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 1zct_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 VRSEGHDPXX XXPQFLNVWW DATA SEQUENCE DIFTTSVVPL LQ 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 0.000 176.258 176.300 -0.070 0.000 1.140 0 M CA 0.000 55.249 55.300 -0.084 0.000 0.988 0 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 1 T N -1.950 112.587 114.554 -0.028 0.000 3.380 1 T HA 0.116 4.464 4.350 -0.002 0.000 0.250 1 T C 0.867 175.595 174.700 0.046 0.000 1.082 1 T CA 0.590 62.701 62.100 0.018 0.000 0.968 1 T CB -0.566 68.308 68.868 0.009 0.000 1.027 1 T HN 0.650 nan 8.240 nan 0.000 0.575 2 D N -0.105 120.305 120.400 0.017 0.000 2.454 2 D HA 0.015 4.654 4.640 -0.002 0.000 0.214 2 D C 0.421 176.773 176.300 0.086 0.000 1.088 2 D CA -0.125 53.902 54.000 0.045 0.000 0.855 2 D CB 0.210 40.998 40.800 -0.019 0.000 1.025 2 D HN 0.340 nan 8.370 nan 0.000 0.502 3 Q N 0.345 120.094 119.800 -0.086 0.000 2.337 3 Q HA 0.719 5.058 4.340 -0.002 0.000 0.266 3 Q C -1.080 174.667 176.000 -0.422 0.000 1.023 3 Q CA -0.750 54.860 55.803 -0.320 0.000 0.829 3 Q CB 2.677 30.985 28.738 -0.718 0.000 1.306 3 Q HN 0.249 nan 8.270 nan 0.000 0.449 4 A N 1.990 124.533 122.820 -0.462 0.000 2.593 4 A HA 0.779 5.098 4.320 -0.002 0.000 0.290 4 A C -1.777 175.625 177.584 -0.304 0.000 1.126 4 A CA -0.618 51.144 52.037 -0.459 0.000 0.695 4 A CB 1.070 19.537 19.000 -0.888 0.000 1.290 4 A HN 0.630 nan 8.150 nan 0.000 0.414 5 F N 0.539 120.466 119.950 -0.039 0.000 2.420 5 F HA 0.558 5.084 4.527 -0.002 0.000 0.342 5 F C 0.073 175.810 175.800 -0.104 0.000 1.113 5 F CA -0.250 57.731 58.000 -0.032 0.000 1.059 5 F CB 2.108 41.108 39.000 -0.000 0.000 1.128 5 F HN 0.288 nan 8.300 nan 0.000 0.475 6 V N 2.514 122.432 119.914 0.005 0.000 2.604 6 V HA 0.628 4.747 4.120 -0.002 0.000 0.305 6 V C -0.164 175.670 176.094 -0.434 0.000 1.043 6 V CA -0.521 61.728 62.300 -0.085 0.000 0.888 6 V CB 1.875 33.740 31.823 0.070 0.000 0.995 6 V HN 0.839 nan 8.190 nan 0.000 0.429 7 T N 3.455 117.797 114.554 -0.355 0.000 2.804 7 T HA 0.859 5.207 4.350 -0.002 0.000 0.290 7 T C -1.828 172.779 174.700 -0.155 0.000 1.099 7 T CA -0.446 61.338 62.100 -0.528 0.000 1.011 7 T CB 1.710 70.377 68.868 -0.334 0.000 1.291 7 T HN 0.649 nan 8.240 nan 0.000 0.523 8 L N 1.132 122.331 121.223 -0.040 0.000 2.466 8 L HA 0.860 5.199 4.340 -0.002 0.000 0.258 8 L C -1.265 175.600 176.870 -0.008 0.000 0.973 8 L CA -0.024 54.843 54.840 0.045 0.000 0.826 8 L CB 2.429 44.613 42.059 0.208 0.000 1.372 8 L HN 0.725 nan 8.230 nan 0.000 0.409 9 T N 0.533 115.065 114.554 -0.038 0.000 3.395 9 T HA 0.380 4.728 4.350 -0.002 0.000 0.330 9 T C 0.203 174.887 174.700 -0.028 0.000 1.076 9 T CA 0.268 62.355 62.100 -0.021 0.000 1.070 9 T CB 0.878 69.737 68.868 -0.014 0.000 1.119 9 T HN 0.949 nan 8.240 nan 0.000 0.462 10 T N 1.436 115.978 114.554 -0.020 0.000 3.069 10 T HA 0.337 4.686 4.350 -0.002 0.000 0.252 10 T C 0.447 175.159 174.700 0.020 0.000 1.053 10 T CA 0.103 62.197 62.100 -0.011 0.000 0.964 10 T CB -0.436 68.418 68.868 -0.022 0.000 1.005 10 T HN 0.776 nan 8.240 nan 0.000 0.532 11 N N -0.789 117.939 118.700 0.047 0.000 3.277 11 N HA 0.321 5.060 4.740 -0.002 0.000 0.278 11 N C -0.562 174.948 175.510 0.001 0.000 1.544 11 N CA -0.716 52.358 53.050 0.041 0.000 0.869 11 N CB 0.218 38.754 38.487 0.081 0.000 1.584 11 N HN -0.256 nan 8.380 nan 0.000 0.564 12 D N -0.501 119.883 120.400 -0.026 0.000 2.224 12 D HA 0.033 4.671 4.640 -0.002 0.000 0.205 12 D C 1.588 177.767 176.300 -0.201 0.000 0.965 12 D CA 1.347 55.303 54.000 -0.075 0.000 0.852 12 D CB -0.360 40.416 40.800 -0.040 0.000 0.947 12 D HN 0.615 nan 8.370 nan 0.000 0.494 13 A N 0.549 123.222 122.820 -0.246 0.000 1.835 13 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 13 A C 1.923 178.800 177.584 -1.179 0.000 1.199 13 A CA 1.063 52.718 52.037 -0.637 0.000 0.615 13 A CB -1.276 17.519 19.000 -0.341 0.000 0.838 13 A HN 0.217 nan 8.150 nan 0.000 0.444 14 Y N 0.181 120.108 120.300 -0.621 0.000 2.483 14 Y HA -0.018 4.531 4.550 -0.002 0.000 0.291 14 Y C 2.710 178.347 175.900 -0.439 0.000 1.143 14 Y CA 0.582 58.342 58.100 -0.566 0.000 1.289 14 Y CB -0.347 38.046 38.460 -0.111 0.000 0.983 14 Y HN 0.358 nan 8.280 nan 0.000 0.556 15 A N 0.295 122.976 122.820 -0.231 0.000 1.930 15 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 15 A C 2.155 179.650 177.584 -0.148 0.000 1.175 15 A CA 1.524 53.482 52.037 -0.131 0.000 0.627 15 A CB -0.379 18.569 19.000 -0.086 0.000 0.815 15 A HN 0.380 nan 8.150 nan 0.000 0.443 16 K N -0.560 119.654 120.400 -0.310 0.000 2.032 16 K HA -0.102 4.217 4.320 -0.002 0.000 0.209 16 K C 2.138 178.673 176.600 -0.108 0.000 1.048 16 K CA 1.239 57.407 56.287 -0.199 0.000 0.927 16 K CB -0.510 31.750 32.500 -0.400 0.000 0.712 16 K HN 0.454 nan 8.250 nan 0.000 0.441 17 G N 1.085 109.728 108.800 -0.262 0.000 2.446 17 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 17 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 17 G C 1.643 176.656 174.900 0.189 0.000 1.168 17 G CA 1.044 46.266 45.100 0.204 0.000 0.771 17 G HN 0.370 nan 8.290 nan 0.000 0.551 18 A N 0.576 123.456 122.820 0.101 0.000 1.908 18 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 18 A C 2.462 180.204 177.584 0.263 0.000 1.181 18 A CA 1.397 53.539 52.037 0.174 0.000 0.627 18 A CB -0.468 18.570 19.000 0.063 0.000 0.818 18 A HN 0.361 nan 8.150 nan 0.000 0.445 19 L N -0.603 120.721 121.223 0.169 0.000 2.042 19 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 19 L C 2.519 179.378 176.870 -0.019 0.000 1.076 19 L CA 1.165 56.072 54.840 0.112 0.000 0.749 19 L CB -0.504 41.605 42.059 0.083 0.000 0.893 19 L HN 0.266 nan 8.230 nan 0.000 0.432 20 V N -0.338 119.531 119.914 -0.075 0.000 2.427 20 V HA -0.259 3.859 4.120 -0.002 0.000 0.248 20 V C 2.295 178.303 176.094 -0.144 0.000 1.051 20 V CA 1.432 63.577 62.300 -0.259 0.000 1.048 20 V CB -0.271 31.114 31.823 -0.729 0.000 0.666 20 V HN 0.313 nan 8.190 nan 0.000 0.456 21 L N 1.340 122.559 121.223 -0.008 0.000 1.994 21 L HA -0.000 4.338 4.340 -0.002 0.000 0.208 21 L C 2.400 179.208 176.870 -0.104 0.000 1.071 21 L CA 2.550 57.389 54.840 -0.002 0.000 0.745 21 L CB -1.396 40.710 42.059 0.078 0.000 0.892 21 L HN 0.261 nan 8.230 nan 0.000 0.431 22 G N -1.310 107.410 108.800 -0.135 0.000 2.476 22 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 22 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 22 G C 1.558 176.256 174.900 -0.336 0.000 1.164 22 G CA 1.082 45.906 45.100 -0.461 0.000 0.768 22 G HN 0.510 nan 8.290 nan 0.000 0.560 23 S N 0.948 116.504 115.700 -0.240 0.000 2.370 23 S HA -0.177 4.292 4.470 -0.002 0.000 0.226 23 S C 2.731 177.248 174.600 -0.138 0.000 1.033 23 S CA 1.812 59.900 58.200 -0.186 0.000 1.011 23 S CB -0.373 62.727 63.200 -0.167 0.000 0.852 23 S HN 0.692 nan 8.310 nan 0.000 0.457 24 S N 1.546 117.180 115.700 -0.110 0.000 2.428 24 S HA 0.112 4.580 4.470 -0.002 0.000 0.230 24 S C 1.761 176.362 174.600 0.001 0.000 1.014 24 S CA 0.456 58.648 58.200 -0.014 0.000 0.957 24 S CB -0.535 62.662 63.200 -0.004 0.000 0.784 24 S HN 0.397 nan 8.310 nan 0.000 0.499 25 L N 0.672 121.816 121.223 -0.132 0.000 2.109 25 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 25 L C 2.804 179.617 176.870 -0.096 0.000 1.086 25 L CA 1.259 55.988 54.840 -0.186 0.000 0.760 25 L CB -0.286 41.575 42.059 -0.331 0.000 0.910 25 L HN 0.300 nan 8.230 nan 0.000 0.437 26 K N -0.470 119.860 120.400 -0.116 0.000 2.062 26 K HA -0.190 4.129 4.320 -0.002 0.000 0.205 26 K C 2.083 178.632 176.600 -0.084 0.000 1.051 26 K CA 1.013 57.242 56.287 -0.095 0.000 0.941 26 K CB -0.082 32.342 32.500 -0.126 0.000 0.719 26 K HN 0.222 nan 8.250 nan 0.000 0.440 27 Q N 0.036 119.775 119.800 -0.103 0.000 2.297 27 Q HA -0.168 4.171 4.340 -0.002 0.000 0.208 27 Q C 0.300 176.102 176.000 -0.330 0.000 0.981 27 Q CA 1.398 57.089 55.803 -0.187 0.000 0.876 27 Q CB 0.069 28.697 28.738 -0.184 0.000 0.921 27 Q HN 0.406 nan 8.270 nan 0.000 0.446 28 H N -0.545 118.489 119.070 -0.059 0.000 2.469 28 H HA 0.283 4.838 4.556 -0.003 0.000 0.286 28 H C -0.725 174.592 175.328 -0.018 0.000 1.106 28 H CA -0.330 55.695 56.048 -0.037 0.000 1.055 28 H CB 0.451 30.186 29.762 -0.044 0.000 1.618 28 H HN 0.029 nan 8.280 nan 0.000 0.559 29 R N 0.393 120.905 120.500 0.020 0.000 3.127 29 R HA -0.162 4.177 4.340 -0.002 0.000 0.247 29 R C -0.214 176.122 176.300 0.060 0.000 0.896 29 R CA 0.758 56.872 56.100 0.023 0.000 0.624 29 R CB -2.395 27.914 30.300 0.016 0.000 1.154 29 R HN 0.381 nan 8.270 nan 0.000 0.474 30 T N -0.519 114.078 114.554 0.071 0.000 2.884 30 T HA 0.232 4.581 4.350 -0.002 0.000 0.298 30 T C 1.458 176.212 174.700 0.090 0.000 0.998 30 T CA 0.248 62.431 62.100 0.138 0.000 1.124 30 T CB 0.896 69.898 68.868 0.225 0.000 0.931 30 T HN 0.440 nan 8.240 nan 0.000 0.531 31 S N 4.576 120.320 115.700 0.074 0.000 2.548 31 S HA 0.246 4.714 4.470 -0.002 0.000 0.215 31 S C 0.853 175.430 174.600 -0.038 0.000 0.976 31 S CA -0.567 57.639 58.200 0.009 0.000 0.908 31 S CB 0.122 