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_B 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 0.000 176.259 176.300 -0.068 0.000 1.140 0 M CA 0.000 55.250 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 -2.154 112.385 114.554 -0.025 0.000 3.439 1 T HA 0.112 4.461 4.350 -0.003 0.000 0.251 1 T C 0.848 175.583 174.700 0.059 0.000 1.108 1 T CA 0.609 62.723 62.100 0.024 0.000 0.982 1 T CB -0.583 68.294 68.868 0.016 0.000 1.024 1 T HN 0.645 nan 8.240 nan 0.000 0.573 2 D N -0.145 120.270 120.400 0.025 0.000 2.454 2 D HA 0.017 4.655 4.640 -0.003 0.000 0.214 2 D C 0.415 176.768 176.300 0.089 0.000 1.088 2 D CA -0.141 53.892 54.000 0.055 0.000 0.855 2 D CB 0.204 40.997 40.800 -0.011 0.000 1.025 2 D HN 0.351 nan 8.370 nan 0.000 0.502 3 Q N 0.372 120.122 119.800 -0.083 0.000 2.333 3 Q HA 0.715 5.054 4.340 -0.003 0.000 0.267 3 Q C -1.089 174.659 176.000 -0.420 0.000 1.012 3 Q CA -0.738 54.878 55.803 -0.312 0.000 0.824 3 Q CB 2.690 31.014 28.738 -0.690 0.000 1.290 3 Q HN 0.243 nan 8.270 nan 0.000 0.449 4 A N 2.031 124.577 122.820 -0.458 0.000 2.569 4 A HA 0.798 5.117 4.320 -0.003 0.000 0.290 4 A C -1.757 175.647 177.584 -0.300 0.000 1.136 4 A CA -0.607 51.156 52.037 -0.457 0.000 0.710 4 A CB 1.096 19.545 19.000 -0.918 0.000 1.303 4 A HN 0.625 nan 8.150 nan 0.000 0.413 5 F N 0.531 120.447 119.950 -0.056 0.000 2.415 5 F HA 0.551 5.076 4.527 -0.003 0.000 0.348 5 F C 0.068 175.802 175.800 -0.109 0.000 1.119 5 F CA -0.255 57.718 58.000 -0.045 0.000 1.069 5 F CB 2.115 41.107 39.000 -0.013 0.000 1.124 5 F HN 0.285 nan 8.300 nan 0.000 0.472 6 V N 2.593 122.503 119.914 -0.006 0.000 2.555 6 V HA 0.649 4.767 4.120 -0.003 0.000 0.302 6 V C -0.113 175.726 176.094 -0.424 0.000 1.038 6 V CA -0.495 61.757 62.300 -0.081 0.000 0.887 6 V CB 1.881 33.747 31.823 0.071 0.000 0.991 6 V HN 0.837 nan 8.190 nan 0.000 0.434 7 T N 3.394 117.737 114.554 -0.351 0.000 2.716 7 T HA 0.848 5.197 4.350 -0.003 0.000 0.286 7 T C -1.818 172.781 174.700 -0.170 0.000 1.052 7 T CA -0.447 61.334 62.100 -0.532 0.000 1.024 7 T CB 1.695 70.375 68.868 -0.314 0.000 1.349 7 T HN 0.638 nan 8.240 nan 0.000 0.525 8 L N 1.069 122.261 121.223 -0.052 0.000 2.465 8 L HA 0.868 5.206 4.340 -0.003 0.000 0.257 8 L C -1.283 175.583 176.870 -0.006 0.000 0.988 8 L CA -0.014 54.852 54.840 0.044 0.000 0.827 8 L CB 2.411 44.600 42.059 0.216 0.000 1.397 8 L HN 0.745 nan 8.230 nan 0.000 0.410 9 T N 0.430 114.960 114.554 -0.041 0.000 3.395 9 T HA 0.367 4.716 4.350 -0.003 0.000 0.330 9 T C 0.190 174.865 174.700 -0.042 0.000 1.076 9 T CA 0.261 62.343 62.100 -0.030 0.000 1.070 9 T CB 0.800 69.654 68.868 -0.023 0.000 1.119 9 T HN 0.967 nan 8.240 nan 0.000 0.462 10 T N 1.452 115.978 114.554 -0.046 0.000 3.069 10 T HA 0.332 4.680 4.350 -0.003 0.000 0.252 10 T C 0.481 175.182 174.700 0.002 0.000 1.053 10 T CA 0.160 62.240 62.100 -0.032 0.000 0.964 10 T CB -0.419 68.422 68.868 -0.045 0.000 1.005 10 T HN 0.772 nan 8.240 nan 0.000 0.532 11 N N -0.718 118.000 118.700 0.031 0.000 3.243 11 N HA 0.333 5.072 4.740 -0.003 0.000 0.280 11 N C -0.504 175.008 175.510 0.002 0.000 1.545 11 N CA -0.714 52.358 53.050 0.036 0.000 0.854 11 N CB 0.228 38.763 38.487 0.079 0.000 1.612 11 N HN -0.256 nan 8.380 nan 0.000 0.577 12 D N -0.473 119.914 120.400 -0.021 0.000 2.224 12 D HA 0.037 4.675 4.640 -0.003 0.000 0.205 12 D C 1.647 177.833 176.300 -0.190 0.000 0.965 12 D CA 1.438 55.397 54.000 -0.069 0.000 0.852 12 D CB -0.425 40.354 40.800 -0.035 0.000 0.947 12 D HN 0.618 nan 8.370 nan 0.000 0.494 13 A N 0.633 123.319 122.820 -0.223 0.000 1.835 13 A HA -0.215 4.103 4.320 -0.003 0.000 0.215 13 A C 1.969 178.863 177.584 -1.151 0.000 1.199 13 A CA 1.195 52.869 52.037 -0.606 0.000 0.615 13 A CB -1.315 17.521 19.000 -0.273 0.000 0.838 13 A HN 0.222 nan 8.150 nan 0.000 0.444 14 Y N 0.145 120.077 120.300 -0.614 0.000 2.483 14 Y HA -0.024 4.525 4.550 -0.003 0.000 0.291 14 Y C 2.763 178.393 175.900 -0.450 0.000 1.143 14 Y CA 0.597 58.357 58.100 -0.568 0.000 1.289 14 Y CB -0.461 37.932 38.460 -0.111 0.000 0.983 14 Y HN 0.353 nan 8.280 nan 0.000 0.556 15 A N 0.338 123.023 122.820 -0.226 0.000 1.933 15 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 15 A C 2.181 179.675 177.584 -0.151 0.000 1.175 15 A CA 1.723 53.679 52.037 -0.136 0.000 0.628 15 A CB -0.442 18.504 19.000 -0.090 0.000 0.814 15 A HN 0.396 nan 8.150 nan 0.000 0.444 16 K N -0.688 119.531 120.400 -0.301 0.000 2.009 16 K HA -0.113 4.206 4.320 -0.003 0.000 0.210 16 K C 2.165 178.697 176.600 -0.112 0.000 1.049 16 K CA 1.296 57.470 56.287 -0.187 0.000 0.929 16 K CB -0.585 31.689 32.500 -0.375 0.000 0.714 16 K HN 0.455 nan 8.250 nan 0.000 0.440 17 G N 1.034 109.664 108.800 -0.283 0.000 2.446 17 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.217 17 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.217 17 G C 1.631 176.632 174.900 0.169 0.000 1.168 17 G CA 1.124 46.331 45.100 0.178 0.000 0.771 17 G HN 0.382 nan 8.290 nan 0.000 0.551 18 A N 0.507 123.376 122.820 0.081 0.000 1.902 18 A HA 0.085 4.403 4.320 -0.003 0.000 0.217 18 A C 2.458 180.194 177.584 0.255 0.000 1.181 18 A CA 1.332 53.464 52.037 0.157 0.000 0.623 18 A CB -0.427 18.596 19.000 0.039 0.000 0.818 18 A HN 0.361 nan 8.150 nan 0.000 0.443 19 L N -0.571 120.748 121.223 0.159 0.000 2.046 19 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 19 L C 2.523 179.378 176.870 -0.025 0.000 1.077 19 L CA 1.133 56.038 54.840 0.108 0.000 0.747 19 L CB -0.498 41.605 42.059 0.075 0.000 0.896 19 L HN 0.265 nan 8.230 nan 0.000 0.432 20 V N -0.330 119.530 119.914 -0.091 0.000 2.358 20 V HA -0.266 3.853 4.120 -0.003 0.000 0.246 20 V C 2.311 178.309 176.094 -0.159 0.000 1.047 20 V CA 1.442 63.573 62.300 -0.281 0.000 1.035 20 V CB -0.321 31.037 31.823 -0.774 0.000 0.658 20 V HN 0.306 nan 8.190 nan 0.000 0.452 21 L N 1.443 122.653 121.223 -0.022 0.000 1.976 21 L HA -0.033 4.305 4.340 -0.003 0.000 0.209 21 L C 2.415 179.221 176.870 -0.107 0.000 1.071 21 L CA 2.607 57.442 54.840 -0.008 0.000 0.746 21 L CB -1.464 40.642 42.059 0.077 0.000 0.890 21 L HN 0.268 nan 8.230 nan 0.000 0.432 22 G N -1.371 107.350 108.800 -0.131 0.000 2.476 22 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.218 22 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.218 22 G C 1.566 176.266 174.900 -0.334 0.000 1.164 22 G CA 1.122 45.953 45.100 -0.448 0.000 0.768 22 G HN 0.516 nan 8.290 nan 0.000 0.560 23 S N 0.831 116.389 115.700 -0.237 0.000 2.383 23 S HA -0.174 4.294 4.470 -0.003 0.000 0.229 23 S C 2.713 177.226 174.600 -0.144 0.000 1.030 23 S CA 1.793 59.881 58.200 -0.188 0.000 1.002 23 S CB -0.350 62.749 63.200 -0.168 0.000 0.829 23 S HN 0.694 nan 8.310 nan 0.000 0.467 24 S N 1.381 117.011 115.700 -0.117 0.000 2.453 24 S HA 0.128 4.596 4.470 -0.003 0.000 0.231 24 S C 1.747 176.340 174.600 -0.011 0.000 1.005 24 S CA 0.390 58.577 58.200 -0.022 0.000 0.949 24 S CB -0.484 62.713 63.200 -0.005 0.000 0.774 24 S HN 0.407 nan 8.310 nan 0.000 0.510 25 L N 0.602 121.738 121.223 -0.145 0.000 2.109 25 L HA 0.046 4.384 4.340 -0.003 0.000 0.207 25 L C 2.783 179.581 176.870 -0.120 0.000 1.086 25 L CA 1.213 55.929 54.840 -0.208 0.000 0.760 25 L CB -0.269 41.570 42.059 -0.366 0.000 0.910 25 L HN 0.299 nan 8.230 nan 0.000 0.437 26 K N -0.467 119.852 120.400 -0.135 0.000 2.062 26 K HA -0.186 4.132 4.320 -0.003 0.000 0.205 26 K C 2.082 178.622 176.600 -0.100 0.000 1.051 26 K CA 0.985 57.206 56.287 -0.111 0.000 0.941 26 K CB -0.082 32.336 32.500 -0.137 0.000 0.719 26 K HN 0.212 nan 8.250 nan 0.000 0.440 27 Q N 0.100 119.828 119.800 -0.120 0.000 2.297 27 Q HA -0.169 4.169 4.340 -0.003 0.000 0.208 27 Q C 0.309 176.095 176.000 -0.357 0.000 0.981 27 Q CA 1.421 57.101 55.803 -0.206 0.000 0.876 27 Q CB 0.066 28.683 28.738 -0.202 0.000 0.921 27 Q HN 0.409 nan 8.270 nan 0.000 0.446 28 H N -0.483 118.549 119.070 -0.065 0.000 2.472 28 H HA 0.283 4.837 4.556 -0.003 0.000 0.287 28 H C -0.718 174.595 175.328 -0.025 0.000 1.112 28 H CA -0.340 55.683 56.048 -0.042 0.000 1.021 28 H CB 0.413 30.146 29.762 -0.047 0.000 1.635 28 H HN 0.020 nan 8.280 nan 0.000 0.559 29 R N 0.594 121.097 120.500 0.004 0.000 3.092 29 R HA -0.164 4.174 4.340 -0.003 0.000 0.245 29 R C -0.207 176.122 176.300 0.048 0.000 0.881 29 R CA 0.754 56.861 56.100 0.011 0.000 0.614 29 R CB -2.178 28.126 30.300 0.007 0.000 1.128 29 R HN 0.395 nan 8.270 nan 0.000 0.483 30 T N -0.677 113.908 114.554 0.053 0.000 2.869 30 T HA 0.237 4.585 4.350 -0.003 0.000 0.295 30 T C 1.451 176.196 174.700 0.076 0.000 0.987 30 T CA 0.217 62.387 62.100 0.116 0.000 1.109 30 T CB 0.923 69.899 68.868 0.180 0.000 0.932 30 T HN 0.439 nan 8.240 nan 0.000 0.518 31 S N 4.628 120.368 115.700 0.066 0.000 2.548 31 S HA 0.241 4.709 4.470 -0.003 0.000 0.215 31 S C 0.873 175.448 174.600 -0.042 0.000 0.976 31 S CA -0.553 57.649 58.200 0.003 0.000 0.908 31 S CB 0.107 63.299 63.200 -0.013 0.000 0.781 31 S HN 0.586 nan 8.310 nan 0.000 0.519 32 R N 1.513 121.990 120.500 -0.038 0.000 2.541 32 R