300 -0.062 0.000 1.573 76 R CA -1.378 54.681 56.100 -0.067 0.000 1.588 76 R CB 1.434 31.690 30.300 -0.073 0.000 1.154 76 R HN 0.208 nan 8.270 nan 0.000 0.606 77 P HA -0.239 nan 4.420 nan 0.000 0.221 77 P C 0.846 178.124 177.300 -0.037 0.000 1.145 77 P CA 1.296 64.368 63.100 -0.047 0.000 0.795 77 P CB 0.400 32.076 31.700 -0.041 0.000 0.775 78 E N 0.661 120.838 120.200 -0.038 0.000 2.418 78 E HA -0.092 4.258 4.350 0.000 0.000 0.197 78 E C 1.490 178.066 176.600 -0.040 0.000 1.026 78 E CA 0.528 56.907 56.400 -0.035 0.000 0.862 78 E CB -0.923 28.756 29.700 -0.035 0.000 0.799 78 E HN 0.351 nan 8.360 nan 0.000 0.518 79 L N 0.902 122.098 121.223 -0.046 0.000 2.685 79 L HA 0.267 4.607 4.340 0.000 0.000 0.233 79 L C 2.013 178.865 176.870 -0.030 0.000 1.173 79 L CA 0.101 54.913 54.840 -0.048 0.000 0.961 79 L CB 0.014 42.036 42.059 -0.062 0.000 1.217 79 L HN 0.158 nan 8.230 nan 0.000 0.478 80 G N 0.524 109.310 108.800 -0.023 0.000 2.491 80 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 80 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 80 G C 1.479 176.377 174.900 -0.004 0.000 1.180 80 G CA 1.112 46.207 45.100 -0.009 0.000 0.774 80 G HN 0.192 nan 8.290 nan 0.000 0.562 81 V N 0.786 120.689 119.914 -0.018 0.000 2.343 81 V HA -0.190 3.931 4.120 0.000 0.000 0.247 81 V C 3.158 179.251 176.094 -0.001 0.000 1.051 81 V CA 2.374 64.661 62.300 -0.021 0.000 1.036 81 V CB -0.971 30.827 31.823 -0.042 0.000 0.654 81 V HN 0.412 nan 8.190 nan 0.000 0.451 82 T N 0.633 115.180 114.554 -0.011 0.000 2.652 82 T HA -0.158 4.192 4.350 0.000 0.000 0.267 82 T C 1.873 176.591 174.700 0.029 0.000 1.039 82 T CA 1.711 63.804 62.100 -0.012 0.000 1.153 82 T CB -0.345 68.494 68.868 -0.049 0.000 0.863 82 T HN 0.322 nan 8.240 nan 0.000 0.428 83 L N 0.677 121.926 121.223 0.043 0.000 2.131 83 L HA -0.108 4.232 4.340 0.000 0.000 0.210 83 L C 2.873 179.904 176.870 0.267 0.000 1.092 83 L CA 1.115 56.026 54.840 0.119 0.000 0.759 83 L CB -1.073 41.041 42.059 0.092 0.000 0.903 83 L HN 0.295 nan 8.230 nan 0.000 0.435 84 T N -0.603 114.041 114.554 0.150 0.000 2.777 84 T HA -0.215 4.136 4.350 0.000 0.000 0.266 84 T C 1.928 176.731 174.700 0.172 0.000 1.040 84 T CA 1.400 63.556 62.100 0.093 0.000 1.141 84 T CB -0.075 68.788 68.868 -0.007 0.000 0.868 84 T HN 0.252 nan 8.240 nan 0.000 0.444 85 K N 0.975 121.446 120.400 0.118 0.000 2.097 85 K HA 0.004 4.324 4.320 0.000 0.000 0.206 85 K C 2.151 178.813 176.600 0.104 0.000 1.049 85 K CA 0.995 57.314 56.287 0.054 0.000 0.933 85 K CB -0.351 32.110 32.500 -0.065 0.000 0.717 85 K HN 0.280 nan 8.250 nan 0.000 0.442 86 L N 0.380 121.735 121.223 0.219 0.000 2.261 86 L HA -0.192 4.148 4.340 0.000 0.000 0.216 86 L C 1.764 178.917 176.870 0.472 0.000 1.114 86 L CA 1.097 56.154 54.840 0.362 0.000 0.777 86 L CB -0.604 41.602 42.059 0.244 0.000 0.910 86 L HN 0.325 nan 8.230 nan 0.000 0.440 87 H N -0.786 118.431 119.070 0.245 0.000 2.560 87 H HA -0.140 4.416 4.556 0.000 0.000 0.283 87 H C 2.317 177.686 175.328 0.068 0.000 1.028 87 H CA 1.228 57.306 56.048 0.049 0.000 1.221 87 H CB -0.370 29.406 29.762 0.023 0.000 1.363 87 H HN 0.606 nan 8.280 nan 0.000 0.594 88 C N -1.562 117.863 119.300 0.209 0.000 2.419 88 C HA -0.110 4.350 4.460 0.000 0.000 0.281 88 C C 2.324 177.390 174.990 0.128 0.000 1.336 88 C CA -0.234 58.862 59.018 0.129 0.000 1.770 88 C CB -1.100 26.589 27.740 -0.085 0.000 1.929 88 C HN 0.640 nan 8.230 nan 0.000 0.509 89 W N 1.724 123.083 121.300 0.098 0.000 2.937 89 W HA 0.107 4.767 4.660 0.000 0.000 0.245 89 W C 1.969 178.551 176.519 0.105 0.000 1.306 89 W CA 0.839 58.312 57.345 0.213 0.000 1.470 89 W CB -0.363 29.214 29.460 0.195 0.000 1.132 89 W HN 0.422 nan 8.180 nan 0.000 0.675 90 S N 0.342 116.094 115.700 0.087 0.000 2.558 90 S HA 0.091 4.562 4.470 0.000 0.000 0.217 90 S C 1.051 175.678 174.600 0.045 0.000 0.975 90 S CA 0.125 58.284 58.200 -0.069 0.000 0.912 90 S CB -0.150 62.858 63.200 -0.321 0.000 0.776 90 S HN 0.065 nan 8.310 nan 0.000 0.526 91 L N 3.254 124.561 121.223 0.140 0.000 2.672 91 L HA 0.093 4.433 4.340 0.000 0.000 0.238 91 L C 1.621 178.544 176.870 0.089 0.000 1.392 91 L CA -0.131 54.792 54.840 0.138 0.000 1.238 91 L CB -0.958 41.286 42.059 0.308 0.000 1.548 91 L HN 0.295 nan 8.230 nan 0.000 0.423 92 T N -3.620 110.959 114.554 0.042 0.000 3.139 92 T HA -0.170 4.181 4.350 0.000 0.000 0.267 92 T C 1.651 176.314 174.700 -0.061 0.000 1.164 92 T CA 0.535 62.653 62.100 0.029 0.000 1.075 92 T CB -0.109 68.782 68.868 0.039 0.000 0.904 92 T HN 0.609 nan 8.240 nan 0.000 0.540 93 Q N 0.063 119.738 119.800 -0.208 0.000 2.435 93 Q HA 0.007 4.347 4.340 0.000 0.000 0.207 93 Q C -0.258 175.497 176.000 -0.409 0.000 0.956 93 Q CA 0.498 56.090 55.803 -0.353 0.000 0.917 93 Q CB -0.490 27.930 28.738 -0.529 0.000 0.997 93 Q HN 0.715 nan 8.270 nan 0.000 0.497 94 Y N 0.895 121.190 120.300 -0.008 0.000 2.409 94 Y HA 0.199 4.749 4.550 0.000 0.000 0.339 94 Y C 1.474 177.347 175.900 -0.044 0.000 1.033 94 Y CA -0.389 57.687 58.100 -0.040 0.000 1.094 94 Y CB 1.960 40.382 38.460 -0.063 0.000 1.210 94 Y HN 0.063 nan 8.280 nan 0.000 0.456 95 S N 0.963 116.730 115.700 0.112 0.000 2.458 95 S HA 0.120 4.590 4.470 0.000 0.000 0.223 95 S C 0.250 174.856 174.600 0.009 0.000 1.019 95 S CA 0.198 58.428 58.200 0.051 0.000 0.937 95 S CB 0.304 63.524 63.200 0.033 0.000 0.788 95 S HN 0.647 nan 8.310 nan 0.000 0.511 96 K N -0.475 119.909 120.400 -0.028 0.000 2.543 96 K HA 0.586 4.906 4.320 0.000 0.000 0.255 96 K C -2.050 174.440 176.600 -0.184 0.000 0.934 96 K CA -0.714 55.504 56.287 -0.116 0.000 0.810 96 K CB 1.888 34.388 32.500 -0.001 0.000 1.315 96 K HN 0.304 nan 8.250 nan 0.000 0.433 97 C N 1.735 120.715 119.300 -0.533 0.000 3.080 97 C HA 0.626 5.087 4.460 0.000 0.000 0.307 97 C C -0.874 173.717 174.990 -0.666 0.000 1.311 97 C CA -0.837 57.835 59.018 -0.577 0.000 1.533 97 C CB 1.699 28.986 27.740 -0.756 0.000 1.970 97 C HN 0.527 nan 8.230 nan 0.000 0.467 98 V N 1.848 121.401 119.914 -0.602 0.000 2.350 98 V HA 0.353 4.473 4.120 0.000 0.000 0.285 98 V C -0.572 175.340 176.094 -0.304 0.000 1.014 98 V CA -0.165 61.802 62.300 -0.556 0.000 0.831 98 V CB 0.962 32.293 31.823 -0.821 0.000 1.000 98 V HN 0.723 nan 8.190 nan 0.000 0.433 99 F N 6.268 125.909 119.950 -0.515 0.000 2.384 99 F HA 0.712 5.239 4.527 0.000 0.000 0.338 99 F C 0.089 175.630 175.800 -0.431 0.000 1.103 99 