63.317 63.200 -0.008 0.000 0.781 31 S HN 0.579 nan 8.310 nan 0.000 0.519 32 R N 1.551 122.029 120.500 -0.037 0.000 2.541 32 R HA 0.504 4.843 4.340 -0.002 0.000 0.254 32 R C 0.370 176.658 176.300 -0.020 0.000 1.130 32 R CA -0.668 55.340 56.100 -0.153 0.000 1.152 32 R CB 0.178 30.218 30.300 -0.433 0.000 1.222 32 R HN 0.215 nan 8.270 nan 0.000 0.579 33 R N 0.418 120.885 120.500 -0.055 0.000 2.583 33 R HA 0.444 4.783 4.340 -0.002 0.000 0.268 33 R C -0.092 176.248 176.300 0.067 0.000 1.101 33 R CA -0.558 55.552 56.100 0.017 0.000 1.180 33 R CB 0.177 30.508 30.300 0.051 0.000 1.128 33 R HN 0.396 nan 8.270 nan 0.000 0.568 34 L N 0.992 122.277 121.223 0.104 0.000 2.372 34 L HA 0.551 4.890 4.340 -0.002 0.000 0.274 34 L C -0.414 176.662 176.870 0.343 0.000 0.988 34 L CA -0.774 54.187 54.840 0.202 0.000 0.833 34 L CB 1.913 43.974 42.059 0.003 0.000 1.236 34 L HN 0.605 nan 8.230 nan 0.000 0.410 35 A N 3.294 126.280 122.820 0.277 0.000 2.365 35 A HA 0.856 5.175 4.320 -0.002 0.000 0.318 35 A C -1.320 176.237 177.584 -0.044 0.000 1.091 35 A CA -0.637 51.491 52.037 0.153 0.000 0.763 35 A CB 2.359 21.369 19.000 0.016 0.000 1.248 35 A HN 0.421 nan 8.150 nan 0.000 0.442 36 V N 3.576 123.341 119.914 -0.249 0.000 2.686 36 V HA 0.555 4.674 4.120 -0.002 0.000 0.306 36 V C -1.249 174.709 176.094 -0.227 0.000 1.065 36 V CA -0.621 61.398 62.300 -0.469 0.000 0.894 36 V CB 1.592 32.682 31.823 -1.221 0.000 1.004 36 V HN 0.811 nan 8.190 nan 0.000 0.424 37 L N 6.721 127.868 121.223 -0.127 0.000 2.292 37 L HA 0.719 5.057 4.340 -0.002 0.000 0.284 37 L C 0.547 177.366 176.870 -0.085 0.000 1.065 37 L CA 0.052 54.858 54.840 -0.056 0.000 0.806 37 L CB 1.605 43.677 42.059 0.021 0.000 1.175 37 L HN 0.874 nan 8.230 nan 0.000 0.431 38 T N -1.314 113.193 114.554 -0.079 0.000 2.864 38 T HA 0.778 5.127 4.350 -0.002 0.000 0.289 38 T C -0.185 174.479 174.700 -0.058 0.000 1.082 38 T CA -0.619 61.438 62.100 -0.071 0.000 1.009 38 T CB 2.133 70.957 68.868 -0.073 0.000 1.234 38 T HN 0.601 nan 8.240 nan 0.000 0.526 39 T N -2.326 112.201 114.554 -0.046 0.000 2.926 39 T HA 0.611 4.960 4.350 -0.002 0.000 0.289 39 T C -2.335 172.348 174.700 -0.028 0.000 1.054 39 T CA -2.053 60.023 62.100 -0.040 0.000 1.015 39 T CB 1.285 70.133 68.868 -0.033 0.000 1.167 39 T HN 0.309 nan 8.240 nan 0.000 0.526 40 P HA -0.009 nan 4.420 nan 0.000 0.228 40 P C 1.352 178.647 177.300 -0.009 0.000 1.151 40 P CA 0.650 63.740 63.100 -0.016 0.000 0.770 40 P CB 0.113 31.804 31.700 -0.015 0.000 0.786 41 Q N -0.256 119.540 119.800 -0.007 0.000 2.369 41 Q HA -0.016 4.323 4.340 -0.002 0.000 0.206 41 Q C 0.075 176.075 176.000 0.000 0.000 0.963 41 Q CA 0.432 56.235 55.803 0.001 0.000 0.894 41 Q CB 0.026 28.767 28.738 0.006 0.000 0.965 41 Q HN 0.068 nan 8.270 nan 0.000 0.475 42 V N 2.655 122.565 119.914 -0.007 0.000 2.508 42 V HA -0.004 4.114 4.120 -0.002 0.000 0.281 42 V C 0.526 176.616 176.094 -0.006 0.000 1.041 42 V CA -0.092 62.202 62.300 -0.009 0.000 1.016 42 V CB 0.979 32.790 31.823 -0.020 0.000 0.984 42 V HN 0.347 nan 8.190 nan 0.000 0.478 43 S N 2.667 118.365 115.700 -0.003 0.000 2.576 43 S HA -0.003 4.466 4.470 -0.002 0.000 0.272 43 S C 0.883 175.484 174.600 0.001 0.000 1.352 43 S CA -0.087 58.114 58.200 0.001 0.000 1.021 43 S CB 0.576 63.779 63.200 0.005 0.000 0.887 43 S HN 0.758 nan 8.310 nan 0.000 0.542 44 D N 1.072 121.474 120.400 0.003 0.000 2.219 44 D HA -0.011 4.627 4.640 -0.002 0.000 0.205 44 D C 1.753 178.056 176.300 0.005 0.000 0.970 44 D CA 1.495 55.496 54.000 0.003 0.000 0.851 44 D CB -0.278 40.525 40.800 0.004 0.000 0.943 44 D HN 0.732 nan 8.370 nan 0.000 0.488 45 T N -0.216 114.343 114.554 0.007 0.000 2.770 45 T HA -0.059 4.289 4.350 -0.002 0.000 0.258 45 T C 1.901 176.607 174.700 0.010 0.000 1.039 45 T CA 0.560 62.665 62.100 0.009 0.000 1.143 45 T CB -0.020 68.855 68.868 0.011 0.000 0.866 45 T HN 0.087 nan 8.240 nan 0.000 0.428 46 M N 1.088 120.694 119.600 0.009 0.000 2.159 46 M HA -0.007 4.472 4.480 -0.002 0.000 0.263 46 M C 2.349 178.656 176.300 0.011 0.000 1.063 46 M CA 1.307 56.612 55.300 0.010 0.000 1.110 46 M CB -0.972 31.627 32.600 -0.001 0.000 1.374 46 M HN 0.180 nan 8.290 nan 0.000 0.411 47 R N 0.570 121.073 120.500 0.005 0.000 2.073 47 R HA -0.151 4.187 4.340 -0.002 0.000 0.234 47 R C 2.188 178.499 176.300 0.018 0.000 1.134 47 R CA 1.626 57.728 56.100 0.005 0.000 0.952 47 R CB 0.010 30.309 30.300 -0.000 0.000 0.850 47 R HN 0.283 nan 8.270 nan 0.000 0.433 48 K N -0.260 120.150 120.400 0.017 0.000 2.057 48 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 48 K C 2.093 178.709 176.600 0.027 0.000 1.049 48 K CA 1.360 57.659 56.287 0.019 0.000 0.931 48 K CB -0.159 32.348 32.500 0.011 0.000 0.714 48 K HN 0.252 nan 8.250 nan 0.000 0.440 49 A N 1.438 124.273 122.820 0.026 0.000 1.908 49 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 49 A C 2.104 179.729 177.584 0.068 0.000 1.181 49 A CA 1.300 53.355 52.037 0.030 0.000 0.627 49 A CB -0.619 18.395 19.000 0.023 0.000 0.818 49 A HN 0.171 nan 8.150 nan 0.000 0.445 50 L N -0.444 120.836 121.223 0.095 0.000 2.093 50 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 50 L C 2.471 179.468 176.870 0.211 0.000 1.085 50 L CA 1.395 56.352 54.840 0.195 0.000 0.755 50 L CB -0.613 41.501 42.059 0.091 0.000 0.904 50 L HN 0.497 nan 8.230 nan 0.000 0.435 51 E N 0.007 120.273 120.200 0.111 0.000 2.268 51 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 51 E C 2.096 178.742 176.600 0.076 0.000 0.995 51 E CA 0.812 57.268 56.400 0.093 0.000 0.836 51 E CB 0.130 29.861 29.700 0.053 0.000 0.763 51 E HN 0.474 nan 8.360 nan 0.000 0.491 52 I N 0.597 121.201 120.570 0.056 0.000 2.296 52 I HA -0.147 4.021 4.170 -0.002 0.000 0.242 52 I C 2.443 178.556 176.117 -0.006 0.000 1.087 52 I CA 0.744 62.055 61.300 0.017 0.000 1.393 52 I CB -0.835 37.164 38.000 -0.002 0.000 1.093 52 I HN -0.032 nan 8.210 nan 0.000 0.421 53 V N 0.602 120.510 119.914 -0.010 0.000 2.270 53 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 53 V C 1.027 176.970 176.094 -0.252 0.000 1.043 53 V CA 1.097 63.306 62.300 -0.150 0.000 1.014 53 V CB -0.600 31.100 31.823 -0.206 0.000 0.645 53 V HN 0.017 nan 8.190 nan 0.000 0.447 54 F N 0.742 120.685 119.950 -0.012 0.000 2.389 54 F HA 0.219 4.745 4.527 -0.002 0.000 0.337 54 F C 1.503 177.311 175.800 0.013 0.000 1.112 54 F CA -0.208 57.792 58.000 0.000 0.000 1.192 54 F CB 0.273 39.274 39.000 0.002 0.000 1.185 54 F HN -0.002 nan 8.300 nan 0.000 0.552 55 D N 0.479 120.989 120.400 0.183 0.000 2.194 55 D HA -0.090 4.548 4.640 -0.002 0.000 0.204 55 D C 0.273 176.667 176.300 0.156 0.000 0.964 55 D CA 1.278 55.357 54.000 0.132 0.000 0.846 55 D CB 0.297 41.167 40.800 0.116 0.000 0.962 55 D HN 0.568 nan 8.370 nan 0.000 0.490 56 E N 0.176 120.499 120.200 0.205 0.000 2.291 56 E HA 0.310 4.659 4.350 -0.002 0.000 0.276 56 E C -1.733 174.942 176.600 0.124 0.000 0.896 56 E CA -0.384 56.112 56.400 0.161 0.000 0.774 56 E CB 2.314 32.134 29.700 0.199 0.000 1.227 56 E HN -0.315 nan 8.360 nan 0.000 0.413 57 V N 5.805 125.762 119.914 0.072 0.000 2.334 57 V HA 0.382 4.500 4.120 -0.002 0.000 0.281 57 V C -0.422 175.675 176.094 0.006 0.000 1.016 57 V CA -0.614 61.691 62.300 0.008 0.000 0.832 57 V CB 0.911 32.737 31.823 0.004 0.000 0.999 57 V HN 0.549 nan 8.190 nan 0.000 0.439 58 I N 4.064 124.631 120.570 -0.005 0.000 2.336 58 I HA 0.388 4.557 4.170 -0.002 0.000 0.292 58 I C 0.722 176.824 176.117 -0.024 0.000 0.991 58 I CA 0.301 61.602 61.300 0.003 0.000 1.227 58 I CB 1.730 39.749 38.000 0.031 0.000 1.366 58 I HN 0.497 nan 8.210 nan 0.000 0.466 59 T N 5.553 120.093 114.554 -0.024 0.000 2.856 59 T HA 0.584 4.933 4.350 -0.002 0.000 0.292 59 T C -0.195 174.469 174.700 -0.059 0.000 0.980 59 T CA -0.473 61.603 62.100 -0.040 0.000 1.091 59 T CB 1.095 69.945 68.868 -0.029 0.000 0.936 59 T HN 0.253 nan 8.240 nan 0.000 0.503 60 V N 3.130 122.989 119.914 -0.092 0.000 2.525 60 V HA 0.429 4.548 4.120 -0.002 0.000 0.299 60 V C -0.868 175.148 176.094 -0.129 0.000 1.034 60 V CA -0.833 61.369 62.300 -0.163 0.000 0.863 60 V CB 1.991 33.631 31.823 -0.305 0.000 0.999 60 V HN 0.849 nan 8.190 nan 0.000 0.423 61 D N 4.053 124.393 120.400 -0.100 0.000 2.440 61 D HA 0.378 5.016 4.640 -0.002 0.000 0.252 61 D C 0.617 176.896 176.300 -0.034 0.000 1.180 61 D CA -0.460 53.505 54.000 -0.058 0.000 0.894 61 D CB 1.549 42.324 40.800 -0.041 0.000 1.111 61 D HN 0.567 nan 8.370 nan 0.000 0.544 62 I N 0.600 121.168 120.570 -0.004 0.000 3.793 62 I HA 0.193 4.362 4.170 -0.002 0.000 0.315 62 I C 0.722 176.934 176.117 0.159 0.000 1.275 62 I CA 0.003 61.355 61.300 0.088 0.000 1.214 62 I CB 0.147 38.215 38.000 0.113 0.000 1.018 62 I HN 0.204 nan 8.210 nan 0.000 0.439 63 L N 0.666 121.930 121.223 0.068 0.000 2.567 63 L HA 0.220 4.558 4.340 -0.002 0.000 0.225 63 L C 0.187 176.994 176.870 -0.105 0.000 1.119 63 L CA 0.178 55.060 54.840 0.070 0.000 0.871 63 L CB -0.291 41.791 42.059 0.037 0.000 1.036 63 L HN 0.285 nan 8.230 nan 0.000 0.459 64 D N -0.777 119.523 120.400 -0.166 0.000 2.249 64 D HA 