HA 0.498 4.836 4.340 -0.003 0.000 0.254 32 R C 0.382 176.670 176.300 -0.020 0.000 1.130 32 R CA -0.651 55.360 56.100 -0.147 0.000 1.152 32 R CB 0.186 30.249 30.300 -0.394 0.000 1.222 32 R HN 0.224 nan 8.270 nan 0.000 0.579 33 R N 0.404 120.870 120.500 -0.056 0.000 2.580 33 R HA 0.450 4.789 4.340 -0.003 0.000 0.267 33 R C -0.095 176.239 176.300 0.055 0.000 1.125 33 R CA -0.561 55.543 56.100 0.007 0.000 1.188 33 R CB 0.158 30.477 30.300 0.031 0.000 1.155 33 R HN 0.397 nan 8.270 nan 0.000 0.586 34 L N 0.931 122.204 121.223 0.083 0.000 2.372 34 L HA 0.541 4.879 4.340 -0.003 0.000 0.273 34 L C -0.457 176.611 176.870 0.329 0.000 0.989 34 L CA -0.765 54.175 54.840 0.168 0.000 0.841 34 L CB 1.928 43.953 42.059 -0.057 0.000 1.225 34 L HN 0.603 nan 8.230 nan 0.000 0.414 35 A N 3.225 126.212 122.820 0.277 0.000 2.374 35 A HA 0.858 5.176 4.320 -0.003 0.000 0.317 35 A C -1.288 176.295 177.584 -0.002 0.000 1.094 35 A CA -0.641 51.504 52.037 0.180 0.000 0.765 35 A CB 2.339 21.366 19.000 0.045 0.000 1.268 35 A HN 0.414 nan 8.150 nan 0.000 0.438 36 V N 3.594 123.381 119.914 -0.211 0.000 2.686 36 V HA 0.551 4.669 4.120 -0.003 0.000 0.306 36 V C -1.168 174.800 176.094 -0.211 0.000 1.065 36 V CA -0.623 61.413 62.300 -0.440 0.000 0.894 36 V CB 1.560 32.680 31.823 -1.172 0.000 1.004 36 V HN 0.803 nan 8.190 nan 0.000 0.424 37 L N 6.710 127.862 121.223 -0.118 0.000 2.305 37 L HA 0.729 5.068 4.340 -0.003 0.000 0.281 37 L C 0.534 177.352 176.870 -0.087 0.000 1.085 37 L CA 0.023 54.830 54.840 -0.055 0.000 0.813 37 L CB 1.583 43.655 42.059 0.022 0.000 1.157 37 L HN 0.857 nan 8.230 nan 0.000 0.436 38 T N -1.432 113.073 114.554 -0.083 0.000 2.864 38 T HA 0.773 5.121 4.350 -0.003 0.000 0.289 38 T C -0.197 174.464 174.700 -0.064 0.000 1.082 38 T CA -0.624 61.430 62.100 -0.077 0.000 1.009 38 T CB 2.119 70.939 68.868 -0.080 0.000 1.234 38 T HN 0.615 nan 8.240 nan 0.000 0.526 39 T N -2.360 112.163 114.554 -0.052 0.000 2.926 39 T HA 0.613 4.962 4.350 -0.003 0.000 0.289 39 T C -2.330 172.350 174.700 -0.033 0.000 1.054 39 T CA -2.059 60.014 62.100 -0.046 0.000 1.015 39 T CB 1.284 70.128 68.868 -0.040 0.000 1.167 39 T HN 0.305 nan 8.240 nan 0.000 0.526 40 P HA -0.005 nan 4.420 nan 0.000 0.228 40 P C 1.348 178.641 177.300 -0.012 0.000 1.151 40 P CA 0.638 63.727 63.100 -0.019 0.000 0.770 40 P CB 0.118 31.807 31.700 -0.018 0.000 0.786 41 Q N -0.258 119.535 119.800 -0.011 0.000 2.378 41 Q HA -0.010 4.328 4.340 -0.003 0.000 0.205 41 Q C 0.075 176.072 176.000 -0.003 0.000 0.954 41 Q CA 0.425 56.226 55.803 -0.003 0.000 0.901 41 Q CB 0.046 28.785 28.738 0.001 0.000 0.981 41 Q HN 0.069 nan 8.270 nan 0.000 0.483 42 V N 2.614 122.522 119.914 -0.011 0.000 2.508 42 V HA -0.002 4.116 4.120 -0.003 0.000 0.281 42 V C 0.544 176.633 176.094 -0.009 0.000 1.041 42 V CA -0.089 62.203 62.300 -0.013 0.000 1.016 42 V CB 1.028 32.836 31.823 -0.025 0.000 0.984 42 V HN 0.346 nan 8.190 nan 0.000 0.478 43 S N 2.699 118.396 115.700 -0.005 0.000 2.576 43 S HA 0.002 4.470 4.470 -0.003 0.000 0.272 43 S C 0.886 175.485 174.600 -0.002 0.000 1.352 43 S CA -0.067 58.133 58.200 -0.001 0.000 1.021 43 S CB 0.599 63.801 63.200 0.004 0.000 0.887 43 S HN 0.757 nan 8.310 nan 0.000 0.542 44 D N 1.009 121.410 120.400 0.001 0.000 2.219 44 D HA -0.006 4.633 4.640 -0.003 0.000 0.205 44 D C 1.756 178.058 176.300 0.003 0.000 0.970 44 D CA 1.475 55.476 54.000 0.001 0.000 0.851 44 D CB -0.278 40.523 40.800 0.002 0.000 0.943 44 D HN 0.730 nan 8.370 nan 0.000 0.488 45 T N -0.239 114.318 114.554 0.005 0.000 2.809 45 T HA -0.050 4.299 4.350 -0.003 0.000 0.260 45 T C 1.889 176.594 174.700 0.007 0.000 1.039 45 T CA 0.536 62.640 62.100 0.007 0.000 1.141 45 T CB -0.005 68.869 68.868 0.010 0.000 0.869 45 T HN 0.092 nan 8.240 nan 0.000 0.437 46 M N 1.045 120.649 119.600 0.006 0.000 2.213 46 M HA 0.020 4.498 4.480 -0.003 0.000 0.263 46 M C 2.346 178.649 176.300 0.005 0.000 1.062 46 M CA 1.226 56.529 55.300 0.005 0.000 1.105 46 M CB -0.920 31.677 32.600 -0.005 0.000 1.385 46 M HN 0.176 nan 8.290 nan 0.000 0.417 47 R N 0.611 121.111 120.500 -0.000 0.000 2.073 47 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 47 R C 2.154 178.461 176.300 0.012 0.000 1.134 47 R CA 1.569 57.668 56.100 -0.001 0.000 0.952 47 R CB 0.038 30.335 30.300 -0.005 0.000 0.850 47 R HN 0.270 nan 8.270 nan 0.000 0.433 48 K N -0.261 120.146 120.400 0.012 0.000 2.097 48 K HA -0.089 4.229 4.320 -0.003 0.000 0.206 48 K C 2.078 178.692 176.600 0.023 0.000 1.049 48 K CA 1.287 57.584 56.287 0.016 0.000 0.933 48 K CB -0.125 32.380 32.500 0.009 0.000 0.717 48 K HN 0.242 nan 8.250 nan 0.000 0.442 49 A N 1.421 124.254 122.820 0.022 0.000 1.933 49 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 49 A C 2.094 179.716 177.584 0.064 0.000 1.175 49 A CA 1.259 53.311 52.037 0.026 0.000 0.628 49 A CB -0.589 18.422 19.000 0.018 0.000 0.814 49 A HN 0.163 nan 8.150 nan 0.000 0.444 50 L N -0.420 120.855 121.223 0.087 0.000 2.093 50 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 50 L C 2.487 179.478 176.870 0.202 0.000 1.085 50 L CA 1.405 56.352 54.840 0.179 0.000 0.755 50 L CB -0.604 41.495 42.059 0.066 0.000 0.904 50 L HN 0.498 nan 8.230 nan 0.000 0.435 51 E N 0.007 120.270 120.200 0.105 0.000 2.268 51 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 51 E C 2.110 178.754 176.600 0.074 0.000 0.995 51 E CA 0.822 57.275 56.400 0.090 0.000 0.836 51 E CB 0.116 29.846 29.700 0.050 0.000 0.763 51 E HN 0.468 nan 8.360 nan 0.000 0.491 52 I N 0.669 121.272 120.570 0.055 0.000 2.277 52 I HA -0.148 4.020 4.170 -0.003 0.000 0.243 52 I C 2.432 178.546 176.117 -0.005 0.000 1.094 52 I CA 0.772 62.082 61.300 0.017 0.000 1.393 52 I CB -0.804 37.195 38.000 -0.002 0.000 1.078 52 I HN -0.032 nan 8.210 nan 0.000 0.417 53 V N 0.423 120.336 119.914 -0.002 0.000 2.283 53 V HA -0.140 3.978 4.120 -0.003 0.000 0.243 53 V C 0.961 176.911 176.094 -0.240 0.000 1.039 53 V CA 0.981 63.199 62.300 -0.136 0.000 1.016 53 V CB -0.565 31.148 31.823 -0.182 0.000 0.650 53 V HN 0.015 nan 8.190 nan 0.000 0.449 54 F N 0.861 120.801 119.950 -0.017 0.000 2.399 54 F HA 0.220 4.745 4.527 -0.002 0.000 0.342 54 F C 1.494 177.300 175.800 0.010 0.000 1.106 54 F CA -0.237 57.761 58.000 -0.005 0.000 1.196 54 F CB 0.316 39.315 39.000 -0.003 0.000 1.163 54 F HN 0.004 nan 8.300 nan 0.000 0.547 55 D N 0.704 121.202 120.400 0.165 0.000 2.183 55 D HA -0.112 4.526 4.640 -0.003 0.000 0.203 55 D C 0.341 176.732 176.300 0.153 0.000 0.969 55 D CA 1.376 55.450 54.000 0.124 0.000 0.842 55 D CB 0.273 41.138 40.800 0.108 0.000 0.957 55 D HN 0.575 nan 8.370 nan 0.000 0.484 56 E N 0.047 120.370 120.200 0.205 0.000 2.291 56 E HA 0.326 4.674 4.350 -0.003 0.000 0.276 56 E C -1.728 174.950 176.600 0.131 0.000 0.896 56 E CA -0.405 56.093 56.400 0.164 0.000 0.774 56 E CB 2.328 32.149 29.700 0.202 0.000 1.227 56 E HN -0.314 nan 8.360 nan 0.000 0.413 57 V N 5.655 125.613 119.914 0.074 0.000 2.378 57 V HA 0.405 4.523 4.120 -0.003 0.000 0.288 57 V C -0.474 175.624 176.094 0.006 0.000 1.016 57 V CA -0.641 61.665 62.300 0.009 0.000 0.840 57 V CB 1.025 32.849 31.823 0.002 0.000 0.994 57 V HN 0.543 nan 8.190 nan 0.000 0.431 58 I N 3.945 124.512 120.570 -0.006 0.000 2.339 58 I HA 0.398 4.566 4.170 -0.003 0.000 0.290 58 I C 0.667 176.768 176.117 -0.027 0.000 0.994 58 I CA 0.205 61.505 61.300 0.001 0.000 1.191 58 I CB 1.809 39.827 38.000 0.030 0.000 1.343 58 I HN 0.508 nan 8.210 nan 0.000 0.458 59 T N 5.531 120.068 114.554 -0.027 0.000 2.856 59 T HA 0.568 4.917 4.350 -0.003 0.000 0.292 59 T C -0.154 174.508 174.700 -0.062 0.000 0.980 59 T CA -0.451 61.623 62.100 -0.043 0.000 1.091 59 T CB 1.040 69.889 68.868 -0.031 0.000 0.936 59 T HN 0.256 nan 8.240 nan 0.000 0.503 60 V N 3.191 123.048 119.914 -0.096 0.000 2.525 60 V HA 0.414 4.532 4.120 -0.003 0.000 0.299 60 V C -0.846 175.169 176.094 -0.131 0.000 1.034 60 V CA -0.849 61.351 62.300 -0.167 0.000 0.863 60 V CB 1.967 33.601 31.823 -0.314 0.000 0.999 60 V HN 0.850 nan 8.190 nan 0.000 0.423 61 D N 4.139 124.480 120.400 -0.099 0.000 2.462 61 D HA 0.379 5.018 4.640 -0.003 0.000 0.245 61 D C 0.645 176.926 176.300 -0.031 0.000 1.122 61 D CA -0.469 53.497 54.000 -0.057 0.000 0.864 61 D CB 1.561 42.336 40.800 -0.042 0.000 1.098 61 D HN 0.571 nan 8.370 nan 0.000 0.541 62 I N 0.616 121.185 120.570 -0.001 0.000 3.793 62 I HA 0.184 4.353 4.170 -0.003 0.000 0.315 62 I C 0.772 176.987 176.117 0.163 0.000 1.275 62 I CA -0.010 61.346 61.300 0.093 0.000 1.214 62 I CB 0.145 38.217 38.000 0.120 0.000 1.018 62 I HN 0.204 nan 8.210 nan 0.000 0.439 63 L N 0.689 121.954 121.223 0.070 0.000 2.558 63 L HA 0.206 4.545 4.340 -0.003 0.000 0.225 63 L C 0.217 177.024 176.870 -0.105 0.000 1.128 63 L CA 0.208 55.091 54.840 0.071 0.000 0.868 63 L CB -0.324 41.757 42.059 0.037 0.000 1.006 63 L HN 0.284 nan 8.230 nan 0.000 0.454 64 D N -0.767 119.533 120.400 -0.167 0.000 2.249 64 D HA 0.048 4.686 4.640 -0.003 0.000 0.246 64 D C 1.361 177.364 176.300 -0.495 0.000 1.114 64 D CA -0.062 