F CA -0.220 57.441 58.000 -0.565 0.000 1.157 99 F CB 1.028 39.284 39.000 -1.240 0.000 1.167 99 F HN 0.350 nan 8.300 nan 0.000 0.529 100 M N 5.162 124.306 119.600 -0.759 0.000 2.271 100 M HA 0.218 4.699 4.480 0.000 0.000 0.285 100 M C -1.262 174.839 176.300 -0.331 0.000 1.059 100 M CA -0.946 54.166 55.300 -0.314 0.000 0.940 100 M CB 1.835 34.344 32.600 -0.153 0.000 1.636 100 M HN 0.433 nan 8.290 nan 0.000 0.460 101 D N 1.590 122.007 120.400 0.029 0.000 2.400 101 D HA 0.154 4.794 4.640 0.000 0.000 0.238 101 D C 0.915 177.320 176.300 0.175 0.000 1.157 101 D CA 0.221 54.342 54.000 0.202 0.000 0.889 101 D CB 1.193 42.165 40.800 0.287 0.000 1.199 101 D HN 0.776 nan 8.370 nan 0.000 0.436 102 A N 1.620 124.608 122.820 0.280 0.000 2.178 102 A HA -0.153 4.167 4.320 0.000 0.000 0.218 102 A C 0.837 178.711 177.584 0.484 0.000 1.157 102 A CA 1.018 53.258 52.037 0.338 0.000 0.689 102 A CB -0.250 18.971 19.000 0.368 0.000 0.787 102 A HN 0.529 nan 8.150 nan 0.000 0.465 103 D N -0.395 120.322 120.400 0.528 0.000 2.491 103 D HA 0.110 4.750 4.640 0.000 0.000 0.228 103 D C 0.489 177.117 176.300 0.545 0.000 1.183 103 D CA 0.444 54.779 54.000 0.558 0.000 0.827 103 D CB -0.803 40.298 40.800 0.501 0.000 0.989 103 D HN 0.308 nan 8.370 nan 0.000 0.494 104 T N -2.182 112.605 114.554 0.389 0.000 2.949 104 T HA 0.663 5.013 4.350 0.000 0.000 0.287 104 T C -0.565 174.314 174.700 0.298 0.000 1.034 104 T CA -1.100 61.149 62.100 0.249 0.000 1.018 104 T CB 2.062 70.946 68.868 0.027 0.000 1.135 104 T HN 0.068 nan 8.240 nan 0.000 0.532 105 L N 1.329 122.660 121.223 0.181 0.000 2.476 105 L HA 0.638 4.979 4.340 0.000 0.000 0.269 105 L C -1.188 175.692 176.870 0.017 0.000 0.965 105 L CA -0.750 54.202 54.840 0.187 0.000 0.845 105 L CB 2.022 44.329 42.059 0.413 0.000 1.259 105 L HN 0.669 nan 8.230 nan 0.000 0.403 106 V N 6.471 126.384 119.914 -0.003 0.000 2.488 106 V HA 0.185 4.305 4.120 0.000 0.000 0.277 106 V C 0.646 176.714 176.094 -0.043 0.000 1.046 106 V CA -0.212 62.050 62.300 -0.064 0.000 0.986 106 V CB 1.282 33.053 31.823 -0.087 0.000 0.989 106 V HN 0.724 nan 8.190 nan 0.000 0.475 107 L N 4.413 125.510 121.223 -0.210 0.000 2.664 107 L HA 0.608 4.948 4.340 0.000 0.000 0.233 107 L C 0.700 177.123 176.870 -0.745 0.000 1.113 107 L CA 0.637 55.328 54.840 -0.248 0.000 0.896 107 L CB -0.196 41.772 42.059 -0.152 0.000 1.163 107 L HN 0.818 nan 8.230 nan 0.000 0.497 108 A N -1.031 121.250 122.820 -0.899 0.000 2.601 108 A HA 0.448 4.769 4.320 0.000 0.000 0.291 108 A C -0.811 176.516 177.584 -0.428 0.000 1.075 108 A CA -0.716 50.842 52.037 -0.799 0.000 0.671 108 A CB 0.433 19.222 19.000 -0.352 0.000 1.277 108 A HN 0.038 nan 8.150 nan 0.000 0.417 109 N N -0.015 118.586 118.700 -0.166 0.000 2.454 109 N HA 0.320 5.060 4.740 0.000 0.000 0.260 109 N C 0.409 175.951 175.510 0.052 0.000 1.218 109 N CA 0.661 53.716 53.050 0.008 0.000 0.904 109 N CB 0.090 38.618 38.487 0.068 0.000 1.065 109 N HN 0.637 nan 8.380 nan 0.000 0.462 110 I N -1.011 119.651 120.570 0.154 0.000 3.491 110 I HA 0.367 4.538 4.170 0.000 0.000 0.332 110 I C -0.209 176.133 176.117 0.375 0.000 1.565 110 I CA -0.466 61.007 61.300 0.289 0.000 1.050 110 I CB 0.619 38.812 38.000 0.321 0.000 1.348 110 I HN 0.301 nan 8.210 nan 0.000 0.506 111 D N 2.765 123.390 120.400 0.374 0.000 2.309 111 D HA -0.171 4.469 4.640 0.000 0.000 0.212 111 D C 1.615 178.122 176.300 0.345 0.000 0.968 111 D CA 1.471 55.749 54.000 0.464 0.000 0.882 111 D CB 0.048 41.038 40.800 0.316 0.000 0.918 111 D HN 0.653 nan 8.370 nan 0.000 0.503 112 D N 0.167 120.695 120.400 0.214 0.000 2.378 112 D HA -0.132 4.508 4.640 0.000 0.000 0.222 112 D C 1.977 178.287 176.300 0.017 0.000 0.980 112 D CA 0.114 54.191 54.000 0.129 0.000 0.907 112 D CB -0.612 40.265 40.800 0.128 0.000 0.899 112 D HN 0.272 nan 8.370 nan 0.000 0.527 113 L N -0.889 120.289 121.223 -0.075 0.000 2.291 113 L HA -0.013 4.327 4.340 0.000 0.000 0.214 113 L C 1.652 178.292 176.870 -0.384 0.000 1.120 113 L CA 0.547 55.191 54.840 -0.327 0.000 0.799 113 L CB -0.401 41.389 42.059 -0.448 0.000 0.925 113 L HN -0.083 nan 8.230 nan 0.000 0.446 114 F N 0.216 120.078 119.950 -0.147 0.000 2.771 114 F HA -0.097 4.430 4.527 0.000 0.000 0.299 114 F C 2.039 177.777 175.800 -0.103 0.000 1.177 114 F CA 0.615 58.520 58.000 -0.160 0.000 1.450 114 F CB -0.291 38.605 39.000 -0.173 0.000 1.114 114 F HN 0.143 nan 8.300 nan 0.000 0.587 115 E N -0.307 119.914 120.200 0.035 0.000 2.478 115 E HA 0.016 4.367 4.350 0.000 0.000 0.194 115 E C 0.829 177.420 176.600 -0.015 0.000 1.045 115 E CA 0.033 56.446 56.400 0.021 0.000 0.868 115 E CB 0.231 29.942 29.700 0.019 0.000 0.885 115 E HN 0.206 nan 8.360 nan 0.000 0.505 116 R N 1.354 121.816 120.500 -0.063 0.000 2.543 116 R HA 0.323 4.663 4.340 0.000 0.000 0.268 116 R C 0.224 176.498 176.300 -0.044 0.000 1.067 116 R CA -0.019 56.041 56.100 -0.066 0.000 1.142 116 R CB 0.678 30.906 30.300 -0.119 0.000 1.110 116 R HN 0.095 nan 8.270 nan 0.000 0.549 117 E N 0.661 120.852 120.200 -0.015 0.000 2.249 117 E HA 0.163 4.513 4.350 0.000 0.000 0.263 117 E C -0.677 175.935 176.600 0.019 0.000 0.950 117 E CA -0.767 55.642 56.400 0.014 0.000 0.827 117 E CB 1.693 31.417 29.700 0.041 0.000 1.220 117 E HN 0.415 nan 8.360 nan 0.000 0.411 118 E N 1.942 122.176 120.200 0.057 0.000 2.360 118 E HA 0.075 4.425 4.350 0.000 0.000 0.269 118 E C -1.040 175.595 176.600 0.058 0.000 1.022 118 E CA -0.406 56.034 56.400 0.065 0.000 0.887 118 E CB 0.615 30.437 29.700 0.203 0.000 0.990 118 E HN 0.182 nan 8.360 nan 0.000 0.426 119 L N 4.229 125.420 121.223 -0.054 0.000 2.298 119 L HA 0.378 4.718 4.340 0.000 0.000 0.284 119 L C -1.220 175.552 176.870 -0.164 0.000 1.013 119 L CA -0.240 54.419 54.840 -0.301 0.000 0.824 119 L CB 1.215 42.691 42.059 -0.971 0.000 1.221 119 L HN 0.471 nan 8.230 nan 0.000 0.418 120 S N 4.195 119.827 115.700 -0.113 0.000 2.449 120 S HA 0.933 5.403 4.470 0.000 0.000 0.310 120 S C -0.260 174.284 174.600 -0.093 0.000 1.096 120 S CA -0.464 57.720 58.200 -0.027 0.000 1.095 120 S CB 1.682 64.869 63.200 -0.022 0.000 1.007 120 S HN 0.884 nan 8.310 nan 0.000 0.474 121 A N 1.916 124.704 122.820 -0.053 0.000 2.612 121 A HA 0.877 5.197 4.320 0.000 0.000 0.293 121 A C -0.740 176.920 177.584 0.127 0.000 1.075 121 A CA -0.721 51.255 52.037 -0.101 0.000 0.680 121 A CB 0.791 19.470 19.000 -0.535 0.000 1.279 121 A HN 0.986 