0.050 4.688 4.640 -0.002 0.000 0.246 64 D C 1.363 177.372 176.300 -0.485 0.000 1.114 64 D CA -0.077 53.771 54.000 -0.254 0.000 0.854 64 D CB 1.353 42.083 40.800 -0.116 0.000 1.132 64 D HN 0.019 nan 8.370 nan 0.000 0.461 65 S N 1.899 117.247 115.700 -0.588 0.000 2.462 65 S HA -0.139 4.330 4.470 -0.002 0.000 0.243 65 S C 1.956 176.481 174.600 -0.125 0.000 1.003 65 S CA 0.765 58.673 58.200 -0.487 0.000 0.970 65 S CB -0.352 62.730 63.200 -0.197 0.000 0.762 65 S HN 0.558 nan 8.310 nan 0.000 0.510 66 G N 1.141 109.887 108.800 -0.090 0.000 2.430 66 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.216 66 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.216 66 G C 0.361 175.290 174.900 0.048 0.000 1.146 66 G CA 0.096 45.193 45.100 -0.006 0.000 0.793 66 G HN 0.547 nan 8.290 nan 0.000 0.537 67 D N 0.895 121.329 120.400 0.057 0.000 2.458 67 D HA 0.021 4.660 4.640 -0.002 0.000 0.243 67 D C 2.001 178.424 176.300 0.206 0.000 1.146 67 D CA 0.562 54.649 54.000 0.144 0.000 0.877 67 D CB 1.168 42.054 40.800 0.142 0.000 1.176 67 D HN 0.219 nan 8.370 nan 0.000 0.461 68 S N 3.165 119.009 115.700 0.240 0.000 2.387 68 S HA -0.223 4.246 4.470 -0.002 0.000 0.230 68 S C 1.691 176.399 174.600 0.181 0.000 1.035 68 S CA 1.111 59.439 58.200 0.214 0.000 1.014 68 S CB -0.102 63.268 63.200 0.283 0.000 0.836 68 S HN 0.533 nan 8.310 nan 0.000 0.466 69 A N 0.458 123.434 122.820 0.260 0.000 2.278 69 A HA 0.254 4.572 4.320 -0.002 0.000 0.212 69 A C 1.637 179.313 177.584 0.154 0.000 1.213 69 A CA 0.632 52.775 52.037 0.177 0.000 0.840 69 A CB -0.884 18.283 19.000 0.278 0.000 0.866 69 A HN 0.678 nan 8.150 nan 0.000 0.489 70 H N 0.417 119.540 119.070 0.088 0.000 2.321 70 H HA -0.037 4.517 4.556 -0.002 0.000 0.300 70 H C 1.545 176.891 175.328 0.030 0.000 1.087 70 H CA 2.116 58.197 56.048 0.055 0.000 1.319 70 H CB -0.168 29.623 29.762 0.049 0.000 1.379 70 H HN 0.391 nan 8.280 nan 0.000 0.501 71 L N -0.525 120.629 121.223 -0.115 0.000 2.201 71 L HA -0.118 4.220 4.340 -0.002 0.000 0.212 71 L C 2.197 178.981 176.870 -0.144 0.000 1.105 71 L CA 1.488 56.225 54.840 -0.171 0.000 0.775 71 L CB -0.259 41.770 42.059 -0.049 0.000 0.913 71 L HN 0.373 nan 8.230 nan 0.000 0.440 72 T N -0.107 114.388 114.554 -0.097 0.000 2.951 72 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 72 T C 1.758 176.404 174.700 -0.089 0.000 1.073 72 T CA 0.789 62.839 62.100 -0.084 0.000 1.134 72 T CB -0.111 68.712 68.868 -0.075 0.000 0.884 72 T HN 0.140 nan 8.240 nan 0.000 0.479 73 L N 0.739 121.899 121.223 -0.104 0.000 2.217 73 L HA 0.103 4.441 4.340 -0.002 0.000 0.211 73 L C 2.022 178.825 176.870 -0.113 0.000 1.107 73 L CA 1.471 56.258 54.840 -0.088 0.000 0.783 73 L CB -0.651 41.373 42.059 -0.058 0.000 0.919 73 L HN 0.112 nan 8.230 nan 0.000 0.442 74 M N -0.585 118.911 119.600 -0.174 0.000 2.175 74 M HA -0.177 4.301 4.480 -0.002 0.000 0.264 74 M C 2.261 178.511 176.300 -0.084 0.000 1.063 74 M CA 1.502 56.720 55.300 -0.137 0.000 1.119 74 M CB -1.024 31.479 32.600 -0.163 0.000 1.377 74 M HN 0.314 nan 8.290 nan 0.000 0.415 75 K N 0.341 120.692 120.400 -0.082 0.000 2.103 75 K HA -0.069 4.249 4.320 -0.002 0.000 0.204 75 K C 0.244 176.811 176.600 -0.054 0.000 1.052 75 K CA 0.845 57.096 56.287 -0.061 0.000 0.945 75 K CB 0.423 32.887 32.500 -0.060 0.000 0.722 75 K HN 0.084 nan 8.250 nan 0.000 0.443 76 R N 0.515 120.980 120.500 -0.058 0.000 2.564 76 R HA 0.187 4.526 4.340 -0.002 0.000 0.282 76 R C -2.501 173.773 176.300 -0.044 0.000 1.573 76 R CA -1.830 54.239 56.100 -0.051 0.000 1.588 76 R CB 1.025 31.291 30.300 -0.057 0.000 1.154 76 R HN 0.092 nan 8.270 nan 0.000 0.606 77 P HA -0.182 nan 4.420 nan 0.000 0.223 77 P C 1.138 178.426 177.300 -0.020 0.000 1.144 77 P CA 1.061 64.144 63.100 -0.027 0.000 0.783 77 P CB 0.414 32.101 31.700 -0.022 0.000 0.771 78 E N -0.002 120.183 120.200 -0.025 0.000 2.385 78 E HA -0.043 4.306 4.350 -0.002 0.000 0.194 78 E C 1.238 177.822 176.600 -0.027 0.000 1.013 78 E CA 0.592 56.978 56.400 -0.024 0.000 0.866 78 E CB -0.884 28.799 29.700 -0.027 0.000 0.832 78 E HN 0.312 nan 8.360 nan 0.000 0.500 79 L N 1.557 122.761 121.223 -0.032 0.000 2.672 79 L HA 0.263 4.601 4.340 -0.002 0.000 0.236 79 L C 1.909 178.770 176.870 -0.015 0.000 1.186 79 L CA 0.070 54.890 54.840 -0.033 0.000 0.977 79 L CB -0.246 41.786 42.059 -0.046 0.000 1.203 79 L HN 0.147 nan 8.230 nan 0.000 0.448 80 G N 0.619 109.416 108.800 -0.006 0.000 2.586 80 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 80 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 80 G C 1.460 176.367 174.900 0.011 0.000 1.216 80 G CA 1.098 46.203 45.100 0.009 0.000 0.786 80 G HN 0.202 nan 8.290 nan 0.000 0.583 81 V N 0.870 120.780 119.914 -0.006 0.000 2.407 81 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 81 V C 3.162 179.251 176.094 -0.008 0.000 1.055 81 V CA 2.327 64.616 62.300 -0.018 0.000 1.049 81 V CB -0.947 30.848 31.823 -0.047 0.000 0.662 81 V HN 0.424 nan 8.190 nan 0.000 0.455 82 T N 0.677 115.223 114.554 -0.014 0.000 2.684 82 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 82 T C 1.855 176.572 174.700 0.027 0.000 1.036 82 T CA 1.666 63.756 62.100 -0.016 0.000 1.148 82 T CB -0.317 68.526 68.868 -0.042 0.000 0.863 82 T HN 0.336 nan 8.240 nan 0.000 0.436 83 L N 0.687 121.941 121.223 0.052 0.000 2.141 83 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 83 L C 2.831 179.869 176.870 0.279 0.000 1.094 83 L CA 1.046 55.965 54.840 0.132 0.000 0.763 83 L CB -1.017 41.107 42.059 0.110 0.000 0.908 83 L HN 0.285 nan 8.230 nan 0.000 0.437 84 T N -0.646 114.008 114.554 0.166 0.000 2.867 84 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 84 T C 1.911 176.707 174.700 0.160 0.000 1.057 84 T CA 1.230 63.402 62.100 0.120 0.000 1.136 84 T CB -0.024 68.848 68.868 0.006 0.000 0.874 84 T HN 0.277 nan 8.240 nan 0.000 0.466 85 K N 1.059 121.520 120.400 0.103 0.000 2.103 85 K HA 0.102 4.420 4.320 -0.002 0.000 0.204 85 K C 1.995 178.628 176.600 0.054 0.000 1.052 85 K CA 0.688 56.981 56.287 0.010 0.000 0.945 85 K CB -0.222 32.211 32.500 -0.112 0.000 0.722 85 K HN 0.281 nan 8.250 nan 0.000 0.443 86 L N 0.469 121.804 121.223 0.187 0.000 2.450 86 L HA -0.130 4.209 4.340 -0.002 0.000 0.224 86 L C 1.494 178.573 176.870 0.349 0.000 1.149 86 L CA 0.797 55.834 54.840 0.328 0.000 0.816 86 L CB -0.577 41.635 42.059 0.254 0.000 0.932 86 L HN 0.277 nan 8.230 nan 0.000 0.449 87 H N -0.578 118.575 119.070 0.139 0.000 2.561 87 H HA -0.123 4.432 4.556 -0.002 0.000 0.278 87 H C 2.326 177.652 175.328 -0.004 0.000 1.014 87 H CA 1.235 57.243 56.048 -0.066 0.000 1.211 87 H CB -0.233 29.505 29.762 -0.040 0.000 1.365 87 H HN 0.593 nan 8.280 nan 0.000 0.594 88 C N -1.480 117.909 119.300 0.148 0.000 2.419 88 C HA -0.104 4.355 4.460 -0.002 0.000 0.283 88 C C 2.306 177.411 174.990 0.192 0.000 1.373 88 C CA -0.279 58.804 59.018 0.107 0.000 1.781 88 C CB -1.105 26.569 27.740 -0.109 0.000 1.886 88 C HN 0.644 nan 8.230 nan 0.000 0.520 89 W N 1.625 123.004 121.300 0.131 0.000 2.678 89 W HA 0.094 4.753 4.660 -0.002 0.000 0.256 89 W C 2.086 178.642 176.519 0.063 0.000 1.280 89 W CA 0.876 58.365 57.345 0.240 0.000 1.345 89 W CB -0.423 29.161 29.460 0.207 0.000 1.118 89 W HN 0.390 nan 8.180 nan 0.000 0.629 90 S N 0.546 116.259 115.700 0.022 0.000 2.561 90 S HA 0.059 4.528 4.470 -0.002 0.000 0.225 90 S C 1.088 175.718 174.600 0.049 0.000 0.977 90 S CA 0.270 58.407 58.200 -0.106 0.000 0.926 90 S CB -0.257 62.754 63.200 -0.316 0.000 0.769 90 S HN 0.066 nan 8.310 nan 0.000 0.533 91 L N 3.201 124.508 121.223 0.140 0.000 2.533 91 L HA 0.100 4.439 4.340 -0.002 0.000 0.239 91 L C 1.683 178.641 176.870 0.147 0.000 1.376 91 L CA -0.149 54.800 54.840 0.181 0.000 1.240 91 L CB -0.986 41.265 42.059 0.319 0.000 1.487 91 L HN 0.308 nan 8.230 nan 0.000 0.419 92 T N -3.441 111.158 114.554 0.076 0.000 3.025 92 T HA -0.186 4.162 4.350 -0.002 0.000 0.270 92 T C 1.702 176.382 174.700 -0.033 0.000 1.126 92 T CA 0.635 62.763 62.100 0.046 0.000 1.105 92 T CB -0.086 68.810 68.868 0.048 0.000 0.884 92 T HN 0.600 nan 8.240 nan 0.000 0.522 93 Q N 0.200 119.917 119.800 -0.138 0.000 2.436 93 Q HA -0.014 4.324 4.340 -0.002 0.000 0.209 93 Q C -0.332 175.401 176.000 -0.444 0.000 0.965 93 Q CA 0.619 56.233 55.803 -0.314 0.000 0.910 93 Q CB -0.549 27.916 28.738 -0.456 0.000 0.980 93 Q HN 0.704 nan 8.270 nan 0.000 0.491 94 Y N 0.756 121.042 120.300 -0.024 0.000 2.429 94 Y HA 0.198 4.747 4.550 -0.002 0.000 0.342 94 Y C 1.448 177.307 175.900 -0.069 0.000 1.004 94 Y CA -0.301 57.764 58.100 -0.058 0.000 1.075 94 Y CB 2.071 40.487 38.460 -0.074 0.000 1.214 94 Y HN 0.057 nan 8.280 nan 0.000 0.455 95 S N 1.630 117.376 115.700 0.076 0.000 2.341 95 S HA 0.064 4.533 4.470 -0.002 0.000 0.216 95 S C 0.360 174.942 174.600 -0.030 0.000 1.034 95 S CA 0.317 58.528 58.200 0.018 0.000 0.964 95 S CB 0.092 63.295 63.200 0.004 0.000 0.882 95 S HN 0.578 nan 8.310 nan 0.000 0.469 96 K N -0.176 120.194 120.400 -0.051 0.000 2.270 96 K HA 0.653 4.972 4.320 -0.002 0.000 0.255 96 K C -1.826 174.690 