53.784 54.000 -0.256 0.000 0.854 64 D CB 1.345 42.075 40.800 -0.117 0.000 1.132 64 D HN 0.017 nan 8.370 nan 0.000 0.461 65 S N 1.880 117.226 115.700 -0.590 0.000 2.462 65 S HA -0.132 4.336 4.470 -0.003 0.000 0.243 65 S C 1.959 176.482 174.600 -0.128 0.000 1.003 65 S CA 0.740 58.645 58.200 -0.491 0.000 0.970 65 S CB -0.336 62.745 63.200 -0.198 0.000 0.762 65 S HN 0.557 nan 8.310 nan 0.000 0.510 66 G N 1.169 109.914 108.800 -0.092 0.000 2.430 66 G HA2 -0.038 3.921 3.960 -0.003 0.000 0.216 66 G HA3 -0.038 3.921 3.960 -0.003 0.000 0.216 66 G C 0.362 175.290 174.900 0.047 0.000 1.146 66 G CA 0.097 45.193 45.100 -0.007 0.000 0.793 66 G HN 0.549 nan 8.290 nan 0.000 0.537 67 D N 0.895 121.329 120.400 0.057 0.000 2.493 67 D HA 0.019 4.657 4.640 -0.003 0.000 0.240 67 D C 2.007 178.430 176.300 0.205 0.000 1.142 67 D CA 0.569 54.657 54.000 0.146 0.000 0.872 67 D CB 1.152 42.041 40.800 0.149 0.000 1.173 67 D HN 0.221 nan 8.370 nan 0.000 0.467 68 S N 3.182 119.023 115.700 0.234 0.000 2.387 68 S HA -0.224 4.244 4.470 -0.003 0.000 0.230 68 S C 1.675 176.380 174.600 0.175 0.000 1.035 68 S CA 1.115 59.439 58.200 0.206 0.000 1.014 68 S CB -0.104 63.258 63.200 0.270 0.000 0.836 68 S HN 0.532 nan 8.310 nan 0.000 0.466 69 A N 0.435 123.405 122.820 0.249 0.000 2.278 69 A HA 0.269 4.587 4.320 -0.003 0.000 0.212 69 A C 1.603 179.279 177.584 0.153 0.000 1.213 69 A CA 0.588 52.727 52.037 0.170 0.000 0.840 69 A CB -0.890 18.265 19.000 0.259 0.000 0.866 69 A HN 0.685 nan 8.150 nan 0.000 0.489 70 H N 0.356 119.478 119.070 0.087 0.000 2.321 70 H HA -0.015 4.540 4.556 -0.002 0.000 0.300 70 H C 1.536 176.882 175.328 0.030 0.000 1.087 70 H CA 2.073 58.154 56.048 0.055 0.000 1.319 70 H CB -0.151 29.641 29.762 0.050 0.000 1.379 70 H HN 0.391 nan 8.280 nan 0.000 0.501 71 L N -0.490 120.662 121.223 -0.119 0.000 2.201 71 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 71 L C 2.208 178.992 176.870 -0.144 0.000 1.105 71 L CA 1.472 56.208 54.840 -0.173 0.000 0.775 71 L CB -0.256 41.772 42.059 -0.051 0.000 0.913 71 L HN 0.373 nan 8.230 nan 0.000 0.440 72 T N -0.078 114.418 114.554 -0.097 0.000 2.904 72 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 72 T C 1.766 176.413 174.700 -0.089 0.000 1.059 72 T CA 0.837 62.888 62.100 -0.083 0.000 1.137 72 T CB -0.141 68.682 68.868 -0.074 0.000 0.879 72 T HN 0.142 nan 8.240 nan 0.000 0.467 73 L N 0.791 121.953 121.223 -0.102 0.000 2.201 73 L HA 0.128 4.467 4.340 -0.003 0.000 0.212 73 L C 2.079 178.883 176.870 -0.110 0.000 1.105 73 L CA 1.502 56.290 54.840 -0.086 0.000 0.775 73 L CB -0.673 41.352 42.059 -0.057 0.000 0.913 73 L HN 0.192 nan 8.230 nan 0.000 0.440 74 M N -0.900 118.599 119.600 -0.169 0.000 2.200 74 M HA -0.167 4.311 4.480 -0.003 0.000 0.265 74 M C 2.247 178.497 176.300 -0.083 0.000 1.066 74 M CA 1.455 56.674 55.300 -0.135 0.000 1.127 74 M CB -0.523 31.975 32.600 -0.169 0.000 1.379 74 M HN 0.279 nan 8.290 nan 0.000 0.420 75 K N 0.514 120.866 120.400 -0.080 0.000 2.116 75 K HA -0.052 4.266 4.320 -0.003 0.000 0.203 75 K C 0.342 176.910 176.600 -0.054 0.000 1.052 75 K CA 0.798 57.049 56.287 -0.060 0.000 0.952 75 K CB 0.471 32.936 32.500 -0.059 0.000 0.729 75 K HN 0.087 nan 8.250 nan 0.000 0.446 76 R N 0.587 121.052 120.500 -0.058 0.000 2.564 76 R HA 0.188 4.527 4.340 -0.003 0.000 0.282 76 R C -2.505 173.769 176.300 -0.043 0.000 1.573 76 R CA -1.816 54.254 56.100 -0.050 0.000 1.588 76 R CB 1.014 31.281 30.300 -0.056 0.000 1.154 76 R HN 0.091 nan 8.270 nan 0.000 0.606 77 P HA -0.186 nan 4.420 nan 0.000 0.223 77 P C 1.130 178.417 177.300 -0.021 0.000 1.144 77 P CA 1.088 64.171 63.100 -0.027 0.000 0.783 77 P CB 0.406 32.093 31.700 -0.022 0.000 0.771 78 E N -0.103 120.082 120.200 -0.025 0.000 2.385 78 E HA -0.034 4.315 4.350 -0.003 0.000 0.194 78 E C 1.284 177.867 176.600 -0.028 0.000 1.013 78 E CA 0.558 56.944 56.400 -0.024 0.000 0.866 78 E CB -0.863 28.820 29.700 -0.028 0.000 0.832 78 E HN 0.312 nan 8.360 nan 0.000 0.500 79 L N 1.490 122.694 121.223 -0.031 0.000 2.672 79 L HA 0.252 4.590 4.340 -0.003 0.000 0.236 79 L C 1.959 178.820 176.870 -0.014 0.000 1.186 79 L CA 0.112 54.933 54.840 -0.032 0.000 0.977 79 L CB -0.265 41.768 42.059 -0.044 0.000 1.203 79 L HN 0.155 nan 8.230 nan 0.000 0.448 80 G N 0.672 109.468 108.800 -0.007 0.000 2.553 80 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 80 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 80 G C 1.471 176.376 174.900 0.009 0.000 1.195 80 G CA 1.158 46.263 45.100 0.007 0.000 0.779 80 G HN 0.203 nan 8.290 nan 0.000 0.577 81 V N 0.820 120.728 119.914 -0.010 0.000 2.407 81 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 81 V C 3.162 179.252 176.094 -0.008 0.000 1.055 81 V CA 2.334 64.621 62.300 -0.022 0.000 1.049 81 V CB -0.952 30.839 31.823 -0.053 0.000 0.662 81 V HN 0.424 nan 8.190 nan 0.000 0.455 82 T N 0.632 115.179 114.554 -0.012 0.000 2.684 82 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 82 T C 1.854 176.572 174.700 0.030 0.000 1.036 82 T CA 1.613 63.706 62.100 -0.013 0.000 1.148 82 T CB -0.301 68.543 68.868 -0.039 0.000 0.863 82 T HN 0.331 nan 8.240 nan 0.000 0.436 83 L N 0.661 121.917 121.223 0.054 0.000 2.141 83 L HA -0.064 4.274 4.340 -0.003 0.000 0.209 83 L C 2.835 179.873 176.870 0.279 0.000 1.094 83 L CA 1.036 55.955 54.840 0.133 0.000 0.763 83 L CB -0.988 41.137 42.059 0.109 0.000 0.908 83 L HN 0.277 nan 8.230 nan 0.000 0.437 84 T N -0.641 114.012 114.554 0.166 0.000 2.867 84 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 84 T C 1.908 176.705 174.700 0.162 0.000 1.057 84 T CA 1.220 63.389 62.100 0.116 0.000 1.136 84 T CB -0.024 68.844 68.868 0.001 0.000 0.874 84 T HN 0.264 nan 8.240 nan 0.000 0.466 85 K N 1.078 121.543 120.400 0.109 0.000 2.103 85 K HA 0.080 4.399 4.320 -0.003 0.000 0.204 85 K C 2.007 178.644 176.600 0.062 0.000 1.052 85 K CA 0.782 57.083 56.287 0.024 0.000 0.945 85 K CB -0.252 32.193 32.500 -0.092 0.000 0.722 85 K HN 0.281 nan 8.250 nan 0.000 0.443 86 L N 0.407 121.746 121.223 0.193 0.000 2.450 86 L HA -0.137 4.202 4.340 -0.003 0.000 0.224 86 L C 1.502 178.593 176.870 0.369 0.000 1.149 86 L CA 0.808 55.854 54.840 0.343 0.000 0.816 86 L CB -0.588 41.633 42.059 0.270 0.000 0.932 86 L HN 0.277 nan 8.230 nan 0.000 0.449 87 H N -0.590 118.567 119.070 0.144 0.000 2.561 87 H HA -0.117 4.438 4.556 -0.003 0.000 0.278 87 H C 2.302 177.627 175.328 -0.005 0.000 1.014 87 H CA 1.194 57.206 56.048 -0.060 0.000 1.211 87 H CB -0.214 29.527 29.762 -0.035 0.000 1.365 87 H HN 0.596 nan 8.280 nan 0.000 0.594 88 C N -1.573 117.817 119.300 0.150 0.000 2.432 88 C HA -0.090 4.368 4.460 -0.003 0.000 0.282 88 C C 2.308 177.400 174.990 0.169 0.000 1.388 88 C CA -0.331 58.750 59.018 0.104 0.000 1.777 88 C CB -1.075 26.605 27.740 -0.101 0.000 1.882 88 C HN 0.644 nan 8.230 nan 0.000 0.520 89 W N 1.671 123.038 121.300 0.111 0.000 2.678 89 W HA 0.094 4.753 4.660 -0.002 0.000 0.256 89 W C 2.070 178.628 176.519 0.065 0.000 1.280 89 W CA 0.877 58.357 57.345 0.225 0.000 1.345 89 W CB -0.421 29.155 29.460 0.194 0.000 1.118 89 W HN 0.389 nan 8.180 nan 0.000 0.629 90 S N 0.530 116.247 115.700 0.028 0.000 2.562 90 S HA 0.062 4.531 4.470 -0.003 0.000 0.221 90 S C 1.079 175.708 174.600 0.048 0.000 0.975 90 S CA 0.263 58.400 58.200 -0.105 0.000 0.918 90 S CB -0.251 62.754 63.200 -0.325 0.000 0.772 90 S HN 0.062 nan 8.310 nan 0.000 0.531 91 L N 3.227 124.534 121.223 0.140 0.000 2.533 91 L HA 0.101 4.440 4.340 -0.003 0.000 0.239 91 L C 1.678 178.632 176.870 0.140 0.000 1.376 91 L CA -0.154 54.792 54.840 0.175 0.000 1.240 91 L CB -0.958 41.292 42.059 0.319 0.000 1.487 91 L HN 0.309 nan 8.230 nan 0.000 0.419 92 T N -3.454 111.143 114.554 0.071 0.000 3.025 92 T HA -0.184 4.164 4.350 -0.003 0.000 0.270 92 T C 1.712 176.390 174.700 -0.037 0.000 1.126 92 T CA 0.620 62.746 62.100 0.044 0.000 1.105 92 T CB -0.080 68.816 68.868 0.046 0.000 0.884 92 T HN 0.599 nan 8.240 nan 0.000 0.522 93 Q N 0.239 119.950 119.800 -0.148 0.000 2.437 93 Q HA -0.027 4.311 4.340 -0.003 0.000 0.210 93 Q C -0.280 175.458 176.000 -0.436 0.000 0.972 93 Q CA 0.669 56.279 55.803 -0.322 0.000 0.903 93 Q CB -0.574 27.878 28.738 -0.476 0.000 0.967 93 Q HN 0.706 nan 8.270 nan 0.000 0.486 94 Y N 0.840 121.128 120.300 -0.020 0.000 2.409 94 Y HA 0.193 4.742 4.550 -0.003 0.000 0.339 94 Y C 1.490 177.352 175.900 -0.064 0.000 1.033 94 Y CA -0.294 57.773 58.100 -0.054 0.000 1.094 94 Y CB 2.031 40.449 38.460 -0.070 0.000 1.210 94 Y HN 0.061 nan 8.280 nan 0.000 0.456 95 S N 1.603 117.352 115.700 0.082 0.000 2.355 95 S HA 0.065 4.533 4.470 -0.003 0.000 0.216 95 S C 0.354 174.938 174.600 -0.026 0.000 1.037 95 S CA 0.310 58.524 58.200 0.023 0.000 0.955 95 S CB 0.107 63.312 63.200 0.009 0.000 0.877 95 S HN 0.582 nan 8.310 nan 0.000 0.488 96 K N -0.178 120.193 120.400 -0.049 0.000 2.270 96 K HA 0.654 4.973 4.320 -0.003 0.000 0.255 96 K C -1.814 174.690 176.600 -0.159 0.000 0.936 96 K CA -0.759 55.467 56.287 -0.101 0.000 0.809 96 K CB 1.826 34.343 32.500 