nan 8.150 nan 0.000 0.411 122 A N 1.120 124.046 122.820 0.177 0.000 2.322 122 A HA 0.763 5.083 4.320 0.000 0.000 0.269 122 A C -2.625 175.143 177.584 0.306 0.000 1.094 122 A CA -1.523 50.706 52.037 0.321 0.000 0.807 122 A CB -0.374 18.840 19.000 0.356 0.000 1.047 122 A HN 0.487 nan 8.150 nan 0.000 0.487 123 P HA 0.148 nan 4.420 nan 0.000 0.268 123 P C -0.885 176.582 177.300 0.279 0.000 1.205 123 P CA 0.155 63.485 63.100 0.383 0.000 0.771 123 P CB 0.476 32.401 31.700 0.376 0.000 0.858 124 D N 3.340 123.857 120.400 0.195 0.000 2.225 124 D HA 0.289 4.929 4.640 0.000 0.000 0.248 124 D C -2.284 174.113 176.300 0.162 0.000 1.096 124 D CA -2.297 51.824 54.000 0.201 0.000 0.863 124 D CB 0.297 41.185 40.800 0.146 0.000 1.156 124 D HN 0.152 nan 8.370 nan 0.000 0.450 125 P HA 0.264 nan 4.420 nan 0.000 0.273 125 P C 0.712 178.081 177.300 0.116 0.000 1.250 125 P CA 0.058 63.204 63.100 0.077 0.000 0.793 125 P CB 1.007 32.780 31.700 0.123 0.000 1.011 126 G N -0.765 108.088 108.800 0.088 0.000 4.890 126 G HA2 -0.205 3.756 3.960 0.000 0.000 0.221 126 G HA3 -0.205 3.756 3.960 0.000 0.000 0.221 126 G C -0.737 174.281 174.900 0.196 0.000 1.472 126 G CA -0.015 45.167 45.100 0.136 0.000 0.962 126 G HN 0.593 nan 8.290 nan 0.000 0.671 127 W N 2.810 124.138 121.300 0.047 0.000 2.492 127 W HA 0.567 5.228 4.660 0.000 0.000 0.287 127 W C -2.360 174.209 176.519 0.084 0.000 1.008 127 W CA -1.535 55.841 57.345 0.051 0.000 1.557 127 W CB 1.429 30.916 29.460 0.043 0.000 1.419 127 W HN 0.204 nan 8.180 nan 0.000 0.408 128 P HA -0.160 nan 4.420 nan 0.000 0.222 128 P C 0.761 178.226 177.300 0.275 0.000 1.142 128 P CA 1.653 64.810 63.100 0.094 0.000 0.788 128 P CB 0.358 32.047 31.700 -0.019 0.000 0.767 129 D N -2.170 118.365 120.400 0.225 0.000 2.340 129 D HA 0.034 4.674 4.640 0.000 0.000 0.220 129 D C 0.025 176.730 176.300 0.675 0.000 1.039 129 D CA 0.284 54.561 54.000 0.462 0.000 0.866 129 D CB -0.268 40.709 40.800 0.295 0.000 0.913 129 D HN 0.135 nan 8.370 nan 0.000 0.523 130 C N 0.928 120.538 119.300 0.517 0.000 2.435 130 C HA 0.550 5.010 4.460 0.000 0.000 0.333 130 C C -0.000 174.845 174.990 -0.241 0.000 1.202 130 C CA -1.166 57.934 59.018 0.136 0.000 1.830 130 C CB 0.091 27.917 27.740 0.143 0.000 2.326 130 C HN 0.215 nan 8.230 nan 0.000 0.507 131 F N 1.418 120.930 119.950 -0.730 0.000 2.377 131 F HA 0.469 4.996 4.527 0.000 0.000 0.328 131 F C 0.174 175.772 175.800 -0.338 0.000 1.094 131 F CA -1.059 56.344 58.000 -0.995 0.000 1.093 131 F CB 0.370 38.354 39.000 -1.694 0.000 1.214 131 F HN 0.512 nan 8.300 nan 0.000 0.518 132 N N 1.032 119.800 118.700 0.113 0.000 2.444 132 N HA 0.041 4.781 4.740 0.000 0.000 0.271 132 N C 0.421 176.124 175.510 0.321 0.000 1.069 132 N CA 0.235 53.402 53.050 0.195 0.000 0.965 132 N CB 1.434 40.087 38.487 0.277 0.000 1.092 132 N HN 0.854 nan 8.380 nan 0.000 0.476 133 S N 1.666 117.532 115.700 0.277 0.000 2.701 133 S HA 0.068 4.538 4.470 0.000 0.000 0.220 133 S C 1.557 176.419 174.600 0.438 0.000 0.954 133 S CA 0.051 58.470 58.200 0.365 0.000 0.936 133 S CB -0.073 63.239 63.200 0.187 0.000 0.777 133 S HN 0.621 nan 8.310 nan 0.000 0.518 134 G N 0.726 109.703 108.800 0.296 0.000 2.448 134 G HA2 0.240 4.200 3.960 0.000 0.000 0.218 134 G HA3 0.240 4.200 3.960 0.000 0.000 0.218 134 G C 0.203 175.150 174.900 0.078 0.000 1.135 134 G CA 0.510 45.638 45.100 0.046 0.000 0.784 134 G HN 0.509 nan 8.290 nan 0.000 0.543 135 V N 0.505 120.527 119.914 0.180 0.000 2.668 135 V HA 0.644 4.765 4.120 0.000 0.000 0.304 135 V C -1.206 175.014 176.094 0.211 0.000 1.071 135 V CA -0.847 61.513 62.300 0.101 0.000 0.894 135 V CB 1.380 33.229 31.823 0.042 0.000 1.008 135 V HN 0.371 nan 8.190 nan 0.000 0.425 136 F N 2.908 122.878 119.950 0.033 0.000 2.688 136 F HA 0.852 5.379 4.527 0.000 0.000 0.308 136 F C -1.257 174.508 175.800 -0.057 0.000 1.117 136 F CA -1.247 56.712 58.000 -0.069 0.000 0.976 136 F CB 1.312 40.231 39.000 -0.136 0.000 1.291 136 F HN 0.163 nan 8.300 nan 0.000 0.439 137 V N 3.669 123.617 119.914 0.056 0.000 2.407 137 V HA 0.552 4.672 4.120 0.000 0.000 0.278 137 V C -0.663 175.500 176.094 0.115 0.000 1.037 137 V CA -0.493 61.757 62.300 -0.084 0.000 0.900 137 V CB 0.561 32.264 31.823 -0.200 0.000 0.983 137 V HN 0.911 nan 8.190 nan 0.000 0.459 138 Y N 2.224 122.478 120.300 -0.076 0.000 2.677 138 Y HA 0.746 5.296 4.550 0.000 0.000 0.334 138 Y C -0.812 175.080 175.900 -0.014 0.000 1.154 138 Y CA -1.372 56.727 58.100 -0.003 0.000 1.070 138 Y CB 1.777 40.172 38.460 -0.109 0.000 1.294 138 Y HN 0.463 nan 8.280 nan 0.000 0.475 139 Q N 2.173 122.079 119.800 0.177 0.000 2.327 139 Q HA 0.406 4.746 4.340 0.000 0.000 0.270 139 Q C -2.826 173.367 176.000 0.321 0.000 1.022 139 Q CA -2.205 53.658 55.803 0.101 0.000 0.773 139 Q CB 2.152 31.009 28.738 0.199 0.000 1.251 139 Q HN 0.409 nan 8.270 nan 0.000 0.457 140 P HA -0.051 nan 4.420 nan 0.000 0.265 140 P C -0.738 176.799 177.300 0.394 0.000 1.187 140 P CA 0.449 63.764 63.100 0.358 0.000 0.766 140 P CB 0.650 32.484 31.700 0.224 0.000 0.820 141 S N 1.957 117.953 115.700 0.493 0.000 2.582 141 S HA 0.144 4.614 4.470 0.000 0.000 0.287 141 S C 0.577 175.358 174.600 0.302 0.000 1.146 141 S CA -0.725 57.679 58.200 0.341 0.000 0.941 141 S CB 0.420 63.822 63.200 0.338 0.000 1.115 141 S HN 0.008 nan 8.310 nan 0.000 0.458 142 V N 4.891 124.927 119.914 0.204 0.000 2.407 142 V HA -0.097 4.023 4.120 0.000 0.000 0.248 142 V C 2.429 178.630 176.094 0.179 0.000 1.055 142 V CA 2.307 64.723 62.300 0.193 0.000 1.049 142 V CB -0.662 31.236 31.823 0.125 0.000 0.662 142 V HN 0.916 nan 8.190 nan 0.000 0.455 143 E N -0.102 120.176 120.200 0.130 0.000 2.051 143 E HA -0.193 4.157 4.350 0.000 0.000 0.192 143 E C 2.320 178.940 176.600 0.034 0.000 0.991 143 E CA 1.876 58.323 56.400 0.078 0.000 0.799 143 E CB -0.289 29.458 29.700 0.079 0.000 0.748 143 E HN 0.571 nan 8.360 nan 0.000 0.449 144 T N 0.490 115.073 114.554 0.048 0.000 2.746 144 T HA -0.194 4.156 4.350 0.000 0.000 0.267 144 T C 1.593 176.077 174.700 -0.360 0.000 1.039 144 T CA 1.264 63.280 62.100 -0.140 0.000 1.142 144 T CB -0.439 68.357 68.868 -0.119 0.000 0.866 144 T HN 0.265 nan 8.240 nan 0.000 0.444 145 Y N 2.986 123.139 120.300 -0.246 0.000 2.097 145 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 145 Y C 2.199 177.961 175.900 -0.230 0.000 1.152 145 Y CA 1.344 59.309 58.100 -0.226 0.000 