176.600 -0.141 0.000 0.936 96 K CA -0.753 55.479 56.287 -0.093 0.000 0.809 96 K CB 1.801 34.322 32.500 0.035 0.000 1.131 96 K HN 0.420 nan 8.250 nan 0.000 0.427 97 C N 2.170 121.234 119.300 -0.394 0.000 3.090 97 C HA 0.551 5.009 4.460 -0.002 0.000 0.305 97 C C -1.122 173.631 174.990 -0.396 0.000 1.292 97 C CA -0.819 57.943 59.018 -0.426 0.000 1.482 97 C CB 1.824 29.142 27.740 -0.704 0.000 1.897 97 C HN 0.553 nan 8.230 nan 0.000 0.469 98 V N 2.428 122.166 119.914 -0.294 0.000 2.349 98 V HA 0.313 4.432 4.120 -0.002 0.000 0.284 98 V C -0.459 175.572 176.094 -0.106 0.000 1.014 98 V CA -0.240 61.899 62.300 -0.269 0.000 0.826 98 V CB 0.861 32.374 31.823 -0.516 0.000 1.009 98 V HN 0.725 nan 8.190 nan 0.000 0.431 99 F N 6.226 125.947 119.950 -0.381 0.000 2.429 99 F HA 0.651 5.176 4.527 -0.002 0.000 0.348 99 F C 0.104 175.615 175.800 -0.482 0.000 1.109 99 F CA 0.026 57.680 58.000 -0.577 0.000 1.232 99 F CB 0.767 38.987 39.000 -1.300 0.000 1.157 99 F HN 0.350 nan 8.300 nan 0.000 0.564 100 M N 4.845 123.724 119.600 -1.202 0.000 2.326 100 M HA 0.190 4.669 4.480 -0.002 0.000 0.292 100 M C -1.219 174.630 176.300 -0.752 0.000 1.081 100 M CA -0.938 53.960 55.300 -0.671 0.000 0.919 100 M CB 1.896 34.287 32.600 -0.348 0.000 1.634 100 M HN 0.463 nan 8.290 nan 0.000 0.451 101 D N 1.680 121.912 120.400 -0.280 0.000 2.443 101 D HA 0.170 4.809 4.640 -0.002 0.000 0.239 101 D C 0.947 177.267 176.300 0.033 0.000 1.136 101 D CA 0.451 54.443 54.000 -0.012 0.000 0.879 101 D CB 1.335 42.179 40.800 0.072 0.000 1.195 101 D HN 0.727 nan 8.370 nan 0.000 0.443 102 A N 2.892 125.805 122.820 0.155 0.000 2.125 102 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 102 A C 1.067 178.917 177.584 0.443 0.000 1.156 102 A CA 1.202 53.389 52.037 0.250 0.000 0.671 102 A CB -0.207 18.961 19.000 0.280 0.000 0.794 102 A HN 0.613 nan 8.150 nan 0.000 0.459 103 D N 0.223 120.935 120.400 0.519 0.000 2.561 103 D HA 0.067 4.706 4.640 -0.002 0.000 0.232 103 D C 0.256 176.890 176.300 0.557 0.000 1.198 103 D CA 0.542 54.890 54.000 0.580 0.000 0.826 103 D CB -0.833 40.275 40.800 0.513 0.000 0.992 103 D HN 0.337 nan 8.370 nan 0.000 0.490 104 T N -2.136 112.648 114.554 0.385 0.000 2.930 104 T HA 0.670 5.019 4.350 -0.002 0.000 0.290 104 T C -0.553 174.307 174.700 0.267 0.000 1.052 104 T CA -1.080 61.160 62.100 0.233 0.000 1.017 104 T CB 2.372 71.222 68.868 -0.030 0.000 1.137 104 T HN 0.107 nan 8.240 nan 0.000 0.511 105 L N 0.747 122.060 121.223 0.151 0.000 2.482 105 L HA 0.741 5.080 4.340 -0.002 0.000 0.263 105 L C -1.499 175.352 176.870 -0.033 0.000 0.957 105 L CA -0.755 54.168 54.840 0.139 0.000 0.836 105 L CB 2.175 44.447 42.059 0.354 0.000 1.324 105 L HN 0.663 nan 8.230 nan 0.000 0.406 106 V N 6.079 125.943 119.914 -0.084 0.000 2.465 106 V HA 0.348 4.467 4.120 -0.002 0.000 0.279 106 V C 0.720 176.667 176.094 -0.246 0.000 1.045 106 V CA -0.160 62.026 62.300 -0.190 0.000 0.938 106 V CB 1.459 33.142 31.823 -0.234 0.000 0.986 106 V HN 0.838 nan 8.190 nan 0.000 0.467 107 L N 3.730 124.744 121.223 -0.349 0.000 2.817 107 L HA 0.648 4.987 4.340 -0.002 0.000 0.248 107 L C 0.546 176.998 176.870 -0.696 0.000 1.133 107 L CA 0.334 54.945 54.840 -0.382 0.000 0.935 107 L CB 0.575 42.568 42.059 -0.110 0.000 1.266 107 L HN 0.730 nan 8.230 nan 0.000 0.535 108 A N -0.148 122.242 122.820 -0.716 0.000 2.612 108 A HA 0.386 4.705 4.320 -0.002 0.000 0.293 108 A C -1.192 176.232 177.584 -0.267 0.000 1.075 108 A CA -0.590 51.181 52.037 -0.443 0.000 0.680 108 A CB 0.818 19.699 19.000 -0.198 0.000 1.279 108 A HN 0.091 nan 8.150 nan 0.000 0.411 109 N N 0.226 118.906 118.700 -0.035 0.000 2.411 109 N HA 0.281 5.019 4.740 -0.002 0.000 0.261 109 N C 0.435 175.991 175.510 0.076 0.000 1.248 109 N CA 0.576 53.661 53.050 0.058 0.000 0.885 109 N CB 0.083 38.640 38.487 0.117 0.000 1.062 109 N HN 0.627 nan 8.380 nan 0.000 0.471 110 I N -0.731 119.921 120.570 0.138 0.000 3.569 110 I HA 0.382 4.551 4.170 -0.002 0.000 0.334 110 I C -0.185 176.144 176.117 0.353 0.000 1.570 110 I CA -0.496 60.959 61.300 0.258 0.000 1.082 110 I CB 0.595 38.747 38.000 0.253 0.000 1.323 110 I HN 0.311 nan 8.210 nan 0.000 0.489 111 D N 2.658 123.278 120.400 0.366 0.000 2.264 111 D HA -0.173 4.466 4.640 -0.002 0.000 0.208 111 D C 1.658 178.187 176.300 0.381 0.000 0.966 111 D CA 1.492 55.778 54.000 0.476 0.000 0.864 111 D CB 0.033 41.036 40.800 0.338 0.000 0.933 111 D HN 0.670 nan 8.370 nan 0.000 0.499 112 D N 0.213 120.752 120.400 0.232 0.000 2.378 112 D HA -0.136 4.503 4.640 -0.002 0.000 0.222 112 D C 1.960 178.285 176.300 0.041 0.000 0.980 112 D CA 0.123 54.212 54.000 0.148 0.000 0.907 112 D CB -0.662 40.218 40.800 0.134 0.000 0.899 112 D HN 0.258 nan 8.370 nan 0.000 0.527 113 L N -0.805 120.386 121.223 -0.053 0.000 2.362 113 L HA -0.032 4.307 4.340 -0.002 0.000 0.219 113 L C 1.591 178.268 176.870 -0.322 0.000 1.134 113 L CA 0.576 55.247 54.840 -0.283 0.000 0.807 113 L CB -0.398 41.430 42.059 -0.384 0.000 0.927 113 L HN -0.051 nan 8.230 nan 0.000 0.447 114 F N 0.023 119.919 119.950 -0.089 0.000 2.699 114 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 114 F C 2.119 177.875 175.800 -0.073 0.000 1.154 114 F CA 0.557 58.489 58.000 -0.114 0.000 1.457 114 F CB -0.140 38.776 39.000 -0.140 0.000 1.106 114 F HN 0.131 nan 8.300 nan 0.000 0.585 115 E N -0.267 119.974 120.200 0.068 0.000 2.371 115 E HA -0.015 4.334 4.350 -0.002 0.000 0.194 115 E C 0.798 177.405 176.600 0.012 0.000 1.012 115 E CA 0.050 56.475 56.400 0.042 0.000 0.860 115 E CB 0.246 29.965 29.700 0.032 0.000 0.811 115 E HN 0.151 nan 8.360 nan 0.000 0.502 116 R N 1.387 121.873 120.500 -0.024 0.000 2.577 116 R HA 0.281 4.619 4.340 -0.002 0.000 0.269 116 R C 0.396 176.698 176.300 0.004 0.000 1.084 116 R CA 0.061 56.148 56.100 -0.022 0.000 1.163 116 R CB 0.329 30.593 30.300 -0.060 0.000 1.100 116 R HN -0.017 nan 8.270 nan 0.000 0.547 117 E N 0.870 121.087 120.200 0.029 0.000 2.263 117 E HA 0.136 4.485 4.350 -0.002 0.000 0.264 117 E C -0.610 176.039 176.600 0.081 0.000 0.923 117 E CA -0.882 55.552 56.400 0.056 0.000 0.802 117 E CB 1.888 31.629 29.700 0.069 0.000 1.228 117 E HN 0.456 nan 8.360 nan 0.000 0.417 118 E N 1.829 122.103 120.200 0.123 0.000 2.480 118 E HA 0.037 4.385 4.350 -0.002 0.000 0.258 118 E C -0.974 175.740 176.600 0.190 0.000 0.984 118 E CA 0.061 56.569 56.400 0.180 0.000 0.930 118 E CB 0.331 30.223 29.700 0.320 0.000 0.936 118 E HN 0.276 nan 8.360 nan 0.000 0.466 119 L N 3.978 125.258 121.223 0.095 0.000 2.333 119 L HA 0.409 4.748 4.340 -0.002 0.000 0.280 119 L C -1.174 175.634 176.870 -0.103 0.000 1.004 119 L CA -0.322 54.440 54.840 -0.129 0.000 0.820 119 L CB 1.837 43.452 42.059 -0.740 0.000 1.247 119 L HN 0.404 nan 8.230 nan 0.000 0.416 120 S N 4.005 119.672 115.700 -0.054 0.000 2.437 120 S HA 0.921 5.389 4.470 -0.002 0.000 0.305 120 S C -0.430 174.133 174.600 -0.061 0.000 1.109 120 S CA -0.396 57.807 58.200 0.004 0.000 1.099 120 S CB 1.605 64.814 63.200 0.016 0.000 1.004 120 S HN 0.846 nan 8.310 nan 0.000 0.475 121 A N 1.949 124.734 122.820 -0.058 0.000 2.594 121 A HA 0.911 5.230 4.320 -0.002 0.000 0.291 121 A C -0.762 176.878 177.584 0.094 0.000 1.105 121 A CA -0.770 51.202 52.037 -0.107 0.000 0.694 121 A CB 0.956 19.647 19.000 -0.515 0.000 1.291 121 A HN 0.971 nan 8.150 nan 0.000 0.410 122 A N 0.896 123.802 122.820 0.143 0.000 2.279 122 A HA 0.836 5.155 4.320 -0.002 0.000 0.303 122 A C -2.706 175.022 177.584 0.240 0.000 1.108 122 A CA -1.748 50.458 52.037 0.282 0.000 0.830 122 A CB -0.084 19.105 19.000 0.315 0.000 1.106 122 A HN 0.500 nan 8.150 nan 0.000 0.493 123 P HA 0.098 nan 4.420 nan 0.000 0.269 123 P C -0.895 176.547 177.300 0.237 0.000 1.215 123 P CA -0.082 63.209 63.100 0.318 0.000 0.780 123 P CB 0.504 32.406 31.700 0.336 0.000 0.898 124 D N 2.285 122.784 120.400 0.164 0.000 2.233 124 D HA 0.266 4.904 4.640 -0.002 0.000 0.240 124 D C -2.457 173.928 176.300 0.141 0.000 1.074 124 D CA -2.285 51.816 54.000 0.168 0.000 0.838 124 D CB 0.821 41.692 40.800 0.118 0.000 1.124 124 D HN 0.080 nan 8.370 nan 0.000 0.475 125 P HA 0.232 nan 4.420 nan 0.000 0.271 125 P C 0.577 177.938 177.300 0.102 0.000 1.216 125 P CA 0.323 63.460 63.100 0.061 0.000 0.776 125 P CB 1.127 32.888 31.700 0.100 0.000 0.881 126 G N 1.141 109.987 108.800 0.076 0.000 2.956 126 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.210 126 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.210 126 G C -0.712 174.307 174.900 0.199 0.000 1.316 126 G CA -0.278 44.901 45.100 0.133 0.000 0.819 126 G HN 0.563 nan 8.290 nan 0.000 0.544 127 W N 2.362 123.689 121.300 0.044 0.000 2.481 127 W HA 0.548 5.207 4.660 -0.002 0.000 0.285 127 W C -2.497 174.070 176.519 0.080 0.000 1.017 127 W CA -1.444 55.934 57.345 0.054 0.000 1.499 127 W CB 1.530 31.024 29.460 0.057 0.000 1.381 127 W HN 0.158 nan 8.180 nan 0.000 0.390 128 P HA -0.121 nan 4.420 nan 0.000 0.228 128 P C 0.907 178.363 177.300 0.260 0.000 1.151 128 P CA 1.513 64.666 63.100 0.090 0.000 0.770 128 P CB 0.400 32.093 31.700 -0.012 0.000 0.786 