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 2h9p_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.270 176.094 0.294 0.000 1.182 31 V CA 0.000 62.424 62.300 0.207 0.000 1.235 31 V CB 0.000 31.958 31.823 0.225 0.000 1.184 32 K N 5.512 126.007 120.400 0.158 0.000 2.375 32 K HA 0.835 5.155 4.320 0.001 0.000 0.249 32 K C -2.758 173.806 176.600 -0.060 0.000 0.942 32 K CA -1.541 54.722 56.287 -0.039 0.000 0.806 32 K CB 3.072 35.517 32.500 -0.091 0.000 1.227 32 K HN 0.720 nan 8.250 nan 0.000 0.430 33 P HA 0.119 nan 4.420 nan 0.000 0.277 33 P C -1.011 176.194 177.300 -0.159 0.000 1.271 33 P CA -0.418 62.587 63.100 -0.158 0.000 0.795 33 P CB 0.470 32.013 31.700 -0.262 0.000 1.101 34 N N -0.515 118.074 118.700 -0.185 0.000 2.679 34 N HA 0.074 4.814 4.740 0.001 0.000 0.302 34 N C -0.999 174.420 175.510 -0.152 0.000 1.941 34 N CA -0.594 52.374 53.050 -0.136 0.000 0.875 34 N CB -0.940 37.490 38.487 -0.095 0.000 1.278 34 N HN 0.204 nan 8.380 nan 0.000 0.490 35 Y N 1.377 121.642 120.300 -0.059 0.000 2.721 35 Y HA 0.249 4.799 4.550 0.001 0.000 0.329 35 Y C 1.029 176.992 175.900 0.106 0.000 1.211 35 Y CA 0.323 58.437 58.100 0.024 0.000 1.512 35 Y CB 0.511 38.943 38.460 -0.047 0.000 1.249 35 Y HN 0.461 nan 8.280 nan 0.000 0.549 36 A N 4.170 127.165 122.820 0.291 0.000 2.386 36 A HA 0.571 4.891 4.320 0.001 0.000 0.311 36 A C -1.367 176.367 177.584 0.251 0.000 1.068 36 A CA -0.943 51.242 52.037 0.246 0.000 0.743 36 A CB 1.035 20.074 19.000 0.066 0.000 1.258 36 A HN 0.658 nan 8.150 nan 0.000 0.429 37 L N 1.811 123.099 121.223 0.107 0.000 2.513 37 L HA 0.208 4.548 4.340 0.001 0.000 0.272 37 L C 0.822 177.482 176.870 -0.350 0.000 1.187 37 L CA 0.892 55.493 54.840 -0.399 0.000 0.895 37 L CB 0.123 41.806 42.059 -0.627 0.000 1.147 37 L HN 0.757 nan 8.230 nan 0.000 0.483 38 K N 4.492 124.630 120.400 -0.437 0.000 2.325 38 K HA 0.303 4.623 4.320 0.001 0.000 0.203 38 K C -0.427 175.532 176.600 -1.069 0.000 1.128 38 K CA 0.769 56.652 56.287 -0.673 0.000 0.931 38 K CB 0.331 32.501 32.500 -0.550 0.000 1.125 38 K HN 0.436 nan 8.250 nan 0.000 0.487 39 F N 0.173 119.996 119.950 -0.211 0.000 2.613 39 F HA 0.348 4.875 4.527 0.000 0.000 0.310 39 F C -0.333 175.303 175.800 -0.273 0.000 1.085 39 F CA -0.870 57.021 58.000 -0.182 0.000 0.945 39 F CB 2.087 41.029 39.000 -0.097 0.000 1.298 39 F HN -0.390 nan 8.300 nan 0.000 0.455 40 T N 3.496 118.028 114.554 -0.036 0.000 2.792 40 T HA 0.601 4.952 4.350 0.001 0.000 0.280 40 T C -1.087 173.546 174.700 -0.111 0.000 0.990 40 T CA -0.468 61.549 62.100 -0.139 0.000 0.960 40 T CB 0.998 69.770 68.868 -0.160 0.000 0.939 40 T HN 0.162 nan 8.240 nan 0.000 0.439 41 L N 3.420 124.500 121.223 -0.239 0.000 2.276 41 L HA 0.706 5.047 4.340 0.001 0.000 0.286 41 L C 0.334 177.017 176.870 -0.313 0.000 1.024 41 L CA -0.600 53.980 54.840 -0.432 0.000 0.826 41 L CB 0.556 41.972 42.059 -1.071 0.000 1.211 41 L HN 0.793 nan 8.230 nan 0.000 0.422 42 A N 1.691 124.472 122.820 -0.065 0.000 2.324 42 A HA 0.868 5.188 4.320 0.001 0.000 0.330 42 A C 0.764 178.453 177.584 0.175 0.000 1.165 42 A CA 0.424 52.484 52.037 0.038 0.000 0.813 42 A CB 1.351 20.365 19.000 0.022 0.000 1.197 42 A HN 0.874 nan 8.150 nan 0.000 0.484 43 G N 0.153 109.034 108.800 0.134 0.000 3.724 43 G HA2 0.007 3.967 3.960 0.001 0.000 0.212 43 G HA3 0.007 3.967 3.960 0.001 0.000 0.212 43 G C 0.142 175.033 174.900 -0.015 0.000 0.928 43 G CA -0.381 44.733 45.100 0.023 0.000 0.879 43 G HN 0.748 nan 8.290 nan 0.000 0.424 44 H N 1.652 120.803 119.070 0.135 0.000 2.790 44 H HA 0.316 4.873 4.556 0.001 0.000 0.358 44 H C 1.572 176.916 175.328 0.027 0.000 1.103 44 H CA 1.397 57.489 56.048 0.074 0.000 1.426 44 H CB 1.617 31.431 29.762 0.087 0.000 1.424 44 H HN 0.297 nan 8.280 nan 0.000 0.599 45 T N -0.256 114.384 114.554 0.145 0.000 3.069 45 T HA 0.272 4.622 4.350 0.001 0.000 0.252 45 T C 0.555 175.285 174.700 0.049 0.000 1.053 45 T CA -0.085 62.055 62.100 0.066 0.000 0.964 45 T CB 0.743 69.630 68.868 0.033 0.000 1.005 45 T HN 0.372 nan 8.240 nan 0.000 0.532 46 K N 0.056 120.488 120.400 0.055 0.000 2.318 46 K HA 0.753 5.074 4.320 0.001 0.000 0.265 46 K C -0.837 175.756 176.600 -0.012 0.000 1.055 46 K CA -1.090 55.203 56.287 0.011 0.000 0.896 46 K CB 1.497 33.991 32.500 -0.010 0.000 1.479 46 K HN 0.088 nan 8.250 nan 0.000 0.449 47 A N 1.017 123.812 122.820 -0.041 0.000 2.540 47 A HA 0.199 4.520 4.320 0.001 0.000 0.239 47 A C -0.033 177.477 177.584 -0.123 0.000 1.061 47 A CA -0.096 51.899 52.037 -0.070 0.000 0.758 47 A CB -0.206 18.750 19.000 -0.074 0.000 0.991 47 A HN 0.321 nan 8.150 nan 0.000 0.502 48 V N 3.081 122.914 119.914 -0.135 0.000 2.649 48 V HA 0.272 4.392 4.120 0.001 0.000 0.292 48 V C 1.364 177.364 176.094 -0.156 0.000 1.055 48 V CA 0.687 62.864 62.300 -0.206 0.000 1.023 48 V CB 1.261 33.002 31.823 -0.136 0.000 0.992 48 V HN 1.187 nan 8.190 nan 0.000 0.480 49 S N 1.482 117.086 115.700 -0.160 0.000 2.527 49 S HA 0.232 4.702 4.470 0.001 0.000 0.227 49 S C 0.653 175.243 174.600 -0.017 0.000 1.059 49 S CA 0.324 58.478 58.200 -0.077 0.000 0.919 49 S CB 0.515 63.658 63.200 -0.096 0.000 0.805 49 S HN 0.760 nan 8.310 nan 0.000 0.500 50 S N 0.439 116.059 115.700 -0.133 0.000 2.535 50 S HA 0.599 5.069 4.470 0.001 0.000 0.272 50 S C -1.435 172.999 174.600 -0.277 0.000 1.149 50 S CA -0.354 57.657 58.200 -0.314 0.000 0.888 50 S CB 1.527 64.576 63.200 -0.252 0.000 1.110 50 S HN 0.994 nan 8.310 nan 0.000 0.463 51 V N 1.753 121.447 119.914 -0.366 0.000 2.735 51 V HA 0.891 5.011 4.120 0.001 0.000 0.310 51 V C -1.315 174.647 176.094 -0.220 0.000 1.061 51 V CA -0.790 61.374 62.300 -0.226 0.000 0.913 51 V CB 1.926 33.620 31.823 -0.215 0.000 1.005 51 V HN 0.787 nan 8.190 nan 0.000 0.428 52 K N 3.251 123.614 120.400 -0.062 0.000 2.525 52 K HA 0.550 4.871 4.320 0.001 0.000 0.254 52 K C -1.618 175.144 176.600 0.269 0.000 0.934 52 K CA -0.262 56.105 56.287 0.132 0.000 0.802 52 K CB 2.520 35.215 32.500 0.325 0.000 1.295 52 K HN 0.676 nan 8.250 nan 0.000 0.433 53 F N 1.543 121.625 119.950 0.221 0.000 2.399 53 F HA 0.118 4.645 4.527 0.000 0.000 0.342 53 F C 1.477 177.043 175.800 -0.391 0.000 1.106 53 F CA 0.009 58.019 58.000 0.016 0.000 1.196 53 F CB 0.957 39.897 39.000 -0.100 0.000 1.163 53 F HN 0.427 nan 8.300 nan 0.000 0.547 54 S N 3.130 118.392 115.700 -0.731 0.000 2.560 54 S HA 0.113 4.584 4.470 0.001 0.000 0.284 54 S C -1.972 172.280 174.600 -0.580 0.000 1.327 54 S CA -1.022 56.291 58.200 -1.478 0.000 1.055 54 S CB 0.888 63.147 63.200 -1.568 0.000 0.868 54 S HN 0.406 nan 8.310 nan 0.000 0.506 55 P HA -0.126 nan 4.420 nan 0.000 0.219 55 P C 0.930 178.116 177.300 -0.190 0.000 1.146 55 P CA 1.223 64.212 63.100 -0.186 0.000 0.808 55 P CB -0.222 31.433 31.700 -0.076 0.000 0.779 56 N N -1.161 117.412 118.700 -0.212 0.000 2.461 56 N HA 0.045 4.785 4.740 0.001 0.000 0.188 56 N C 1.306 176.717 175.510 -0.166 0.000 1.134 56 N CA 0.879 53.843 53.050 -0.143 0.000 0.878 56 N CB -1.108 37.327 38.487 -0.088 0.000 0.972 56 N HN 0.175 nan 8.380 nan 0.000 0.456 57 G N -0.052 108.572 108.800 -0.294 0.000 2.179 57 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 57 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 57 G C 0.863 175.619 174.900 -0.240 0.000 0.977 57 G CA 0.473 45.358 45.100 -0.359 0.000 0.641 57 G HN 0.396 nan 8.290 nan 0.000 0.533 58 E N -0.984 118.999 120.200 -0.361 0.000 2.170 58 E HA 0.093 4.443 4.350 0.001 0.000 0.191 58 E C 0.744 176.828 176.600 -0.860 0.000 0.981 58 E CA 0.747 56.735 56.400 -0.686 0.000 0.830 58 E CB 0.155 29.233 29.700 -1.036 0.000 0.775 58 E HN 0.740 nan 8.360 nan 0.000 0.470 59 W N -0.025 121.232 121.300 -0.071 0.000 2.962 59 W HA 0.495 5.155 4.660 0.000 0.000 0.341 59 W C -0.802 175.820 176.519 0.171 0.000 1.155 59 W CA -1.038 56.343 57.345 0.061 0.000 1.165 59 W CB 0.999 30.530 29.460 0.118 0.000 1.435 59 W HN -0.212 nan 8.180 nan 0.000 0.546 60 L N 2.519 124.076 121.223 0.557 0.000 2.333 60 L HA 0.860 5.201 4.340 0.001 0.000 0.280 60 L C -0.400 176.809 176.870 0.564 0.000 1.004 60 L CA -0.555 54.501 54.840 0.361 0.000 0.820 60 L CB 1.136 43.214 42.059 0.032 0.000 1.247 60 L HN 0.502 nan 8.230 nan 0.000 0.416 61 A N 3.266 126.405 122.820 0.532 0.000 2.312 61 A HA 0.840 5.160 4.320 0.001 0.000 0.326 61 A C -0.482 177.217 177.584 0.192 0.000 1.172 61 A CA -0.087 52.096 52.037 0.243 0.000 0.821 61 A CB 0.858 19.746 19.000 -0.185 0.000 1.166 61 A HN 0.827 nan 8.150 nan 0.000 0.493 62 S N 0.836 116.688 115.700 0.254 0.000 2.568 62 S HA 0.847 5.318 4.470 0.001 0.000 0.293 62 S C -0.324 174.366 174.600 0.149 0.000 1.089 62 S CA -0.079 58.263 58.200 0.237 0.000 0.945 62 S CB 1.581 65.090 63.200 0.515 0.000 1.077 62 S HN 1.650 nan 8.310 nan 0.000 0.485 63 S N 0.494 116.172 115.700 -0.035 0.000 2.599 63 S HA 0.895 5.365 4.470 0.001 0.000 0.294 63 S C -0.570 173.840 174.600 -0.316 0.000 1.094 63 S CA -0.699 57.430 58.200 -0.119 0.000 0.931 63 S CB 1.611 64.757 63.200 -0.091 0.000 1.093 63 S HN 1.266 nan 8.310 nan 0.000 0.488 64 S N -0.385 115.125 115.700 -0.316 0.000 2.570 64 S HA 0.640 5.110 4.470 0.001 0.000 0.270 64 S C 0.844 175.336 174.600 -0.180 0.000 1.149 64 S CA -0.175 57.810 58.200 -0.358 0.000 0.837 64 S CB 1.053 63.854 63.200 -0.664 0.000 1.124 64 S HN 1.616 nan 8.310 nan 0.000 0.465 65 A N 1.761 124.495 122.820 -0.144 0.000 2.139 65 A HA -0.120 4.200 4.320 0.001 0.000 0.221 65 A C 1.360 178.906 177.584 -0.063 0.000 1.159 65 A CA 2.260 54.237 52.037 -0.099 0.000 0.662 65 A CB -0.953 18.000 19.000 -0.078 0.000 0.796 65 A HN 0.931 nan 8.150 nan 0.000 0.463 66 D N -1.427 118.947 120.400 -0.042 0.000 