1.136 145 Y CB -0.617 37.829 38.460 -0.024 0.000 0.975 145 Y HN 0.102 nan 8.280 nan 0.000 0.498 146 N N 0.375 118.934 118.700 -0.235 0.000 2.166 146 N HA -0.183 4.557 4.740 0.000 0.000 0.186 146 N C 1.780 177.135 175.510 -0.258 0.000 1.019 146 N CA 1.679 54.565 53.050 -0.274 0.000 0.856 146 N CB -0.417 38.026 38.487 -0.073 0.000 0.993 146 N HN 0.602 nan 8.380 nan 0.000 0.426 147 Q N 0.297 119.957 119.800 -0.233 0.000 2.119 147 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 147 Q C 2.155 177.979 176.000 -0.294 0.000 0.972 147 Q CA 0.795 56.510 55.803 -0.148 0.000 0.847 147 Q CB -0.043 28.702 28.738 0.013 0.000 0.903 147 Q HN 0.331 nan 8.270 nan 0.000 0.433 148 L N 0.081 120.889 121.223 -0.691 0.000 2.093 148 L HA -0.172 4.168 4.340 0.000 0.000 0.208 148 L C 2.156 178.755 176.870 -0.452 0.000 1.085 148 L CA 0.784 55.163 54.840 -0.768 0.000 0.755 148 L CB -0.250 41.245 42.059 -0.940 0.000 0.904 148 L HN 0.269 nan 8.230 nan 0.000 0.435 149 L N -1.066 119.873 121.223 -0.475 0.000 2.093 149 L HA -0.252 4.088 4.340 0.000 0.000 0.208 149 L C 2.709 179.456 176.870 -0.205 0.000 1.085 149 L CA 1.105 55.724 54.840 -0.369 0.000 0.755 149 L CB -0.801 40.980 42.059 -0.463 0.000 0.904 149 L HN 0.432 nan 8.230 nan 0.000 0.435 150 H N -0.129 118.805 119.070 -0.228 0.000 2.389 150 H HA -0.117 4.439 4.556 0.001 0.000 0.299 150 H C 2.132 177.395 175.328 -0.108 0.000 1.081 150 H CA 1.810 57.775 56.048 -0.138 0.000 1.345 150 H CB 0.403 30.104 29.762 -0.103 0.000 1.393 150 H HN 0.119 nan 8.280 nan 0.000 0.520 151 V N 1.187 121.055 119.914 -0.077 0.000 2.379 151 V HA -0.186 3.934 4.120 0.000 0.000 0.245 151 V C 3.047 179.054 176.094 -0.145 0.000 1.044 151 V CA 1.329 63.579 62.300 -0.083 0.000 1.036 151 V CB -1.073 30.765 31.823 0.025 0.000 0.664 151 V HN 0.539 nan 8.190 nan 0.000 0.453 152 A N -0.449 122.270 122.820 -0.167 0.000 1.902 152 A HA -0.240 4.081 4.320 0.000 0.000 0.217 152 A C 2.569 180.060 177.584 -0.154 0.000 1.181 152 A CA 2.301 54.245 52.037 -0.155 0.000 0.623 152 A CB -0.739 18.163 19.000 -0.162 0.000 0.818 152 A HN 0.489 nan 8.150 nan 0.000 0.443 153 S N -0.795 114.792 115.700 -0.188 0.000 2.355 153 S HA -0.146 4.324 4.470 0.000 0.000 0.222 153 S C 1.959 176.440 174.600 -0.199 0.000 1.031 153 S CA 1.555 59.644 58.200 -0.186 0.000 0.993 153 S CB -0.317 62.762 63.200 -0.202 0.000 0.859 153 S HN 0.550 nan 8.310 nan 0.000 0.453 154 E N 0.990 121.022 120.200 -0.281 0.000 2.076 154 E HA -0.028 4.322 4.350 0.000 0.000 0.190 154 E C 2.193 178.708 176.600 -0.141 0.000 0.979 154 E CA 1.123 57.380 56.400 -0.239 0.000 0.807 154 E CB -0.344 29.149 29.700 -0.345 0.000 0.761 154 E HN 0.742 nan 8.360 nan 0.000 0.454 155 Q N -0.505 119.223 119.800 -0.121 0.000 2.353 155 Q HA 0.307 4.647 4.340 0.000 0.000 0.240 155 Q C 0.972 176.933 176.000 -0.064 0.000 0.868 155 Q CA 0.381 56.141 55.803 -0.072 0.000 0.944 155 Q CB 1.257 29.968 28.738 -0.044 0.000 1.104 155 Q HN 0.192 nan 8.270 nan 0.000 0.531 156 G N 1.811 110.560 108.800 -0.086 0.000 2.593 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 156 G C -0.501 174.346 174.900 -0.088 0.000 1.312 156 G CA -0.084 44.964 45.100 -0.086 0.000 0.896 156 G HN 0.262 nan 8.290 nan 0.000 0.574 157 S N -0.598 115.039 115.700 -0.105 0.000 2.519 157 S HA 0.608 5.078 4.470 0.000 0.000 0.309 157 S C 0.982 175.491 174.600 -0.151 0.000 1.100 157 S CA 0.446 58.540 58.200 -0.177 0.000 1.059 157 S CB 0.828 63.884 63.200 -0.240 0.000 1.008 157 S HN 1.722 nan 8.310 nan 0.000 0.478 158 F N 3.539 123.432 119.950 -0.096 0.000 2.408 158 F HA 0.131 4.658 4.527 0.000 0.000 0.300 158 F C 1.197 176.935 175.800 -0.104 0.000 1.090 158 F CA 1.133 59.069 58.000 -0.105 0.000 1.427 158 F CB -0.242 38.680 39.000 -0.131 0.000 1.070 158 F HN 0.563 nan 8.300 nan 0.000 0.549 159 D N -1.256 118.893 120.400 -0.419 0.000 2.513 159 D HA 0.202 4.842 4.640 0.000 0.000 0.222 159 D C 1.755 177.949 176.300 -0.176 0.000 1.210 159 D CA 0.230 54.094 54.000 -0.227 0.000 0.825 159 D CB -0.154 40.449 40.800 -0.329 0.000 1.037 159 D HN 0.384 nan 8.370 nan 0.000 0.506 160 G N -0.490 108.205 108.800 -0.174 0.000 2.189 160 G HA2 -0.161 3.799 3.960 0.000 0.000 0.267 160 G HA3 -0.161 3.799 3.960 0.000 0.000 0.267 160 G C 0.612 175.438 174.900 -0.124 0.000 0.975 160 G CA 0.370 45.399 45.100 -0.119 0.000 0.644 160 G HN 0.877 nan 8.290 nan 0.000 0.537 161 G N -0.892 107.803 108.800 -0.175 0.000 3.108 161 G HA2 0.599 4.559 3.960 0.000 0.000 0.268 161 G HA3 0.599 4.559 3.960 0.000 0.000 0.268 161 G C 0.641 175.441 174.900 -0.166 0.000 1.361 161 G CA 0.621 45.640 45.100 -0.136 0.000 1.047 161 G HN 0.353 nan 8.290 nan 0.000 0.540 162 D N -1.231 119.103 120.400 -0.110 0.000 2.224 162 D HA -0.174 4.466 4.640 0.000 0.000 0.205 162 D C 1.742 177.950 176.300 -0.153 0.000 0.965 162 D CA 0.879 54.814 54.000 -0.107 0.000 0.852 162 D CB 0.066 40.837 40.800 -0.048 0.000 0.947 162 D HN 0.502 nan 8.370 nan 0.000 0.494 163 Q N 0.959 120.655 119.800 -0.174 0.000 2.079 163 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 163 Q C 2.315 178.047 176.000 -0.446 0.000 0.974 163 Q CA 1.880 57.535 55.803 -0.247 0.000 0.840 163 Q CB -0.319 28.310 28.738 -0.181 0.000 0.898 163 Q HN 0.375 nan 8.270 nan 0.000 0.430 164 G N 1.095 109.500 108.800 -0.658 0.000 2.421 164 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 164 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 164 G C 1.315 175.855 174.900 -0.600 0.000 1.171 164 G CA 0.872 45.204 45.100 -1.280 0.000 0.775 164 G HN 0.385 nan 8.290 nan 0.000 0.543 165 L N 0.564 121.574 121.223 -0.357 0.000 2.017 165 L HA 0.084 4.424 4.340 0.000 0.000 0.208 165 L C 2.714 179.535 176.870 -0.081 0.000 1.073 165 L CA 1.418 56.152 54.840 -0.176 0.000 0.745 165 L CB -0.530 41.428 42.059 -0.168 0.000 0.894 165 L HN 0.216 nan 8.230 nan 0.000 0.432 166 L N -0.477 120.701 121.223 -0.075 0.000 2.083 166 L HA -0.208 4.133 4.340 0.000 0.000 0.209 166 L C 2.393 179.414 176.870 0.252 0.000 1.083 166 L CA 1.289 56.216 54.840 0.145 0.000 0.752 166 L CB -0.786 41.371 42.059 0.164 0.000 0.899 166 L HN 0.415 nan 8.230 nan 0.000 0.433 167 N N -0.630 117.989 118.700 -0.135 0.000 2.188 167 N HA -0.130 4.611 4.740 0.000 0.000 0.184 167 N C 1.755 177.352 175.510 0.145 0.000 1.018 167 N CA 1.767 54.725 53.050 -0.153 0.000 0.858 167 N CB -0.027 38.295 38.487 -0.276 0.000 0.989 167 