0.029 0.000 1.131 96 K HN 0.415 nan 8.250 nan 0.000 0.427 97 C N 2.080 121.112 119.300 -0.445 0.000 2.994 97 C HA 0.566 5.024 4.460 -0.003 0.000 0.304 97 C C -1.092 173.610 174.990 -0.480 0.000 1.273 97 C CA -0.825 57.899 59.018 -0.489 0.000 1.537 97 C CB 1.804 29.090 27.740 -0.756 0.000 2.001 97 C HN 0.549 nan 8.230 nan 0.000 0.471 98 V N 2.290 121.979 119.914 -0.376 0.000 2.325 98 V HA 0.299 4.417 4.120 -0.003 0.000 0.280 98 V C -0.466 175.529 176.094 -0.165 0.000 1.016 98 V CA -0.217 61.873 62.300 -0.350 0.000 0.818 98 V CB 0.789 32.233 31.823 -0.632 0.000 1.019 98 V HN 0.729 nan 8.190 nan 0.000 0.434 99 F N 6.148 125.841 119.950 -0.428 0.000 2.429 99 F HA 0.625 5.150 4.527 -0.002 0.000 0.348 99 F C 0.136 175.644 175.800 -0.487 0.000 1.109 99 F CA 0.105 57.748 58.000 -0.595 0.000 1.232 99 F CB 0.713 38.937 39.000 -1.293 0.000 1.157 99 F HN 0.348 nan 8.300 nan 0.000 0.564 100 M N 5.061 123.984 119.600 -1.129 0.000 2.267 100 M HA 0.185 4.664 4.480 -0.003 0.000 0.289 100 M C -1.181 174.706 176.300 -0.688 0.000 1.043 100 M CA -0.933 54.002 55.300 -0.609 0.000 0.928 100 M CB 1.808 34.226 32.600 -0.304 0.000 1.613 100 M HN 0.463 nan 8.290 nan 0.000 0.450 101 D N 1.778 122.037 120.400 -0.235 0.000 2.472 101 D HA 0.136 4.775 4.640 -0.003 0.000 0.237 101 D C 0.976 177.306 176.300 0.051 0.000 1.141 101 D CA 0.435 54.448 54.000 0.022 0.000 0.875 101 D CB 1.280 42.137 40.800 0.095 0.000 1.192 101 D HN 0.739 nan 8.370 nan 0.000 0.450 102 A N 2.825 125.750 122.820 0.175 0.000 2.125 102 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 102 A C 1.045 178.891 177.584 0.437 0.000 1.156 102 A CA 1.168 53.361 52.037 0.258 0.000 0.671 102 A CB -0.206 18.972 19.000 0.297 0.000 0.794 102 A HN 0.607 nan 8.150 nan 0.000 0.459 103 D N 0.274 120.980 120.400 0.510 0.000 2.706 103 D HA 0.068 4.706 4.640 -0.003 0.000 0.236 103 D C 0.262 176.898 176.300 0.561 0.000 1.231 103 D CA 0.550 54.888 54.000 0.564 0.000 0.828 103 D CB -0.783 40.308 40.800 0.485 0.000 1.015 103 D HN 0.340 nan 8.370 nan 0.000 0.484 104 T N -2.218 112.578 114.554 0.402 0.000 2.926 104 T HA 0.675 5.023 4.350 -0.003 0.000 0.289 104 T C -0.574 174.306 174.700 0.301 0.000 1.054 104 T CA -1.072 61.193 62.100 0.274 0.000 1.015 104 T CB 2.352 71.231 68.868 0.018 0.000 1.167 104 T HN 0.109 nan 8.240 nan 0.000 0.526 105 L N 0.575 121.907 121.223 0.182 0.000 2.482 105 L HA 0.739 5.077 4.340 -0.003 0.000 0.263 105 L C -1.520 175.341 176.870 -0.014 0.000 0.957 105 L CA -0.745 54.188 54.840 0.155 0.000 0.836 105 L CB 2.149 44.426 42.059 0.363 0.000 1.324 105 L HN 0.665 nan 8.230 nan 0.000 0.406 106 V N 6.071 125.944 119.914 -0.068 0.000 2.465 106 V HA 0.349 4.468 4.120 -0.003 0.000 0.279 106 V C 0.738 176.695 176.094 -0.229 0.000 1.045 106 V CA -0.160 62.038 62.300 -0.171 0.000 0.938 106 V CB 1.471 33.167 31.823 -0.212 0.000 0.986 106 V HN 0.842 nan 8.190 nan 0.000 0.467 107 L N 3.732 124.754 121.223 -0.335 0.000 2.817 107 L HA 0.643 4.982 4.340 -0.003 0.000 0.248 107 L C 0.551 176.995 176.870 -0.709 0.000 1.133 107 L CA 0.336 54.946 54.840 -0.383 0.000 0.935 107 L CB 0.564 42.555 42.059 -0.113 0.000 1.266 107 L HN 0.728 nan 8.230 nan 0.000 0.535 108 A N -0.133 122.266 122.820 -0.702 0.000 2.612 108 A HA 0.393 4.711 4.320 -0.003 0.000 0.293 108 A C -1.209 176.225 177.584 -0.250 0.000 1.075 108 A CA -0.589 51.186 52.037 -0.437 0.000 0.680 108 A CB 0.840 19.722 19.000 -0.197 0.000 1.279 108 A HN 0.089 nan 8.150 nan 0.000 0.411 109 N N 0.242 118.927 118.700 -0.025 0.000 2.447 109 N HA 0.288 5.026 4.740 -0.003 0.000 0.263 109 N C 0.432 175.995 175.510 0.090 0.000 1.226 109 N CA 0.517 53.606 53.050 0.066 0.000 0.906 109 N CB 0.092 38.650 38.487 0.118 0.000 1.060 109 N HN 0.625 nan 8.380 nan 0.000 0.468 110 I N -0.672 119.988 120.570 0.151 0.000 3.569 110 I HA 0.381 4.549 4.170 -0.003 0.000 0.334 110 I C -0.174 176.159 176.117 0.360 0.000 1.570 110 I CA -0.487 60.976 61.300 0.272 0.000 1.082 110 I CB 0.554 38.721 38.000 0.279 0.000 1.323 110 I HN 0.315 nan 8.210 nan 0.000 0.489 111 D N 2.696 123.317 120.400 0.368 0.000 2.264 111 D HA -0.174 4.464 4.640 -0.003 0.000 0.208 111 D C 1.643 178.172 176.300 0.381 0.000 0.966 111 D CA 1.496 55.780 54.000 0.474 0.000 0.864 111 D CB 0.033 41.031 40.800 0.330 0.000 0.933 111 D HN 0.671 nan 8.370 nan 0.000 0.499 112 D N 0.234 120.774 120.400 0.232 0.000 2.378 112 D HA -0.137 4.501 4.640 -0.003 0.000 0.222 112 D C 1.970 178.295 176.300 0.041 0.000 0.980 112 D CA 0.127 54.216 54.000 0.148 0.000 0.907 112 D CB -0.676 40.206 40.800 0.135 0.000 0.899 112 D HN 0.261 nan 8.370 nan 0.000 0.527 113 L N -0.837 120.355 121.223 -0.053 0.000 2.362 113 L HA -0.025 4.313 4.340 -0.003 0.000 0.219 113 L C 1.596 178.271 176.870 -0.326 0.000 1.134 113 L CA 0.546 55.211 54.840 -0.292 0.000 0.807 113 L CB -0.397 41.420 42.059 -0.404 0.000 0.927 113 L HN -0.058 nan 8.230 nan 0.000 0.447 114 F N 0.053 119.941 119.950 -0.104 0.000 2.771 114 F HA -0.109 4.416 4.527 -0.002 0.000 0.299 114 F C 2.114 177.865 175.800 -0.082 0.000 1.177 114 F CA 0.588 58.512 58.000 -0.126 0.000 1.450 114 F CB -0.166 38.745 39.000 -0.148 0.000 1.114 114 F HN 0.135 nan 8.300 nan 0.000 0.587 115 E N -0.359 119.879 120.200 0.063 0.000 2.371 115 E HA -0.011 4.338 4.350 -0.003 0.000 0.194 115 E C 0.891 177.496 176.600 0.008 0.000 1.012 115 E CA 0.039 56.462 56.400 0.038 0.000 0.860 115 E CB 0.244 29.962 29.700 0.030 0.000 0.811 115 E HN 0.149 nan 8.360 nan 0.000 0.502 116 R N 1.409 121.891 120.500 -0.030 0.000 2.637 116 R HA 0.257 4.595 4.340 -0.003 0.000 0.269 116 R C 0.398 176.696 176.300 -0.004 0.000 1.089 116 R CA 0.177 56.260 56.100 -0.029 0.000 1.177 116 R CB 0.351 30.608 30.300 -0.073 0.000 1.091 116 R HN 0.009 nan 8.270 nan 0.000 0.540 117 E N 0.862 121.076 120.200 0.022 0.000 2.299 117 E HA 0.132 4.480 4.350 -0.003 0.000 0.265 117 E C -0.660 175.985 176.600 0.075 0.000 0.911 117 E CA -0.871 55.560 56.400 0.051 0.000 0.789 117 E CB 1.930 31.670 29.700 0.066 0.000 1.246 117 E HN 0.446 nan 8.360 nan 0.000 0.427 118 E N 1.830 122.101 120.200 0.118 0.000 2.480 118 E HA 0.043 4.391 4.350 -0.003 0.000 0.258 118 E C -0.978 175.729 176.600 0.178 0.000 0.984 118 E CA 0.056 56.559 56.400 0.171 0.000 0.930 118 E CB 0.333 30.222 29.700 0.315 0.000 0.936 118 E HN 0.275 nan 8.360 nan 0.000 0.466 119 L N 4.056 125.325 121.223 0.077 0.000 2.325 119 L HA 0.401 4.739 4.340 -0.003 0.000 0.281 119 L C -1.173 175.627 176.870 -0.118 0.000 1.004 119 L CA -0.310 54.439 54.840 -0.152 0.000 0.823 119 L CB 1.799 43.392 42.059 -0.777 0.000 1.236 119 L HN 0.408 nan 8.230 nan 0.000 0.415 120 S N 4.042 119.701 115.700 -0.068 0.000 2.437 120 S HA 0.918 5.386 4.470 -0.003 0.000 0.305 120 S C -0.430 174.119 174.600 -0.086 0.000 1.109 120 S CA -0.409 57.787 58.200 -0.008 0.000 1.099 120 S CB 1.590 64.793 63.200 0.005 0.000 1.004 120 S HN 0.838 nan 8.310 nan 0.000 0.475 121 A N 1.933 124.698 122.820 -0.092 0.000 2.606 121 A HA 0.888 5.206 4.320 -0.003 0.000 0.293 121 A C -0.661 176.955 177.584 0.054 0.000 1.082 121 A CA -0.763 51.184 52.037 -0.149 0.000 0.685 121 A CB 0.951 19.593 19.000 -0.597 0.000 1.284 121 A HN 0.976 nan 8.150 nan 0.000 0.408 122 A N 1.209 124.104 122.820 0.126 0.000 2.286 122 A HA 0.815 5.134 4.320 -0.003 0.000 0.286 122 A C -2.658 175.068 177.584 0.236 0.000 1.097 122 A CA -1.659 50.541 52.037 0.271 0.000 0.821 122 A CB -0.226 18.954 19.000 0.300 0.000 1.076 122 A HN 0.506 nan 8.150 nan 0.000 0.490 123 P HA 0.090 nan 4.420 nan 0.000 0.269 123 P C -0.883 176.574 177.300 0.262 0.000 1.215 123 P CA -0.074 63.229 63.100 0.338 0.000 0.780 123 P CB 0.498 32.417 31.700 0.364 0.000 0.898 124 D N 2.493 123.000 120.400 0.179 0.000 2.233 124 D HA 0.257 4.895 4.640 -0.003 0.000 0.240 124 D C -2.428 173.968 176.300 0.160 0.000 1.074 124 D CA -2.314 51.796 54.000 0.183 0.000 0.838 124 D CB 0.805 41.680 40.800 0.124 0.000 1.124 124 D HN 0.084 nan 8.370 nan 0.000 0.475 125 P HA 0.206 nan 4.420 nan 0.000 0.269 125 P C 0.646 178.010 177.300 0.107 0.000 1.209 125 P CA 0.354 63.497 63.100 0.071 0.000 0.776 125 P CB 1.000 32.764 31.700 0.106 0.000 0.876 126 G N 0.822 109.668 108.800 0.078 0.000 3.586 126 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.212 126 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.212 126 G C -0.667 174.352 174.900 0.199 0.000 1.411 126 G CA -0.198 44.982 45.100 0.133 0.000 0.898 126 G HN 0.572 nan 8.290 nan 0.000 0.575 127 W N 2.517 123.846 121.300 0.048 0.000 2.423 127 W HA 0.550 5.209 4.660 -0.002 0.000 0.286 127 W C -2.421 174.148 176.519 0.084 0.000 1.001 127 W CA -1.446 55.934 57.345 0.058 0.000 1.643 127 W CB 1.469 30.966 29.460 0.062 0.000 1.593 127 W HN 0.176 nan 8.180 nan 0.000 0.403 128 P HA -0.134 nan 4.420 nan 0.000 0.226 128 P C 0.874 178.327 177.300 0.255 0.000 1.146 128 P CA 1.541 64.694 63.100 0.090 0.000 0.773 128 P CB 0.367 32.060 31.700 -0.012 0.000 0.772 129 D N -1.934 118.595 120.400 0.215 0.000 2.349 129 D HA 0.013 4.651 4.640 -0.003 0.000 0.215 129 D C 0.097 176.769 176.300 0.620 0.000 1.016 129 D CA 0.363 54.616 54.000 0.422 0.000 0.870 129 D CB -0.214 40.762 40.800 0.294 0.000 0.917 129 D HN 0.140 nan 8.370 nan 0.000 0.524 130 C N 1.077 120.677 119.300 0.501 0.000 2.376 130 C HA 0.528 4.986 4.460 -0.003 0.000 0.335 130 C C 0.105 175.016 174.990 -0.133 0.000 1.229 130 C CA -1.169 57.961 59.018 0.187 0.000 1.867 130 C CB -0.092 27.745 27.740 0.162 0.000 2.319 130 C HN 0.191 nan 8.230 nan 0.000 0.515 131 F N 1.282 120.885 119.950 -0.578 0.000 2.377 131 F HA 0.448 4.974 4.527 -0.002 0.000 0.328 131 F C 0.168 175.756 175.800 -0.353 0.000 1.094 131 F CA -1.056 56.381 58.000 -0.938 0.000 1.093 131 F CB 0.413 38.332 39.000 -1.802 0.000 1.214 131 F HN 0.558 nan 8.300 nan 0.000 0.518 132 N N 1.191 119.897 118.700 0.011 0.000 2.444 132 N HA 0.038 4.777 4.740 -0.003 0.000 0.271 132 N C 0.262 175.918 175.510 0.243 0.000 1.069 132 N CA 0.101 53.212 53.050 0.101 0.000 0.965 132 N CB 1.220 39.830 38.487 0.204 0.000 1.092 132 N HN 0.858 nan 8.380 nan 0.000 0.476 133 S N 1.827 117.639 115.700 0.187 0.000 2.803 133 S HA 0.088 4.556 4.470 -0.003 0.000 0.228 133 S C 1.366 176.255 174.600 0.482 0.000 0.953 133 S CA -0.217 58.185 58.200 0.337 0.000 0.983 133 S CB 0.025 63.294 63.200 0.116 0.000 0.784 133 S HN 0.627 nan 8.310 nan 0.000 0.498 134 G N 0.382 109.363 108.800 0.302 0.000 2.744 134 G HA2 0.352 4.310 3.960 -0.003 0.000 0.211 134 G HA3 0.352 4.310 3.960 -0.003 0.000 0.211 134 G C 0.048 174.970 174.900 0.035 0.000 1.146 134 G CA 0.064 45.212 45.100 0.079 0.000 0.787 134 G HN 0.489 nan 8.290 nan 0.000 0.534 135 V N 1.183 121.186 119.914 0.148 0.000 2.559 135 V HA 0.544 4.662 4.120 -0.003 0.000 0.289 135 V C -1.390 174.806 176.094 0.170 0.000 1.036 135 V CA -0.848 61.479 62.300 0.046 0.000 0.887 135 V CB 0.896 32.724 31.823 0.008 0.000 1.022 135 V HN 0.324 nan 8.190 nan 0.000 0.442 136 F N 3.190 123.156 119.950 0.026 0.000 2.596 136 F HA 0.870 5.396 4.527 -0.002 0.000 0.311 136 F C -0.950 174.832 175.800 -0.029 0.000 1.116 136 F CA -1.336 56.628 58.000 -0.059 0.000 0.957 136 F CB 1.409 40.331 39.000 -0.129 0.000 1.250 136 F HN 0.096 nan 8.300 nan 0.000 0.444 137 V N 4.440 124.410 119.914 0.092 0.000 2.461 137 V HA 0.431 4.550 4.120 -0.003 0.000 0.275 137 V C -0.479 175.716 176.094 0.169 0.000 1.047 137 V CA -0.388 61.903 62.300 -0.015 0.000 0.955 137 V CB 0.160 31.903 31.823 -0.134 0.000 0.988 137 V HN 0.907 nan 8.190 nan 0.000 0.471 138 Y N 2.040 122.309 120.300 -0.053 0.000 2.715 138 Y HA 0.736 5.285 4.550 -0.002 0.000 0.331 138 Y C -0.619 175.286 175.900 0.008 0.000 1.197 138 Y CA -1.351 56.754 58.100 0.008 0.000 1.079 138 Y CB 1.894 40.280 38.460 -0.123 0.000 1.298 138 Y HN 0.438 nan 8.280 nan 0.000 0.477 139 Q N 2.282 122.145 119.800 0.104 0.000 2.320 139 Q HA 0.474 4.813 4.340 -0.003 0.000 0.268 139 Q C -2.957 173.207 176.000 0.273 0.000 1.023 139 Q CA -2.387 53.445 55.803 0.048 0.000 0.744 139 Q CB 2.226 31.070 28.738 0.176 0.000 1.246 139 Q HN 0.447 nan 8.270 nan 0.000 0.462 140 P HA 0.009 nan 4.420 nan 0.000 0.265 140 P C -1.292 176.226 177.300 0.364 0.000 1.193 140 P CA 0.331 63.628 63.100 0.328 0.000 0.765 140 P CB 0.867 32.675 31.700 0.181 0.000 0.823 141 S N 1.794 117.766 115.700 0.453 0.000 2.586 141 S HA 0.139 4.607 4.470 -0.003 0.000 0.296 141 S C 0.637 175.408 174.600 0.285 0.000 1.120 141 S CA -0.726 57.660 58.200 0.311 0.000 0.927 141 S CB 0.376 63.758 63.200 0.303 0.000 1.114 141 S HN 0.018 nan 8.310 nan 0.000 0.453 142 V N 3.800 123.836 119.914 0.203 0.000 2.594 142 V HA -0.049 4.070 4.120 -0.003 0.000 0.253 142 V C 2.452 178.648 176.094 0.169 0.000 1.069 142 V CA 2.237 64.662 62.300 0.208 0.000 1.082 142 V CB -0.785 31.125 31.823 0.145 0.000 0.680 142 V HN 0.865 nan 8.190 nan 0.000 0.469 143 E N 1.140 121.412 120.200 0.120 0.000 2.016 143 E HA -0.146 4.202 4.350 -0.003 0.000 0.190 143 E C 2.321 178.927 176.600 0.010 0.000 0.985 143 E CA 2.051 58.488 56.400 0.061 0.000 0.802 143 E CB -0.742 28.999 29.700 0.069 0.000 0.762 143 E HN 0.540 nan 8.360 nan 0.000 0.448 144 T N 0.359 114.932 114.554 0.032 0.000 2.699 144 T HA -0.224 4.124 4.350 -0.003 0.000 0.268 144 T C 1.567 176.051 174.700 -0.359 0.000 1.036 144 T CA 1.665 63.681 62.100 -0.140 0.000 1.147 144 T CB -0.686 68.142 68.868 -0.066 0.000 0.862 144 T HN 0.282 nan 8.240 nan 0.000 0.446 145 Y N 2.688 122.833 120.300 -0.259 0.000 2.145 145 Y HA -0.124 4.424 4.550 -0.002 0.000 0.286 145 Y C 2.240 177.992 175.900 -0.245 0.000 1.145 145 Y CA 1.107 59.060 58.100 -0.245 0.000 1.148 145 Y CB -0.650 37.786 38.460 -0.039 0.000 0.981 145 Y HN 0.146 nan 8.280 nan 0.000 0.507 146 N N 0.151 118.660 118.700 -0.317 0.000 2.309 146 N HA -0.169 4.569 4.740 -0.003 0.000 0.182 146 N C 1.780 177.118 175.510 -0.286 0.000 1.018 146 N CA 1.167 54.006 53.050 -0.352 0.000 0.876 146 N CB -0.216 38.181 38.487 -0.150 0.000 0.972 146 N HN 0.601 nan 8.380 nan 0.000 0.434 147 Q N 0.460 120.096 119.800 -0.275 0.000 2.123 147 Q HA 0.061 4.399 4.340 -0.003 0.000 0.199 147 Q C 2.141 177.908 176.000 -0.388 0.000 0.966 147 Q CA 0.590 56.271 55.803 -0.204 0.000 0.845 147 Q CB 0.150 28.819 28.738 -0.116 0.000 0.907 147 Q HN 0.323 nan 8.270 nan 0.000 0.439 148 L N -0.025 120.779 121.223 -0.699 0.000 2.093 148 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 148 L C 2.175 178.777 176.870 -0.447 0.000 1.085 148 L CA 0.349 54.751 54.840 -0.731 0.000 0.755 148 L CB -0.250 41.328 42.059 -0.801 0.000 0.904 148 L HN 0.272 nan 8.230 nan 0.000 0.435 149 L N -0.782 120.164 121.223 -0.462 0.000 2.201 149 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 149 L C 2.501 179.251 176.870 -0.200 0.000 1.105 149 L CA 1.742 56.364 54.840 -0.363 0.000 0.775 149 L CB -0.848 40.910 42.059 -0.501 0.000 0.913 149 L HN 0.324 nan 8.230 nan 0.000 0.440 150 H N -1.555 117.371 119.070 -0.240 0.000 2.307 150 H HA -0.069 4.486 4.556 -0.002 0.000 0.303 150 H C 2.071 177.332 175.328 -0.112 0.000 1.073 150 H CA 1.800 57.758 56.048 -0.150 0.000 1.338 150 H CB 0.330 30.021 29.762 -0.118 0.000 1.389 150 H HN 0.165 nan 8.280 nan 0.000 0.503 151 V N 1.737 121.454 119.914 -0.327 0.000 2.324 151 V HA -0.300 3.819 4.120 -0.003 0.000 0.250 151 V C 3.064 179.020 176.094 -0.231 0.000 1.060 151 V CA 1.666 63.800 62.300 -0.277 0.000 1.042 151 V CB -1.231 30.547 31.823 -0.076 0.000 0.650 151 V HN 0.597 nan 8.190 nan 0.000 0.450 152 A N -0.801 121.895 122.820 -0.207 0.000 1.902 152 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 152 A C 2.560 180.055 177.584 -0.149 0.000 1.181 152 A CA 2.397 54.338 52.037 -0.160 0.000 0.623 152 A CB -0.742 18.164 19.000 -0.157 0.000 0.818 152 A HN 0.486 nan 8.150 nan 0.000 0.443 153 S N -1.034 114.564 115.700 -0.170 0.000 2.357 153 S HA -0.143 4.325 4.470 -0.003 0.000 0.221 153 S C 2.047 176.558 174.600 -0.148 0.000 1.031 153 S CA 1.606 59.727 58.200 -0.133 0.000 0.982 153 S CB -0.295 62.848 63.200 -0.094 0.000 0.853 153 S HN 0.603 nan 8.310 nan 0.000 0.458 154 E N 1.234 121.283 120.200 -0.252 0.000 2.023 154 E HA -0.177 4.171 4.350 -0.003 0.000 0.196 154 E C 2.081 178.596 176.600 -0.142 0.000 1.003 154 E CA 2.086 58.349 56.400 -0.228 0.000 0.809 154 E CB -0.165 29.284 29.700 -0.419 0.000 0.755 154 E HN 0.809 nan 8.360 nan 0.000 0.449 155 Q N -1.431 118.285 119.800 -0.140 0.000 2.246 155 Q HA 0.307 4.645 4.340 -0.003 0.000 0.222 155 Q C 1.002 176.966 176.000 -0.059 0.000 0.851 155 Q CA 0.183 55.938 55.803 -0.081 0.000 0.945 155 Q CB 1.058 29.759 28.738 -0.061 0.000 1.122 155 Q HN 0.252 nan 8.270 nan 0.000 0.508 156 G N 1.930 110.683 108.800 -0.078 0.000 2.569 156 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.259 156 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.259 156 G C -0.604 174.261 174.900 -0.058 0.000 1.263 156 G CA -0.003 45.056 45.100 -0.068 0.000 0.928 156 G HN 0.418 nan 8.290 nan 0.000 0.572 157 S N -0.759 114.902 115.700 -0.066 0.000 2.532 157 S HA 0.615 5.084 4.470 -0.003 0.000 0.299 157 S C 0.792 175.342 174.600 -0.083 0.000 1.105 157 S CA 0.453 58.588 58.200 -0.108 0.000 1.018 157 S CB 0.932 64.020 63.200 -0.187 0.000 1.021 157 S HN 1.629 nan 8.310 nan 0.000 0.483 158 F N 3.082 122.980 119.950 -0.086 0.000 2.641 158 F HA 0.211 4.736 4.527 -0.004 0.000 0.298 158 F C 1.203 176.944 175.800 -0.098 0.000 1.146 158 F CA 0.848 58.791 58.000 -0.096 0.000 1.464 158 F CB -0.070 38.859 39.000 -0.117 0.000 1.101 158 F HN 0.550 nan 8.300 nan 0.000 0.585 159 D N -1.017 119.119 120.400 -0.440 0.000 2.520 159 D HA 0.180 4.818 4.640 -0.003 0.000 0.223 159 D C 1.702 177.882 176.300 -0.200 0.000 1.186 159 D CA 0.372 54.180 54.000 -0.319 0.000 0.821 159 D CB -0.008 40.497 40.800 -0.492 0.000 1.072 159 D HN 0.335 nan 8.370 nan 0.000 0.518 160 G N -0.496 108.202 108.800 -0.171 0.000 2.162 160 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.260 160 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.260 160 G C 0.590 175.422 174.900 -0.113 0.000 0.976 160 G CA 0.319 