2.352 66 D HA -0.025 4.615 4.640 0.001 0.000 0.232 66 D C 0.599 176.913 176.300 0.023 0.000 1.055 66 D CA 0.569 54.575 54.000 0.010 0.000 0.891 66 D CB -0.480 40.359 40.800 0.065 0.000 0.897 66 D HN 0.546 nan 8.370 nan 0.000 0.529 67 K N -1.598 118.803 120.400 0.003 0.000 3.512 67 K HA -0.156 4.165 4.320 0.001 0.000 0.309 67 K C -0.327 176.310 176.600 0.062 0.000 1.350 67 K CA 0.654 56.962 56.287 0.036 0.000 0.960 67 K CB -1.927 30.606 32.500 0.054 0.000 1.290 67 K HN 0.294 nan 8.250 nan 0.000 0.454 68 L N 0.971 122.228 121.223 0.057 0.000 2.333 68 L HA 0.628 4.968 4.340 0.001 0.000 0.269 68 L C 0.177 177.094 176.870 0.078 0.000 1.010 68 L CA -1.227 53.645 54.840 0.054 0.000 0.818 68 L CB 1.592 43.697 42.059 0.078 0.000 1.306 68 L HN -0.030 nan 8.230 nan 0.000 0.430 69 I N 1.632 122.166 120.570 -0.060 0.000 2.404 69 I HA 0.371 4.541 4.170 0.001 0.000 0.293 69 I C -0.408 175.644 176.117 -0.108 0.000 0.992 69 I CA -0.504 60.738 61.300 -0.096 0.000 1.149 69 I CB 1.648 39.428 38.000 -0.367 0.000 1.315 69 I HN 0.497 nan 8.210 nan 0.000 0.446 70 K N 6.297 126.695 120.400 -0.003 0.000 2.259 70 K HA 0.640 4.961 4.320 0.001 0.000 0.252 70 K C -1.158 175.251 176.600 -0.318 0.000 0.936 70 K CA -0.818 55.328 56.287 -0.235 0.000 0.810 70 K CB 2.476 34.753 32.500 -0.371 0.000 1.143 70 K HN 0.333 nan 8.250 nan 0.000 0.427 71 I N 2.020 122.231 120.570 -0.599 0.000 2.412 71 I HA 0.421 4.591 4.170 0.001 0.000 0.296 71 I C -0.950 174.808 176.117 -0.598 0.000 0.987 71 I CA -0.806 60.240 61.300 -0.423 0.000 1.180 71 I CB 0.801 38.513 38.000 -0.479 0.000 1.340 71 I HN 0.594 nan 8.210 nan 0.000 0.455 72 W N 2.671 124.024 121.300 0.089 0.000 3.032 72 W HA 0.631 5.292 4.660 0.001 0.000 0.335 72 W C 0.405 177.129 176.519 0.343 0.000 1.154 72 W CA -1.089 56.344 57.345 0.147 0.000 1.204 72 W CB 1.090 30.620 29.460 0.117 0.000 1.416 72 W HN 0.674 nan 8.180 nan 0.000 0.521 73 G N 0.802 109.899 108.800 0.495 0.000 2.313 73 G HA2 0.361 4.322 3.960 0.001 0.000 0.250 73 G HA3 0.361 4.322 3.960 0.001 0.000 0.250 73 G C 0.809 175.781 174.900 0.119 0.000 1.281 73 G CA 0.206 45.455 45.100 0.248 0.000 0.917 73 G HN 0.839 nan 8.290 nan 0.000 0.501 74 A N 2.777 125.576 122.820 -0.035 0.000 2.015 74 A HA 0.002 4.323 4.320 0.001 0.000 0.219 74 A C 1.735 179.212 177.584 -0.179 0.000 1.163 74 A CA 1.223 53.237 52.037 -0.038 0.000 0.646 74 A CB -0.231 18.683 19.000 -0.143 0.000 0.806 74 A HN 0.744 nan 8.150 nan 0.000 0.448 75 Y N -0.097 120.217 120.300 0.023 0.000 2.503 75 Y HA 0.076 4.626 4.550 0.001 0.000 0.277 75 Y C 1.541 177.409 175.900 -0.052 0.000 1.102 75 Y CA 0.619 58.713 58.100 -0.010 0.000 1.261 75 Y CB 0.154 38.578 38.460 -0.060 0.000 1.096 75 Y HN 0.537 nan 8.280 nan 0.000 0.546 76 D N -2.491 117.842 120.400 -0.111 0.000 2.469 76 D HA 0.197 4.837 4.640 0.001 0.000 0.213 76 D C 1.817 177.492 176.300 -1.041 0.000 1.135 76 D CA 0.560 54.232 54.000 -0.547 0.000 0.834 76 D CB -0.052 40.622 40.800 -0.211 0.000 1.009 76 D HN 0.205 nan 8.370 nan 0.000 0.507 77 G N 1.229 109.715 108.800 -0.523 0.000 2.186 77 G HA2 -0.393 3.567 3.960 0.001 0.000 0.266 77 G HA3 -0.393 3.567 3.960 0.001 0.000 0.266 77 G C 0.271 175.188 174.900 0.029 0.000 0.982 77 G CA 0.558 45.497 45.100 -0.268 0.000 0.670 77 G HN 0.633 nan 8.290 nan 0.000 0.533 78 K N 0.255 120.671 120.400 0.027 0.000 2.379 78 K HA 0.338 4.659 4.320 0.001 0.000 0.284 78 K C 0.366 177.142 176.600 0.293 0.000 1.044 78 K CA -0.893 55.486 56.287 0.153 0.000 0.974 78 K CB 0.001 32.547 32.500 0.077 0.000 0.962 78 K HN 0.122 nan 8.250 nan 0.000 0.474 79 F N 4.094 124.168 119.950 0.205 0.000 2.612 79 F HA -0.074 4.453 4.527 0.001 0.000 0.389 79 F C 1.011 176.742 175.800 -0.115 0.000 1.055 79 F CA 0.539 58.507 58.000 -0.054 0.000 1.232 79 F CB 0.849 39.729 39.000 -0.200 0.000 1.044 79 F HN 0.811 nan 8.300 nan 0.000 0.560 80 E N 4.459 123.942 120.200 -1.194 0.000 2.121 80 E HA 0.193 4.543 4.350 0.001 0.000 0.194 80 E C -0.629 175.216 176.600 -1.258 0.000 0.940 80 E CA 0.774 56.643 56.400 -0.885 0.000 0.884 80 E CB 0.229 29.588 29.700 -0.568 0.000 0.874 80 E HN 0.661 nan 8.360 nan 0.000 0.471 81 K N -1.923 117.574 120.400 -1.505 0.000 2.615 81 K HA 0.474 4.795 4.320 0.001 0.000 0.291 81 K C -1.446 174.808 176.600 -0.577 0.000 1.017 81 K CA -0.871 54.847 56.287 -0.948 0.000 0.882 81 K CB 1.432 33.625 32.500 -0.511 0.000 1.522 81 K HN -0.113 nan 8.250 nan 0.000 0.412 82 T N 1.444 115.901 114.554 -0.161 0.000 2.797 82 T HA 0.523 4.873 4.350 0.001 0.000 0.279 82 T C -0.417 174.144 174.700 -0.232 0.000 0.991 82 T CA -0.639 61.381 62.100 -0.133 0.000 0.979 82 T CB 0.417 69.267 68.868 -0.029 0.000 0.943 82 T HN 0.397 nan 8.240 nan 0.000 0.444 83 I N 3.305 123.674 120.570 -0.335 0.000 2.378 83 I HA 0.493 4.663 4.170 0.001 0.000 0.291 83 I C 0.304 176.125 176.117 -0.494 0.000 0.992 83 I CA -0.465 60.537 61.300 -0.498 0.000 1.154 83 I CB 1.547 39.075 38.000 -0.788 0.000 1.315 83 I HN 0.689 nan 8.210 nan 0.000 0.448 84 S N 3.196 118.688 115.700 -0.346 0.000 2.627 84 S HA 0.933 5.403 4.470 0.001 0.000 0.283 84 S C 0.067 174.690 174.600 0.040 0.000 1.127 84 S CA 0.064 58.178 58.200 -0.144 0.000 0.863 84 S CB 2.414 65.576 63.200 -0.063 0.000 1.121 84 S HN 0.977 nan 8.310 nan 0.000 0.479 85 G N 0.128 109.005 108.800 0.130 0.000 3.465 85 G HA2 0.013 3.974 3.960 0.001 0.000 0.219 85 G HA3 0.013 3.974 3.960 0.001 0.000 0.219 85 G C -0.160 174.810 174.900 0.117 0.000 0.984 85 G CA -0.552 44.658 45.100 0.183 0.000 0.864 85 G HN 0.790 nan 8.290 nan 0.000 0.485 86 H N 1.141 120.333 119.070 0.203 0.000 2.871 86 H HA 0.269 4.826 4.556 0.001 0.000 0.355 86 H C 1.019 176.385 175.328 0.064 0.000 1.092 86 H CA 0.719 56.840 56.048 0.123 0.000 1.420 86 H CB 1.414 31.246 29.762 0.117 0.000 1.400 86 H HN 0.227 nan 8.280 nan 0.000 0.604 87 K N 1.822 122.337 120.400 0.191 0.000 2.361 87 K HA 0.199 4.519 4.320 0.001 0.000 0.196 87 K C 0.251 176.894 176.600 0.071 0.000 1.039 87 K CA 0.498 56.847 56.287 0.103 0.000 1.001 87 K CB 0.596 33.144 32.500 0.080 0.000 0.795 87 K HN 0.330 nan 8.250 nan 0.000 0.495 88 L N -1.738 119.524 121.223 0.066 0.000 2.389 88 L HA 0.392 4.732 4.340 0.001 0.000 0.249 88 L C 0.226 177.065 176.870 -0.052 0.000 1.083 88 L CA -1.430 53.405 54.840 -0.007 0.000 0.876 88 L CB 1.319 43.358 42.059 -0.032 0.000 1.489 88 L HN -0.053 nan 8.230 nan 0.000 0.412 89 G N 0.504 109.242 108.800 -0.103 0.000 2.559 89 G HA2 0.364 4.324 3.960 0.001 0.000 0.235 89 G HA3 0.364 4.324 3.960 0.001 0.000 0.235 89 G C -0.526 174.265 174.900 -0.182 0.000 1.266 89 G CA -0.227 44.797 45.100 -0.126 0.000 0.847 89 G HN 0.347 nan 8.290 nan 0.000 0.583 90 I N 0.812 121.277 120.570 -0.175 0.000 2.359 90 I HA 0.158 4.328 4.170 0.001 0.000 0.294 90 I C 0.884 176.893 176.117 -0.181 0.000 0.987 90 I CA -0.438 60.734 61.300 -0.214 0.000 1.225 90 I CB 2.046 39.947 38.000 -0.164 0.000 1.366 90 I HN 0.452 nan 8.210 nan 0.000 0.466 91 S N 2.376 117.957 115.700 -0.199 0.000 2.492 91 S HA 0.097 4.567 4.470 0.001 0.000 0.218 91 S C 0.016 174.514 174.600 -0.170 0.000 1.016 91 S CA 0.240 58.285 58.200 -0.260 0.000 0.916 91 S CB 0.007 62.918 63.200 -0.482 0.000 0.791 91 S HN 0.727 nan 8.310 nan 0.000 0.513 92 D N -0.685 119.667 120.400 -0.079 0.000 2.623 92 D HA 0.539 5.180 4.640 0.001 0.000 0.241 92 D C -1.742 174.580 176.300 0.036 0.000 1.241 92 D CA -0.292 53.738 54.000 0.050 0.000 0.788 92 D CB 2.193 43.070 40.800 0.129 0.000 1.413 92 D HN -0.066 nan 8.370 nan 0.000 0.429 93 V N 0.451 120.394 119.914 0.050 0.000 3.012 93 V HA 0.946 5.066 4.120 0.001 0.000 0.307 93 V C -1.655 174.482 176.094 0.070 0.000 1.166 93 V CA -0.052 62.266 62.300 0.031 0.000 0.974 93 V CB 1.712 33.501 31.823 -0.058 0.000 1.040 93 V HN 0.897 nan 8.190 nan 0.000 0.428 94 A N 4.344 127.229 122.820 0.108 0.000 2.549 94 A HA 0.841 5.162 4.320 0.001 0.000 0.297 94 A C -1.942 175.847 177.584 0.342 0.000 1.061 94 A CA -0.593 51.602 52.037 0.262 0.000 0.690 94 A CB 1.274 20.496 19.000 0.370 0.000 1.287 94 A HN 0.872 nan 8.150 nan 0.000 0.402 95 W N 1.478 122.990 121.300 0.353 0.000 2.381 95 W HA 0.526 5.186 4.660 0.000 0.000 0.329 95 W C 1.062 177.615 176.519 0.056 0.000 1.157 95 W CA 0.294 57.778 57.345 0.231 0.000 1.240 95 W CB 1.655 31.204 29.460 0.148 0.000 1.199 95 W HN 0.856 nan 8.180 nan 0.000 0.579 96 S N 0.423 116.006 115.700 -0.195 0.000 2.593 96 S HA 0.095 4.565 4.470 0.001 0.000 0.269 96 S C 0.979 175.493 174.600 -0.144 0.000 1.334 96 S CA -0.321 57.439 58.200 -0.734 0.000 1.015 96 S CB 1.305 63.903 63.200 -1.002 0.000 0.912 96 S HN 0.468 nan 8.310 nan 0.000 0.541 97 S N 1.297 116.912 115.700 -0.141 0.000 2.383 97 S HA -0.132 4.338 4.470 0.001 0.000 0.229 97 S C 1.293 175.878 174.600 -0.025 0.000 1.030 97 S CA 1.578 59.760 58.200 -0.030 0.000 1.002 97 S CB -0.626 62.558 63.200 -0.028 0.000 0.829 97 S HN 0.969 nan 8.310 nan 0.000 0.467 98 D N -0.038 120.339 120.400 -0.038 0.000 2.328 98 D HA 0.192 4.832 4.640 0.001 0.000 0.221 98 D C 0.394 176.708 176.300 0.025 0.000 1.072 98 D CA 0.321 54.316 54.000 -0.010 0.000 0.850 98 D CB -0.375 40.420 40.800 -0.009 0.000 0.922 98 D HN 0.095 nan 8.370 nan 0.000 0.516 99 S N -1.027 114.706 115.700 0.055 0.000 3.261 99 S HA -0.270 4.200 4.470 0.001 0.000 0.287 99 S C 0.871 175.655 174.600 0.307 0.000 1.281 99 S CA 1.010 59.297 58.200 0.145 0.000 1.053 99 S CB -2.312 60.868 63.200 -0.033 0.000 1.251 99 S HN 0.639 nan 8.310 nan 0.000 0.659 100 N N -0.151 118.659 118.700 0.183 0.000 2.409 100 N HA 0.302 5.043 4.740 0.001 0.000 0.174 100 N C 0.239 175.839 175.510 0.151 0.000 1.037 100 N CA 0.620 53.761 53.050 