N HN 0.320 nan 8.380 nan 0.000 0.426 168 T N 0.536 115.178 114.554 0.146 0.000 2.777 168 T HA -0.091 4.259 4.350 0.000 0.000 0.266 168 T C 1.621 176.369 174.700 0.080 0.000 1.040 168 T CA 0.714 62.894 62.100 0.133 0.000 1.141 168 T CB -0.304 68.639 68.868 0.125 0.000 0.868 168 T HN 0.195 nan 8.240 nan 0.000 0.444 169 F N 0.820 120.708 119.950 -0.104 0.000 2.128 169 F HA 0.185 4.712 4.527 0.000 0.000 0.295 169 F C 0.439 176.044 175.800 -0.324 0.000 1.100 169 F CA 0.804 58.620 58.000 -0.307 0.000 1.260 169 F CB -0.016 38.648 39.000 -0.560 0.000 1.009 169 F HN 0.052 nan 8.300 nan 0.000 0.476 170 F N 2.203 122.328 119.950 0.292 0.000 2.560 170 F HA 0.174 4.701 4.527 0.000 0.000 0.338 170 F C 1.016 177.006 175.800 0.317 0.000 1.201 170 F CA -0.646 57.520 58.000 0.276 0.000 1.291 170 F CB -0.581 38.648 39.000 0.381 0.000 1.627 170 F HN 0.087 nan 8.300 nan 0.000 0.588 171 N N -0.554 118.304 118.700 0.263 0.000 2.461 171 N HA -0.119 4.621 4.740 0.000 0.000 0.188 171 N C 1.283 176.953 175.510 0.267 0.000 1.134 171 N CA 0.767 53.968 53.050 0.250 0.000 0.878 171 N CB -0.325 38.230 38.487 0.113 0.000 0.972 171 N HN 0.353 nan 8.380 nan 0.000 0.456 172 S N -1.966 113.899 115.700 0.275 0.000 2.575 172 S HA 0.024 4.494 4.470 0.000 0.000 0.215 172 S C 1.454 176.230 174.600 0.294 0.000 0.966 172 S CA -0.656 57.677 58.200 0.222 0.000 0.911 172 S CB -0.722 62.567 63.200 0.149 0.000 0.780 172 S HN 0.489 nan 8.310 nan 0.000 0.514 173 W N 2.860 124.310 121.300 0.248 0.000 2.302 173 W HA -0.240 4.420 4.660 0.000 0.000 0.320 173 W C 2.348 179.051 176.519 0.308 0.000 1.241 173 W CA 2.215 59.724 57.345 0.273 0.000 1.264 173 W CB -0.683 29.007 29.460 0.383 0.000 1.154 173 W HN 0.373 nan 8.180 nan 0.000 0.483 174 A N -0.838 122.189 122.820 0.346 0.000 2.015 174 A HA -0.150 4.170 4.320 0.000 0.000 0.219 174 A C 1.838 179.409 177.584 -0.021 0.000 1.163 174 A CA 2.409 54.499 52.037 0.089 0.000 0.646 174 A CB -1.291 17.907 19.000 0.331 0.000 0.806 174 A HN 0.436 nan 8.150 nan 0.000 0.448 175 T N -4.559 110.008 114.554 0.021 0.000 3.044 175 T HA 0.308 4.659 4.350 0.000 0.000 0.260 175 T C 0.214 174.887 174.700 -0.044 0.000 1.019 175 T CA 0.453 62.541 62.100 -0.020 0.000 0.921 175 T CB 0.145 69.027 68.868 0.023 0.000 1.053 175 T HN 0.137 nan 8.240 nan 0.000 0.533 176 T N 2.534 117.060 114.554 -0.047 0.000 2.921 176 T HA 0.506 4.856 4.350 0.000 0.000 0.297 176 T C -1.461 173.203 174.700 -0.060 0.000 1.013 176 T CA -0.500 61.579 62.100 -0.035 0.000 0.990 176 T CB 1.649 70.533 68.868 0.027 0.000 1.023 176 T HN 0.197 nan 8.240 nan 0.000 0.447 177 D N 1.457 121.819 120.400 -0.063 0.000 4.201 177 D HA -0.146 4.494 4.640 0.000 0.000 0.238 177 D C 0.526 176.766 176.300 -0.100 0.000 1.070 177 D CA 0.038 54.005 54.000 -0.055 0.000 1.208 177 D CB -0.403 40.397 40.800 -0.000 0.000 0.825 177 D HN 0.554 nan 8.370 nan 0.000 0.404 178 I N 3.769 124.253 120.570 -0.144 0.000 2.530 178 I HA -0.177 3.993 4.170 0.000 0.000 0.257 178 I C 2.272 178.350 176.117 -0.066 0.000 1.179 178 I CA 1.240 62.420 61.300 -0.201 0.000 1.440 178 I CB 0.014 37.904 38.000 -0.184 0.000 1.087 178 I HN 0.350 nan 8.210 nan 0.000 0.440 179 R N 0.362 120.848 120.500 -0.023 0.000 2.237 179 R HA -0.058 4.282 4.340 0.000 0.000 0.219 179 R C 1.723 178.053 176.300 0.051 0.000 1.080 179 R CA 0.687 56.794 56.100 0.013 0.000 0.995 179 R CB -0.312 29.991 30.300 0.004 0.000 0.875 179 R HN 0.437 nan 8.270 nan 0.000 0.462 180 K N -0.369 120.080 120.400 0.080 0.000 2.444 180 K HA 0.044 4.365 4.320 0.000 0.000 0.193 180 K C 0.106 176.898 176.600 0.320 0.000 1.024 180 K CA 0.129 56.509 56.287 0.156 0.000 1.077 180 K CB 0.234 32.834 32.500 0.167 0.000 0.833 180 K HN 0.242 nan 8.250 nan 0.000 0.517 181 H N 1.394 120.511 119.070 0.078 0.000 2.820 181 H HA 0.162 4.718 4.556 0.000 0.000 0.278 181 H C -0.296 175.146 175.328 0.189 0.000 1.142 181 H CA -0.404 55.765 56.048 0.203 0.000 1.346 181 H CB 0.470 30.222 29.762 -0.017 0.000 1.438 181 H HN -0.024 nan 8.280 nan 0.000 0.473 182 L N 6.046 127.440 121.223 0.285 0.000 2.426 182 L HA 0.161 4.501 4.340 0.000 0.000 0.271 182 L C -1.956 175.084 176.870 0.284 0.000 1.169 182 L CA -1.924 53.006 54.840 0.150 0.000 0.836 182 L CB 0.354 42.438 42.059 0.041 0.000 1.112 182 L HN 0.364 nan 8.230 nan 0.000 0.465 183 P HA -0.090 nan 4.420 nan 0.000 0.266 183 P C 0.443 178.001 177.300 0.431 0.000 1.195 183 P CA 0.206 63.533 63.100 0.378 0.000 0.768 183 P CB 0.365 32.303 31.700 0.397 0.000 0.838 184 F N 3.672 123.740 119.950 0.197 0.000 2.236 184 F HA -0.205 4.323 4.527 0.000 0.000 0.302 184 F C 1.700 177.586 175.800 0.143 0.000 1.073 184 F CA 0.857 58.961 58.000 0.173 0.000 1.336 184 F CB -0.063 39.021 39.000 0.140 0.000 1.040 184 F HN 0.266 nan 8.300 nan 0.000 0.507 185 I N -2.795 117.823 120.570 0.079 0.000 3.176 185 I HA -0.205 3.965 4.170 0.000 0.000 0.275 185 I C 1.004 176.987 176.117 -0.223 0.000 1.298 185 I CA 0.980 62.205 61.300 -0.124 0.000 1.445 185 I CB -0.951 36.977 38.000 -0.119 0.000 1.075 185 I HN 0.045 nan 8.210 nan 0.000 0.482 186 Y N 1.363 121.634 120.300 -0.049 0.000 2.466 186 Y HA 0.216 4.767 4.550 0.001 0.000 0.272 186 Y C 0.719 176.574 175.900 -0.075 0.000 1.169 186 Y CA -0.039 58.034 58.100 -0.046 0.000 1.285 186 Y CB 0.229 38.693 38.460 0.007 0.000 1.078 186 Y HN 0.335 nan 8.280 nan 0.000 0.523 187 N N 0.395 119.080 118.700 -0.026 0.000 2.968 187 N HA 0.007 4.748 4.740 0.000 0.000 0.192 187 N C -1.942 173.388 175.510 -0.300 0.000 1.357 187 N CA -0.189 52.819 53.050 -0.069 0.000 1.069 187 N CB -0.418 38.114 38.487 0.074 0.000 1.596 187 N HN 0.015 nan 8.380 nan 0.000 0.588 188 L N 1.623 122.571 121.223 -0.460 0.000 2.485 188 L HA 0.401 4.742 4.340 0.000 0.000 0.279 188 L C 0.351 176.984 176.870 -0.394 0.000 1.124 188 L CA 0.257 54.666 54.840 -0.719 0.000 0.888 188 L CB 0.217 41.999 42.059 -0.460 0.000 1.217 188 L HN 0.359 nan 8.230 nan 0.000 0.464 189 S N 2.589 118.124 115.700 -0.275 0.000 2.515 189 S HA 0.029 4.499 4.470 0.000 0.000 0.285 189 S C 1.560 176.122 174.600 -0.063 0.000 1.265 189 S CA 0.193 58.376 58.200 -0.028 0.000 1.079 189 S CB 0.347 63.664 63.200 0.195 0.000 0.877 189 S HN 0.911 nan 8.310 nan 0.000 0.493 190 S N 6.089 121.698 115.700 -0.152 0.000 2.440 190 S HA -0.112 4.358 4.470 0.000 0.000 0.238 190 S C 1.714 176.194 174.600 -0.201 0.000 1.010 190 S CA 0.566 58.656 