129 D N -1.869 118.664 120.400 0.222 0.000 2.347 129 D HA -0.002 4.637 4.640 -0.002 0.000 0.213 129 D C 0.145 176.826 176.300 0.635 0.000 0.985 129 D CA 0.408 54.667 54.000 0.433 0.000 0.879 129 D CB -0.267 40.718 40.800 0.310 0.000 0.919 129 D HN 0.138 nan 8.370 nan 0.000 0.526 130 C N 1.245 120.847 119.300 0.504 0.000 2.358 130 C HA 0.488 4.947 4.460 -0.002 0.000 0.342 130 C C 0.214 175.132 174.990 -0.121 0.000 1.234 130 C CA -1.179 57.959 59.018 0.200 0.000 1.969 130 C CB -0.375 27.466 27.740 0.169 0.000 2.346 130 C HN 0.192 nan 8.230 nan 0.000 0.525 131 F N 1.595 121.180 119.950 -0.609 0.000 2.378 131 F HA 0.432 4.957 4.527 -0.003 0.000 0.325 131 F C 0.230 175.823 175.800 -0.345 0.000 1.097 131 F CA -0.935 56.506 58.000 -0.931 0.000 1.079 131 F CB 0.410 38.364 39.000 -1.742 0.000 1.240 131 F HN 0.542 nan 8.300 nan 0.000 0.519 132 N N 1.098 119.800 118.700 0.004 0.000 2.444 132 N HA 0.047 4.786 4.740 -0.002 0.000 0.271 132 N C 0.121 175.766 175.510 0.225 0.000 1.069 132 N CA 0.056 53.158 53.050 0.087 0.000 0.965 132 N CB 1.307 39.915 38.487 0.201 0.000 1.092 132 N HN 0.848 nan 8.380 nan 0.000 0.476 133 S N 1.790 117.586 115.700 0.161 0.000 2.840 133 S HA 0.126 4.594 4.470 -0.002 0.000 0.235 133 S C 1.270 176.152 174.600 0.471 0.000 0.968 133 S CA -0.293 58.108 58.200 0.335 0.000 1.026 133 S CB -0.013 63.252 63.200 0.109 0.000 0.788 133 S HN 0.624 nan 8.310 nan 0.000 0.487 134 G N 0.301 109.285 108.800 0.307 0.000 2.719 134 G HA2 0.358 4.317 3.960 -0.002 0.000 0.211 134 G HA3 0.358 4.317 3.960 -0.002 0.000 0.211 134 G C 0.017 174.923 174.900 0.011 0.000 1.140 134 G CA 0.018 45.166 45.100 0.080 0.000 0.790 134 G HN 0.491 nan 8.290 nan 0.000 0.529 135 V N 1.456 121.437 119.914 0.112 0.000 2.509 135 V HA 0.575 4.694 4.120 -0.002 0.000 0.289 135 V C -1.353 174.834 176.094 0.156 0.000 1.026 135 V CA -0.836 61.477 62.300 0.021 0.000 0.872 135 V CB 0.820 32.640 31.823 -0.006 0.000 1.017 135 V HN 0.325 nan 8.190 nan 0.000 0.436 136 F N 3.192 123.167 119.950 0.042 0.000 2.608 136 F HA 0.874 5.399 4.527 -0.002 0.000 0.309 136 F C -0.944 174.853 175.800 -0.004 0.000 1.103 136 F CA -1.366 56.613 58.000 -0.035 0.000 0.954 136 F CB 1.438 40.379 39.000 -0.098 0.000 1.267 136 F HN 0.092 nan 8.300 nan 0.000 0.444 137 V N 4.359 124.359 119.914 0.143 0.000 2.406 137 V HA 0.452 4.570 4.120 -0.002 0.000 0.272 137 V C -0.533 175.685 176.094 0.207 0.000 1.043 137 V CA -0.442 61.881 62.300 0.037 0.000 0.915 137 V CB 0.205 31.967 31.823 -0.101 0.000 0.988 137 V HN 0.906 nan 8.190 nan 0.000 0.466 138 Y N 2.009 122.295 120.300 -0.023 0.000 2.715 138 Y HA 0.731 5.280 4.550 -0.003 0.000 0.331 138 Y C -0.635 175.272 175.900 0.012 0.000 1.197 138 Y CA -1.329 56.783 58.100 0.021 0.000 1.079 138 Y CB 1.908 40.295 38.460 -0.122 0.000 1.298 138 Y HN 0.443 nan 8.280 nan 0.000 0.477 139 Q N 2.424 122.258 119.800 0.056 0.000 2.320 139 Q HA 0.471 4.810 4.340 -0.002 0.000 0.268 139 Q C -2.948 173.180 176.000 0.213 0.000 1.023 139 Q CA -2.373 53.434 55.803 0.006 0.000 0.744 139 Q CB 2.174 31.005 28.738 0.154 0.000 1.246 139 Q HN 0.454 nan 8.270 nan 0.000 0.462 140 P HA -0.003 nan 4.420 nan 0.000 0.264 140 P C -1.279 176.229 177.300 0.347 0.000 1.183 140 P CA 0.367 63.639 63.100 0.287 0.000 0.763 140 P CB 0.836 32.629 31.700 0.154 0.000 0.807 141 S N 1.788 117.755 115.700 0.446 0.000 2.583 141 S HA 0.139 4.608 4.470 -0.002 0.000 0.294 141 S C 0.633 175.405 174.600 0.286 0.000 1.121 141 S CA -0.733 57.652 58.200 0.308 0.000 0.910 141 S CB 0.388 63.768 63.200 0.300 0.000 1.102 141 S HN 0.016 nan 8.310 nan 0.000 0.451 142 V N 3.780 123.817 119.914 0.204 0.000 2.594 142 V HA -0.048 4.071 4.120 -0.002 0.000 0.253 142 V C 2.451 178.647 176.094 0.170 0.000 1.069 142 V CA 2.252 64.678 62.300 0.209 0.000 1.082 142 V CB -0.782 31.129 31.823 0.147 0.000 0.680 142 V HN 0.868 nan 8.190 nan 0.000 0.469 143 E N 1.126 121.398 120.200 0.121 0.000 2.016 143 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 143 E C 2.319 178.926 176.600 0.011 0.000 0.985 143 E CA 2.049 58.485 56.400 0.061 0.000 0.802 143 E CB -0.735 29.007 29.700 0.069 0.000 0.762 143 E HN 0.545 nan 8.360 nan 0.000 0.448 144 T N 0.377 114.951 114.554 0.032 0.000 2.699 144 T HA -0.227 4.121 4.350 -0.002 0.000 0.268 144 T C 1.575 176.058 174.700 -0.362 0.000 1.036 144 T CA 1.678 63.693 62.100 -0.140 0.000 1.147 144 T CB -0.698 68.135 68.868 -0.058 0.000 0.862 144 T HN 0.280 nan 8.240 nan 0.000 0.446 145 Y N 2.727 122.869 120.300 -0.262 0.000 2.145 145 Y HA -0.131 4.417 4.550 -0.002 0.000 0.286 145 Y C 2.245 177.997 175.900 -0.247 0.000 1.145 145 Y CA 1.113 59.065 58.100 -0.247 0.000 1.148 145 Y CB -0.670 37.766 38.460 -0.040 0.000 0.981 145 Y HN 0.137 nan 8.280 nan 0.000 0.507 146 N N 0.199 118.708 118.700 -0.319 0.000 2.309 146 N HA -0.172 4.567 4.740 -0.002 0.000 0.182 146 N C 1.792 177.132 175.510 -0.283 0.000 1.018 146 N CA 1.204 54.043 53.050 -0.351 0.000 0.876 146 N CB -0.237 38.159 38.487 -0.151 0.000 0.972 146 N HN 0.602 nan 8.380 nan 0.000 0.434 147 Q N 0.419 120.056 119.800 -0.271 0.000 2.123 147 Q HA 0.057 4.396 4.340 -0.002 0.000 0.199 147 Q C 2.144 177.917 176.000 -0.377 0.000 0.966 147 Q CA 0.605 56.290 55.803 -0.197 0.000 0.845 147 Q CB 0.144 28.818 28.738 -0.106 0.000 0.907 147 Q HN 0.324 nan 8.270 nan 0.000 0.439 148 L N -0.050 120.758 121.223 -0.691 0.000 2.093 148 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 148 L C 2.204 178.811 176.870 -0.438 0.000 1.085 148 L CA 0.375 54.783 54.840 -0.720 0.000 0.755 148 L CB -0.286 41.296 42.059 -0.794 0.000 0.904 148 L HN 0.273 nan 8.230 nan 0.000 0.435 149 L N -0.707 120.241 121.223 -0.458 0.000 2.131 149 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 149 L C 2.530 179.280 176.870 -0.201 0.000 1.092 149 L CA 1.777 56.400 54.840 -0.361 0.000 0.759 149 L CB -0.865 40.893 42.059 -0.502 0.000 0.903 149 L HN 0.329 nan 8.230 nan 0.000 0.435 150 H N -1.488 117.440 119.070 -0.236 0.000 2.307 150 H HA -0.083 4.472 4.556 -0.002 0.000 0.303 150 H C 2.101 177.363 175.328 -0.109 0.000 1.073 150 H CA 1.920 57.880 56.048 -0.146 0.000 1.338 150 H CB 0.256 29.950 29.762 -0.114 0.000 1.389 150 H HN 0.164 nan 8.280 nan 0.000 0.503 151 V N 1.775 121.498 119.914 -0.319 0.000 2.324 151 V HA -0.321 3.797 4.120 -0.002 0.000 0.250 151 V C 3.077 179.034 176.094 -0.229 0.000 1.060 151 V CA 1.746 63.885 62.300 -0.267 0.000 1.042 151 V CB -1.274 30.512 31.823 -0.061 0.000 0.650 151 V HN 0.611 nan 8.190 nan 0.000 0.450 152 A N -0.844 121.853 122.820 -0.205 0.000 1.908 152 A HA -0.254 4.064 4.320 -0.002 0.000 0.218 152 A C 2.558 180.052 177.584 -0.151 0.000 1.181 152 A CA 2.443 54.383 52.037 -0.161 0.000 0.627 152 A CB -0.762 18.143 19.000 -0.158 0.000 0.818 152 A HN 0.492 nan 8.150 nan 0.000 0.445 153 S N -1.026 114.570 115.700 -0.172 0.000 2.345 153 S HA -0.149 4.319 4.470 -0.002 0.000 0.219 153 S C 2.045 176.553 174.600 -0.152 0.000 1.031 153 S CA 1.623 59.741 58.200 -0.137 0.000 0.984 153 S CB -0.317 62.822 63.200 -0.101 0.000 0.874 153 S HN 0.603 nan 8.310 nan 0.000 0.451 154 E N 1.228 121.274 120.200 -0.256 0.000 2.012 154 E HA -0.192 4.157 4.350 -0.002 0.000 0.197 154 E C 2.091 178.606 176.600 -0.141 0.000 1.007 154 E CA 2.173 58.435 56.400 -0.230 0.000 0.816 154 E CB -0.184 29.265 29.700 -0.420 0.000 0.762 154 E HN 0.812 nan 8.360 nan 0.000 0.451 155 Q N -1.438 118.279 119.800 -0.139 0.000 2.217 155 Q HA 0.300 4.639 4.340 -0.002 0.000 0.217 155 Q C 1.027 176.991 176.000 -0.060 0.000 0.844 155 Q CA 0.206 55.962 55.803 -0.079 0.000 0.957 155 Q CB 1.048 29.751 28.738 -0.058 0.000 1.127 155 Q HN 0.263 nan 8.270 nan 0.000 0.503 156 G N 1.932 110.684 108.800 -0.080 0.000 2.552 156 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.265 156 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.265 156 G C -0.576 174.286 174.900 -0.064 0.000 1.234 156 G CA 0.020 45.077 45.100 -0.071 0.000 0.944 156 G HN 0.428 nan 8.290 nan 0.000 0.568 157 S N -0.751 114.905 115.700 -0.072 0.000 2.538 157 S HA 0.617 5.086 4.470 -0.002 0.000 0.288 157 S C 0.727 175.272 174.600 -0.092 0.000 1.108 157 S CA 0.461 58.589 58.200 -0.119 0.000 0.971 157 S CB 0.986 64.067 63.200 -0.199 0.000 1.041 157 S HN 1.614 nan 8.310 nan 0.000 0.483 158 F N 2.983 122.881 119.950 -0.086 0.000 2.699 158 F HA 0.249 4.775 4.527 -0.002 0.000 0.298 158 F C 1.169 176.910 175.800 -0.098 0.000 1.154 158 F CA 0.725 58.667 58.000 -0.096 0.000 1.457 158 F CB -0.055 38.876 39.000 -0.116 0.000 1.106 158 F HN 0.545 nan 8.300 nan 0.000 0.585 159 D N -0.998 119.142 120.400 -0.433 0.000 2.520 159 D HA 0.172 4.810 4.640 -0.002 0.000 0.223 159 D C 1.674 177.855 176.300 -0.198 0.000 1.186 159 D CA 0.375 54.189 54.000 -0.310 0.000 0.821 159 D CB -0.036 40.476 40.800 -0.479 0.000 1.072 159 D HN 0.327 nan 8.370 nan 0.000 0.518 160 G N -0.449 108.247 108.800 -0.173 0.000 2.155 160 G HA2 -0.056 3.902 3.960 -0.002 0.000 0.257 160 G HA3 -0.056 3.902 3.960 -0.002 0.000 0.257 160 G C 0.581 175.411 174.900 -0.116 0.000 