0.153 0.000 0.898 100 N CB 0.252 38.783 38.487 0.074 0.000 1.010 100 N HN 0.402 nan 8.380 nan 0.000 0.445 101 L N 0.875 122.171 121.223 0.121 0.000 2.323 101 L HA 0.580 4.920 4.340 0.001 0.000 0.265 101 L C -0.912 176.050 176.870 0.153 0.000 1.012 101 L CA -0.824 54.085 54.840 0.115 0.000 0.820 101 L CB 2.170 44.275 42.059 0.075 0.000 1.334 101 L HN -0.102 nan 8.230 nan 0.000 0.427 102 L N 1.426 122.787 121.223 0.230 0.000 2.341 102 L HA 0.721 5.062 4.340 0.001 0.000 0.267 102 L C -0.877 176.282 176.870 0.481 0.000 1.009 102 L CA -0.937 54.048 54.840 0.242 0.000 0.819 102 L CB 2.644 44.651 42.059 -0.087 0.000 1.323 102 L HN 0.277 nan 8.230 nan 0.000 0.425 103 V N 1.089 121.230 119.914 0.378 0.000 2.735 103 V HA 0.753 4.873 4.120 0.001 0.000 0.310 103 V C -0.494 175.705 176.094 0.175 0.000 1.061 103 V CA -0.128 62.254 62.300 0.136 0.000 0.913 103 V CB 2.282 33.926 31.823 -0.299 0.000 1.005 103 V HN 0.901 nan 8.190 nan 0.000 0.428 104 S N 5.020 120.868 115.700 0.245 0.000 2.568 104 S HA 0.955 5.425 4.470 0.001 0.000 0.293 104 S C -0.531 174.152 174.600 0.138 0.000 1.089 104 S CA -0.309 58.040 58.200 0.248 0.000 0.945 104 S CB 1.982 65.467 63.200 0.476 0.000 1.077 104 S HN 1.753 nan 8.310 nan 0.000 0.485 105 A N 1.035 123.862 122.820 0.011 0.000 2.343 105 A HA 0.841 5.161 4.320 0.001 0.000 0.308 105 A C -0.260 177.221 177.584 -0.171 0.000 1.092 105 A CA -0.667 51.348 52.037 -0.038 0.000 0.751 105 A CB 1.430 20.444 19.000 0.023 0.000 1.203 105 A HN 1.062 nan 8.150 nan 0.000 0.452 106 S N 0.761 116.333 115.700 -0.212 0.000 2.570 106 S HA 0.455 4.926 4.470 0.001 0.000 0.286 106 S C -0.139 174.401 174.600 -0.100 0.000 1.099 106 S CA -0.529 57.485 58.200 -0.311 0.000 0.913 106 S CB 1.291 64.053 63.200 -0.730 0.000 1.085 106 S HN 0.565 nan 8.310 nan 0.000 0.480 107 D N 1.685 122.001 120.400 -0.140 0.000 2.351 107 D HA -0.062 4.579 4.640 0.001 0.000 0.216 107 D C 1.060 177.410 176.300 0.084 0.000 0.968 107 D CA 0.973 54.904 54.000 -0.115 0.000 0.899 107 D CB -0.177 40.365 40.800 -0.430 0.000 0.907 107 D HN 0.766 nan 8.370 nan 0.000 0.514 108 D N 0.254 120.685 120.400 0.051 0.000 2.363 108 D HA -0.097 4.543 4.640 0.001 0.000 0.226 108 D C 0.397 176.776 176.300 0.132 0.000 1.020 108 D CA 0.109 54.173 54.000 0.107 0.000 0.892 108 D CB -0.151 40.727 40.800 0.130 0.000 0.900 108 D HN 0.052 nan 8.370 nan 0.000 0.531 109 K N -1.465 119.025 120.400 0.149 0.000 3.467 109 K HA -0.160 4.161 4.320 0.001 0.000 0.309 109 K C 0.103 176.802 176.600 0.165 0.000 1.350 109 K CA 1.231 57.618 56.287 0.166 0.000 0.934 109 K CB -2.641 29.947 32.500 0.146 0.000 1.312 109 K HN 0.573 nan 8.250 nan 0.000 0.461 110 T N -1.402 113.231 114.554 0.132 0.000 2.949 110 T HA 0.756 5.107 4.350 0.001 0.000 0.287 110 T C -0.100 174.645 174.700 0.074 0.000 1.034 110 T CA -1.108 61.043 62.100 0.084 0.000 1.018 110 T CB 1.850 70.758 68.868 0.066 0.000 1.135 110 T HN 0.085 nan 8.240 nan 0.000 0.532 111 L N 0.572 121.741 121.223 -0.090 0.000 2.333 111 L HA 0.666 5.007 4.340 0.001 0.000 0.269 111 L C 0.065 176.830 176.870 -0.174 0.000 1.010 111 L CA -0.811 53.973 54.840 -0.094 0.000 0.818 111 L CB 1.911 43.787 42.059 -0.305 0.000 1.306 111 L HN 0.674 nan 8.230 nan 0.000 0.430 112 K N 2.183 122.496 120.400 -0.145 0.000 2.324 112 K HA 0.660 4.980 4.320 0.001 0.000 0.253 112 K C -1.272 174.949 176.600 -0.632 0.000 0.932 112 K CA -0.524 55.427 56.287 -0.560 0.000 0.799 112 K CB 2.350 34.249 32.500 -1.002 0.000 1.154 112 K HN 0.394 nan 8.250 nan 0.000 0.425 113 I N 2.214 122.404 120.570 -0.634 0.000 2.331 113 I HA 0.318 4.488 4.170 0.001 0.000 0.292 113 I C -0.952 174.866 176.117 -0.498 0.000 0.998 113 I CA -0.593 60.484 61.300 -0.371 0.000 1.267 113 I CB 0.699 38.614 38.000 -0.141 0.000 1.386 113 I HN 0.401 nan 8.210 nan 0.000 0.476 114 W N 4.247 125.547 121.300 0.001 0.000 2.632 114 W HA 0.327 4.987 4.660 0.000 0.000 0.328 114 W C -0.321 176.187 176.519 -0.018 0.000 1.044 114 W CA -0.670 56.652 57.345 -0.039 0.000 1.225 114 W CB 1.020 30.430 29.460 -0.083 0.000 1.396 114 W HN 0.374 nan 8.180 nan 0.000 0.499 115 D N 1.802 122.322 120.400 0.199 0.000 2.336 115 D HA 0.143 4.783 4.640 0.001 0.000 0.249 115 D C 0.864 177.216 176.300 0.088 0.000 1.213 115 D CA 0.030 54.101 54.000 0.119 0.000 0.870 115 D CB 1.345 42.188 40.800 0.072 0.000 1.076 115 D HN 0.193 nan 8.370 nan 0.000 0.483 116 V N 3.356 123.300 119.914 0.050 0.000 2.287 116 V HA -0.296 3.825 4.120 0.001 0.000 0.248 116 V C 2.464 178.502 176.094 -0.093 0.000 1.053 116 V CA 2.211 64.482 62.300 -0.049 0.000 1.027 116 V CB -0.891 30.915 31.823 -0.028 0.000 0.646 116 V HN 0.779 nan 8.190 nan 0.000 0.447 117 S N 1.144 116.816 115.700 -0.047 0.000 2.368 117 S HA -0.194 4.276 4.470 0.001 0.000 0.225 117 S C 2.025 176.590 174.600 -0.058 0.000 1.030 117 S CA 1.707 59.870 58.200 -0.062 0.000 0.999 117 S CB -0.652 62.540 63.200 -0.012 0.000 0.844 117 S HN 0.747 nan 8.310 nan 0.000 0.459 118 S N 0.282 115.967 115.700 -0.025 0.000 2.501 118 S HA 0.421 4.891 4.470 0.001 0.000 0.220 118 S C 1.787 176.376 174.600 -0.018 0.000 0.997 118 S CA 0.640 58.830 58.200 -0.016 0.000 0.919 118 S CB -0.675 62.529 63.200 0.007 0.000 0.778 118 S HN 1.552 nan 8.310 nan 0.000 0.523 119 G N 1.373 110.162 108.800 -0.018 0.000 2.189 119 G HA2 -0.291 3.670 3.960 0.001 0.000 0.267 119 G HA3 -0.291 3.670 3.960 0.001 0.000 0.267 119 G C -0.035 174.947 174.900 0.136 0.000 0.975 119 G CA 0.432 45.530 45.100 -0.003 0.000 0.644 119 G HN 0.608 nan 8.290 nan 0.000 0.537 120 K N -0.157 120.322 120.400 0.131 0.000 2.326 120 K HA 0.392 4.713 4.320 0.001 0.000 0.275 120 K C 0.639 177.347 176.600 0.181 0.000 1.018 120 K CA -0.159 56.207 56.287 0.131 0.000 0.962 120 K CB 1.198 33.727 32.500 0.049 0.000 0.953 120 K HN 0.254 nan 8.250 nan 0.000 0.475 121 C N 5.809 125.134 119.300 0.040 0.000 2.416 121 C HA 0.179 4.639 4.460 0.001 0.000 0.355 121 C C 1.708 176.544 174.990 -0.256 0.000 1.211 121 C CA -0.566 58.229 59.018 -0.373 0.000 1.699 121 C CB -1.658 25.738 27.740 -0.574 0.000 2.310 121 C HN 0.840 nan 8.230 nan 0.000 0.539 122 L N 4.064 125.144 121.223 -0.239 0.000 2.095 122 L HA 0.147 4.487 4.340 0.001 0.000 0.204 122 L C 1.106 177.875 176.870 -0.168 0.000 1.080 122 L CA 1.199 55.953 54.840 -0.144 0.000 0.759 122 L CB -0.385 41.627 42.059 -0.078 0.000 0.914 122 L HN 0.595 nan 8.230 nan 0.000 0.439 123 K N -0.244 120.006 120.400 -0.250 0.000 2.527 123 K HA 0.398 4.718 4.320 0.001 0.000 0.260 123 K C -1.118 175.283 176.600 -0.331 0.000 0.937 123 K CA -0.327 55.825 56.287 -0.226 0.000 0.826 123 K CB 2.378 34.782 32.500 -0.159 0.000 1.359 123 K HN -0.276 nan 8.250 nan 0.000 0.434 124 T N 2.357 116.749 114.554 -0.270 0.000 2.770 124 T HA 0.369 4.719 4.350 0.001 0.000 0.283 124 T C -0.438 174.113 174.700 -0.248 0.000 0.988 124 T CA -0.647 61.283 62.100 -0.283 0.000 0.957 124 T CB 0.496 69.231 68.868 -0.222 0.000 0.930 124 T HN 0.104 nan 8.240 nan 0.000 0.443 125 L N 4.734 125.731 121.223 -0.378 0.000 2.261 125 L HA 0.420 4.760 4.340 0.001 0.000 0.289 125 L C 0.477 177.108 176.870 -0.398 0.000 1.059 125 L CA 0.054 54.528 54.840 -0.610 0.000 0.816 125 L CB 0.282 41.515 42.059 -1.376 0.000 1.191 125 L HN 0.335 nan 8.230 nan 0.000 0.431 126 K N 2.111 122.497 120.400 -0.023 0.000 2.292 126 K HA 0.791 5.111 4.320 0.001 0.000 0.257 126 K C 0.500 177.308 176.600 0.347 0.000 0.940 126 K CA -0.061 56.305 56.287 0.132 0.000 0.811 126 K CB 2.331 34.877 32.500 0.077 0.000 1.120 126 K HN 0.679 nan 8.250 nan 0.000 0.428 127 G N 1.566 110.551 108.800 0.308 0.000 3.758 127 G HA2 -0.109 3.852 3.960 0.001 0.000 0.206 127 G HA3 -0.109 3.852 3.960 0.001 0.000 0.206 127 G C -0.155 174.807 174.900 0.104 0.000 0.946 127 G CA -0.451 44.765 45.100 0.193 0.000 0.885 127 G HN 0.545 nan 8.290 nan 0.000 0.392 128 H N 1.670 120.903 119.070 0.273 0.000 2.790 128 H HA 0.383 4.940 4.556 0.001 0.000 0.358 128 H C 1.431 176.819 175.328 0.101 0.000 1.103 128 H CA 1.175 57.326 56.048 0.172 0.000 1.426 128 H CB 1.690 31.577 29.762 0.208 0.000 1.424 128 H HN 0.334 nan 8.280 nan 0.000 0.599 129 S N 1.507 117.329 115.700 0.204 0.000 2.557 129 S HA 0.085 4.555 4.470 0.001 0.000 0.223 129 S C 0.641 175.262 174.600 0.036 0.000 0.969 129 S CA -0.424 57.832 58.200 0.092 0.000 0.927 129 S CB 0.331 63.562 63.200 0.051 0.000 0.806 129 S HN 0.566 nan 8.310 nan 0.000 0.489 130 N N -0.278 118.451 118.700 0.047 0.000 3.277 130 N HA 0.326 5.066 4.740 0.001 0.000 0.278 130 N C -1.835 173.656 175.510 -0.031 0.000 1.544 130 N CA -0.773 52.208 53.050 -0.116 0.000 0.869 130 N CB 0.435 38.829 38.487 -0.154 0.000 1.584 130 N HN 0.015 nan 8.380 nan 0.000 0.564 131 Y N 0.061 120.355 120.300 -0.010 0.000 2.811 131 Y HA 0.067 4.617 4.550 -0.000 0.000 0.334 131 Y C 0.674 176.605 175.900 0.052 0.000 1.247 131 Y CA -0.245 57.824 58.100 -0.052 0.000 1.526 131 Y CB -0.134 38.156 38.460 -0.284 0.000 1.284 131 Y HN -0.001 nan 8.280 nan 0.000 0.586 132 V N 5.107 125.142 119.914 0.201 0.000 2.407 132 V HA 0.081 4.202 4.120 0.001 0.000 0.278 132 V C 0.290 176.514 176.094 0.216 0.000 1.037 132 V CA -0.392 61.978 62.300 0.118 0.000 0.900 132 V CB 0.780 32.659 31.823 0.093 0.000 0.983 132 V HN 0.836 nan 8.190 nan 0.000 0.459 133 F N 4.102 124.120 119.950 0.113 0.000 2.653 133 F HA 0.329 4.856 4.527 0.001 0.000 0.288 133 F C 0.879 176.763 175.800 0.140 0.000 1.121 133 F CA -0.177 57.925 58.000 0.170 0.000 1.384 133 F CB 0.674 39.839 39.000 0.274 0.000 1.115 133 F HN 0.632 nan 8.300 nan 0.000 0.599 134 C N -0.586 118.847 119.300 0.221 0.000 3.239 134 C HA 0.793 5.253 4.460 0.001 0.000 0.317 134 C C -0.638 174.461 174.990 0.182 0.000 1.310 134 C CA -1.224 57.906 59.018 0.187 0.000 1.371 134 C CB 0.962 28.860 27.740 0.263 0.000 1.714 134 C HN 0.555 nan 8.230 nan 0.000 0.473 135 C N 1.176 120.596 119.300 0.199 0.000 3.312 135 C HA 0.929 5.390 4.460 0.001 0.000 0.332 135 C C -1.540 173.588 174.990 0.231 0.000 1.340 135 C CA -0.307 58.818 59.018 0.177 0.000 1.265 135 C CB 1.274 29.070 27.740 0.094 0.000 1.563 135 C HN 1.196 nan 8.230 nan 0.000 0.471 136 N N -0.429 118.404 118.700 0.221 0.000 2.935 136 N HA 0.536 5.276 4.740 0.001 0.000 0.248 136 N C -1.830 173.876 175.510 0.327 0.000 1.276 136 N CA -0.349 52.910 53.050 0.348 0.000 0.906 136 N CB 1.478 40.258 38.487 0.488 0.000 1.564 136 N HN 0.744 nan 8.380 nan 0.000 0.500 137 F N 1.320 121.480 119.950 0.349 0.000 2.371 137 F HA 0.280 4.808 4.527 0.001 0.000 0.329 137 F C 1.527 177.446 175.800 0.199 0.000 1.107 137 F CA -0.547 57.606 58.000 0.255 0.000 1.137 137 F CB 0.690 39.795 39.000 0.175 0.000 1.214 137 F HN 0.429 nan 8.300 nan 0.000 0.536 138 N N 2.517 121.189 118.700 -0.046 0.000 2.317 138 N HA 0.135 4.876 4.740 0.001 0.000 0.245 138 N C -2.357 173.073 175.510 -0.134 0.000 1.294 138 N CA -1.671 51.014 53.050 -0.609 0.000 0.924 138 N CB -0.212 37.407 38.487 -1.445 0.000 1.186 138 N HN 0.168 nan 8.380 nan 0.000 0.495 139 P HA -0.084 nan 4.420 nan 0.000 0.217 139 P C 0.897 178.171 177.300 -0.042 0.000 1.150 139 P CA 1.681 64.755 63.100 -0.043 0.000 0.832 139 P CB 0.132 31.803 31.700 -0.049 0.000 0.787 140 Q N -1.239 118.517 119.800 -0.073 0.000 2.482 140 Q HA 0.063 4.404 4.340 0.001 0.000 0.209 140 Q C 0.442 176.430 176.000 -0.019 0.000 0.961 140 Q CA 0.314 56.091 55.803 -0.044 0.000 0.945 140 Q CB -0.318 28.391 28.738 -0.048 0.000 1.012 140 Q HN 0.060 nan 8.270 nan 0.000 0.515 141 S N 1.413 117.118 115.700 0.009 0.000 3.473 141 S HA -0.170 4.300 4.470 0.001 0.000 0.339 141 S C 0.773 175.474 174.600 0.167 0.000 1.148 141 S CA 0.965 59.226 58.200 0.102 0.000 0.969 141 S CB -1.273 61.843 63.200 -0.139 0.000 0.936 141 S HN 0.714 nan 8.310 nan 0.000 0.530 142 N N 0.386 119.145 118.700 0.099 0.000 2.325 142 N HA 0.146 4.886 4.740 0.001 0.000 0.182 142 N C 0.234 175.814 175.510 0.116 0.000 1.088 142 N CA 0.148 53.256 53.050 0.097 0.000 0.879 142 N CB 0.159 38.669 38.487 0.039 0.000 0.983 142 N HN 0.522 nan 8.380 nan 0.000 0.471 143 L N 0.671 121.953 121.223 0.099 0.000 2.354 143 L HA 0.591 4.931 4.340 0.001 0.000 0.264 143 L C -0.666 176.313 176.870 0.181 0.000 1.008 143 L CA -0.939 53.972 54.840 0.119 0.000 0.819 143 L CB 2.511 44.598 42.059 0.046 0.000 1.339 143 L HN -0.151 nan 8.230 nan 0.000 0.420 144 I N 1.513 122.225 120.570 0.237 0.000 2.509 144 I HA 0.466 4.636 4.170 0.001 0.000 0.293 144 I C -0.761 175.630 176.117 0.457 0.000 1.020 144 I CA -0.780 60.640 61.300 0.200 0.000 1.088 144 I CB 2.600 40.537 38.000 -0.106 0.000 1.267 144 I HN 0.200 nan 8.210 nan 0.000 0.430 145 V N 5.579 125.759 119.914 0.443 0.000 2.581 145 V HA 0.774 4.894 4.120 0.001 0.000 0.303 145 V C -0.371 175.885 176.094 0.270 0.000 1.041 145 V CA -0.006 62.459 62.300 0.274 0.000 0.907 145 V CB 2.053 33.801 31.823 -0.126 0.000 0.994 145 V HN 0.877 nan 8.190 nan 0.000 0.442 146 S N 4.012 119.912 115.700 0.334 0.000 2.569 146 S HA 0.932 5.402 4.470 0.001 0.000 0.280 146 S C -0.415 174.360 174.600 0.292 0.000 1.111 146 S CA -0.214 58.204 58.200 0.364 0.000 0.887 146 S CB 1.821 65.387 63.200 0.611 0.000 1.095 146 S HN 1.412 nan 8.310 nan 0.000 0.476 147 G N -0.125 108.785 108.800 0.183 0.000 2.524 147 G HA2 0.696 4.656 3.960 0.001 0.000 0.310 147 G HA3 0.696 4.656 3.960 0.001 0.000 0.310 147 G C -1.104 173.784 174.900 -0.020 0.000 1.279 147 G CA -0.664 44.489 45.100 0.089 0.000 0.974 147 G HN 1.055 nan 8.290 nan 0.000 0.484 148 S N -0.002 115.629 115.700 -0.115 0.000 2.618 148 S HA 0.533 5.003 4.470 0.001 0.000 0.277 148 S C 0.201 174.832 174.600 0.051 0.000 1.138 148 S CA -0.576 57.553 58.200 -0.118 0.000 0.844 148 S CB 1.054 63.886 63.200 -0.613 0.000 1.127 148 S HN 0.338 nan 8.310 nan 0.000 0.474 149 F N 2.008 121.912 119.950 -0.077 0.000 2.373 149 F HA -0.017 4.510 4.527 0.000 0.000 0.300 149 F C 2.021 177.754 175.800 -0.113 0.000 1.080 149 F CA 1.584 59.515 58.000 -0.115 0.000 1.417 149 F CB -0.244 38.681 39.000 -0.125 0.000 1.070 149 F HN 0.771 nan 8.300 nan 0.000 0.546 150 D N -0.231 120.214 120.400 0.076 0.000 2.378 150 D HA -0.173 4.468 4.640 0.001 0.000 0.227 150 D C 0.568 176.886 176.300 0.030 0.000 1.012 150 D CA 0.809 54.840 54.000 0.051 0.000 0.905 150 D CB -0.726 40.134 40.800 0.099 0.000 0.895 150 D HN 0.518 nan 8.370 nan 0.000 0.532 151 E N -1.558 118.643 120.200 0.002 0.000 3.801 151 E HA -0.207 4.144 4.350 0.001 0.000 0.319 151 E C -0.278 176.348 176.600 0.042 0.000 0.784 151 E CA 0.872 57.277 56.400 0.008 0.000 1.183 151 E CB -2.140 27.564 29.700 0.005 0.000 1.601 151 E HN 0.541 nan 8.360 nan 0.000 0.441 152 S N -0.312 115.421 115.700 0.055 0.000 2.690 152 S HA 0.680 5.150 4.470 0.001 0.000 0.291 152 S C 0.056 174.701 174.600 0.075 0.000 1.138 152 S CA -0.752 57.472 58.200 0.040 0.000 1.013 152 S CB 2.547 65.780 63.200 0.055 0.000 1.053 152 S HN 0.079 nan 8.310 nan 0.000 0.539 153 V N 2.006 121.882 119.914 -0.064 0.000 2.459 153 V HA 0.551 4.672 4.120 0.001 0.000 0.295 153 V C 0.033 176.056 176.094 -0.119 0.000 1.029 153 V CA -0.691 61.564 62.300 -0.075 0.000 0.874 153 V CB 1.352 32.988 31.823 -0.312 0.000 0.985 153 V HN 0.886 nan 8.190 nan 0.000 0.438 154 R N 4.170 124.658 120.500 -0.020 0.000 2.711 154 R HA 0.728 5.069 4.340 0.001 0.000 0.284 154 R C -1.229 174.906 176.300 -0.276 0.000 0.968 154 R CA -0.729 55.172 56.100 -0.331 0.000 0.924 154 R CB 2.384 32.254 30.300 -0.717 0.000 1.162 154 R HN 0.587 nan 8.270 nan 0.000 0.465 155 I N 1.868 122.196 120.570 -0.403 0.000 2.406 155 I HA 0.367 4.537 4.170 0.001 0.000 0.290 155 I C -1.012 174.960 176.117 -0.242 0.000 0.999 155 I CA -0.593 60.627 61.300 -0.133 0.000 1.124 155 I CB 1.169 39.158 38.000 -0.018 0.000 1.289 155 I HN 0.368 nan 8.210 nan 0.000 0.441 156 W N 3.764 125.087 121.300 0.038 0.000 2.666 156 W HA 0.374 5.034 4.660 0.000 0.000 0.334 156 W C -0.273 176.261 176.519 0.025 0.000 1.051 156 W CA -0.652 56.698 57.345 0.008 0.000 1.224 156 W CB 0.849 30.299 29.460 -0.017 0.000 1.405 156 W HN 0.359 nan 8.180 nan 0.000 0.513 157 D N 1.074 121.618 120.400 0.239 0.000 2.343 157 D HA 0.144 4.785 4.640 0.001 0.000 0.255 157 D C 0.792 177.185 176.300 0.155 0.000 1.187 157 D CA 0.072 54.166 54.000 0.157 0.000 0.875 157 D CB 1.500 42.363 40.800 0.105 0.000 1.136 157 D HN 0.184 nan 8.370 nan 0.000 0.469 158 V N 4.766 124.767 119.914 0.145 0.000 2.295 158 V HA -0.206 3.915 4.120 0.001 0.000 0.246 158 V C 2.241 178.395 176.094 0.100 0.000 1.049 158 V CA 1.375 63.761 62.300 0.143 0.000 1.024 158 V CB -0.401 31.563 31.823 0.236 0.000 0.648 158 V HN 0.602 nan 8.190 nan 0.000 0.447 159 K N 0.568 121.020 120.400 0.087 0.000 2.057 159 K HA -0.099 4.221 4.320 0.001 0.000 0.206 159 K C 2.233 178.859 176.600 0.043 0.000 1.050 159 K CA 1.979 58.301 56.287 0.059 0.000 0.935 159 K CB -1.036 31.494 32.500 0.050 0.000 0.715 159 K HN 0.703 nan 8.250 nan 0.000 0.439 160 T N -3.244 111.340 114.554 0.050 0.000 3.051 160 T HA 0.176 4.526 4.350 0.001 0.000 0.255 160 T C 1.452 176.180 174.700 0.047 0.000 1.085 160 T CA 0.870 62.995 62.100 0.042 0.000 1.109 160 T CB 0.154 69.048 68.868 0.044 0.000 0.921 160 T HN 0.322 nan 8.240 nan 0.000 0.488 161 G N 1.914 110.754 108.800 0.067 0.000 2.162 161 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 161 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 161 G C -0.034 174.974 174.900 0.180 0.000 0.976 161 G CA 0.500 45.642 45.100 0.070 0.000 0.655 161 G HN 1.028 nan 8.290 nan 0.000 0.533 162 K N -0.484 120.025 120.400 0.180 0.000 2.110 162 K HA 0.673 4.994 4.320 0.001 0.000 0.263 162 K C 0.438 177.155 176.600 0.195 0.000 0.975 162 K CA -0.620 55.784 56.287 0.195 0.000 0.895 162 K CB 1.444 33.995 32.500 0.085 0.000 1.060 162 K HN 0.439 nan 8.250 nan 0.000 0.448 163 C N 5.326 124.655 119.300 0.048 0.000 2.627 163 C HA 0.214 4.675 4.460 0.001 0.000 0.404 163 C C 1.312 176.150 174.990 -0.252 0.000 1.340 163 C CA -0.557 58.220 59.018 -0.402 0.000 1.758 163 C CB -1.668 25.573 27.740 -0.832 0.000 2.501 163 C HN 0.958 nan 8.230 nan 0.000 0.588 164 L N 3.910 124.997 121.223 -0.227 0.000 2.202 164 L HA 0.226 4.566 4.340 0.001 0.000 0.205 164 L C 1.125 177.893 176.870 -0.170 0.000 1.083 164 L CA 1.009 55.768 54.840 -0.136 0.000 0.790 164 L CB -0.371 41.653 42.059 -0.059 0.000 0.942 164 L HN 0.628 nan 8.230 nan 0.000 0.452 165 K N -0.527 119.722 120.400 -0.251 0.000 2.542 165 K HA 0.386 4.707 4.320 0.001 0.000 0.259 165 K C -1.311 175.095 176.600 -0.323 0.000 0.932 165 K CA -0.380 55.771 56.287 -0.227 0.000 0.820 165 K CB 2.697 35.105 32.500 -0.153 0.000 1.345 165 K HN -0.259 nan 8.250 nan 0.000 0.432 166 T N 2.924 117.311 114.554 -0.279 0.000 2.792 166 T HA 0.456 4.807 4.350 0.001 0.000 0.280 166 T C -0.459 174.090 174.700 -0.252 0.000 0.990 166 T CA -0.662 61.265 62.100 -0.289 0.000 0.960 166 T CB 0.589 69.304 68.868 -0.256 0.000 0.939 166 T HN 0.253 nan 8.240 nan 0.000 0.439 167 L N 5.375 126.407 121.223 -0.319 0.000 2.296 167 L HA 0.421 4.761 4.340 0.001 0.000 0.286 167 L C -1.994 174.664 176.870 -0.353 0.000 1.023 167 L CA -2.402 52.184 54.840 -0.423 0.000 0.812 167 L CB 1.517 43.091 42.059 -0.809 0.000 1.223 167 L HN 0.362 nan 8.230 nan 0.000 0.421 168 P HA 0.115 nan 4.420 nan 0.000 0.244 168 P C 0.384 177.608 177.300 -0.127 0.000 1.769 168 P CA -0.124 62.898 