58.200 -0.183 0.000 0.972 190 S CB -0.394 62.679 63.200 -0.212 0.000 0.774 190 S HN 0.755 nan 8.310 nan 0.000 0.501 191 I N 2.429 122.946 120.570 -0.088 0.000 2.252 191 I HA -0.060 4.111 4.170 0.000 0.000 0.245 191 I C 2.454 178.613 176.117 0.070 0.000 1.102 191 I CA 0.943 62.237 61.300 -0.010 0.000 1.385 191 I CB -1.852 36.169 38.000 0.035 0.000 1.064 191 I HN 0.302 nan 8.210 nan 0.000 0.414 192 S N 0.889 116.665 115.700 0.128 0.000 2.493 192 S HA -0.046 4.424 4.470 0.000 0.000 0.243 192 S C 1.509 176.195 174.600 0.143 0.000 0.991 192 S CA 0.629 58.955 58.200 0.209 0.000 0.957 192 S CB -0.450 63.005 63.200 0.425 0.000 0.756 192 S HN 0.399 nan 8.310 nan 0.000 0.521 193 I N 0.550 121.105 120.570 -0.026 0.000 3.702 193 I HA 0.102 4.272 4.170 0.000 0.000 0.305 193 I C 0.787 176.928 176.117 0.040 0.000 1.346 193 I CA 0.487 61.642 61.300 -0.240 0.000 1.258 193 I CB -0.387 37.249 38.000 -0.608 0.000 1.121 193 I HN 0.364 nan 8.210 nan 0.000 0.437 194 Y N -0.131 120.168 120.300 -0.001 0.000 2.773 194 Y HA -0.187 4.364 4.550 0.000 0.000 0.263 194 Y C 2.216 178.168 175.900 0.088 0.000 1.106 194 Y CA 0.578 58.698 58.100 0.034 0.000 1.153 194 Y CB -0.133 38.325 38.460 -0.003 0.000 1.388 194 Y HN 0.143 nan 8.280 nan 0.000 0.514 195 S N 0.243 115.874 115.700 -0.116 0.000 2.400 195 S HA -0.209 4.261 4.470 0.000 0.000 0.232 195 S C 0.498 175.094 174.600 -0.008 0.000 1.025 195 S CA 1.499 59.590 58.200 -0.182 0.000 0.993 195 S CB -0.394 62.789 63.200 -0.029 0.000 0.808 195 S HN 0.589 nan 8.310 nan 0.000 0.478 196 Y N 0.416 120.710 120.300 -0.011 0.000 2.529 196 Y HA 0.330 4.880 4.550 0.000 0.000 0.319 196 Y C 0.627 176.612 175.900 0.143 0.000 1.063 196 Y CA -0.922 57.211 58.100 0.054 0.000 1.178 196 Y CB 0.412 38.920 38.460 0.081 0.000 1.123 196 Y HN 0.129 nan 8.280 nan 0.000 0.625 197 L N 3.983 125.394 121.223 0.313 0.000 2.042 197 L HA -0.043 4.297 4.340 0.000 0.000 0.210 197 L C -1.250 175.742 176.870 0.203 0.000 1.076 197 L CA 2.087 57.092 54.840 0.276 0.000 0.749 197 L CB -0.966 41.237 42.059 0.241 0.000 0.893 197 L HN 0.309 nan 8.230 nan 0.000 0.432 198 P HA -0.179 nan 4.420 nan 0.000 0.216 198 P C 1.518 178.710 177.300 -0.180 0.000 1.153 198 P CA 2.044 65.156 63.100 0.021 0.000 0.858 198 P CB -0.160 31.619 31.700 0.131 0.000 0.789 199 A N -1.376 121.180 122.820 -0.439 0.000 1.930 199 A HA -0.185 4.136 4.320 0.000 0.000 0.217 199 A C 2.079 179.658 177.584 -0.009 0.000 1.175 199 A CA 1.193 53.003 52.037 -0.378 0.000 0.627 199 A CB -1.780 16.746 19.000 -0.791 0.000 0.815 199 A HN 0.142 nan 8.150 nan 0.000 0.443 200 F N 1.018 120.947 119.950 -0.035 0.000 2.134 200 F HA -0.122 4.405 4.527 0.000 0.000 0.299 200 F C 2.048 177.844 175.800 -0.006 0.000 1.097 200 F CA 1.980 60.023 58.000 0.071 0.000 1.264 200 F CB -0.229 38.839 39.000 0.113 0.000 1.001 200 F HN 0.133 nan 8.300 nan 0.000 0.479 201 K N 0.064 120.359 120.400 -0.176 0.000 2.097 201 K HA -0.108 4.212 4.320 0.000 0.000 0.206 201 K C 2.279 178.649 176.600 -0.384 0.000 1.049 201 K CA 1.234 57.345 56.287 -0.293 0.000 0.933 201 K CB -0.501 31.925 32.500 -0.124 0.000 0.717 201 K HN 0.355 nan 8.250 nan 0.000 0.442 202 A N 0.308 122.833 122.820 -0.491 0.000 1.930 202 A HA -0.029 4.291 4.320 0.000 0.000 0.215 202 A C 1.480 178.528 177.584 -0.894 0.000 1.176 202 A CA 1.076 52.620 52.037 -0.822 0.000 0.632 202 A CB -0.191 18.028 19.000 -1.300 0.000 0.819 202 A HN 0.282 nan 8.150 nan 0.000 0.445 203 F N -1.808 118.070 119.950 -0.119 0.000 2.767 203 F HA 0.278 4.805 4.527 0.000 0.000 0.323 203 F C 2.204 177.948 175.800 -0.093 0.000 1.091 203 F CA -0.009 57.948 58.000 -0.071 0.000 1.192 203 F CB -0.200 38.801 39.000 0.001 0.000 1.056 203 F HN 0.188 nan 8.300 nan 0.000 0.571 204 G N 0.747 109.473 108.800 -0.122 0.000 2.462 204 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 204 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 204 G C 1.810 176.627 174.900 -0.137 0.000 1.121 204 G CA 0.945 45.898 45.100 -0.245 0.000 0.758 204 G HN 0.400 nan 8.290 nan 0.000 0.559 205 A N 0.687 123.396 122.820 -0.185 0.000 2.121 205 A HA 0.004 4.324 4.320 0.000 0.000 0.218 205 A C 1.898 179.482 177.584 -0.001 0.000 1.154 205 A CA 1.224 53.214 52.037 -0.078 0.000 0.679 205 A CB -0.359 18.581 19.000 -0.100 0.000 0.795 205 A HN 0.536 nan 8.150 nan 0.000 0.458 206 N N 0.013 118.722 118.700 0.015 0.000 2.270 206 N HA 0.304 5.045 4.740 0.000 0.000 0.198 206 N C 0.353 175.841 175.510 -0.037 0.000 1.117 206 N CA 0.015 53.066 53.050 0.001 0.000 0.845 206 N CB 0.161 38.663 38.487 0.024 0.000 0.980 206 N HN 0.439 nan 8.380 nan 0.000 0.486 207 A N 1.386 124.210 122.820 0.006 0.000 2.567 207 A HA -0.036 4.285 4.320 0.000 0.000 0.240 207 A C 0.972 178.453 177.584 -0.173 0.000 1.053 207 A CA 0.486 52.481 52.037 -0.071 0.000 0.755 207 A CB 0.346 19.344 19.000 -0.003 0.000 0.978 207 A HN 0.286 nan 8.150 nan 0.000 0.507 208 K N 1.165 121.398 120.400 -0.279 0.000 2.399 208 K HA 0.293 4.614 4.320 0.000 0.000 0.196 208 K C -0.616 175.819 176.600 -0.275 0.000 1.117 208 K CA 0.445 56.540 56.287 -0.320 0.000 0.965 208 K CB 0.750 32.954 32.500 -0.494 0.000 0.983 208 K HN 0.483 nan 8.250 nan 0.000 0.531 209 V N 1.788 121.541 119.914 -0.269 0.000 2.808 209 V HA 0.286 4.406 4.120 0.000 0.000 0.308 209 V C -0.891 175.009 176.094 -0.323 0.000 1.099 209 V CA -0.987 61.177 62.300 -0.227 0.000 0.920 209 V CB 2.345 34.098 31.823 -0.115 0.000 1.014 209 V HN -0.220 nan 8.190 nan 0.000 0.425 210 V N 3.171 122.853 119.914 -0.387 0.000 2.495 210 V HA 0.458 4.578 4.120 0.000 0.000 0.298 210 V C -0.432 175.412 176.094 -0.417 0.000 1.031 210 V CA -0.575 61.376 62.300 -0.581 0.000 0.871 210 V CB 1.691 32.908 31.823 -1.010 0.000 0.988 210 V HN 0.955 nan 8.190 nan 0.000 0.432 211 H N 4.476 123.270 119.070 -0.459 0.000 2.595 211 H HA 0.440 4.996 4.556 0.000 0.000 0.313 211 H C -1.127 174.030 175.328 -0.285 0.000 1.023 211 H CA -0.899 55.004 56.048 -0.242 0.000 1.218 211 H CB 0.665 30.375 29.762 -0.086 0.000 1.403 211 H HN 0.571 nan 8.280 nan 0.000 0.477 212 F N 6.763 126.801 119.950 0.146 0.000 2.464 212 F HA 0.125 4.652 4.527 0.000 0.000 0.353 212 F C -0.022 175.704 175.800 -0.123 0.000 1.191 212 F CA -0.220 57.770 58.000 -0.017 0.000 1.147 212 F CB 0.022 38.964 39.000 -0.097 0.000 1.294 212 F HN 0.294 nan 8.300 nan 0.000 0.583 213 L N 2.091 123.259 121.223 -0.091 0.000 