0.983 160 G CA 0.326 45.357 45.100 -0.114 0.000 0.676 160 G HN 0.950 nan 8.290 nan 0.000 0.528 161 G N -0.879 107.824 108.800 -0.163 0.000 2.827 161 G HA2 0.633 4.591 3.960 -0.002 0.000 0.296 161 G HA3 0.633 4.591 3.960 -0.002 0.000 0.296 161 G C 0.327 175.130 174.900 -0.161 0.000 1.362 161 G CA 0.761 45.783 45.100 -0.131 0.000 0.809 161 G HN 0.520 nan 8.290 nan 0.000 0.522 162 D N -1.069 119.259 120.400 -0.119 0.000 2.144 162 D HA -0.194 4.445 4.640 -0.002 0.000 0.199 162 D C 1.913 178.112 176.300 -0.168 0.000 0.984 162 D CA 1.585 55.515 54.000 -0.117 0.000 0.834 162 D CB -0.060 40.700 40.800 -0.067 0.000 0.955 162 D HN 0.443 nan 8.370 nan 0.000 0.465 163 Q N 0.514 120.197 119.800 -0.195 0.000 2.096 163 Q HA -0.142 4.196 4.340 -0.002 0.000 0.204 163 Q C 2.266 178.004 176.000 -0.437 0.000 0.982 163 Q CA 1.996 57.627 55.803 -0.286 0.000 0.850 163 Q CB -0.513 28.081 28.738 -0.241 0.000 0.901 163 Q HN 0.466 nan 8.270 nan 0.000 0.422 164 G N 0.890 109.321 108.800 -0.614 0.000 2.421 164 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.216 164 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.216 164 G C 1.309 175.946 174.900 -0.439 0.000 1.171 164 G CA 0.811 45.236 45.100 -1.124 0.000 0.775 164 G HN 0.364 nan 8.290 nan 0.000 0.543 165 L N 0.540 121.602 121.223 -0.269 0.000 1.994 165 L HA 0.073 4.412 4.340 -0.002 0.000 0.208 165 L C 2.758 179.631 176.870 0.005 0.000 1.071 165 L CA 1.421 56.198 54.840 -0.105 0.000 0.745 165 L CB -0.423 41.564 42.059 -0.121 0.000 0.892 165 L HN 0.190 nan 8.230 nan 0.000 0.431 166 L N -0.624 120.599 121.223 -0.001 0.000 2.191 166 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 166 L C 2.247 179.358 176.870 0.402 0.000 1.103 166 L CA 0.953 55.928 54.840 0.224 0.000 0.769 166 L CB -0.745 41.392 42.059 0.130 0.000 0.908 166 L HN 0.446 nan 8.230 nan 0.000 0.438 167 N N -0.593 118.138 118.700 0.051 0.000 2.207 167 N HA -0.101 4.637 4.740 -0.002 0.000 0.182 167 N C 1.752 177.435 175.510 0.288 0.000 1.020 167 N CA 1.609 54.708 53.050 0.082 0.000 0.858 167 N CB 0.070 38.482 38.487 -0.126 0.000 0.991 167 N HN 0.258 nan 8.380 nan 0.000 0.427 168 T N 0.964 115.673 114.554 0.258 0.000 2.720 168 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 168 T C 1.627 176.419 174.700 0.153 0.000 1.037 168 T CA 0.932 63.152 62.100 0.200 0.000 1.144 168 T CB -0.380 68.594 68.868 0.177 0.000 0.864 168 T HN 0.202 nan 8.240 nan 0.000 0.444 169 F N 0.834 120.795 119.950 0.019 0.000 2.098 169 F HA 0.119 4.644 4.527 -0.002 0.000 0.294 169 F C 0.677 176.363 175.800 -0.190 0.000 1.107 169 F CA 0.976 58.879 58.000 -0.162 0.000 1.234 169 F CB -0.071 38.727 39.000 -0.337 0.000 1.002 169 F HN 0.061 nan 8.300 nan 0.000 0.472 170 F N 2.144 122.231 119.950 0.229 0.000 2.871 170 F HA 0.163 4.689 4.527 -0.002 0.000 0.317 170 F C 1.394 177.352 175.800 0.264 0.000 1.193 170 F CA -0.314 57.803 58.000 0.194 0.000 1.311 170 F CB -1.218 37.955 39.000 0.288 0.000 1.380 170 F HN 0.156 nan 8.300 nan 0.000 0.557 171 N N -0.835 118.013 118.700 0.246 0.000 2.609 171 N HA -0.164 4.574 4.740 -0.002 0.000 0.190 171 N C 1.456 177.116 175.510 0.250 0.000 1.157 171 N CA 0.866 54.063 53.050 0.244 0.000 0.918 171 N CB -0.118 38.438 38.487 0.115 0.000 0.978 171 N HN 0.370 nan 8.380 nan 0.000 0.448 172 S N -1.132 114.714 115.700 0.242 0.000 2.575 172 S HA -0.025 4.444 4.470 -0.002 0.000 0.215 172 S C 1.293 176.049 174.600 0.259 0.000 0.966 172 S CA -0.776 57.540 58.200 0.194 0.000 0.911 172 S CB -0.648 62.623 63.200 0.117 0.000 0.780 172 S HN 0.605 nan 8.310 nan 0.000 0.514 173 W N 2.735 124.168 121.300 0.222 0.000 2.342 173 W HA -0.094 4.564 4.660 -0.003 0.000 0.297 173 W C 2.250 178.964 176.519 0.325 0.000 1.213 173 W CA 1.604 59.085 57.345 0.227 0.000 1.251 173 W CB -0.467 29.116 29.460 0.205 0.000 1.136 173 W HN 0.374 nan 8.180 nan 0.000 0.526 174 A N -0.474 122.542 122.820 0.327 0.000 1.930 174 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 174 A C 1.934 179.515 177.584 -0.005 0.000 1.175 174 A CA 2.647 54.769 52.037 0.142 0.000 0.627 174 A CB -1.279 17.911 19.000 0.317 0.000 0.815 174 A HN 0.411 nan 8.150 nan 0.000 0.443 175 T N -4.890 109.673 114.554 0.014 0.000 2.985 175 T HA 0.219 4.567 4.350 -0.002 0.000 0.254 175 T C 0.375 175.033 174.700 -0.070 0.000 1.021 175 T CA 0.590 62.667 62.100 -0.038 0.000 0.957 175 T CB 0.097 68.968 68.868 0.005 0.000 1.047 175 T HN 0.156 nan 8.240 nan 0.000 0.511 176 T N 3.352 117.874 114.554 -0.054 0.000 2.786 176 T HA 0.515 4.863 4.350 -0.002 0.000 0.283 176 T C -1.197 173.455 174.700 -0.080 0.000 0.992 176 T CA -0.335 61.736 62.100 -0.049 0.000 0.954 176 T CB 1.209 70.082 68.868 0.008 0.000 0.934 176 T HN 0.348 nan 8.240 nan 0.000 0.440 177 D N 1.604 121.946 120.400 -0.097 0.000 6.013 177 D HA -0.160 4.478 4.640 -0.002 0.000 0.242 177 D C 0.380 176.581 176.300 -0.165 0.000 1.609 177 D CA 0.028 53.971 54.000 -0.094 0.000 1.473 177 D CB -0.205 40.579 40.800 -0.027 0.000 0.711 177 D HN 0.486 nan 8.370 nan 0.000 0.388 178 I N 3.999 124.447 120.570 -0.204 0.000 2.830 178 I HA -0.072 4.097 4.170 -0.002 0.000 0.263 178 I C 2.205 178.263 176.117 -0.098 0.000 1.230 178 I CA 0.893 62.028 61.300 -0.276 0.000 1.480 178 I CB -0.023 37.839 38.000 -0.231 0.000 1.095 178 I HN 0.366 nan 8.210 nan 0.000 0.455 179 R N 0.671 121.146 120.500 -0.041 0.000 2.189 179 R HA -0.061 4.277 4.340 -0.002 0.000 0.223 179 R C 1.763 178.096 176.300 0.055 0.000 1.092 179 R CA 0.811 56.916 56.100 0.008 0.000 0.989 179 R CB -0.433 29.870 30.300 0.005 0.000 0.876 179 R HN 0.437 nan 8.270 nan 0.000 0.457 180 K N -0.419 120.032 120.400 0.085 0.000 2.487 180 K HA 0.029 4.348 4.320 -0.002 0.000 0.192 180 K C 0.075 176.880 176.600 0.342 0.000 1.027 180 K CA 0.169 56.559 56.287 0.172 0.000 1.054 180 K CB 0.190 32.797 32.500 0.179 0.000 0.824 180 K HN 0.311 nan 8.250 nan 0.000 0.510 181 H N 1.500 120.616 119.070 0.077 0.000 2.872 181 H HA 0.153 4.707 4.556 -0.002 0.000 0.273 181 H C -0.170 175.275 175.328 0.195 0.000 1.205 181 H CA -0.437 55.736 56.048 0.209 0.000 1.342 181 H CB 0.353 30.096 29.762 -0.031 0.000 1.469 181 H HN -0.023 nan 8.280 nan 0.000 0.487 182 L N 5.714 127.108 121.223 0.286 0.000 2.456 182 L HA 0.111 4.449 4.340 -0.002 0.000 0.272 182 L C -1.919 175.101 176.870 0.250 0.000 1.189 182 L CA -1.833 53.093 54.840 0.142 0.000 0.846 182 L CB 0.177 42.270 42.059 0.055 0.000 1.111 182 L HN 0.348 nan 8.230 nan 0.000 0.475 183 P HA -0.046 nan 4.420 nan 0.000 0.269 183 P C 0.406 177.944 177.300 0.397 0.000 1.215 183 P CA 0.004 63.302 63.100 0.330 0.000 0.780 183 P CB 0.435 32.346 31.700 0.353 0.000 0.898 184 F N 3.271 123.324 119.950 0.172 0.000 2.154 184 F HA -0.213 4.312 4.527 -0.003 0.000 0.301 184 F C 1.806 177.677 175.800 0.119 0.000 1.087 184 F CA 1.021 59.109 58.000 0.147 0.000 1.274 184 F CB -0.131 38.939 39.000 0.117 0.000 1.009 184 F HN 0.252 nan 8.300 nan 0.000 0.485 185 I N -2.237 118.360 120.570 0.045 0.000 2.953 185 I HA -0.269 3.900 4.170 -0.002 0.000 0.271 185 I C 0.947 176.899 176.117 -0.275 0.000 1.286 185 I CA 1.225 62.425 61.300 -0.166 0.000 1.449 185 I CB -1.067 36.847 38.000 -0.143 0.000 1.086 185 I HN 0.131 nan 8.210 nan 0.000 0.483 186 Y N 1.193 121.441 120.300 -0.086 0.000 2.457 186 Y HA 0.243 4.792 4.550 -0.001 0.000 0.263 186 Y C 0.766 176.597 175.900 -0.114 0.000 1.164 186 Y CA -0.125 57.928 58.100 -0.079 0.000 1.274 186 Y CB 0.281 38.731 38.460 -0.017 0.000 1.097 186 Y HN 0.321 nan 8.280 nan 0.000 0.523 187 N N 0.516 119.167 118.700 -0.081 0.000 2.861 187 N HA 0.000 4.739 4.740 -0.002 0.000 0.203 187 N C -1.874 173.426 175.510 -0.350 0.000 1.339 187 N CA -0.162 52.822 53.050 -0.110 0.000 1.208 187 N CB -0.353 38.163 38.487 0.049 0.000 1.579 187 N HN 0.042 nan 8.380 nan 0.000 0.583 188 L N 1.649 122.547 121.223 -0.542 0.000 2.515 188 L HA 0.411 4.749 4.340 -0.002 0.000 0.281 188 L C -0.178 176.417 176.870 -0.459 0.000 1.131 188 L CA 0.304 54.657 54.840 -0.812 0.000 0.905 188 L CB -0.069 41.639 42.059 -0.584 0.000 1.246 188 L HN 0.209 nan 8.230 nan 0.000 0.463 189 S N 2.984 118.530 115.700 -0.257 0.000 2.429 189 S HA 0.014 4.482 4.470 -0.002 0.000 0.292 189 S C 1.578 176.109 174.600 -0.115 0.000 1.183 189 S CA 0.331 58.479 58.200 -0.086 0.000 1.088 189 S CB 0.351 63.611 63.200 0.100 0.000 1.018 189 S HN 0.892 nan 8.310 nan 0.000 0.511 190 S N 3.938 119.479 115.700 -0.265 0.000 2.428 190 S HA -0.206 4.263 4.470 -0.002 0.000 0.240 190 S C 1.431 175.956 174.600 -0.124 0.000 1.036 190 S CA 1.248 59.302 58.200 -0.242 0.000 1.009 190 S CB -0.635 62.374 63.200 -0.319 0.000 0.803 190 S HN 0.761 nan 8.310 nan 0.000 0.486 191 I N 1.468 121.996 120.570 -0.070 0.000 2.716 191 I HA -0.047 4.121 4.170 -0.002 0.000 0.259 191 I C 2.313 178.434 176.117 0.006 0.000 1.172 191 I CA 0.816 62.099 61.300 -0.028 0.000 1.478 191 I CB -0.466 37.535 38.000 0.001 0.000 1.104 191 I HN 0.295 nan 8.210 nan 0.000 0.439 192 S N 1.313 117.046 115.700 0.055 0.000 2.442 192 S HA -0.048 4.421 4.470 -0.002 0.000 0.236 192 S C 