45.352 45.100 -0.112 0.000 0.655 160 G HN 0.935 nan 8.290 nan 0.000 0.533 161 G N -0.774 107.931 108.800 -0.158 0.000 2.975 161 G HA2 0.627 4.586 3.960 -0.003 0.000 0.291 161 G HA3 0.627 4.586 3.960 -0.003 0.000 0.291 161 G C 0.346 175.154 174.900 -0.153 0.000 1.334 161 G CA 0.781 45.805 45.100 -0.126 0.000 0.843 161 G HN 0.514 nan 8.290 nan 0.000 0.548 162 D N -1.082 119.251 120.400 -0.112 0.000 2.117 162 D HA -0.193 4.446 4.640 -0.003 0.000 0.197 162 D C 1.939 178.144 176.300 -0.158 0.000 0.987 162 D CA 1.561 55.496 54.000 -0.108 0.000 0.829 162 D CB -0.103 40.661 40.800 -0.061 0.000 0.961 162 D HN 0.444 nan 8.370 nan 0.000 0.460 163 Q N 0.565 120.256 119.800 -0.182 0.000 2.112 163 Q HA -0.166 4.173 4.340 -0.003 0.000 0.206 163 Q C 2.284 178.034 176.000 -0.416 0.000 0.987 163 Q CA 2.149 57.791 55.803 -0.270 0.000 0.858 163 Q CB -0.578 28.024 28.738 -0.228 0.000 0.905 163 Q HN 0.467 nan 8.270 nan 0.000 0.420 164 G N 0.788 109.232 108.800 -0.593 0.000 2.418 164 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.217 164 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.217 164 G C 1.305 175.968 174.900 -0.395 0.000 1.158 164 G CA 0.845 45.304 45.100 -1.069 0.000 0.771 164 G HN 0.363 nan 8.290 nan 0.000 0.545 165 L N 0.502 121.579 121.223 -0.242 0.000 1.994 165 L HA 0.102 4.441 4.340 -0.003 0.000 0.208 165 L C 2.773 179.655 176.870 0.020 0.000 1.071 165 L CA 1.353 56.141 54.840 -0.087 0.000 0.745 165 L CB -0.433 41.561 42.059 -0.109 0.000 0.892 165 L HN 0.181 nan 8.230 nan 0.000 0.431 166 L N -0.553 120.679 121.223 0.015 0.000 2.191 166 L HA -0.206 4.133 4.340 -0.003 0.000 0.212 166 L C 2.232 179.346 176.870 0.407 0.000 1.103 166 L CA 1.027 56.010 54.840 0.239 0.000 0.769 166 L CB -0.735 41.413 42.059 0.148 0.000 0.908 166 L HN 0.454 nan 8.230 nan 0.000 0.438 167 N N -0.694 118.042 118.700 0.059 0.000 2.250 167 N HA -0.097 4.641 4.740 -0.003 0.000 0.181 167 N C 1.755 177.425 175.510 0.267 0.000 1.017 167 N CA 1.561 54.651 53.050 0.066 0.000 0.866 167 N CB 0.073 38.481 38.487 -0.133 0.000 0.985 167 N HN 0.258 nan 8.380 nan 0.000 0.429 168 T N 0.907 115.609 114.554 0.247 0.000 2.746 168 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 168 T C 1.620 176.402 174.700 0.138 0.000 1.039 168 T CA 0.869 63.081 62.100 0.187 0.000 1.142 168 T CB -0.335 68.635 68.868 0.170 0.000 0.866 168 T HN 0.197 nan 8.240 nan 0.000 0.444 169 F N 0.825 120.778 119.950 0.004 0.000 2.098 169 F HA 0.133 4.658 4.527 -0.003 0.000 0.294 169 F C 0.613 176.288 175.800 -0.209 0.000 1.107 169 F CA 0.946 58.836 58.000 -0.183 0.000 1.234 169 F CB -0.039 38.741 39.000 -0.366 0.000 1.002 169 F HN 0.055 nan 8.300 nan 0.000 0.472 170 F N 2.170 122.252 119.950 0.220 0.000 2.871 170 F HA 0.165 4.691 4.527 -0.003 0.000 0.317 170 F C 1.371 177.334 175.800 0.271 0.000 1.193 170 F CA -0.324 57.793 58.000 0.196 0.000 1.311 170 F CB -1.190 37.995 39.000 0.309 0.000 1.380 170 F HN 0.159 nan 8.300 nan 0.000 0.557 171 N N -0.853 117.991 118.700 0.239 0.000 2.609 171 N HA -0.156 4.583 4.740 -0.003 0.000 0.190 171 N C 1.424 177.082 175.510 0.247 0.000 1.157 171 N CA 0.825 54.018 53.050 0.238 0.000 0.918 171 N CB -0.091 38.460 38.487 0.107 0.000 0.978 171 N HN 0.367 nan 8.380 nan 0.000 0.448 172 S N -1.214 114.633 115.700 0.244 0.000 2.575 172 S HA -0.013 4.455 4.470 -0.003 0.000 0.215 172 S C 1.252 176.007 174.600 0.259 0.000 0.966 172 S CA -0.820 57.496 58.200 0.194 0.000 0.911 172 S CB -0.625 62.645 63.200 0.117 0.000 0.780 172 S HN 0.597 nan 8.310 nan 0.000 0.514 173 W N 2.709 124.152 121.300 0.238 0.000 2.342 173 W HA -0.056 4.602 4.660 -0.003 0.000 0.297 173 W C 2.259 178.982 176.519 0.341 0.000 1.213 173 W CA 1.568 59.065 57.345 0.254 0.000 1.251 173 W CB -0.505 29.124 29.460 0.282 0.000 1.136 173 W HN 0.370 nan 8.180 nan 0.000 0.526 174 A N -0.405 122.589 122.820 0.290 0.000 1.902 174 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 174 A C 1.945 179.518 177.584 -0.019 0.000 1.181 174 A CA 2.775 54.877 52.037 0.109 0.000 0.623 174 A CB -1.315 17.861 19.000 0.294 0.000 0.818 174 A HN 0.413 nan 8.150 nan 0.000 0.443 175 T N -4.750 109.808 114.554 0.007 0.000 2.990 175 T HA 0.200 4.548 4.350 -0.003 0.000 0.250 175 T C 0.448 175.103 174.700 -0.074 0.000 1.041 175 T CA 0.651 62.726 62.100 -0.042 0.000 1.010 175 T CB 0.035 68.904 68.868 0.003 0.000 1.003 175 T HN 0.179 nan 8.240 nan 0.000 0.499 176 T N 3.375 117.896 114.554 -0.054 0.000 2.770 176 T HA 0.507 4.856 4.350 -0.003 0.000 0.283 176 T C -1.130 173.524 174.700 -0.077 0.000 0.988 176 T CA -0.345 61.725 62.100 -0.048 0.000 0.957 176 T CB 1.153 70.027 68.868 0.009 0.000 0.930 176 T HN 0.362 nan 8.240 nan 0.000 0.443 177 D N 1.607 121.950 120.400 -0.094 0.000 5.167 177 D HA -0.163 4.476 4.640 -0.003 0.000 0.237 177 D C 0.397 176.603 176.300 -0.156 0.000 1.278 177 D CA 0.018 53.964 54.000 -0.089 0.000 1.266 177 D CB -0.263 40.523 40.800 -0.022 0.000 0.704 177 D HN 0.485 nan 8.370 nan 0.000 0.350 178 I N 3.894 124.345 120.570 -0.198 0.000 2.756 178 I HA -0.086 4.083 4.170 -0.003 0.000 0.262 178 I C 2.186 178.252 176.117 -0.086 0.000 1.225 178 I CA 0.932 62.073 61.300 -0.265 0.000 1.472 178 I CB -0.027 37.841 38.000 -0.221 0.000 1.094 178 I HN 0.370 nan 8.210 nan 0.000 0.454 179 R N 0.622 121.103 120.500 -0.032 0.000 2.189 179 R HA -0.042 4.296 4.340 -0.003 0.000 0.223 179 R C 1.684 178.023 176.300 0.064 0.000 1.092 179 R CA 0.766 56.876 56.100 0.016 0.000 0.989 179 R CB -0.404 29.902 30.300 0.010 0.000 0.876 179 R HN 0.432 nan 8.270 nan 0.000 0.457 180 K N -0.324 120.134 120.400 0.098 0.000 2.444 180 K HA 0.043 4.362 4.320 -0.003 0.000 0.193 180 K C 0.023 176.843 176.600 0.366 0.000 1.024 180 K CA 0.133 56.530 56.287 0.184 0.000 1.077 180 K CB 0.230 32.843 32.500 0.189 0.000 0.833 180 K HN 0.285 nan 8.250 nan 0.000 0.517 181 H N 1.505 120.638 119.070 0.106 0.000 2.787 181 H HA 0.165 4.720 4.556 -0.003 0.000 0.275 181 H C -0.202 175.256 175.328 0.215 0.000 1.183 181 H CA -0.457 55.734 56.048 0.238 0.000 1.290 181 H CB 0.393 30.153 29.762 -0.004 0.000 1.438 181 H HN -0.027 nan 8.280 nan 0.000 0.487 182 L N 5.577 126.977 121.223 0.296 0.000 2.456 182 L HA 0.096 4.435 4.340 -0.003 0.000 0.272 182 L C -1.915 175.116 176.870 0.268 0.000 1.189 182 L CA -1.799 53.136 54.840 0.157 0.000 0.846 182 L CB 0.148 42.245 42.059 0.064 0.000 1.111 182 L HN 0.339 nan 8.230 nan 0.000 0.475 183 P HA -0.065 nan 4.420 nan 0.000 0.268 183 P C 0.414 177.951 177.300 0.395 0.000 1.208 183 P CA 0.054 63.359 63.100 0.341 0.000 0.777 183 P CB 0.428 32.348 31.700 0.368 0.000 0.875 184 F N 3.292 123.346 119.950 0.173 0.000 2.161 184 F HA -0.202 4.324 4.527 -0.003 0.000 0.300 184 F C 1.814 177.686 175.800 0.119 0.000 1.089 184 F CA 1.035 59.124 58.000 0.148 0.000 1.282 184 F CB -0.140 38.929 39.000 0.117 0.000 1.010 184 F HN 0.251 nan 8.300 nan 0.000 0.485 185 I N -2.259 118.324 120.570 0.022 0.000 3.010 185 I HA -0.262 3.907 4.170 -0.003 0.000 0.271 185 I C 0.970 176.916 176.117 -0.285 0.000 1.293 185 I CA 1.200 62.394 61.300 -0.176 0.000 1.452 185 I CB -1.066 36.847 38.000 -0.145 0.000 1.082 185 I HN 0.126 nan 8.210 nan 0.000 0.484 186 Y N 1.198 121.442 120.300 -0.093 0.000 2.457 186 Y HA 0.237 4.785 4.550 -0.003 0.000 0.263 186 Y C 0.785 176.614 175.900 -0.119 0.000 1.164 186 Y CA -0.073 57.979 58.100 -0.081 0.000 1.274 186 Y CB 0.277 38.726 38.460 -0.019 0.000 1.097 186 Y HN 0.320 nan 8.280 nan 0.000 0.523 187 N N 0.535 119.178 118.700 -0.095 0.000 2.820 187 N HA 0.009 4.748 4.740 -0.003 0.000 0.209 187 N C -1.916 173.356 175.510 -0.397 0.000 1.406 187 N CA -0.163 52.810 53.050 -0.128 0.000 0.916 187 N CB -0.279 38.227 38.487 0.031 0.000 1.532 187 N HN 0.030 nan 8.380 nan 0.000 0.559 188 L N 1.626 122.515 121.223 -0.555 0.000 2.407 188 L HA 0.431 4.769 4.340 -0.003 0.000 0.282 188 L C -0.176 176.427 176.870 -0.445 0.000 1.110 188 L CA 0.265 54.627 54.840 -0.797 0.000 0.863 188 L CB 0.043 41.772 42.059 -0.550 0.000 1.207 188 L HN 0.207 nan 8.230 nan 0.000 0.454 189 S N 2.987 118.536 115.700 -0.252 0.000 2.429 189 S HA 0.023 4.491 4.470 -0.003 0.000 0.292 189 S C 1.557 176.091 174.600 -0.111 0.000 1.183 189 S CA 0.318 58.465 58.200 -0.090 0.000 1.088 189 S CB 0.378 63.634 63.200 0.093 0.000 1.018 189 S HN 0.888 nan 8.310 nan 0.000 0.511 190 S N 3.871 119.411 115.700 -0.266 0.000 2.428 190 S HA -0.196 4.272 4.470 -0.003 0.000 0.240 190 S C 1.409 175.929 174.600 -0.132 0.000 1.036 190 S CA 1.211 59.263 58.200 -0.247 0.000 1.009 190 S CB -0.620 62.371 63.200 -0.349 0.000 0.803 190 S HN 0.764 nan 8.310 nan 0.000 0.486 191 I N 1.387 121.909 120.570 -0.081 0.000 2.716 191 I HA -0.035 4.133 4.170 -0.003 0.000 0.259 191 I C 2.252 178.369 176.117 -0.001 0.000 1.172 191 I CA 0.747 62.021 61.300 -0.043 0.000 1.478 191 I CB -0.425 37.566 38.000 -0.015 0.000 1.104 191 I HN 0.290 nan 8.210 nan 0.000 0.439 192 S N 1.313 117.046 115.700 0.055 0.000 2.447 192 S HA -0.044 4.425 4.470 -0.003 0.000 0.233 192 S C 1.999 