2.416 213 L HA 0.895 5.235 4.340 0.000 0.000 0.263 213 L C 0.695 177.538 176.870 -0.045 0.000 1.065 213 L CA -0.830 53.929 54.840 -0.136 0.000 0.798 213 L CB 1.288 43.215 42.059 -0.220 0.000 1.267 213 L HN 0.718 nan 8.230 nan 0.000 0.467 214 G N 0.251 109.031 108.800 -0.033 0.000 2.662 214 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 214 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 214 G C -0.232 174.653 174.900 -0.025 0.000 1.271 214 G CA -0.419 44.670 45.100 -0.019 0.000 0.816 214 G HN 0.540 nan 8.290 nan 0.000 0.608 215 Q N -0.483 119.299 119.800 -0.029 0.000 2.124 215 Q HA 0.087 4.428 4.340 0.000 0.000 0.202 215 Q C 1.892 177.830 176.000 -0.103 0.000 0.977 215 Q CA 2.030 57.808 55.803 -0.041 0.000 0.850 215 Q CB -0.017 28.700 28.738 -0.036 0.000 0.901 215 Q HN 0.690 nan 8.270 nan 0.000 0.429 216 T N 2.139 116.613 114.554 -0.134 0.000 2.782 216 T HA 0.179 4.529 4.350 0.000 0.000 0.298 216 T C -0.041 174.506 174.700 -0.254 0.000 0.944 216 T CA -0.564 61.389 62.100 -0.245 0.000 1.001 216 T CB 0.500 69.155 68.868 -0.354 0.000 0.932 216 T HN -0.083 nan 8.240 nan 0.000 0.524 217 K N 3.930 124.010 120.400 -0.534 0.000 2.120 217 K HA 0.216 4.536 4.320 0.000 0.000 0.245 217 K C -1.667 174.351 176.600 -0.970 0.000 1.024 217 K CA -2.534 53.163 56.287 -0.983 0.000 0.906 217 K CB 0.211 31.542 32.500 -1.948 0.000 1.051 217 K HN 0.092 nan 8.250 nan 0.000 0.491 218 P HA -0.155 nan 4.420 nan 0.000 0.216 218 P C 0.849 177.608 177.300 -0.902 0.000 1.153 218 P CA 1.585 63.868 63.100 -1.362 0.000 0.858 218 P CB -0.119 29.973 31.700 -2.680 0.000 0.789 219 W N -1.283 119.444 121.300 -0.955 0.000 2.721 219 W HA 0.091 4.751 4.660 0.000 0.000 0.245 219 W C 1.131 177.622 176.519 -0.046 0.000 1.276 219 W CA 0.213 57.243 57.345 -0.526 0.000 1.342 219 W CB -1.882 27.273 29.460 -0.509 0.000 1.135 219 W HN -0.129 nan 8.180 nan 0.000 0.654 220 N N -0.257 118.331 118.700 -0.187 0.000 2.422 220 N HA -0.039 4.702 4.740 0.000 0.000 0.181 220 N C -0.418 175.032 175.510 -0.099 0.000 1.080 220 N CA 0.366 53.341 53.050 -0.125 0.000 0.893 220 N CB -0.312 37.976 38.487 -0.331 0.000 0.973 220 N HN 0.176 nan 8.380 nan 0.000 0.456 221 Y N 0.731 121.034 120.300 0.006 0.000 2.326 221 Y HA 0.215 4.765 4.550 0.000 0.000 0.324 221 Y C 1.025 176.860 175.900 -0.109 0.000 1.291 221 Y CA -0.178 57.901 58.100 -0.035 0.000 1.348 221 Y CB 0.694 39.124 38.460 -0.051 0.000 1.294 221 Y HN -0.307 nan 8.280 nan 0.000 0.525 222 T N 1.819 116.357 114.554 -0.027 0.000 2.795 222 T HA 0.243 4.594 4.350 0.000 0.000 0.282 222 T C -1.634 172.887 174.700 -0.298 0.000 0.980 222 T CA -0.395 61.605 62.100 -0.167 0.000 1.012 222 T CB 0.052 68.870 68.868 -0.084 0.000 0.936 222 T HN 0.389 nan 8.240 nan 0.000 0.457 223 Y N 3.013 122.894 120.300 -0.698 0.000 2.341 223 Y HA 0.371 4.921 4.550 0.000 0.000 0.338 223 Y C -0.443 175.274 175.900 -0.305 0.000 0.965 223 Y CA -1.481 56.224 58.100 -0.659 0.000 1.108 223 Y CB 1.122 38.862 38.460 -1.200 0.000 1.180 223 Y HN 0.491 nan 8.280 nan 0.000 0.458 224 D N 3.977 123.989 120.400 -0.646 0.000 2.339 224 D HA 0.054 4.695 4.640 0.000 0.000 0.241 224 D C 0.990 176.840 176.300 -0.751 0.000 1.183 224 D CA 0.236 53.933 54.000 -0.505 0.000 0.859 224 D CB 1.495 42.102 40.800 -0.322 0.000 1.067 224 D HN 0.829 nan 8.370 nan 0.000 0.484 225 T N 1.282 115.577 114.554 -0.432 0.000 3.007 225 T HA -0.121 4.229 4.350 0.000 0.000 0.270 225 T C 1.599 176.198 174.700 -0.167 0.000 1.107 225 T CA 0.807 62.754 62.100 -0.255 0.000 1.118 225 T CB 0.241 69.105 68.868 -0.006 0.000 0.889 225 T HN 0.372 nan 8.240 nan 0.000 0.506 226 K N 1.381 121.682 120.400 -0.165 0.000 2.021 226 K HA -0.060 4.260 4.320 0.000 0.000 0.205 226 K C 2.467 179.004 176.600 -0.105 0.000 1.047 226 K CA 1.598 57.825 56.287 -0.101 0.000 0.943 226 K CB -0.295 32.157 32.500 -0.080 0.000 0.725 226 K HN 0.503 nan 8.250 nan 0.000 0.439 227 T N -1.317 113.149 114.554 -0.147 0.000 3.088 227 T HA 0.114 4.464 4.350 0.000 0.000 0.259 227 T C 0.106 174.730 174.700 -0.126 0.000 1.122 227 T CA 0.074 62.105 62.100 -0.115 0.000 1.095 227 T CB -0.171 68.630 68.868 -0.111 0.000 0.930 227 T HN 0.255 nan 8.240 nan 0.000 0.508 228 K N 1.534 121.787 120.400 -0.244 0.000 3.244 228 K HA -0.138 4.182 4.320 0.000 0.000 0.270 228 K C -0.481 176.104 176.600 -0.025 0.000 1.016 228 K CA 0.567 56.739 56.287 -0.192 0.000 0.754 228 K CB -2.261 30.287 32.500 0.080 0.000 1.326 228 K HN 0.791 nan 8.250 nan 0.000 0.465 229 S N -1.991 113.569 115.700 -0.234 0.000 2.537 229 S HA 0.618 5.088 4.470 0.000 0.000 0.270 229 S C 0.081 174.670 174.600 -0.019 0.000 1.142 229 S CA -0.709 57.508 58.200 0.029 0.000 0.870 229 S CB 2.013 65.205 63.200 -0.014 0.000 1.112 229 S HN 0.367 nan 8.310 nan 0.000 0.466 230 V N 0.298 120.275 119.914 0.105 0.000 3.051 230 V HA 0.607 4.727 4.120 0.000 0.000 0.306 230 V C 0.049 176.130 176.094 -0.022 0.000 1.083 230 V CA -0.768 61.534 62.300 0.003 0.000 1.104 230 V CB -0.025 31.752 31.823 -0.076 0.000 1.027 230 V HN 0.898 nan 8.190 nan 0.000 0.483 231 R N 2.330 122.824 120.500 -0.011 0.000 2.308 231 R HA 0.329 4.669 4.340 0.000 0.000 0.305 231 R C 1.395 177.729 176.300 0.057 0.000 1.053 231 R CA 0.360 56.459 56.100 -0.002 0.000 0.957 231 R CB 1.176 31.459 30.300 -0.028 0.000 1.022 231 R HN 1.060 nan 8.270 nan 0.000 0.461 232 S N 0.753 116.473 115.700 0.033 0.000 2.603 232 S HA -0.108 4.362 4.470 0.000 0.000 0.229 232 S C 0.647 175.265 174.600 0.029 0.000 0.972 232 S CA -0.012 58.217 58.200 0.048 0.000 0.935 232 S CB -0.346 62.866 63.200 0.021 0.000 0.769 232 S HN 0.665 nan 8.310 nan 0.000 0.536 240 T N -0.646 113.923 114.554 0.025 0.000 8.709 240 T HA -0.254 4.097 4.350 0.000 0.000 0.337 240 T C 0.828 175.502 174.700 -0.045 0.000 1.937 240 T CA 2.452 64.573 62.100 0.034 0.000 2.878 240 T CB -1.274 67.648 68.868 0.090 0.000 2.537 240 T HN 0.676 nan 8.240 nan 0.000 1.198 241 H N 0.700 119.685 119.070 -0.142 0.000 2.654 241 H HA 0.247 4.803 4.556 0.000 0.000 0.264 241 H C -1.147 174.123 175.328 -0.096 0.000 0.954 241 H CA 0.031 55.982 56.048 -0.161 0.000 1.199 241 H CB -0.104 29.610 29.762 -0.079 0.000 1.446 241 H HN 0.267 nan 8.280 nan 0.000 0.516 242 P HA -0.188 nan 4.420 nan 0.000 0.218 242 P C 1.386 178.592 177.300 -0.158 0.000 1.148 242 P CA 1.783 64.754 63.100 -0.215 0.000 0.822 242 P CB -0.098 31.547 31.700 -0.092 0.000 