1.937 176.604 174.600 0.112 0.000 1.007 192 S CA 0.866 59.148 58.200 0.137 0.000 0.965 192 S CB -0.341 63.028 63.200 0.280 0.000 0.773 192 S HN 0.397 nan 8.310 nan 0.000 0.504 193 I N 0.035 120.573 120.570 -0.054 0.000 2.707 193 I HA -0.224 3.945 4.170 -0.002 0.000 0.266 193 I C 1.172 177.208 176.117 -0.135 0.000 1.215 193 I CA 1.441 62.559 61.300 -0.304 0.000 1.442 193 I CB -0.433 37.115 38.000 -0.753 0.000 1.108 193 I HN 0.337 nan 8.210 nan 0.000 0.464 194 Y N -0.308 119.989 120.300 -0.004 0.000 2.527 194 Y HA 0.111 4.658 4.550 -0.004 0.000 0.247 194 Y C 2.441 178.391 175.900 0.084 0.000 1.138 194 Y CA -0.318 57.801 58.100 0.031 0.000 1.228 194 Y CB -0.282 38.184 38.460 0.009 0.000 1.252 194 Y HN 0.119 nan 8.280 nan 0.000 0.531 195 S N -1.199 114.658 115.700 0.261 0.000 2.395 195 S HA -0.082 4.386 4.470 -0.002 0.000 0.225 195 S C 0.766 175.535 174.600 0.281 0.000 1.027 195 S CA 0.861 59.188 58.200 0.212 0.000 0.965 195 S CB -0.272 63.026 63.200 0.164 0.000 0.812 195 S HN 0.460 nan 8.310 nan 0.000 0.482 196 Y N 1.194 121.584 120.300 0.150 0.000 2.512 196 Y HA 0.378 4.928 4.550 -0.001 0.000 0.326 196 Y C 0.780 176.806 175.900 0.209 0.000 1.008 196 Y CA -0.951 57.237 58.100 0.146 0.000 1.139 196 Y CB 0.374 38.909 38.460 0.124 0.000 1.137 196 Y HN 0.122 nan 8.280 nan 0.000 0.630 197 L N 3.876 125.248 121.223 0.248 0.000 2.051 197 L HA -0.095 4.244 4.340 -0.002 0.000 0.214 197 L C -1.236 175.685 176.870 0.085 0.000 1.076 197 L CA 2.259 57.239 54.840 0.234 0.000 0.758 197 L CB -1.075 41.142 42.059 0.263 0.000 0.890 197 L HN 0.321 nan 8.230 nan 0.000 0.433 198 P HA -0.228 nan 4.420 nan 0.000 0.216 198 P C 1.557 178.681 177.300 -0.292 0.000 1.157 198 P CA 2.293 65.266 63.100 -0.212 0.000 0.880 198 P CB -0.231 31.298 31.700 -0.284 0.000 0.791 199 A N -1.747 120.770 122.820 -0.505 0.000 1.969 199 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 199 A C 2.055 179.691 177.584 0.086 0.000 1.169 199 A CA 1.137 53.066 52.037 -0.179 0.000 0.635 199 A CB -1.749 17.186 19.000 -0.109 0.000 0.810 199 A HN 0.171 nan 8.150 nan 0.000 0.445 200 F N 0.869 120.828 119.950 0.016 0.000 2.186 200 F HA -0.092 4.433 4.527 -0.004 0.000 0.299 200 F C 2.004 177.817 175.800 0.022 0.000 1.090 200 F CA 1.938 59.995 58.000 0.095 0.000 1.307 200 F CB -0.104 38.964 39.000 0.113 0.000 1.019 200 F HN 0.131 nan 8.300 nan 0.000 0.489 201 K N 0.121 120.464 120.400 -0.095 0.000 2.097 201 K HA -0.028 4.291 4.320 -0.002 0.000 0.205 201 K C 2.283 178.691 176.600 -0.321 0.000 1.050 201 K CA 1.073 57.243 56.287 -0.194 0.000 0.938 201 K CB -0.442 32.020 32.500 -0.063 0.000 0.718 201 K HN 0.322 nan 8.250 nan 0.000 0.442 202 A N 0.421 122.989 122.820 -0.420 0.000 1.897 202 A HA -0.039 4.280 4.320 -0.002 0.000 0.215 202 A C 1.476 178.520 177.584 -0.900 0.000 1.181 202 A CA 1.144 52.730 52.037 -0.751 0.000 0.620 202 A CB -0.239 18.099 19.000 -1.103 0.000 0.821 202 A HN 0.286 nan 8.150 nan 0.000 0.443 203 F N -1.814 118.063 119.950 -0.121 0.000 2.767 203 F HA 0.272 4.799 4.527 -0.000 0.000 0.323 203 F C 2.196 177.893 175.800 -0.172 0.000 1.091 203 F CA 0.021 57.964 58.000 -0.094 0.000 1.192 203 F CB -0.098 38.903 39.000 0.001 0.000 1.056 203 F HN 0.202 nan 8.300 nan 0.000 0.571 204 G N 0.655 109.287 108.800 -0.281 0.000 2.479 204 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.220 204 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.220 204 G C 1.798 176.507 174.900 -0.317 0.000 1.115 204 G CA 1.002 45.759 45.100 -0.572 0.000 0.757 204 G HN 0.400 nan 8.290 nan 0.000 0.560 205 A N 1.125 123.800 122.820 -0.243 0.000 1.968 205 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 205 A C 2.011 179.568 177.584 -0.046 0.000 1.169 205 A CA 1.445 53.411 52.037 -0.119 0.000 0.638 205 A CB -0.347 18.587 19.000 -0.110 0.000 0.812 205 A HN 0.427 nan 8.150 nan 0.000 0.446 206 N N 0.487 119.168 118.700 -0.032 0.000 2.521 206 N HA 0.249 4.988 4.740 -0.002 0.000 0.188 206 N C 0.475 175.943 175.510 -0.070 0.000 1.146 206 N CA 0.397 53.432 53.050 -0.025 0.000 0.893 206 N CB -0.191 38.308 38.487 0.019 0.000 0.975 206 N HN 0.477 nan 8.380 nan 0.000 0.451 207 A N 0.985 123.775 122.820 -0.049 0.000 2.561 207 A HA -0.060 4.259 4.320 -0.002 0.000 0.251 207 A C 0.977 178.463 177.584 -0.163 0.000 1.062 207 A CA 0.481 52.462 52.037 -0.093 0.000 0.761 207 A CB 0.241 19.253 19.000 0.021 0.000 0.986 207 A HN 0.309 nan 8.150 nan 0.000 0.510 208 K N 1.316 121.543 120.400 -0.288 0.000 2.335 208 K HA 0.281 4.599 4.320 -0.002 0.000 0.195 208 K C -0.553 175.871 176.600 -0.294 0.000 1.058 208 K CA 0.556 56.639 56.287 -0.339 0.000 0.988 208 K CB 0.653 32.808 32.500 -0.575 0.000 0.880 208 K HN 0.499 nan 8.250 nan 0.000 0.513 209 V N 1.780 121.521 119.914 -0.290 0.000 2.733 209 V HA 0.248 4.366 4.120 -0.002 0.000 0.306 209 V C -0.958 174.936 176.094 -0.333 0.000 1.084 209 V CA -1.021 61.127 62.300 -0.253 0.000 0.905 209 V CB 2.211 33.929 31.823 -0.174 0.000 1.010 209 V HN -0.225 nan 8.190 nan 0.000 0.424 210 V N 3.515 123.200 119.914 -0.382 0.000 2.417 210 V HA 0.455 4.574 4.120 -0.002 0.000 0.291 210 V C -0.278 175.544 176.094 -0.452 0.000 1.024 210 V CA -0.534 61.399 62.300 -0.611 0.000 0.861 210 V CB 1.450 32.681 31.823 -0.987 0.000 0.985 210 V HN 0.959 nan 8.190 nan 0.000 0.436 211 H N 4.481 123.235 119.070 -0.527 0.000 2.551 211 H HA 0.409 4.963 4.556 -0.003 0.000 0.321 211 H C -0.818 174.283 175.328 -0.379 0.000 1.028 211 H CA -0.987 54.878 56.048 -0.304 0.000 1.215 211 H CB 0.908 30.586 29.762 -0.140 0.000 1.414 211 H HN 0.608 nan 8.280 nan 0.000 0.480 212 F N 6.037 125.991 119.950 0.007 0.000 2.705 212 F HA 0.040 4.565 4.527 -0.003 0.000 0.355 212 F C 0.400 176.037 175.800 -0.273 0.000 1.172 212 F CA -0.458 57.444 58.000 -0.163 0.000 1.332 212 F CB -0.434 38.437 39.000 -0.216 0.000 1.621 212 F HN 0.419 nan 8.300 nan 0.000 0.605 213 L N 1.528 122.511 121.223 -0.400 0.000 2.529 213 L HA 0.431 4.770 4.340 -0.002 0.000 0.287 213 L C 0.718 177.490 176.870 -0.165 0.000 1.241 213 L CA 0.897 55.468 54.840 -0.448 0.000 0.857 213 L CB -0.226 41.560 42.059 -0.455 0.000 1.113 213 L HN 0.596 nan 8.230 nan 0.000 0.504 214 G N 2.857 111.593 108.800 -0.107 0.000 2.592 214 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.684 214 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.684 214 G C -0.106 174.759 174.900 -0.058 0.000 1.291 214 G CA 0.246 45.310 45.100 -0.059 0.000 0.891 214 G HN 0.968 nan 8.290 nan 0.000 0.544 215 Q N -0.590 119.176 119.800 -0.055 0.000 2.096 215 Q HA 0.037 4.376 4.340 -0.002 0.000 0.204 215 Q C 1.640 177.551 176.000 -0.149 0.000 0.982 215 Q CA 2.621 58.381 55.803 -0.072 0.000 0.850 215 Q CB -0.282 28.420 28.738 -0.059 0.000 0.901 215 Q HN 0.831 nan 8.270 nan 0.000 0.422 216 T N 2.288 116.733 114.554 -0.181 0.000 2.743 216 T HA 0.322 4.670 4.350 -0.002 0.000 0.293 216 T C -0.551 173.907 174.700 -0.404 0.000 0.945 216 T CA -0.778 61.132 62.100 -0.316 0.000 1.030 216 T CB 1.063 69.750 68.868 -0.303 0.000 0.912 216 T HN 0.001 nan 8.240 nan 0.000 0.483 217 K N 3.639 123.607 120.400 -0.719 0.000 2.139 217 K HA 0.357 4.676 4.320 -0.002 0.000 0.243 217 K C -1.917 173.964 176.600 -1.199 0.000 0.983 217 K CA -2.767 52.823 56.287 -1.161 0.000 0.890 217 K CB 0.776 32.023 32.500 -2.088 0.000 1.090 217 K HN 0.081 nan 8.250 nan 0.000 0.445 218 P HA -0.135 nan 4.420 nan 0.000 0.216 218 P C 0.641 177.428 177.300 -0.856 0.000 1.150 218 P CA 1.406 63.709 63.100 -1.329 0.000 0.837 218 P CB -0.050 29.973 31.700 -2.795 0.000 0.786 219 W N -2.070 118.696 121.300 -0.890 0.000 3.077 219 W HA 0.212 4.870 4.660 -0.002 0.000 0.245 219 W C 0.825 177.259 176.519 -0.142 0.000 1.316 219 W CA -0.080 56.986 57.345 -0.465 0.000 1.537 219 W CB -1.623 27.544 29.460 -0.488 0.000 1.131 219 W HN -0.164 nan 8.180 nan 0.000 0.695 220 N N -0.185 118.292 118.700 -0.370 0.000 2.336 220 N HA 0.044 4.782 4.740 -0.002 0.000 0.189 220 N C -0.639 174.706 175.510 -0.275 0.000 1.113 220 N CA 0.162 53.010 53.050 -0.337 0.000 0.858 220 N CB -0.223 37.919 38.487 -0.575 0.000 0.970 220 N HN 0.226 nan 8.380 nan 0.000 0.471 221 Y N -0.088 120.241 120.300 0.047 0.000 2.565 221 Y HA 0.423 4.973 4.550 -0.001 0.000 0.325 221 Y C 0.765 176.694 175.900 0.048 0.000 1.221 221 Y CA -0.799 57.331 58.100 0.051 0.000 1.316 221 Y CB 0.957 39.455 38.460 0.063 0.000 1.404 221 Y HN -0.269 nan 8.280 nan 0.000 0.527 222 T N -0.580 114.016 114.554 0.070 0.000 2.841 222 T HA 0.335 4.684 4.350 -0.002 0.000 0.283 222 T C -1.822 172.665 174.700 -0.355 0.000 1.000 222 T CA -0.715 61.305 62.100 -0.133 0.000 0.977 222 T CB 1.232 70.078 68.868 -0.038 0.000 0.979 222 T HN 0.414 nan 8.240 nan 0.000 0.446 223 Y N 1.852 121.685 120.300 -0.778 0.000 2.335 223 Y HA 0.402 4.950 4.550 -0.003 0.000 0.338 223 Y C -0.488 175.220 175.900 -0.319 0.000 0.977 223 Y CA -1.328 56.330 58.100 -0.736 0.000 1.114 223 Y CB 1.274 39.032 38.460 -1.171 0.000 1.182 223 Y HN 0.641 nan 8.280 nan 0.000 0.463 224 D N 4.306 124.376 120.400 -0.550 0.000 2.411 224 D HA 0.065 4.704 