176.678 174.600 0.132 0.000 1.006 192 S CA 0.754 59.039 58.200 0.141 0.000 0.957 192 S CB -0.237 63.130 63.200 0.279 0.000 0.773 192 S HN 0.347 nan 8.310 nan 0.000 0.507 193 I N 0.240 120.799 120.570 -0.018 0.000 2.462 193 I HA -0.221 3.947 4.170 -0.003 0.000 0.259 193 I C 1.237 177.396 176.117 0.070 0.000 1.156 193 I CA 1.690 62.859 61.300 -0.219 0.000 1.417 193 I CB -0.805 36.805 38.000 -0.650 0.000 1.088 193 I HN 0.352 nan 8.210 nan 0.000 0.442 194 Y N 0.237 120.531 120.300 -0.009 0.000 2.500 194 Y HA 0.130 4.678 4.550 -0.003 0.000 0.246 194 Y C 2.505 178.453 175.900 0.081 0.000 1.146 194 Y CA -0.202 57.916 58.100 0.030 0.000 1.230 194 Y CB -0.370 38.095 38.460 0.009 0.000 1.214 194 Y HN 0.172 nan 8.280 nan 0.000 0.526 195 S N -1.288 114.568 115.700 0.260 0.000 2.395 195 S HA -0.068 4.400 4.470 -0.003 0.000 0.225 195 S C 0.727 175.489 174.600 0.269 0.000 1.027 195 S CA 0.750 59.074 58.200 0.206 0.000 0.965 195 S CB -0.257 63.039 63.200 0.160 0.000 0.812 195 S HN 0.457 nan 8.310 nan 0.000 0.482 196 Y N 1.168 121.550 120.300 0.137 0.000 2.497 196 Y HA 0.375 4.924 4.550 -0.002 0.000 0.333 196 Y C 0.753 176.769 175.900 0.193 0.000 1.046 196 Y CA -0.943 57.235 58.100 0.130 0.000 1.160 196 Y CB 0.371 38.898 38.460 0.111 0.000 1.123 196 Y HN 0.116 nan 8.280 nan 0.000 0.638 197 L N 3.947 125.295 121.223 0.208 0.000 2.051 197 L HA -0.088 4.250 4.340 -0.003 0.000 0.214 197 L C -1.235 175.669 176.870 0.057 0.000 1.076 197 L CA 2.249 57.203 54.840 0.189 0.000 0.758 197 L CB -1.056 41.083 42.059 0.135 0.000 0.890 197 L HN 0.327 nan 8.230 nan 0.000 0.433 198 P HA -0.221 nan 4.420 nan 0.000 0.216 198 P C 1.556 178.678 177.300 -0.298 0.000 1.154 198 P CA 2.257 65.219 63.100 -0.231 0.000 0.865 198 P CB -0.225 31.293 31.700 -0.303 0.000 0.789 199 A N -1.712 120.802 122.820 -0.509 0.000 1.969 199 A HA -0.181 4.138 4.320 -0.003 0.000 0.218 199 A C 2.050 179.700 177.584 0.110 0.000 1.169 199 A CA 1.145 53.084 52.037 -0.164 0.000 0.635 199 A CB -1.750 17.186 19.000 -0.105 0.000 0.810 199 A HN 0.177 nan 8.150 nan 0.000 0.445 200 F N 0.808 120.776 119.950 0.031 0.000 2.186 200 F HA -0.070 4.456 4.527 -0.002 0.000 0.299 200 F C 1.984 177.811 175.800 0.046 0.000 1.090 200 F CA 1.857 59.929 58.000 0.120 0.000 1.307 200 F CB -0.085 39.008 39.000 0.154 0.000 1.019 200 F HN 0.129 nan 8.300 nan 0.000 0.489 201 K N 0.127 120.465 120.400 -0.103 0.000 2.103 201 K HA -0.011 4.308 4.320 -0.003 0.000 0.204 201 K C 2.287 178.695 176.600 -0.320 0.000 1.052 201 K CA 1.058 57.224 56.287 -0.202 0.000 0.945 201 K CB -0.435 32.021 32.500 -0.073 0.000 0.722 201 K HN 0.310 nan 8.250 nan 0.000 0.443 202 A N 0.418 122.992 122.820 -0.411 0.000 1.929 202 A HA -0.041 4.278 4.320 -0.003 0.000 0.216 202 A C 1.472 178.525 177.584 -0.886 0.000 1.176 202 A CA 1.158 52.752 52.037 -0.740 0.000 0.628 202 A CB -0.244 18.108 19.000 -1.081 0.000 0.816 202 A HN 0.285 nan 8.150 nan 0.000 0.444 203 F N -1.852 118.027 119.950 -0.118 0.000 2.767 203 F HA 0.270 4.796 4.527 -0.003 0.000 0.323 203 F C 2.204 177.908 175.800 -0.160 0.000 1.091 203 F CA 0.018 57.966 58.000 -0.087 0.000 1.192 203 F CB -0.125 38.880 39.000 0.008 0.000 1.056 203 F HN 0.200 nan 8.300 nan 0.000 0.571 204 G N 0.649 109.291 108.800 -0.264 0.000 2.479 204 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.220 204 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.220 204 G C 1.784 176.505 174.900 -0.299 0.000 1.115 204 G CA 1.018 45.781 45.100 -0.561 0.000 0.757 204 G HN 0.402 nan 8.290 nan 0.000 0.560 205 A N 1.045 123.729 122.820 -0.226 0.000 2.014 205 A HA 0.026 4.345 4.320 -0.003 0.000 0.218 205 A C 2.018 179.582 177.584 -0.032 0.000 1.163 205 A CA 1.391 53.367 52.037 -0.102 0.000 0.652 205 A CB -0.319 18.621 19.000 -0.100 0.000 0.808 205 A HN 0.422 nan 8.150 nan 0.000 0.449 206 N N 0.531 119.219 118.700 -0.021 0.000 2.571 206 N HA 0.232 4.970 4.740 -0.003 0.000 0.189 206 N C 0.528 176.001 175.510 -0.061 0.000 1.154 206 N CA 0.409 53.448 53.050 -0.017 0.000 0.907 206 N CB -0.217 38.285 38.487 0.025 0.000 0.977 206 N HN 0.475 nan 8.380 nan 0.000 0.449 207 A N 1.007 123.805 122.820 -0.037 0.000 2.573 207 A HA -0.075 4.243 4.320 -0.003 0.000 0.250 207 A C 0.957 178.448 177.584 -0.154 0.000 1.049 207 A CA 0.537 52.523 52.037 -0.084 0.000 0.767 207 A CB 0.229 19.245 19.000 0.026 0.000 0.965 207 A HN 0.315 nan 8.150 nan 0.000 0.514 208 K N 1.291 121.526 120.400 -0.275 0.000 2.365 208 K HA 0.288 4.607 4.320 -0.003 0.000 0.195 208 K C -0.580 175.857 176.600 -0.272 0.000 1.079 208 K CA 0.516 56.613 56.287 -0.316 0.000 0.979 208 K CB 0.704 32.888 32.500 -0.526 0.000 0.929 208 K HN 0.493 nan 8.250 nan 0.000 0.523 209 V N 1.798 121.550 119.914 -0.270 0.000 2.733 209 V HA 0.249 4.367 4.120 -0.003 0.000 0.306 209 V C -0.974 174.933 176.094 -0.312 0.000 1.084 209 V CA -1.014 61.148 62.300 -0.231 0.000 0.905 209 V CB 2.210 33.944 31.823 -0.148 0.000 1.010 209 V HN -0.226 nan 8.190 nan 0.000 0.424 210 V N 3.632 123.333 119.914 -0.355 0.000 2.417 210 V HA 0.440 4.558 4.120 -0.003 0.000 0.291 210 V C -0.241 175.605 176.094 -0.413 0.000 1.024 210 V CA -0.528 61.427 62.300 -0.576 0.000 0.861 210 V CB 1.411 32.662 31.823 -0.952 0.000 0.985 210 V HN 0.949 nan 8.190 nan 0.000 0.436 211 H N 4.539 123.315 119.070 -0.490 0.000 2.541 211 H HA 0.399 4.953 4.556 -0.003 0.000 0.316 211 H C -0.775 174.329 175.328 -0.374 0.000 1.043 211 H CA -0.966 54.915 56.048 -0.279 0.000 1.232 211 H CB 0.899 30.585 29.762 -0.126 0.000 1.406 211 H HN 0.605 nan 8.280 nan 0.000 0.469 212 F N 6.080 126.026 119.950 -0.007 0.000 2.705 212 F HA 0.047 4.572 4.527 -0.003 0.000 0.355 212 F C 0.387 176.014 175.800 -0.288 0.000 1.172 212 F CA -0.461 57.435 58.000 -0.173 0.000 1.332 212 F CB -0.418 38.450 39.000 -0.221 0.000 1.621 212 F HN 0.421 nan 8.300 nan 0.000 0.605 213 L N 1.498 122.460 121.223 -0.434 0.000 2.529 213 L HA 0.433 4.772 4.340 -0.003 0.000 0.287 213 L C 0.728 177.492 176.870 -0.176 0.000 1.241 213 L CA 0.922 55.478 54.840 -0.473 0.000 0.857 213 L CB -0.213 41.551 42.059 -0.492 0.000 1.113 213 L HN 0.590 nan 8.230 nan 0.000 0.504 214 G N 2.802 111.536 108.800 -0.110 0.000 2.655 214 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.680 214 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.680 214 G C 0.077 174.938 174.900 -0.065 0.000 1.302 214 G CA 0.045 45.106 45.100 -0.064 0.000 0.872 214 G HN 0.696 nan 8.290 nan 0.000 0.540 215 Q N -0.458 119.305 119.800 -0.063 0.000 2.045 215 Q HA -0.064 4.274 4.340 -0.003 0.000 0.206 215 Q C 1.658 177.560 176.000 -0.163 0.000 0.991 215 Q CA 2.132 57.886 55.803 -0.081 0.000 0.851 215 Q CB -0.610 28.086 28.738 -0.070 0.000 0.911 215 Q HN 0.739 nan 8.270 nan 0.000 0.418 216 T N 2.852 117.288 114.554 -0.196 0.000 2.743 216 T HA 0.239 4.587 4.350 -0.003 0.000 0.293 216 T C 0.074 174.516 174.700 -0.429 0.000 0.945 216 T CA -0.516 61.382 62.100 -0.336 0.000 1.030 216 T CB 1.117 69.792 68.868 -0.321 0.000 0.912 216 T HN -0.100 nan 8.240 nan 0.000 0.483 217 K N 3.718 123.667 120.400 -0.752 0.000 2.139 217 K HA 0.354 4.672 4.320 -0.003 0.000 0.243 217 K C -1.914 173.945 176.600 -1.234 0.000 0.983 217 K CA -2.785 52.781 56.287 -1.203 0.000 0.890 217 K CB 0.831 32.045 32.500 -2.143 0.000 1.090 217 K HN 0.084 nan 8.250 nan 0.000 0.445 218 P HA -0.141 nan 4.420 nan 0.000 0.216 218 P C 0.647 177.425 177.300 -0.871 0.000 1.150 218 P CA 1.431 63.733 63.100 -1.330 0.000 0.843 218 P CB -0.056 29.967 31.700 -2.795 0.000 0.787 219 W N -2.025 118.714 121.300 -0.936 0.000 3.077 219 W HA 0.205 4.863 4.660 -0.003 0.000 0.245 219 W C 0.798 177.215 176.519 -0.170 0.000 1.316 219 W CA -0.072 56.970 57.345 -0.505 0.000 1.537 219 W CB -1.621 27.529 29.460 -0.516 0.000 1.131 219 W HN -0.161 nan 8.180 nan 0.000 0.695 220 N N -0.228 118.238 118.700 -0.390 0.000 2.280 220 N HA 0.051 4.789 4.740 -0.003 0.000 0.192 220 N C -0.633 174.705 175.510 -0.287 0.000 1.109 220 N CA 0.121 52.961 53.050 -0.351 0.000 0.855 220 N CB -0.212 37.922 38.487 -0.589 0.000 0.974 220 N HN 0.229 nan 8.380 nan 0.000 0.482 221 Y N -0.077 120.250 120.300 0.045 0.000 2.565 221 Y HA 0.424 4.972 4.550 -0.002 0.000 0.325 221 Y C 0.800 176.729 175.900 0.047 0.000 1.221 221 Y CA -0.788 57.342 58.100 0.050 0.000 1.316 221 Y CB 0.944 39.442 38.460 0.063 0.000 1.404 221 Y HN -0.270 nan 8.280 nan 0.000 0.527 222 T N -0.579 114.021 114.554 0.076 0.000 2.863 222 T HA 0.345 4.694 4.350 -0.003 0.000 0.285 222 T C -1.865 172.624 174.700 -0.351 0.000 1.009 222 T CA -0.726 61.297 62.100 -0.129 0.000 0.989 222 T CB 1.340 70.185 68.868 -0.038 0.000 1.004 222 T HN 0.414 nan 8.240 nan 0.000 0.455 223 Y N 1.646 121.497 120.300 -0.750 0.000 2.364 223 Y HA 0.413 4.962 4.550 -0.003 0.000 0.340 223 Y C -0.640 175.069 175.900 -0.318 0.000 0.975 223 Y CA -1.364 56.304 58.100 -0.720 0.000 1.089 223 Y CB 1.374 39.144 38.460 -1.149 0.000 1.192 223 Y HN 0.633 nan 8.280 nan 0.000 0.454 224 D N 4.233 124.297 120.400 -0.559 0.000 2.411 224 D HA 0.076 