63.100 -0.130 0.000 1.102 168 P CB 0.962 32.626 31.700 -0.060 0.000 1.937 169 A N 2.187 124.867 122.820 -0.233 0.000 1.930 169 A HA 0.003 4.323 4.320 0.001 0.000 0.215 169 A C 0.496 177.922 177.584 -0.263 0.000 1.176 169 A CA 1.288 53.151 52.037 -0.289 0.000 0.632 169 A CB -0.575 18.168 19.000 -0.428 0.000 0.819 169 A HN 0.479 nan 8.150 nan 0.000 0.445 170 H N -3.053 116.056 119.070 0.064 0.000 2.966 170 H HA 0.435 4.992 4.556 0.001 0.000 0.330 170 H C 0.096 175.428 175.328 0.007 0.000 1.292 170 H CA -0.028 56.050 56.048 0.049 0.000 1.127 170 H CB 1.517 31.293 29.762 0.025 0.000 1.863 170 H HN 0.111 nan 8.280 nan 0.000 0.543 171 S N -0.253 115.534 115.700 0.145 0.000 2.664 171 S HA 0.347 4.817 4.470 0.001 0.000 0.245 171 S C -0.356 174.251 174.600 0.012 0.000 1.019 171 S CA -0.376 57.856 58.200 0.054 0.000 0.996 171 S CB 0.172 63.394 63.200 0.037 0.000 0.878 171 S HN 0.486 nan 8.310 nan 0.000 0.493 172 D N 0.803 121.199 120.400 -0.006 0.000 2.639 172 D HA 0.387 5.027 4.640 0.001 0.000 0.271 172 D C -3.270 172.921 176.300 -0.182 0.000 1.254 172 D CA -1.484 52.455 54.000 -0.103 0.000 0.810 172 D CB 1.621 42.377 40.800 -0.073 0.000 1.351 172 D HN -0.107 nan 8.370 nan 0.000 0.427 173 P HA -0.006 nan 4.420 nan 0.000 0.264 173 P C -0.294 176.794 177.300 -0.354 0.000 1.179 173 P CA -0.044 62.712 63.100 -0.573 0.000 0.763 173 P CB 0.484 31.339 31.700 -1.409 0.000 0.806 174 V N 3.273 123.035 119.914 -0.253 0.000 2.389 174 V HA 0.029 4.149 4.120 0.001 0.000 0.264 174 V C 1.545 177.572 176.094 -0.112 0.000 1.049 174 V CA 0.608 62.808 62.300 -0.167 0.000 0.932 174 V CB 0.370 32.176 31.823 -0.028 0.000 1.011 174 V HN 0.686 nan 8.190 nan 0.000 0.475 175 S N 3.471 119.101 115.700 -0.117 0.000 2.446 175 S HA 0.409 4.879 4.470 0.001 0.000 0.225 175 S C 0.690 175.419 174.600 0.215 0.000 1.016 175 S CA 0.411 58.623 58.200 0.020 0.000 0.943 175 S CB 0.281 63.436 63.200 -0.075 0.000 0.786 175 S HN 1.184 nan 8.310 nan 0.000 0.508 176 A N 0.558 123.413 122.820 0.058 0.000 2.604 176 A HA 0.680 5.000 4.320 0.001 0.000 0.295 176 A C -1.093 176.494 177.584 0.005 0.000 1.067 176 A CA -0.474 51.576 52.037 0.022 0.000 0.683 176 A CB 1.462 20.336 19.000 -0.210 0.000 1.281 176 A HN 1.086 nan 8.150 nan 0.000 0.407 177 V N -0.546 119.402 119.914 0.057 0.000 2.851 177 V HA 0.913 5.033 4.120 0.001 0.000 0.307 177 V C -1.001 175.187 176.094 0.157 0.000 1.129 177 V CA -0.547 61.792 62.300 0.064 0.000 0.932 177 V CB 1.475 33.332 31.823 0.057 0.000 1.024 177 V HN 1.560 nan 8.190 nan 0.000 0.426 178 H N 2.965 122.035 119.070 -0.000 0.000 3.087 178 H HA 0.689 5.245 4.556 0.001 0.000 0.348 178 H C -1.896 173.558 175.328 0.210 0.000 1.092 178 H CA -0.839 55.298 56.048 0.149 0.000 1.285 178 H CB 1.672 31.532 29.762 0.163 0.000 1.875 178 H HN 0.670 nan 8.280 nan 0.000 0.512 179 F N 3.658 123.557 119.950 -0.085 0.000 2.389 179 F HA 0.176 4.704 4.527 0.001 0.000 0.337 179 F C 1.328 176.904 175.800 -0.372 0.000 1.112 179 F CA -0.145 57.789 58.000 -0.110 0.000 1.192 179 F CB 0.606 39.569 39.000 -0.061 0.000 1.185 179 F HN 0.677 nan 8.300 nan 0.000 0.552 180 N N 2.424 120.891 118.700 -0.389 0.000 2.328 180 N HA 0.086 4.826 4.740 0.001 0.000 0.277 180 N C 1.028 176.332 175.510 -0.344 0.000 1.286 180 N CA -0.317 52.173 53.050 -0.932 0.000 0.949 180 N CB 0.174 37.742 38.487 -1.533 0.000 1.136 180 N HN 0.668 nan 8.380 nan 0.000 0.550 181 R N -0.964 119.361 120.500 -0.291 0.000 2.115 181 R HA -0.111 4.229 4.340 0.001 0.000 0.230 181 R C 0.480 176.726 176.300 -0.089 0.000 1.111 181 R CA 1.845 57.872 56.100 -0.122 0.000 0.976 181 R CB -0.180 30.068 30.300 -0.086 0.000 0.870 181 R HN 0.799 nan 8.270 nan 0.000 0.445 182 D N -2.069 118.271 120.400 -0.099 0.000 2.369 182 D HA 0.069 4.710 4.640 0.001 0.000 0.211 182 D C 0.941 177.200 176.300 -0.068 0.000 1.077 182 D CA 0.723 54.683 54.000 -0.067 0.000 0.842 182 D CB 0.563 41.334 40.800 -0.049 0.000 0.947 182 D HN 0.325 nan 8.370 nan 0.000 0.509 183 G N 1.021 109.782 108.800 -0.066 0.000 2.184 183 G HA2 -0.391 3.569 3.960 0.001 0.000 0.264 183 G HA3 -0.391 3.569 3.960 0.001 0.000 0.264 183 G C 1.159 176.120 174.900 0.102 0.000 0.975 183 G CA 0.991 46.078 45.100 -0.022 0.000 0.642 183 G HN 0.648 nan 8.290 nan 0.000 0.536 184 S N -0.966 114.761 115.700 0.046 0.000 2.453 184 S HA 0.454 4.924 4.470 0.001 0.000 0.231 184 S C 0.961 175.625 174.600 0.107 0.000 1.005 184 S CA 0.941 59.182 58.200 0.068 0.000 0.949 184 S CB 0.130 63.346 63.200 0.028 0.000 0.774 184 S HN 0.694 nan 8.310 nan 0.000 0.510 185 L N 0.532 121.806 121.223 0.084 0.000 2.354 185 L HA 0.669 5.009 4.340 0.001 0.000 0.264 185 L C -0.819 176.137 176.870 0.144 0.000 1.008 185 L CA -1.035 53.864 54.840 0.099 0.000 0.819 185 L CB 1.951 44.024 42.059 0.023 0.000 1.339 185 L HN 0.077 nan 8.230 nan 0.000 0.420 186 I N 1.520 122.180 120.570 0.151 0.000 2.509 186 I HA 0.429 4.599 4.170 0.001 0.000 0.293 186 I C -0.680 175.584 176.117 0.244 0.000 1.020 186 I CA -0.806 60.533 61.300 0.064 0.000 1.088 186 I CB 2.422 40.339 38.000 -0.138 0.000 1.267 186 I HN 0.207 nan 8.210 nan 0.000 0.430 187 V N 6.084 126.109 119.914 0.185 0.000 2.483 187 V HA 0.684 4.804 4.120 0.001 0.000 0.295 187 V C -0.109 176.012 176.094 0.044 0.000 1.035 187 V CA 0.017 62.301 62.300 -0.026 0.000 0.896 187 V CB 1.847 33.351 31.823 -0.531 0.000 0.986 187 V HN 0.877 nan 8.190 nan 0.000 0.447 188 S N 4.523 120.315 115.700 0.154 0.000 2.599 188 S HA 0.903 5.374 4.470 0.001 0.000 0.294 188 S C -0.539 174.104 174.600 0.071 0.000 1.094 188 S CA -0.242 58.061 58.200 0.172 0.000 0.931 188 S CB 2.013 65.463 63.200 0.417 0.000 1.093 188 S HN 1.336 nan 8.310 nan 0.000 0.488 189 S N 0.341 115.974 115.700 -0.112 0.000 2.599 189 S HA 0.880 5.350 4.470 0.001 0.000 0.287 189 S C -0.678 173.635 174.600 -0.478 0.000 1.105 189 S CA -0.705 57.338 58.200 -0.262 0.000 0.899 189 S CB 1.528 64.591 63.200 -0.228 0.000 1.100 189 S HN 1.307 nan 8.310 nan 0.000 0.482 190 S N -0.406 114.983 115.700 -0.518 0.000 2.550 190 S HA 0.503 4.973 4.470 0.001 0.000 0.270 190 S C -0.494 173.950 174.600 -0.259 0.000 1.145 190 S CA -0.618 57.301 58.200 -0.469 0.000 0.852 190 S CB 0.612 63.332 63.200 -0.799 0.000 1.119 190 S HN 0.657 nan 8.310 nan 0.000 0.465 191 Y N 1.767 121.885 120.300 -0.302 0.000 2.465 191 Y HA -0.122 4.428 4.550 -0.001 0.000 0.289 191 Y C 2.107 177.913 175.900 -0.157 0.000 1.150 191 Y CA 1.874 59.839 58.100 -0.224 0.000 1.293 191 Y CB -0.273 38.029 38.460 -0.263 0.000 0.977 191 Y HN 0.809 nan 8.280 nan 0.000 0.556 192 D N -1.311 119.084 120.400 -0.008 0.000 2.392 192 D HA -0.021 4.619 4.640 0.001 0.000 0.228 192 D C 1.898 178.195 176.300 -0.006 0.000 1.003 192 D CA 1.077 55.082 54.000 0.009 0.000 0.917 192 D CB -0.475 40.358 40.800 0.055 0.000 0.890 192 D HN 0.333 nan 8.370 nan 0.000 0.532 193 G N -0.615 108.154 108.800 -0.051 0.000 2.175 193 G HA2 -0.215 3.745 3.960 0.001 0.000 0.244 193 G HA3 -0.215 3.745 3.960 0.001 0.000 0.244 193 G C -0.009 174.862 174.900 -0.049 0.000 0.982 193 G CA 0.221 45.290 45.100 -0.053 0.000 0.641 193 G HN 0.408 nan 8.290 nan 0.000 0.527 194 L N 0.076 121.280 121.223 -0.033 0.000 2.331 194 L HA 0.709 5.049 4.340 0.001 0.000 0.275 194 L C 0.434 177.288 176.870 -0.027 0.000 1.022 194 L CA -1.052 53.784 54.840 -0.007 0.000 0.812 194 L CB 2.069 44.196 42.059 0.114 0.000 1.257 194 L HN 0.280 nan 8.230 nan 0.000 0.435 195 C N 3.460 122.694 119.300 -0.110 0.000 2.345 195 C HA 0.629 5.089 4.460 0.001 0.000 0.323 195 C C -0.113 174.786 174.990 -0.151 0.000 1.276 195 C CA -0.516 58.415 59.018 -0.145 0.000 1.543 195 C CB 0.643 28.182 27.740 -0.335 0.000 2.211 195 C HN 0.873 nan 8.230 nan 0.000 0.493 196 R N 4.298 124.765 120.500 -0.055 0.000 2.740 196 R HA 0.744 5.085 4.340 0.001 0.000 0.282 196 R C -1.485 174.567 176.300 -0.413 0.000 0.969 196 R CA -0.684 55.228 56.100 -0.314 0.000 0.918 196 R CB 1.901 31.934 30.300 -0.445 0.000 1.175 196 R HN 0.610 nan 8.270 nan 0.000 0.464 197 I N 1.666 121.874 120.570 -0.603 0.000 2.406 197 I HA 0.330 4.500 4.170 0.001 0.000 0.290 197 I C -1.055 174.734 176.117 -0.547 0.000 0.999 197 I CA -0.257 60.809 61.300 -0.391 0.000 1.124 197 I CB 1.068 38.948 38.000 -0.200 0.000 1.289 197 I HN 0.401 nan 8.210 nan 0.000 0.441 198 W N 3.908 125.188 121.300 -0.033 0.000 2.632 198 W HA 0.425 5.085 4.660 -0.000 0.000 0.328 198 W C -0.135 176.383 176.519 -0.002 0.000 1.044 198 W CA -0.728 56.598 57.345 -0.031 0.000 1.225 198 W CB 0.926 30.354 29.460 -0.054 0.000 1.396 198 W HN 0.399 nan 8.180 nan 0.000 0.499 199 D N 1.284 121.808 120.400 0.208 0.000 2.358 199 D HA 0.090 4.730 4.640 0.001 0.000 0.258 199 D C 1.164 177.563 176.300 0.164 0.000 1.223 199 D CA 0.560 54.650 54.000 0.150 0.000 0.886 199 D CB 1.140 42.001 40.800 0.102 0.000 1.120 199 D HN 0.323 nan 8.370 nan 0.000 0.482 200 T N 2.860 117.513 114.554 0.166 0.000 2.635 200 T HA -0.247 4.104 4.350 0.001 0.000 0.267 200 T C 1.869 176.645 174.700 0.126 0.000 1.040 200 T CA 1.540 63.751 62.100 0.186 0.000 1.156 200 T CB -0.261 68.775 68.868 0.279 0.000 0.863 200 T HN 0.583 nan 8.240 nan 0.000 0.430 201 A N 1.466 124.345 122.820 0.098 0.000 1.877 201 A HA -0.076 4.244 4.320 0.001 0.000 0.216 201 A C 2.538 180.154 177.584 0.052 0.000 1.186 201 A CA 2.200 54.276 52.037 0.065 0.000 0.620 201 A CB -0.674 18.357 19.000 0.051 0.000 0.822 201 A HN 0.605 nan 8.150 nan 0.000 0.443 202 S N -2.616 113.121 115.700 0.062 0.000 2.503 202 S HA 0.383 4.853 4.470 0.001 0.000 0.215 202 S C 1.514 176.152 174.600 0.063 0.000 1.003 202 S CA 1.182 59.413 58.200 0.052 0.000 0.910 202 S CB -0.038 63.192 