0.784 243 Q N -0.847 118.848 119.800 -0.175 0.000 2.133 243 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 243 Q C 1.884 177.908 176.000 0.040 0.000 0.991 243 Q CA 1.707 57.439 55.803 -0.118 0.000 0.867 243 Q CB -1.486 27.102 28.738 -0.250 0.000 0.911 243 Q HN 0.278 nan 8.270 nan 0.000 0.417 244 F N 0.071 120.043 119.950 0.038 0.000 2.163 244 F HA -0.112 4.415 4.527 0.001 0.000 0.297 244 F C 2.149 178.086 175.800 0.227 0.000 1.094 244 F CA -0.239 57.851 58.000 0.149 0.000 1.290 244 F CB -0.027 39.051 39.000 0.130 0.000 1.017 244 F HN 0.077 nan 8.300 nan 0.000 0.483 245 L N 0.785 122.110 121.223 0.172 0.000 2.042 245 L HA -0.234 4.107 4.340 0.000 0.000 0.210 245 L C 1.941 178.922 176.870 0.184 0.000 1.076 245 L CA 1.587 56.412 54.840 -0.024 0.000 0.749 245 L CB -1.352 40.479 42.059 -0.379 0.000 0.893 245 L HN 0.084 nan 8.230 nan 0.000 0.432 246 N N -0.903 117.899 118.700 0.170 0.000 2.244 246 N HA -0.115 4.625 4.740 0.000 0.000 0.183 246 N C 1.937 177.582 175.510 0.225 0.000 1.016 246 N CA 1.087 54.276 53.050 0.232 0.000 0.866 246 N CB -0.268 38.354 38.487 0.226 0.000 0.980 246 N HN 0.182 nan 8.380 nan 0.000 0.430 247 V N -0.206 119.859 119.914 0.252 0.000 2.307 247 V HA -0.188 3.932 4.120 0.000 0.000 0.245 247 V C 2.019 178.222 176.094 0.182 0.000 1.045 247 V CA 1.258 63.692 62.300 0.222 0.000 1.024 247 V CB -0.634 31.354 31.823 0.274 0.000 0.651 247 V HN 0.373 nan 8.190 nan 0.000 0.449 248 W N -0.315 121.009 121.300 0.041 0.000 2.333 248 W HA -0.241 4.419 4.660 0.000 0.000 0.316 248 W C 2.244 178.635 176.519 -0.213 0.000 1.215 248 W CA 1.817 59.100 57.345 -0.102 0.000 1.278 248 W CB -0.379 28.912 29.460 -0.282 0.000 1.154 248 W HN 0.271 nan 8.180 nan 0.000 0.486 249 W N 0.444 121.827 121.300 0.139 0.000 2.402 249 W HA -0.149 4.512 4.660 0.001 0.000 0.286 249 W C 2.259 178.578 176.519 -0.332 0.000 1.221 249 W CA 1.783 59.009 57.345 -0.198 0.000 1.257 249 W CB -0.778 28.134 29.460 -0.913 0.000 1.120 249 W HN -0.061 nan 8.180 nan 0.000 0.551 250 D N 0.107 120.498 120.400 -0.016 0.000 2.117 250 D HA -0.178 4.463 4.640 0.000 0.000 0.198 250 D C 1.898 178.197 176.300 -0.001 0.000 0.982 250 D CA 1.525 55.567 54.000 0.069 0.000 0.828 250 D CB -0.251 40.620 40.800 0.119 0.000 0.967 250 D HN 0.096 nan 8.370 nan 0.000 0.464 251 I N -0.440 120.073 120.570 -0.095 0.000 2.252 251 I HA -0.166 4.005 4.170 0.000 0.000 0.245 251 I C 1.977 177.965 176.117 -0.216 0.000 1.102 251 I CA 0.512 61.709 61.300 -0.171 0.000 1.385 251 I CB -0.305 37.545 38.000 -0.250 0.000 1.064 251 I HN 0.043 nan 8.210 nan 0.000 0.414 252 F N 1.756 121.403 119.950 -0.506 0.000 2.102 252 F HA -0.241 4.286 4.527 0.000 0.000 0.298 252 F C 2.571 178.253 175.800 -0.196 0.000 1.105 252 F CA 2.032 59.716 58.000 -0.525 0.000 1.239 252 F CB -0.598 37.863 39.000 -0.898 0.000 0.991 252 F HN -0.055 nan 8.300 nan 0.000 0.474 253 T N -0.807 113.759 114.554 0.021 0.000 2.674 253 T HA -0.164 4.186 4.350 0.000 0.000 0.265 253 T C 1.878 176.562 174.700 -0.027 0.000 1.039 253 T CA 2.135 64.284 62.100 0.083 0.000 1.150 253 T CB -0.671 68.384 68.868 0.312 0.000 0.864 253 T HN 0.272 nan 8.240 nan 0.000 0.427 254 T N 1.293 115.833 114.554 -0.023 0.000 2.857 254 T HA 0.006 4.356 4.350 0.000 0.000 0.266 254 T C 2.188 176.833 174.700 -0.092 0.000 1.048 254 T CA 1.279 63.355 62.100 -0.039 0.000 1.139 254 T CB -0.088 68.767 68.868 -0.021 0.000 0.874 254 T HN 0.297 nan 8.240 nan 0.000 0.455 255 S N -0.245 115.370 115.700 -0.143 0.000 2.665 255 S HA 0.179 4.649 4.470 0.000 0.000 0.240 255 S C 2.144 176.629 174.600 -0.191 0.000 1.081 255 S CA -0.123 57.987 58.200 -0.151 0.000 0.887 255 S CB 0.148 63.260 63.200 -0.146 0.000 0.805 255 S HN 0.208 nan 8.310 nan 0.000 0.486 256 V N 1.926 121.663 119.914 -0.295 0.000 2.302 256 V HA -0.054 4.067 4.120 0.000 0.000 0.243 256 V C 2.301 178.150 176.094 -0.408 0.000 1.036 256 V CA 1.299 63.387 62.300 -0.354 0.000 1.020 256 V CB -0.704 30.850 31.823 -0.448 0.000 0.657 256 V HN 0.296 nan 8.190 nan 0.000 0.453 257 V N 0.450 120.009 119.914 -0.590 0.000 2.295 257 V HA -0.142 3.978 4.120 0.000 0.000 0.246 257 V C 0.119 176.108 176.094 -0.175 0.000 1.049 257 V CA 2.447 64.500 62.300 -0.412 0.000 1.024 257 V CB -1.848 29.748 31.823 -0.379 0.000 0.648 257 V HN 0.493 nan 8.190 nan 0.000 0.447 258 P HA -0.167 nan 4.420 nan 0.000 0.216 258 P C 1.868 179.140 177.300 -0.046 0.000 1.150 258 P CA 1.221 64.277 63.100 -0.074 0.000 0.843 258 P CB -0.045 31.610 31.700 -0.073 0.000 0.787 259 L N -0.935 120.260 121.223 -0.047 0.000 2.027 259 L HA -0.105 4.236 4.340 0.000 0.000 0.206 259 L C 2.102 179.083 176.870 0.186 0.000 1.074 259 L CA 1.784 56.642 54.840 0.029 0.000 0.745 259 L CB -1.350 40.724 42.059 0.023 0.000 0.898 259 L HN -0.127 nan 8.230 nan 0.000 0.433 260 L N -0.847 120.455 121.223 0.131 0.000 2.265 260 L HA -0.188 4.152 4.340 0.000 0.000 0.215 260 L C 2.578 179.607 176.870 0.266 0.000 1.117 260 L CA 0.924 55.884 54.840 0.201 0.000 0.782 260 L CB -0.556 41.505 42.059 0.004 0.000 0.914 260 L HN 0.442 nan 8.230 nan 0.000 0.441 261 Q N 0.079 119.955 119.800 0.126 0.000 2.172 261 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 261 Q C 2.039 178.080 176.000 0.069 0.000 0.964 261 Q CA 1.208 57.062 55.803 0.085 0.000 0.855 261 Q CB -0.026 28.727 28.738 0.024 0.000 0.918 261 Q HN 0.673 nan 8.270 nan 0.000 0.444 262 Q N -0.626 119.177 119.800 0.006 0.000 2.541 262 Q HA -0.091 4.249 4.340 0.000 0.000 0.215 262 Q C 0.730 176.572 176.000 -0.264 0.000 0.977 262 Q CA 0.786 56.495 55.803 -0.155 0.000 0.934 262 Q CB -0.104 28.473 28.738 -0.268 0.000 0.988 262 Q HN 0.290 nan 8.270 nan 0.000 0.521 263 F N 0.228 120.166 119.950 -0.019 0.000 2.754 263 F HA 0.320 4.847 4.527 0.000 0.000 0.297 263 F C 2.190 177.985 175.800 -0.009 0.000 1.122 263 F CA 0.357 58.349 58.000 -0.013 0.000 1.400 263 F CB 0.185 39.177 39.000 -0.012 0.000 1.117 263 F HN 0.215 nan 8.300 nan 0.000 0.587 264 G N 0.605 109.484 108.800 0.132 0.000 2.443 264 G HA2 -0.044 3.916 3.960 0.000 0.000 0.219 264 G HA3 -0.044 3.916 3.960 0.000 0.000 0.219 264 G C 0.958 175.884 174.900 0.042 0.000 1.131 264 G CA 0.515 45.663 45.100 0.079 0.000 0.775 264 G HN -0.034 nan 8.290 nan 0.000 0.547 265 L N 0.000 121.230 121.223 0.012 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 265 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502