4.714 4.640 -0.003 0.000 0.225 224 D C 0.960 176.847 176.300 -0.689 0.000 1.156 224 D CA 0.273 54.006 54.000 -0.445 0.000 0.874 224 D CB 1.299 41.919 40.800 -0.301 0.000 1.034 224 D HN 0.866 nan 8.370 nan 0.000 0.502 225 T N 1.812 116.095 114.554 -0.453 0.000 2.737 225 T HA -0.265 4.084 4.350 -0.003 0.000 0.269 225 T C 1.746 176.308 174.700 -0.231 0.000 1.040 225 T CA 1.051 62.963 62.100 -0.313 0.000 1.142 225 T CB 0.146 68.977 68.868 -0.062 0.000 0.861 225 T HN 0.206 nan 8.240 nan 0.000 0.456 226 K N 2.004 122.290 120.400 -0.189 0.000 1.973 226 K HA -0.084 4.235 4.320 -0.003 0.000 0.210 226 K C 2.558 179.077 176.600 -0.134 0.000 1.045 226 K CA 2.266 58.478 56.287 -0.124 0.000 0.937 226 K CB -1.181 31.261 32.500 -0.096 0.000 0.721 226 K HN 0.563 nan 8.250 nan 0.000 0.438 227 T N -1.297 113.155 114.554 -0.172 0.000 3.007 227 T HA 0.004 4.352 4.350 -0.003 0.000 0.270 227 T C 0.383 174.995 174.700 -0.146 0.000 1.107 227 T CA 0.759 62.775 62.100 -0.140 0.000 1.118 227 T CB -0.353 68.433 68.868 -0.136 0.000 0.889 227 T HN 0.374 nan 8.240 nan 0.000 0.506 228 K N 1.236 121.476 120.400 -0.265 0.000 3.125 228 K HA -0.144 4.174 4.320 -0.003 0.000 0.268 228 K C -0.444 176.158 176.600 0.004 0.000 1.078 228 K CA 0.576 56.758 56.287 -0.174 0.000 0.775 228 K CB -1.969 30.550 32.500 0.032 0.000 1.253 228 K HN 0.816 nan 8.250 nan 0.000 0.486 229 S N -2.184 113.420 115.700 -0.160 0.000 2.550 229 S HA 0.589 5.057 4.470 -0.003 0.000 0.270 229 S C -0.006 174.604 174.600 0.017 0.000 1.145 229 S CA -0.912 57.334 58.200 0.075 0.000 0.852 229 S CB 2.032 65.235 63.200 0.004 0.000 1.119 229 S HN 0.130 nan 8.310 nan 0.000 0.465 230 V N 0.418 120.382 119.914 0.083 0.000 2.655 230 V HA 0.421 4.540 4.120 -0.003 0.000 0.300 230 V C 0.754 176.788 176.094 -0.100 0.000 1.044 230 V CA -0.534 61.729 62.300 -0.061 0.000 1.095 230 V CB -0.390 31.318 31.823 -0.190 0.000 0.952 230 V HN 0.979 nan 8.190 nan 0.000 0.485 231 R N 3.050 123.485 120.500 -0.108 0.000 2.351 231 R HA 0.268 4.606 4.340 -0.003 0.000 0.318 231 R C 0.127 176.414 176.300 -0.021 0.000 1.055 231 R CA 0.595 56.653 56.100 -0.070 0.000 0.968 231 R CB 0.370 30.630 30.300 -0.066 0.000 0.974 231 R HN 0.862 nan 8.270 nan 0.000 0.439 232 S N 4.189 119.874 115.700 -0.024 0.000 2.078 232 S HA 0.137 4.606 4.470 -0.003 0.000 0.168 232 S C -1.209 173.388 174.600 -0.005 0.000 1.542 232 S CA -0.773 57.427 58.200 0.001 0.000 1.223 232 S CB 0.172 63.364 63.200 -0.013 0.000 1.152 232 S HN 0.724 nan 8.310 nan 0.000 0.452 233 E N 0.297 120.497 120.200 0.000 0.000 2.235 233 E HA 0.862 5.210 4.350 -0.003 0.000 0.265 233 E C 0.807 177.404 176.600 -0.006 0.000 0.940 233 E CA -0.491 55.902 56.400 -0.012 0.000 0.819 233 E CB 0.761 30.451 29.700 -0.015 0.000 1.206 233 E HN 0.260 nan 8.360 nan 0.000 0.409 234 G N 1.383 110.161 108.800 -0.036 0.000 2.512 234 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.254 234 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.254 234 G C 0.212 175.048 174.900 -0.107 0.000 1.199 234 G CA 0.285 45.354 45.100 -0.051 0.000 0.941 234 G HN 0.803 nan 8.290 nan 0.000 0.569 235 H N 2.107 121.183 119.070 0.010 0.000 2.566 235 H HA 0.275 4.830 4.556 -0.002 0.000 0.280 235 H C 0.198 175.537 175.328 0.018 0.000 1.042 235 H CA 0.357 56.412 56.048 0.012 0.000 1.168 235 H CB -0.124 29.642 29.762 0.007 0.000 1.340 235 H HN 0.356 nan 8.280 nan 0.000 0.597 236 D N 2.431 122.886 120.400 0.092 0.000 2.493 236 D HA -0.010 4.628 4.640 -0.003 0.000 0.240 236 D C -1.315 175.032 176.300 0.078 0.000 1.142 236 D CA -0.817 53.236 54.000 0.087 0.000 0.872 236 D CB 0.498 41.348 40.800 0.083 0.000 1.173 236 D HN 0.289 nan 8.370 nan 0.000 0.467 243 Q N 0.160 119.893 119.800 -0.113 0.000 2.133 243 Q HA -0.195 4.143 4.340 -0.003 0.000 0.208 243 Q C 1.600 177.558 176.000 -0.069 0.000 0.991 243 Q CA 1.885 57.598 55.803 -0.150 0.000 0.867 243 Q CB -1.022 27.525 28.738 -0.318 0.000 0.911 243 Q HN 0.367 nan 8.270 nan 0.000 0.417 244 F N 0.809 120.842 119.950 0.139 0.000 2.163 244 F HA -0.028 4.498 4.527 -0.003 0.000 0.297 244 F C 2.134 178.171 175.800 0.394 0.000 1.094 244 F CA 0.496 58.636 58.000 0.233 0.000 1.290 244 F CB -0.033 39.043 39.000 0.127 0.000 1.017 244 F HN -0.022 nan 8.300 nan 0.000 0.483 245 L N 0.006 121.511 121.223 0.469 0.000 2.191 245 L HA -0.235 4.104 4.340 -0.003 0.000 0.212 245 L C 1.911 179.014 176.870 0.387 0.000 1.103 245 L CA 0.829 55.851 54.840 0.303 0.000 0.769 245 L CB -0.597 41.482 42.059 0.032 0.000 0.908 245 L HN 0.163 nan 8.230 nan 0.000 0.438 246 N N -0.602 118.281 118.700 0.305 0.000 2.250 246 N HA -0.095 4.643 4.740 -0.003 0.000 0.181 246 N C 1.903 177.580 175.510 0.280 0.000 1.017 246 N CA 1.028 54.252 53.050 0.291 0.000 0.866 246 N CB -0.311 38.308 38.487 0.221 0.000 0.985 246 N HN 0.087 nan 8.380 nan 0.000 0.429 247 V N -0.003 120.089 119.914 0.297 0.000 2.343 247 V HA -0.203 3.916 4.120 -0.003 0.000 0.247 247 V C 2.007 178.251 176.094 0.250 0.000 1.051 247 V CA 1.289 63.748 62.300 0.265 0.000 1.036 247 V CB -0.608 31.406 31.823 0.317 0.000 0.654 247 V HN 0.378 nan 8.190 nan 0.000 0.451 248 W N -0.286 121.093 121.300 0.132 0.000 2.333 248 W HA -0.216 4.443 4.660 -0.002 0.000 0.316 248 W C 2.260 178.696 176.519 -0.139 0.000 1.215 248 W CA 1.710 59.036 57.345 -0.032 0.000 1.278 248 W CB -0.391 28.933 29.460 -0.227 0.000 1.154 248 W HN 0.261 nan 8.180 nan 0.000 0.486 249 W N 0.503 121.927 121.300 0.206 0.000 2.402 249 W HA -0.174 4.484 4.660 -0.003 0.000 0.286 249 W C 2.389 178.724 176.519 -0.306 0.000 1.221 249 W CA 1.417 58.666 57.345 -0.160 0.000 1.257 249 W CB -0.707 28.292 29.460 -0.768 0.000 1.120 249 W HN -0.103 nan 8.180 nan 0.000 0.551 250 D N 0.565 120.996 120.400 0.051 0.000 2.084 250 D HA -0.188 4.450 4.640 -0.003 0.000 0.194 250 D C 1.929 178.248 176.300 0.032 0.000 0.990 250 D CA 1.622 55.682 54.000 0.100 0.000 0.826 250 D CB -0.448 40.433 40.800 0.136 0.000 0.971 250 D HN 0.102 nan 8.370 nan 0.000 0.453 251 I N -0.110 120.435 120.570 -0.043 0.000 2.335 251 I HA -0.246 3.922 4.170 -0.003 0.000 0.251 251 I C 2.248 178.264 176.117 -0.170 0.000 1.129 251 I CA 0.616 61.843 61.300 -0.122 0.000 1.402 251 I CB -0.330 37.565 38.000 -0.176 0.000 1.069 251 I HN 0.013 nan 8.210 nan 0.000 0.424 252 F N 1.731 121.425 119.950 -0.427 0.000 2.084 252 F HA -0.192 4.334 4.527 -0.002 0.000 0.296 252 F C 2.611 178.334 175.800 -0.129 0.000 1.111 252 F CA 1.903 59.648 58.000 -0.425 0.000 1.224 252 F CB -0.636 37.963 39.000 -0.669 0.000 0.991 252 F HN -0.094 nan 8.300 nan 0.000 0.471 253 T N -0.670 113.911 114.554 0.045 0.000 2.746 253 T HA -0.150 4.199 4.350 -0.003 0.000 0.267 253 T C 1.839 176.524 174.700 -0.025 0.000 1.039 253 T CA 2.051 64.192 62.100 0.069 0.000 1.142 253 T CB -0.492 68.575 68.868 0.332 0.000 0.866 253 T HN 0.293 nan 8.240 nan 0.000 0.444 254 T N 1.263 115.804 114.554 -0.021 0.000 2.852 254 T HA 0.025 4.373 4.350 -0.003 0.000 0.256 254 T C 2.414 177.059 174.700 -0.091 0.000 1.038 254 T CA 1.098 63.177 62.100 -0.036 0.000 1.141 254 T CB -0.153 68.709 68.868 -0.010 0.000 0.869 254 T HN 0.287 nan 8.240 nan 0.000 0.439 255 S N 0.662 116.285 115.700 -0.128 0.000 2.427 255 S HA 0.088 4.556 4.470 -0.003 0.000 0.224 255 S C 2.275 176.758 174.600 -0.195 0.000 1.047 255 S CA 0.283 58.396 58.200 -0.145 0.000 0.953 255 S CB -0.131 62.986 63.200 -0.138 0.000 0.824 255 S HN 0.208 nan 8.310 nan 0.000 0.502 256 V N 1.646 121.380 119.914 -0.299 0.000 2.446 256 V HA -0.018 4.100 4.120 -0.003 0.000 0.244 256 V C 2.301 178.126 176.094 -0.449 0.000 1.039 256 V CA 0.915 62.987 62.300 -0.381 0.000 1.045 256 V CB -0.637 30.930 31.823 -0.427 0.000 0.681 256 V HN 0.289 nan 8.190 nan 0.000 0.459 257 V N 0.559 120.128 119.914 -0.575 0.000 2.332 257 V HA -0.167 3.952 4.120 -0.003 0.000 0.248 257 V C 0.222 176.200 176.094 -0.193 0.000 1.055 257 V CA 2.448 64.511 62.300 -0.396 0.000 1.038 257 V CB -1.904 29.737 31.823 -0.303 0.000 0.651 257 V HN 0.501 nan 8.190 nan 0.000 0.450 258 P HA -0.176 nan 4.420 nan 0.000 0.215 258 P C 1.946 179.196 177.300 -0.084 0.000 1.157 258 P CA 1.326 64.370 63.100 -0.093 0.000 0.874 258 P CB -0.070 31.579 31.700 -0.084 0.000 0.790 259 L N -1.269 119.894 121.223 -0.101 0.000 2.017 259 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 259 L C 1.017 177.847 176.870 -0.067 0.000 1.073 259 L CA 1.276 56.069 54.840 -0.078 0.000 0.745 259 L CB -1.080 40.928 42.059 -0.085 0.000 0.894 259 L HN -0.151 nan 8.230 nan 0.000 0.432 260 L N 1.358 122.526 121.223 -0.091 0.000 2.529 260 L HA -0.061 4.277 4.340 -0.003 0.000 0.287 260 L C 0.409 177.260 176.870 -0.031 0.000 1.241 260 L CA 0.116 54.919 54.840 -0.061 0.000 0.857 260 L CB 0.055 42.065 42.059 -0.083 0.000 1.113 260 L HN 0.522 nan 8.230 nan 0.000 0.504 261 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 261 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 261 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 261 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481