63.200 0.051 0.000 0.790 202 S HN 1.953 nan 8.310 nan 0.000 0.514 203 G N 1.061 109.916 108.800 0.092 0.000 2.168 203 G HA2 -0.331 3.630 3.960 0.001 0.000 0.263 203 G HA3 -0.331 3.630 3.960 0.001 0.000 0.263 203 G C -0.108 174.939 174.900 0.244 0.000 0.977 203 G CA 0.482 45.651 45.100 0.115 0.000 0.659 203 G HN 0.765 nan 8.290 nan 0.000 0.533 204 Q N -0.150 119.769 119.800 0.197 0.000 2.327 204 Q HA 0.385 4.725 4.340 0.001 0.000 0.254 204 Q C 0.665 176.765 176.000 0.166 0.000 0.952 204 Q CA -0.335 55.571 55.803 0.171 0.000 0.884 204 Q CB 0.691 29.471 28.738 0.071 0.000 1.224 204 Q HN 0.489 nan 8.270 nan 0.000 0.422 205 C N 6.442 125.746 119.300 0.006 0.000 2.610 205 C HA 0.178 4.638 4.460 0.001 0.000 0.382 205 C C 1.428 176.216 174.990 -0.336 0.000 1.287 205 C CA -0.384 58.308 59.018 -0.542 0.000 1.640 205 C CB -1.571 25.741 27.740 -0.712 0.000 2.335 205 C HN 0.949 nan 8.230 nan 0.000 0.577 206 L N 3.660 124.687 121.223 -0.326 0.000 2.416 206 L HA 0.268 4.608 4.340 0.001 0.000 0.216 206 L C 0.974 177.735 176.870 -0.182 0.000 1.098 206 L CA 0.682 55.417 54.840 -0.175 0.000 0.840 206 L CB -0.369 41.638 42.059 -0.086 0.000 0.981 206 L HN 0.619 nan 8.230 nan 0.000 0.462 207 K N -0.761 119.466 120.400 -0.289 0.000 2.557 207 K HA 0.359 4.680 4.320 0.001 0.000 0.261 207 K C -1.342 175.070 176.600 -0.313 0.000 0.932 207 K CA -0.345 55.807 56.287 -0.226 0.000 0.829 207 K CB 2.327 34.750 32.500 -0.128 0.000 1.358 207 K HN -0.325 nan 8.250 nan 0.000 0.430 208 T N 3.628 118.038 114.554 -0.240 0.000 2.792 208 T HA 0.476 4.826 4.350 0.001 0.000 0.280 208 T C -0.874 173.687 174.700 -0.232 0.000 0.990 208 T CA -0.602 61.354 62.100 -0.240 0.000 0.960 208 T CB 0.428 69.184 68.868 -0.187 0.000 0.939 208 T HN 0.287 nan 8.240 nan 0.000 0.439 209 L N 4.599 125.624 121.223 -0.330 0.000 2.313 209 L HA 0.745 5.085 4.340 0.001 0.000 0.283 209 L C -0.523 176.086 176.870 -0.434 0.000 1.013 209 L CA -0.866 53.660 54.840 -0.522 0.000 0.816 209 L CB 1.589 43.059 42.059 -0.983 0.000 1.236 209 L HN 0.565 nan 8.230 nan 0.000 0.419 210 I N 1.310 121.731 120.570 -0.249 0.000 2.841 210 I HA 0.348 4.518 4.170 0.001 0.000 0.298 210 I C -1.337 174.921 176.117 0.236 0.000 1.304 210 I CA -0.306 60.983 61.300 -0.018 0.000 1.019 210 I CB 2.590 40.581 38.000 -0.014 0.000 1.282 210 I HN 0.534 nan 8.210 nan 0.000 0.432 211 D N 2.640 123.225 120.400 0.308 0.000 2.541 211 D HA 0.178 4.819 4.640 0.001 0.000 0.276 211 D C 0.367 176.739 176.300 0.119 0.000 1.190 211 D CA 0.305 54.469 54.000 0.273 0.000 1.095 211 D CB 1.064 42.005 40.800 0.235 0.000 1.173 211 D HN 0.698 nan 8.370 nan 0.000 0.604 212 D N -1.252 119.187 120.400 0.065 0.000 2.371 212 D HA -0.026 4.614 4.640 0.001 0.000 0.221 212 D C -0.045 176.269 176.300 0.024 0.000 0.986 212 D CA 0.419 54.439 54.000 0.033 0.000 0.899 212 D CB 0.345 41.151 40.800 0.009 0.000 0.902 212 D HN 0.018 nan 8.370 nan 0.000 0.530 213 D N -0.430 119.988 120.400 0.030 0.000 2.523 213 D HA 0.128 4.768 4.640 0.001 0.000 0.236 213 D C -0.747 175.566 176.300 0.021 0.000 1.094 213 D CA -0.735 53.276 54.000 0.017 0.000 0.942 213 D CB 1.194 41.998 40.800 0.007 0.000 1.447 213 D HN 0.083 nan 8.370 nan 0.000 0.479 214 N N 0.401 119.105 118.700 0.007 0.000 2.635 214 N HA 0.216 4.957 4.740 0.001 0.000 0.307 214 N C -2.479 173.022 175.510 -0.016 0.000 1.433 214 N CA -0.993 52.056 53.050 -0.000 0.000 0.973 214 N CB 0.074 38.560 38.487 -0.001 0.000 1.304 214 N HN 0.108 nan 8.380 nan 0.000 0.507 215 P HA 0.272 nan 4.420 nan 0.000 0.272 215 P C -2.677 174.574 177.300 -0.081 0.000 1.223 215 P CA -0.902 62.171 63.100 -0.046 0.000 0.784 215 P CB 0.005 31.679 31.700 -0.043 0.000 0.923 216 P HA -0.068 nan 4.420 nan 0.000 0.264 216 P C -0.211 176.926 177.300 -0.273 0.000 1.183 216 P CA 0.234 63.192 63.100 -0.237 0.000 0.763 216 P CB 0.230 31.697 31.700 -0.389 0.000 0.807 217 V N 3.130 122.877 119.914 -0.279 0.000 2.383 217 V HA 0.222 4.343 4.120 0.001 0.000 0.275 217 V C 0.987 176.889 176.094 -0.320 0.000 1.036 217 V CA 0.539 62.699 62.300 -0.233 0.000 0.889 217 V CB 0.895 32.627 31.823 -0.151 0.000 0.985 217 V HN 0.664 nan 8.190 nan 0.000 0.459 218 S N 5.727 121.288 115.700 -0.231 0.000 2.511 218 S HA 0.354 4.824 4.470 0.001 0.000 0.214 218 S C -0.116 174.501 174.600 0.028 0.000 0.997 218 S CA -0.125 57.955 58.200 -0.199 0.000 0.908 218 S CB 0.141 63.252 63.200 -0.147 0.000 0.803 218 S HN 0.961 nan 8.310 nan 0.000 0.504 219 F N 1.350 121.215 119.950 -0.141 0.000 2.672 219 F HA 0.552 5.079 4.527 -0.000 0.000 0.311 219 F C -1.822 173.932 175.800 -0.078 0.000 1.113 219 F CA -1.047 56.882 58.000 -0.120 0.000 0.996 219 F CB 1.655 40.575 39.000 -0.133 0.000 1.286 219 F HN 0.092 nan 8.300 nan 0.000 0.441 220 V N 1.955 121.209 119.914 -1.098 0.000 3.087 220 V HA 0.888 5.008 4.120 0.001 0.000 0.306 220 V C -1.606 173.885 176.094 -1.006 0.000 1.187 220 V CA -0.971 60.846 62.300 -0.806 0.000 0.999 220 V CB 1.853 33.422 31.823 -0.422 0.000 1.049 220 V HN 1.069 nan 8.190 nan 0.000 0.431 221 K N 1.396 121.531 120.400 -0.442 0.000 2.597 221 K HA 0.612 4.932 4.320 0.001 0.000 0.282 221 K C -1.768 174.910 176.600 0.129 0.000 0.975 221 K CA -0.794 55.382 56.287 -0.185 0.000 0.867 221 K CB 1.800 34.149 32.500 -0.251 0.000 1.465 221 K HN 0.462 nan 8.250 nan 0.000 0.417 222 F N 2.055 122.311 119.950 0.509 0.000 2.459 222 F HA 0.132 4.660 4.527 0.001 0.000 0.346 222 F C 1.222 177.182 175.800 0.268 0.000 1.128 222 F CA 0.349 58.571 58.000 0.369 0.000 1.268 222 F CB 1.128 40.288 39.000 0.265 0.000 1.161 222 F HN 0.649 nan 8.300 nan 0.000 0.583 223 S N 2.770 118.594 115.700 0.206 0.000 2.576 223 S HA 0.111 4.582 4.470 0.001 0.000 0.272 223 S C -1.877 172.611 174.600 -0.187 0.000 1.352 223 S CA -1.017 56.827 58.200 -0.593 0.000 1.021 223 S CB 0.709 63.608 63.200 -0.502 0.000 0.887 223 S HN 0.408 nan 8.310 nan 0.000 0.542 224 P HA -0.168 nan 4.420 nan 0.000 0.217 224 P C 1.060 178.347 177.300 -0.022 0.000 1.151 224 P CA 1.627 64.704 63.100 -0.038 0.000 0.849 224 P CB -0.241 31.442 31.700 -0.028 0.000 0.787 225 N N -1.412 117.252 118.700 -0.060 0.000 2.467 225 N HA 0.034 4.774 4.740 0.001 0.000 0.184 225 N C 1.306 176.784 175.510 -0.053 0.000 1.106 225 N CA 1.050 54.071 53.050 -0.049 0.000 0.892 225 N CB -1.196 37.259 38.487 -0.052 0.000 0.969 225 N HN 0.188 nan 8.380 nan 0.000 0.454 226 G N 0.329 109.122 108.800 -0.011 0.000 2.189 226 G HA2 -0.397 3.564 3.960 0.001 0.000 0.267 226 G HA3 -0.397 3.564 3.960 0.001 0.000 0.267 226 G C 0.983 175.976 174.900 0.155 0.000 0.975 226 G CA 0.749 45.883 45.100 0.056 0.000 0.644 226 G HN 0.492 nan 8.290 nan 0.000 0.537 227 K N -1.229 119.100 120.400 -0.118 0.000 2.155 227 K HA 0.114 4.434 4.320 0.001 0.000 0.203 227 K C 0.562 177.011 176.600 -0.253 0.000 1.052 227 K CA 1.040 57.081 56.287 -0.410 0.000 0.948 227 K CB 0.048 31.915 32.500 -1.054 0.000 0.728 227 K HN 0.523 nan 8.250 nan 0.000 0.448 228 Y N -0.824 119.720 120.300 0.406 0.000 2.621 228 Y HA 0.402 4.952 4.550 0.001 0.000 0.334 228 Y C -0.070 176.145 175.900 0.524 0.000 1.074 228 Y CA -1.329 57.043 58.100 0.453 0.000 1.149 228 Y CB 1.140 39.817 38.460 0.362 0.000 1.302 228 Y HN -0.386 nan 8.280 nan 0.000 0.501 229 I N 2.121 123.071 120.570 0.633 0.000 2.498 229 I HA 0.383 4.554 4.170 0.001 0.000 0.290 229 I C -1.056 175.334 176.117 0.455 0.000 1.032 229 I CA -0.875 60.623 61.300 0.330 0.000 1.073 229 I CB 1.543 39.559 38.000 0.025 0.000 1.251 229 I HN 0.513 nan 8.210 nan 0.000 0.426 230 L N 5.735 127.199 121.223 0.400 0.000 2.295 230 L HA 0.908 5.248 4.340 0.001 0.000 0.285 230 L C 0.182 177.158 176.870 0.177 0.000 1.035 230 L CA 0.041 55.053 54.840 0.287 0.000 0.806 230 L CB 1.149 43.272 42.059 0.106 0.000 1.214 230 L HN 0.842 nan 8.230 nan 0.000 0.426 231 A N 4.337 127.282 122.820 0.210 0.000 2.393 231 A HA 0.925 5.245 4.320 0.001 0.000 0.306 231 A C -1.007 176.670 177.584 0.155 0.000 1.050 231 A CA -0.172 51.948 52.037 0.139 0.000 0.724 231 A CB 1.387 20.477 19.000 0.149 0.000 1.248 231 A HN 1.024 nan 8.150 nan 0.000 0.424 232 A N 1.573 124.478 122.820 0.141 0.000 2.324 232 A HA 0.879 5.200 4.320 0.001 0.000 0.330 232 A C 0.234 177.849 177.584 0.052 0.000 1.165 232 A CA 0.031 52.142 52.037 0.124 0.000 0.813 232 A CB 0.649 19.751 19.000 0.169 0.000 1.197 232 A HN 1.568 nan 8.150 nan 0.000 0.484 233 T N -0.331 114.243 114.554 0.034 0.000 2.907 233 T HA 0.559 4.909 4.350 0.001 0.000 0.292 233 T C 0.015 174.686 174.700 -0.047 0.000 1.043 233 T CA -0.650 61.434 62.100 -0.026 0.000 1.003 233 T CB 1.049 69.914 68.868 -0.006 0.000 1.084 233 T HN 0.377 nan 8.240 nan 0.000 0.483 234 L N 2.146 123.311 121.223 -0.097 0.000 2.939 234 L HA 0.239 4.580 4.340 0.001 0.000 0.239 234 L C 0.315 177.138 176.870 -0.077 0.000 1.325 234 L CA -0.055 54.727 54.840 -0.096 0.000 1.170 234 L CB -0.696 41.279 42.059 -0.140 0.000 1.538 234 L HN 0.782 nan 8.230 nan 0.000 0.452 235 D N -1.723 118.635 120.400 -0.069 0.000 2.819 235 D HA 0.015 4.655 4.640 0.001 0.000 0.326 235 D C 0.078 176.322 176.300 -0.094 0.000 1.408 235 D CA -0.587 53.373 54.000 -0.067 0.000 0.811 235 D CB -0.131 40.641 40.800 -0.046 0.000 1.148 235 D HN 0.085 nan 8.370 nan 0.000 0.457 236 N N -0.123 118.487 118.700 -0.150 0.000 2.754 236 N HA -0.127 4.613 4.740 0.001 0.000 0.248 236 N C -0.904 174.469 175.510 -0.228 0.000 1.093 236 N CA 1.108 53.969 53.050 -0.316 0.000 0.699 236 N CB -1.816 36.509 38.487 -0.270 0.000 1.016 236 N HN 0.382 nan 8.380 nan 0.000 0.552 237 T N 0.694 115.228 114.554 -0.035 0.000 2.916 237 T HA 0.641 4.991 4.350 0.001 0.000 0.298 237 T C 0.251 175.019 174.700 