4.640 -0.002 0.000 0.225 224 D C 0.950 176.841 176.300 -0.682 0.000 1.156 224 D CA 0.275 54.012 54.000 -0.439 0.000 0.874 224 D CB 1.292 41.914 40.800 -0.297 0.000 1.034 224 D HN 0.867 nan 8.370 nan 0.000 0.502 225 T N 1.848 116.136 114.554 -0.444 0.000 2.759 225 T HA -0.258 4.091 4.350 -0.002 0.000 0.269 225 T C 1.747 176.310 174.700 -0.228 0.000 1.042 225 T CA 1.026 62.940 62.100 -0.309 0.000 1.140 225 T CB 0.150 68.982 68.868 -0.059 0.000 0.864 225 T HN 0.209 nan 8.240 nan 0.000 0.455 226 K N 2.013 122.302 120.400 -0.186 0.000 1.984 226 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 226 K C 2.546 179.067 176.600 -0.132 0.000 1.046 226 K CA 2.244 58.458 56.287 -0.122 0.000 0.934 226 K CB -1.167 31.276 32.500 -0.095 0.000 0.717 226 K HN 0.560 nan 8.250 nan 0.000 0.438 227 T N -1.333 113.118 114.554 -0.171 0.000 3.007 227 T HA 0.007 4.355 4.350 -0.002 0.000 0.270 227 T C 0.397 175.009 174.700 -0.147 0.000 1.107 227 T CA 0.745 62.761 62.100 -0.140 0.000 1.118 227 T CB -0.352 68.434 68.868 -0.136 0.000 0.889 227 T HN 0.372 nan 8.240 nan 0.000 0.506 228 K N 1.232 121.474 120.400 -0.264 0.000 3.117 228 K HA -0.145 4.173 4.320 -0.002 0.000 0.269 228 K C -0.432 176.164 176.600 -0.007 0.000 1.098 228 K CA 0.577 56.759 56.287 -0.176 0.000 0.785 228 K CB -1.955 30.563 32.500 0.029 0.000 1.242 228 K HN 0.815 nan 8.250 nan 0.000 0.491 229 S N -2.257 113.338 115.700 -0.174 0.000 2.550 229 S HA 0.570 5.039 4.470 -0.002 0.000 0.270 229 S C -0.046 174.562 174.600 0.013 0.000 1.145 229 S CA -1.089 57.151 58.200 0.066 0.000 0.852 229 S CB 2.112 65.314 63.200 0.003 0.000 1.119 229 S HN 0.021 nan 8.310 nan 0.000 0.465 230 V N 1.748 121.715 119.914 0.089 0.000 2.655 230 V HA 0.293 4.411 4.120 -0.002 0.000 0.300 230 V C 1.067 177.106 176.094 -0.092 0.000 1.044 230 V CA -0.353 61.915 62.300 -0.054 0.000 1.095 230 V CB -0.085 31.632 31.823 -0.176 0.000 0.952 230 V HN 0.918 nan 8.190 nan 0.000 0.485 231 R N 2.702 123.140 120.500 -0.103 0.000 2.316 231 R HA 0.241 4.580 4.340 -0.002 0.000 0.314 231 R C -0.151 176.143 176.300 -0.010 0.000 1.069 231 R CA 0.110 56.172 56.100 -0.064 0.000 0.959 231 R CB 0.476 30.737 30.300 -0.066 0.000 0.987 231 R HN 0.803 nan 8.270 nan 0.000 0.446 232 S N 4.073 119.765 115.700 -0.013 0.000 2.080 232 S HA 0.104 4.573 4.470 -0.002 0.000 0.162 232 S C -1.135 173.466 174.600 0.002 0.000 1.618 232 S CA -0.758 57.449 58.200 0.013 0.000 1.200 232 S CB 0.573 63.775 63.200 0.004 0.000 1.135 232 S HN 0.668 nan 8.310 nan 0.000 0.455 233 E N 0.352 120.555 120.200 0.004 0.000 2.221 233 E HA 0.862 5.211 4.350 -0.002 0.000 0.268 233 E C 0.787 177.384 176.600 -0.006 0.000 0.933 233 E CA -0.521 55.873 56.400 -0.010 0.000 0.809 233 E CB 0.823 30.515 29.700 -0.014 0.000 1.190 233 E HN 0.278 nan 8.360 nan 0.000 0.406 234 G N 1.427 110.204 108.800 -0.037 0.000 2.512 234 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.254 234 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.254 234 G C 0.215 175.049 174.900 -0.110 0.000 1.199 234 G CA 0.278 45.345 45.100 -0.055 0.000 0.941 234 G HN 0.804 nan 8.290 nan 0.000 0.569 235 H N 2.100 121.176 119.070 0.009 0.000 2.547 235 H HA 0.266 4.821 4.556 -0.002 0.000 0.274 235 H C 0.230 175.569 175.328 0.017 0.000 1.024 235 H CA 0.379 56.434 56.048 0.011 0.000 1.155 235 H CB -0.129 29.637 29.762 0.006 0.000 1.344 235 H HN 0.361 nan 8.280 nan 0.000 0.598 236 D N 2.025 122.480 120.400 0.091 0.000 2.493 236 D HA -0.003 4.636 4.640 -0.002 0.000 0.240 236 D C -1.376 174.973 176.300 0.081 0.000 1.142 236 D CA -0.770 53.283 54.000 0.088 0.000 0.872 236 D CB 0.422 41.274 40.800 0.087 0.000 1.173 236 D HN 0.260 nan 8.370 nan 0.000 0.467 243 Q N 0.149 119.888 119.800 -0.102 0.000 2.173 243 Q HA -0.188 4.151 4.340 -0.002 0.000 0.208 243 Q C 1.588 177.556 176.000 -0.054 0.000 0.989 243 Q CA 1.848 57.564 55.803 -0.143 0.000 0.872 243 Q CB -1.004 27.539 28.738 -0.324 0.000 0.909 243 Q HN 0.365 nan 8.270 nan 0.000 0.420 244 F N 0.786 120.819 119.950 0.139 0.000 2.163 244 F HA -0.015 4.513 4.527 0.001 0.000 0.297 244 F C 2.106 178.144 175.800 0.397 0.000 1.094 244 F CA 0.456 58.597 58.000 0.236 0.000 1.290 244 F CB -0.000 39.082 39.000 0.138 0.000 1.017 244 F HN -0.022 nan 8.300 nan 0.000 0.483 245 L N -0.063 121.439 121.223 0.466 0.000 2.191 245 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 245 L C 1.918 179.017 176.870 0.382 0.000 1.103 245 L CA 0.759 55.770 54.840 0.285 0.000 0.769 245 L CB -0.582 41.481 42.059 0.007 0.000 0.908 245 L HN 0.149 nan 8.230 nan 0.000 0.438 246 N N -0.515 118.368 118.700 0.306 0.000 2.171 246 N HA -0.100 4.638 4.740 -0.002 0.000 0.184 246 N C 1.907 177.585 175.510 0.280 0.000 1.021 246 N CA 1.046 54.273 53.050 0.294 0.000 0.854 246 N CB -0.317 38.304 38.487 0.223 0.000 0.994 246 N HN 0.075 nan 8.380 nan 0.000 0.426 247 V N -0.035 120.056 119.914 0.295 0.000 2.407 247 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 247 V C 1.996 178.238 176.094 0.246 0.000 1.055 247 V CA 1.292 63.749 62.300 0.263 0.000 1.049 247 V CB -0.589 31.423 31.823 0.316 0.000 0.662 247 V HN 0.388 nan 8.190 nan 0.000 0.455 248 W N -0.354 121.024 121.300 0.130 0.000 2.354 248 W HA -0.200 4.458 4.660 -0.004 0.000 0.315 248 W C 2.247 178.676 176.519 -0.149 0.000 1.206 248 W CA 1.605 58.932 57.345 -0.029 0.000 1.290 248 W CB -0.373 28.959 29.460 -0.213 0.000 1.152 248 W HN 0.258 nan 8.180 nan 0.000 0.489 249 W N 0.507 121.914 121.300 0.178 0.000 2.402 249 W HA -0.171 4.488 4.660 -0.002 0.000 0.286 249 W C 2.369 178.696 176.519 -0.320 0.000 1.221 249 W CA 1.484 58.716 57.345 -0.188 0.000 1.257 249 W CB -0.716 28.250 29.460 -0.822 0.000 1.120 249 W HN -0.111 nan 8.180 nan 0.000 0.551 250 D N 0.476 120.898 120.400 0.036 0.000 2.097 250 D HA -0.182 4.457 4.640 -0.002 0.000 0.195 250 D C 1.902 178.215 176.300 0.021 0.000 0.989 250 D CA 1.546 55.602 54.000 0.093 0.000 0.827 250 D CB -0.391 40.490 40.800 0.135 0.000 0.966 250 D HN 0.117 nan 8.370 nan 0.000 0.456 251 I N -0.242 120.294 120.570 -0.057 0.000 2.361 251 I HA -0.218 3.950 4.170 -0.002 0.000 0.251 251 I C 2.149 178.157 176.117 -0.181 0.000 1.133 251 I CA 0.498 61.719 61.300 -0.133 0.000 1.413 251 I CB -0.262 37.628 38.000 -0.183 0.000 1.073 251 I HN -0.001 nan 8.210 nan 0.000 0.424 252 F N 1.593 121.274 119.950 -0.448 0.000 2.128 252 F HA -0.186 4.339 4.527 -0.003 0.000 0.295 252 F C 2.571 178.284 175.800 -0.145 0.000 1.100 252 F CA 1.794 59.526 58.000 -0.446 0.000 1.260 252 F CB -0.582 37.984 39.000 -0.724 0.000 1.009 252 F HN -0.096 nan 8.300 nan 0.000 0.476 253 T N -0.747 113.810 114.554 0.004 0.000 2.821 253 T HA -0.129 4.219 4.350 -0.002 0.000 0.267 253 T C 1.829 176.508 174.700 -0.036 0.000 1.046 253 T CA 1.986 64.113 62.100 0.045 0.000 1.139 253 T CB -0.412 68.647 68.868 0.319 0.000 0.871 253 T HN 0.282 nan 8.240 nan 0.000 0.454 254 T N 1.221 115.756 114.554 -0.032 0.000 2.852 254 T HA 0.032 4.380 4.350 -0.002 0.000 0.256 254 T C 2.388 177.031 174.700 -0.095 0.000 1.038 254 T CA 1.032 63.107 62.100 -0.042 0.000 1.141 254 T CB -0.135 68.724 68.868 -0.015 0.000 0.869 254 T HN 0.278 nan 8.240 nan 0.000 0.439 255 S N 0.665 116.285 115.700 -0.132 0.000 2.427 255 S HA 0.096 4.565 4.470 -0.002 0.000 0.224 255 S C 2.261 176.745 174.600 -0.194 0.000 1.047 255 S CA 0.246 58.358 58.200 -0.146 0.000 0.953 255 S CB -0.105 63.013 63.200 -0.137 0.000 0.824 255 S HN 0.206 nan 8.310 nan 0.000 0.502 256 V N 1.612 121.348 119.914 -0.296 0.000 2.446 256 V HA -0.016 4.103 4.120 -0.002 0.000 0.244 256 V C 2.298 178.128 176.094 -0.441 0.000 1.039 256 V CA 0.912 62.988 62.300 -0.373 0.000 1.045 256 V CB -0.620 30.957 31.823 -0.409 0.000 0.681 256 V HN 0.288 nan 8.190 nan 0.000 0.459 257 V N 0.580 120.153 119.914 -0.569 0.000 2.332 257 V HA -0.166 3.952 4.120 -0.002 0.000 0.248 257 V C 0.228 176.206 176.094 -0.193 0.000 1.055 257 V CA 2.473 64.537 62.300 -0.393 0.000 1.038 257 V CB -1.904 29.736 31.823 -0.305 0.000 0.651 257 V HN 0.503 nan 8.190 nan 0.000 0.450 258 P HA -0.177 nan 4.420 nan 0.000 0.215 258 P C 1.943 179.193 177.300 -0.083 0.000 1.157 258 P CA 1.325 64.369 63.100 -0.094 0.000 0.874 258 P CB -0.073 31.576 31.700 -0.084 0.000 0.790 259 L N -1.306 119.857 121.223 -0.099 0.000 2.017 259 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 259 L C 1.018 177.850 176.870 -0.064 0.000 1.073 259 L CA 1.280 56.075 54.840 -0.075 0.000 0.745 259 L CB -1.057 40.953 42.059 -0.082 0.000 0.894 259 L HN -0.152 nan 8.230 nan 0.000 0.432 260 L N 0.872 122.043 121.223 -0.087 0.000 2.506 260 L HA -0.027 4.312 4.340 -0.002 0.000 0.281 260 L C 0.637 177.489 176.870 -0.030 0.000 1.228 260 L CA 0.152 54.958 54.840 -0.057 0.000 0.850 260 L CB 0.164 42.178 42.059 -0.075 0.000 1.110 260 L HN 0.515 nan 8.230 nan 0.000 0.496 261 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 261 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 261 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 261 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481