0.112 0.000 1.031 237 T CA -0.553 61.586 62.100 0.066 0.000 0.993 237 T CB 2.340 71.207 68.868 -0.001 0.000 1.045 237 T HN 0.068 nan 8.240 nan 0.000 0.454 238 L N 2.653 123.911 121.223 0.059 0.000 2.325 238 L HA 0.655 4.995 4.340 0.001 0.000 0.278 238 L C -0.033 176.851 176.870 0.023 0.000 1.023 238 L CA -0.773 54.071 54.840 0.006 0.000 0.811 238 L CB 1.563 43.513 42.059 -0.181 0.000 1.249 238 L HN 0.396 nan 8.230 nan 0.000 0.431 239 K N 2.710 123.156 120.400 0.076 0.000 2.427 239 K HA 0.530 4.850 4.320 0.001 0.000 0.252 239 K C -1.596 175.070 176.600 0.109 0.000 0.931 239 K CA -0.833 55.448 56.287 -0.009 0.000 0.793 239 K CB 2.771 35.225 32.500 -0.075 0.000 1.211 239 K HN 0.225 nan 8.250 nan 0.000 0.426 240 L N 3.219 124.448 121.223 0.010 0.000 2.265 240 L HA 0.463 4.804 4.340 0.001 0.000 0.289 240 L C -1.700 175.183 176.870 0.022 0.000 1.033 240 L CA -0.075 54.847 54.840 0.136 0.000 0.814 240 L CB 0.340 42.479 42.059 0.134 0.000 1.203 240 L HN 0.515 nan 8.230 nan 0.000 0.423 241 W N 3.674 125.074 121.300 0.167 0.000 2.520 241 W HA 0.334 4.994 4.660 -0.000 0.000 0.323 241 W C -0.093 176.610 176.519 0.306 0.000 1.062 241 W CA -0.452 56.997 57.345 0.173 0.000 1.215 241 W CB 1.176 30.727 29.460 0.153 0.000 1.340 241 W HN 0.431 nan 8.180 nan 0.000 0.516 242 D N 2.843 123.529 120.400 0.477 0.000 2.365 242 D HA -0.034 4.607 4.640 0.001 0.000 0.237 242 D C 0.583 177.076 176.300 0.322 0.000 1.190 242 D CA -0.201 54.041 54.000 0.402 0.000 0.867 242 D CB 0.638 41.593 40.800 0.257 0.000 1.050 242 D HN 0.488 nan 8.370 nan 0.000 0.491 243 Y N 2.284 122.757 120.300 0.290 0.000 2.337 243 Y HA -0.013 4.538 4.550 0.000 0.000 0.293 243 Y C 1.967 177.947 175.900 0.134 0.000 1.123 243 Y CA 0.523 58.738 58.100 0.191 0.000 1.201 243 Y CB -0.665 37.880 38.460 0.142 0.000 1.011 243 Y HN 0.217 nan 8.280 nan 0.000 0.545 244 S N 1.199 116.646 115.700 -0.421 0.000 2.359 244 S HA -0.214 4.256 4.470 0.001 0.000 0.223 244 S C 1.665 176.246 174.600 -0.031 0.000 1.039 244 S CA 1.924 59.989 58.200 -0.226 0.000 1.042 244 S CB -0.370 62.631 63.200 -0.331 0.000 0.915 244 S HN 0.517 nan 8.310 nan 0.000 0.439 245 K N 0.643 121.046 120.400 0.005 0.000 2.365 245 K HA 0.173 4.493 4.320 0.001 0.000 0.197 245 K C 1.213 177.882 176.600 0.114 0.000 1.042 245 K CA 0.448 56.769 56.287 0.056 0.000 0.987 245 K CB -0.223 32.312 32.500 0.059 0.000 0.779 245 K HN 0.499 nan 8.250 nan 0.000 0.484 246 G N 2.393 111.302 108.800 0.181 0.000 2.221 246 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 246 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 246 G C -0.392 174.746 174.900 0.398 0.000 1.041 246 G CA 0.275 45.533 45.100 0.263 0.000 0.807 246 G HN 0.226 nan 8.290 nan 0.000 0.502 247 K N -0.643 119.970 120.400 0.354 0.000 2.270 247 K HA 0.483 4.804 4.320 0.001 0.000 0.255 247 K C 0.064 176.644 176.600 -0.033 0.000 0.936 247 K CA -0.710 55.671 56.287 0.157 0.000 0.809 247 K CB 2.040 34.579 32.500 0.065 0.000 1.131 247 K HN 0.237 nan 8.250 nan 0.000 0.427 248 C N 5.643 124.620 119.300 -0.537 0.000 2.464 248 C HA 0.249 4.709 4.460 0.001 0.000 0.370 248 C C 1.527 176.254 174.990 -0.438 0.000 1.267 248 C CA -0.434 58.047 59.018 -0.896 0.000 1.781 248 C CB -1.414 25.572 27.740 -1.257 0.000 2.431 248 C HN 0.865 nan 8.230 nan 0.000 0.556 249 L N 4.320 125.348 121.223 -0.325 0.000 2.354 249 L HA 0.275 4.616 4.340 0.001 0.000 0.212 249 L C 0.879 177.594 176.870 -0.258 0.000 1.091 249 L CA 0.813 55.521 54.840 -0.220 0.000 0.828 249 L CB -0.388 41.574 42.059 -0.163 0.000 0.973 249 L HN 0.595 nan 8.230 nan 0.000 0.461 250 K N 0.563 120.763 120.400 -0.333 0.000 2.542 250 K HA 0.398 4.718 4.320 0.001 0.000 0.259 250 K C -0.826 175.421 176.600 -0.588 0.000 0.932 250 K CA -0.259 55.758 56.287 -0.451 0.000 0.820 250 K CB 2.513 34.744 32.500 -0.448 0.000 1.345 250 K HN -0.097 nan 8.250 nan 0.000 0.432 251 T N -1.008 113.136 114.554 -0.683 0.000 2.863 251 T HA 0.705 5.055 4.350 0.001 0.000 0.285 251 T C -0.934 173.231 174.700 -0.892 0.000 1.009 251 T CA -0.623 61.110 62.100 -0.611 0.000 0.989 251 T CB 0.637 69.305 68.868 -0.333 0.000 1.004 251 T HN 0.375 nan 8.240 nan 0.000 0.455 252 Y N 1.515 121.576 120.300 -0.398 0.000 2.331 252 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 252 Y C 0.841 176.482 175.900 -0.432 0.000 0.960 252 Y CA -0.778 56.888 58.100 -0.722 0.000 1.130 252 Y CB 2.216 39.750 38.460 -1.543 0.000 1.164 252 Y HN 1.063 nan 8.280 nan 0.000 0.458 253 T N -1.589 113.013 114.554 0.080 0.000 2.887 253 T HA 0.766 5.116 4.350 0.001 0.000 0.292 253 T C 0.581 175.629 174.700 0.579 0.000 1.087 253 T CA -0.380 61.901 62.100 0.301 0.000 1.009 253 T CB 1.865 70.803 68.868 0.117 0.000 1.203 253 T HN 1.065 nan 8.240 nan 0.000 0.518 254 G N 0.514 109.547 108.800 0.388 0.000 2.336 254 G HA2 -0.077 3.883 3.960 0.001 0.000 0.194 254 G HA3 -0.077 3.883 3.960 0.001 0.000 0.194 254 G C 0.156 175.104 174.900 0.079 0.000 0.999 254 G CA 0.142 45.420 45.100 0.298 0.000 0.669 254 G HN 1.365 nan 8.290 nan 0.000 0.482 255 H N 0.526 119.427 119.070 -0.281 0.000 2.497 255 H HA 0.777 5.335 4.556 0.003 0.000 0.348 255 H C -0.365 174.811 175.328 -0.252 0.000 1.335 255 H CA -0.275 55.306 56.048 -0.778 0.000 1.395 255 H CB 1.099 30.328 29.762 -0.889 0.000 1.658 255 H HN 0.253 nan 8.280 nan 0.000 0.613 256 K N 0.782 120.996 120.400 -0.309 0.000 2.394 256 K HA 0.222 4.542 4.320 0.001 0.000 0.260 256 K C -1.172 175.336 176.600 -0.153 0.000 0.967 256 K CA -0.575 55.581 56.287 -0.218 0.000 0.855 256 K CB 0.458 32.926 32.500 -0.054 0.000 1.101 256 K HN 0.644 nan 8.250 nan 0.000 0.433 257 N N 3.673 122.251 118.700 -0.204 0.000 2.701 257 N HA 0.129 4.870 4.740 0.001 0.000 0.258 257 N C -1.017 174.453 175.510 -0.066 0.000 1.262 257 N CA -0.227 52.787 53.050 -0.060 0.000 0.780 257 N CB 1.144 39.634 38.487 0.005 0.000 1.380 257 N HN 0.721 nan 8.380 nan 0.000 0.548 258 E N 0.871 121.049 120.200 -0.037 0.000 2.539 258 E HA 0.230 4.580 4.350 0.001 0.000 0.215 258 E C 0.448 177.002 176.600 -0.076 0.000 0.965 258 E CA 0.258 56.624 56.400 -0.057 0.000 1.019 258 E CB 0.979 30.648 29.700 -0.051 0.000 1.059 258 E HN 0.375 nan 8.360 nan 0.000 0.496 259 K N -0.727 119.615 120.400 -0.096 0.000 2.485 259 K HA 0.182 4.502 4.320 0.001 0.000 0.200 259 K C -0.335 176.064 176.600 -0.335 0.000 1.352 259 K CA 0.232 56.350 56.287 -0.281 0.000 0.953 259 K CB 0.853 33.056 32.500 -0.494 0.000 1.387 259 K HN -0.110 nan 8.250 nan 0.000 0.512 260 Y N -0.302 120.044 120.300 0.077 0.000 2.509 260 Y HA 0.273 4.824 4.550 0.001 0.000 0.341 260 Y C -0.231 175.727 175.900 0.097 0.000 1.038 260 Y CA -1.437 56.733 58.100 0.117 0.000 1.089 260 Y CB 1.303 39.822 38.460 0.099 0.000 1.241 260 Y HN -0.109 nan 8.280 nan 0.000 0.468 261 C N 4.590 124.099 119.300 0.347 0.000 2.210 261 C HA 0.392 4.853 4.460 0.001 0.000 0.377 261 C C 0.326 175.364 174.990 0.081 0.000 1.037 261 C CA -0.872 58.277 59.018 0.218 0.000 1.405 261 C CB -2.623 25.362 27.740 0.409 0.000 1.802 261 C HN 0.444 nan 8.230 nan 0.000 0.495 262 I N 3.095 123.690 120.570 0.042 0.000 2.365 262 I HA 0.304 4.474 4.170 0.001 0.000 0.291 262 I C 0.177 176.147 176.117 -0.246 0.000 1.004 262 I CA -0.175 61.123 61.300 -0.002 0.000 1.311 262 I CB 0.742 38.788 38.000 0.076 0.000 1.401 262 I HN 0.398 nan 8.210 nan 0.000 0.491 263 F N 4.345 124.067 119.950 -0.380 0.000 2.459 263 F HA 0.459 4.987 4.527 0.001 0.000 0.346 263 F C 0.796 176.159 175.800 -0.728 0.000 1.128 263 F CA 0.068 57.514 58.000 -0.922 0.000 1.268 263 F CB 0.782 39.442 39.000 -0.567 0.000 1.161 263 F HN 0.470 nan 8.300 nan 0.000 0.583 264 A N 2.813 125.157 122.820 -0.794 0.000 2.479 264 A HA 0.772 5.093 4.320 0.001 0.000 0.296 264 A C -1.069 176.487 177.584 -0.046 0.000 1.121 264 A CA -0.845 51.055 52.037 -0.228 0.000 0.743 264 A CB 1.549 20.479 19.000 -0.118 0.000 1.323 264 A HN 0.751 nan 8.150 nan 0.000 0.415 265 N N -0.561 118.121 118.700 -0.030 0.000 2.416 265 N HA 0.487 5.228 4.740 0.001 0.000 0.276 265 N C -1.860 173.614 175.510 -0.060 0.000 1.261 265 N CA -0.275 52.821 53.050 0.076 0.000 0.790 265 N CB 1.478 40.050 38.487 0.143 0.000 1.554 265 N HN 0.457 nan 8.380 nan 0.000 0.481 266 F N 0.699 120.749 119.950 0.166 0.000 2.411 266 F HA 0.256 4.784 4.527 0.001 0.000 0.355 266 F C 1.191 177.087 175.800 0.161 0.000 1.117 266 F CA -0.427 57.666 58.000 0.154 0.000 1.139 266 F CB 1.309 40.411 39.000 0.170 0.000 1.120 266 F HN 0.195 nan 8.300 nan 0.000 0.493 267 S N 3.074 118.963 115.700 0.316 0.000 2.422 267 S HA 0.474 4.945 4.470 0.001 0.000 0.308 267 S C 0.259 174.966 174.600 0.179 0.000 1.097 267 S CA -0.606 57.764 58.200 0.285 0.000 1.099 267 S CB 0.701 64.150 63.200 0.415 0.000 0.976 267 S HN 0.600 nan 8.310 nan 0.000 0.471 268 V N 2.679 122.684 119.914 0.152 0.000 3.252 268 V HA 0.259 4.379 4.120 0.001 0.000 0.320 268 V C 1.279 177.403 176.094 0.051 0.000 1.459 268 V CA 0.447 62.792 62.300 0.075 0.000 1.095 268 V CB -0.498 31.383 31.823 0.097 0.000 0.997 268 V HN 0.813 nan 8.190 nan 0.000 0.469 269 T N -2.336 112.270 114.554 0.088 0.000 2.978 269 T HA 0.408 4.758 4.350 0.001 0.000 0.262 269 T C 1.239 175.972 174.700 0.056 0.000 1.063 269 T CA 1.175 63.325 62.100 0.084 0.000 1.140 269 T CB 0.338 69.281 68.868 0.126 0.000 0.886 269 T HN 0.758 nan 8.240 nan 0.000 0.470 270 G N 0.846 109.675 108.800 0.048 0.000 3.387 270 G HA2 0.576 4.536 3.960 0.001 0.000 0.194 270 G HA3 0.576 4.536 3.960 0.001 0.000 0.194 270 G C 0.417 175.225 174.900 -0.153 0.000 1.417 270 G CA -0.257 44.853 45.100 0.016 0.000 0.777 270 G HN 0.539 nan 8.290 nan 0.000 0.721 271 G N -0.281 108.354 108.800 -0.274 0.000 2.630 271 G HA2 0.400 4.361 3.960 0.001 0.000 0.236 271 G HA3 0.400 4.361 3.960 0.001 0.000 0.236 271 G C -0.551 173.573 174.900 -1.293 0.000 1.248 271 G CA -0.108 44.438 45.100 -0.923 0.000 0.844 271 G HN 0.288 nan 8.290 nan 0.000 0.588 272 K N 0.954 120.758 120.400 -0.993 0.000 2.250 272 K HA 0.309 4.629 4.320 0.001 0.000 0.285 272 K C -0.812 175.546 176.600 -0.404 0.000 1.097 272 K CA -0.004 55.973 56.287 -0.517 0.000 0.913 272 K CB 0.408 32.798 32.500 -0.184 0.000 1.179 272 K HN 0.538 nan 8.250 nan 0.000 0.462 273 W N 3.643 125.025 121.300 0.137 0.000 2.850 273 W HA 0.543 5.204 4.660 0.001 0.000 0.349 273 W C -0.246 176.291 176.519 0.028 0.000 1.133 273 W CA -1.244 56.161 57.345 0.099 0.000 1.117 273 W CB 0.985 30.504 29.460 0.099 0.000 1.442 273 W HN 0.046 nan 8.180 nan 0.000 0.575 274 I N 2.384 123.091 120.570 0.228 0.000 2.404 274 I HA 0.410 4.581 4.170 0.001 0.000 0.293 274 I C -0.495 175.727 176.117 0.175 0.000 0.992 274 I CA -1.079 60.196 61.300 -0.043 0.000 1.149 274 I CB 1.138 38.799 38.000 -0.564 0.000 1.315 274 I HN 0.119 nan 8.210 nan 0.000 0.446 275 V N 4.818 124.778 119.914 0.076 0.000 2.540 275 V HA 0.647 4.767 4.120 0.001 0.000 0.302 275 V C -0.078 176.049 176.094 0.055 0.000 1.035 275 V CA -0.428 61.905 62.300 0.056 0.000 0.873 275 V CB 1.980 33.797 31.823 -0.011 0.000 0.992 275 V HN 0.861 nan 8.190 nan 0.000 0.428 276 S N 2.490 118.243 115.700 0.090 0.000 2.556 276 S HA 0.776 5.246 4.470 0.001 0.000 0.271 276 S C 0.034 174.661 174.600 0.046 0.000 1.135 276 S CA 0.067 58.302 58.200 0.058 0.000 0.858 276 S CB 1.826 65.072 63.200 0.076 0.000 1.114 276 S HN 1.170 nan 8.310 nan 0.000 0.468 277 G N 1.131 109.953 108.800 0.037 0.000 2.651 277 G HA2 0.546 4.506 3.960 0.001 0.000 0.260 277 G HA3 0.546 4.506 3.960 0.001 0.000 0.260 277 G C -0.372 174.604 174.900 0.127 0.000 1.216 277 G CA -0.077 45.058 45.100 0.058 0.000 0.913 277 G HN 0.954 nan 8.290 nan 0.000 0.535 278 S N -1.930 113.850 115.700 0.134 0.000 2.547 278 S HA 0.280 4.750 4.470 0.001 0.000 0.270 278 S C 0.251 174.922 174.600 0.119 0.000 1.150 278 S CA -0.544 57.749 58.200 0.156 0.000 0.850 278 S CB 1.681 64.997 63.200 0.194 0.000 1.118 278 S HN 0.586 nan 8.310 nan 0.000 0.461 279 E N 0.735 121.003 120.200 0.113 0.000 2.511 279 E HA -0.022 4.329 4.350 0.001 0.000 0.196 279 E C 0.087 176.747 176.600 0.100 0.000 1.066 279 E CA 0.585 57.054 56.400 0.116 0.000 0.871 279 E CB 0.014 29.806 29.700 0.152 0.000 0.863 279 E HN 0.616 nan 8.360 nan 0.000 0.520 280 D N -0.413 120.055 120.400 0.113 0.000 2.358 280 D HA -0.026 4.614 4.640 0.001 0.000 0.224 280 D C -0.157 176.212 176.300 0.115 0.000 1.123 280 D CA -0.258 53.811 54.000 0.115 0.000 0.833 280 D CB -0.079 40.805 40.800 0.141 0.000 0.946 280 D HN -0.122 nan 8.370 nan 0.000 0.505 281 N N -0.710 118.054 118.700 0.106 0.000 2.878 281 N HA -0.157 4.584 4.740 0.001 0.000 0.247 281 N C -0.678 174.907 175.510 0.125 0.000 1.021 281 N CA 0.566 53.678 53.050 0.103 0.000 0.873 281 N CB -1.726 36.822 38.487 0.101 0.000 1.128 281 N HN 0.420 nan 8.380 nan 0.000 0.571 282 L N -0.139 121.159 121.223 0.126 0.000 2.322 282 L HA 0.658 4.998 4.340 0.001 0.000 0.269 282 L C 0.547 177.446 176.870 0.048 0.000 1.012 282 L CA -1.229 53.639 54.840 0.046 0.000 0.815 282 L CB 1.662 43.680 42.059 -0.069 0.000 1.295 282 L HN -0.251 nan 8.230 nan 0.000 0.438 283 V N 1.148 120.974 119.914 -0.147 0.000 2.432 283 V HA 0.236 4.356 4.120 0.001 0.000 0.275 283 V C -0.738 175.160 176.094 -0.327 0.000 1.043 283 V CA -0.374 61.801 62.300 -0.209 0.000 0.925 283 V CB 0.699 32.260 31.823 -0.436 0.000 0.985 283 V HN 0.346 nan 8.190 nan 0.000 0.466 284 Y N 4.821 124.886 120.300 -0.392 0.000 2.342 284 Y HA 0.647 5.197 4.550 0.001 0.000 0.334 284 Y C 0.237 175.720 175.900 -0.694 0.000 1.067 284 Y CA -0.783 56.920 58.100 -0.661 0.000 1.128 284 Y CB 1.523 39.410 38.460 -0.954 0.000 1.200 284 Y HN 0.445 nan 8.280 nan 0.000 0.464 285 I N 3.319 123.508 120.570 -0.635 0.000 2.466 285 I HA 0.283 4.454 4.170 0.001 0.000 0.289 285 I C -1.008 174.861 176.117 -0.412 0.000 1.026 285 I CA -0.677 60.370 61.300 -0.421 0.000 1.078 285 I CB 1.325 39.042 38.000 -0.471 0.000 1.249 285 I HN 0.422 nan 8.210 nan 0.000 0.429 286 W N 3.831 125.105 121.300 -0.044 0.000 2.639 286 W HA 0.317 4.977 4.660 -0.001 0.000 0.347 286 W C 0.125 176.790 176.519 0.242 0.000 1.067 286 W CA -0.641 56.745 57.345 0.070 0.000 1.218 286 W CB 1.542 31.056 29.460 0.090 0.000 1.393 286 W HN 0.424 nan 8.180 nan 0.000 0.557 287 N N 2.825 121.868 118.700 0.572 0.000 2.452 287 N HA -0.026 4.715 4.740 0.001 0.000 0.266 287 N C 0.752 176.548 175.510 0.478 0.000 1.175 287 N CA 0.165 53.586 53.050 0.617 0.000 0.945 287 N CB 1.100 39.871 38.487 0.474 0.000 1.063 287 N HN 0.542 nan 8.380 nan 0.000 0.472 288 L N 3.824 125.262 121.223 0.357 0.000 2.012 288 L HA -0.212 4.128 4.340 0.001 0.000 0.210 288 L C 2.006 179.065 176.870 0.315 0.000 1.073 288 L CA 1.381 56.393 54.840 0.287 0.000 0.748 288 L CB -0.018 42.150 42.059 0.181 0.000 0.891 288 L HN 0.598 nan 8.230 nan 0.000 0.431 289 Q N -0.800 119.122 119.800 0.203 0.000 2.062 289 Q HA -0.132 4.208 4.340 0.001 0.000 0.196 289 Q C 2.248 178.318 176.000 0.118 0.000 0.967 289 Q CA 2.107 57.987 55.803 0.127 0.000 0.832 289 Q CB -0.588 28.200 28.738 0.085 0.000 0.899 289 Q HN 0.681 nan 8.270 nan 0.000 0.442 290 T N -2.170 112.482 114.554 0.164 0.000 3.043 290 T HA 0.044 4.394 4.350 0.001 0.000 0.263 290 T C 0.661 175.446 174.700 0.142 0.000 1.094 290 T CA 0.667 62.847 62.100 0.134 0.000 1.127 290 T CB 0.107 69.063 68.868 0.147 0.000 0.905 290 T HN 0.339 nan 8.240 nan 0.000 0.490 291 K N 0.461 121.009 120.400 0.246 0.000 3.472 291 K HA -0.166 4.154 4.320 0.001 0.000 0.315 291 K C -0.319 176.534 176.600 0.423 0.000 1.320 291 K CA 1.147 57.606 56.287 0.287 0.000 0.962 291 K CB -1.887 30.552 32.500 -0.103 0.000 1.251 291 K HN 0.628 nan 8.250 nan 0.000 0.443 292 E N 0.968 121.375 120.200 0.345 0.000 2.354 292 E HA 0.208 4.558 4.350 0.001 0.000 0.269 292 E C 0.167 176.948 176.600 0.301 0.000 1.036 292 E CA -0.397 56.176 56.400 0.289 0.000 0.876 292 E CB 0.706 30.509 29.700 0.171 0.000 1.009 292 E HN 0.132 nan 8.360 nan 0.000 0.416 293 I N 3.242 123.899 120.570 0.145 0.000 2.598 293 I HA -0.108 4.062 4.170 0.001 0.000 0.284 293 I C 1.312 177.337 176.117 -0.154 0.000 1.140 293 I CA 0.137 61.330 61.300 -0.179 0.000 1.420 293 I CB 0.471 38.332 38.000 -0.230 0.000 1.387 293 I HN 0.468 nan 8.210 nan 0.000 0.553 294 V N 2.118 121.883 119.914 -0.249 0.000 3.621 294 V HA 0.294 4.414 4.120 0.001 0.000 0.263 294 V C 0.350 176.241 176.094 -0.337 0.000 1.272 294 V CA 0.254 62.395 62.300 -0.264 0.000 1.080 294 V CB 0.036 31.653 31.823 -0.344 0.000 0.816 294 V HN 0.866 nan 8.190 nan 0.000 0.451 295 Q N 0.263 119.816 119.800 -0.412 0.000 2.479 295 Q HA 0.502 4.842 4.340 0.001 0.000 0.276 295 Q C -1.908 173.782 176.000 -0.518 0.000 0.989 295 Q CA -0.634 54.928 55.803 -0.401 0.000 0.864 295 Q CB 2.488 31.009 28.738 -0.363 0.000 1.444 295 Q HN 0.502 nan 8.270 nan 0.000 0.388 296 K N 2.418 122.520 120.400 -0.497 0.000 2.397 296 K HA 0.504 4.824 4.320 0.001 0.000 0.253 296 K C -1.404 174.904 176.600 -0.487 0.000 0.932 296 K CA -0.933 54.975 56.287 -0.633 0.000 0.795 296 K CB 1.614 33.670 32.500 -0.741 0.000 1.159 296 K HN 0.270 nan 8.250 nan 0.000 0.424 297 L N 2.834 123.725 121.223 -0.554 0.000 2.280 297 L HA 0.323 4.664 4.340 0.001 0.000 0.287 297 L C -0.036 176.621 176.870 -0.354 0.000 1.023 297 L CA -0.067 54.396 54.840 -0.627 0.000 0.819 297 L CB 1.199 42.487 42.059 -1.284 0.000 1.212 297 L HN 0.602 nan 8.230 nan 0.000 0.420 298 Q N 1.430 121.165 119.800 -0.108 0.000 2.245 298 Q HA 0.649 4.989 4.340 0.001 0.000 0.256 298 Q C 0.372 176.502 176.000 0.217 0.000 0.942 298 Q CA 0.339 56.168 55.803 0.042 0.000 0.896 298 Q CB 1.579 30.317 28.738 0.001 0.000 1.272 298 Q HN 0.822 nan 8.270 nan 0.000 0.442 299 G N 2.193 111.089 108.800 0.160 0.000 3.685 299 G HA2 -0.093 3.867 3.960 0.001 0.000 0.215 299 G HA3 -0.093 3.867 3.960 0.001 0.000 0.215 299 G C -0.240 174.661 174.900 0.002 0.000 0.987 299 G CA -0.509 44.636 45.100 0.074 0.000 0.884 299 G HN 0.651 nan 8.290 nan 0.000 0.406 300 H N 1.291 120.443 119.070 0.136 0.000 2.679 300 H HA 0.391 4.948 4.556 0.000 0.000 0.369 300 H C 1.365 176.722 175.328 0.049 0.000 1.178 300 H CA 1.368 57.465 56.048 0.081 0.000 1.419 300 H CB 1.592 31.407 29.762 0.089 0.000 1.458 300 H HN 0.313 nan 8.280 nan 0.000 0.605 301 T N -1.890 112.766 114.554 0.169 0.000 3.085 301 T HA 0.130 4.480 4.350 0.001 0.000 0.264 301 T C 0.172 174.916 174.700 0.072 0.000 1.019 301 T CA -0.320 61.835 62.100 0.092 0.000 0.910 301 T CB 0.387 69.291 68.868 0.059 0.000 1.059 301 T HN 0.425 nan 8.240 nan 0.000 0.542 302 D N -0.027 120.418 120.400 0.074 0.000 2.664 302 D HA 0.382 5.022 4.640 0.001 0.000 0.292 302 D C -0.711 175.581 176.300 -0.013 0.000 1.214 302 D CA -0.740 53.272 54.000 0.019 0.000 0.932 302 D CB 2.193 42.985 40.800 -0.013 0.000 1.420 302 D HN -0.059 nan 8.370 nan 0.000 0.471 303 V N 1.137 121.014 119.914 -0.062 0.000 2.584 303 V HA 0.010 4.130 4.120 0.001 0.000 0.303 303 V C 0.349 176.358 176.094 -0.141 0.000 1.035 303 V CA 0.047 62.293 62.300 -0.090 0.000 1.172 303 V CB 0.673 32.369 31.823 -0.212 0.000 0.896 303 V HN 0.291 nan 8.190 nan 0.000 0.486 304 V N 7.532 127.386 119.914 -0.100 0.000 2.370 304 V HA 0.100 4.220 4.120 0.001 0.000 0.257 304 V C 0.953 176.993 176.094 -0.090 0.000 1.064 304 V CA 0.175 62.378 62.300 -0.161 0.000 0.975 304 V CB 0.570 32.330 31.823 -0.105 0.000 1.067 304 V HN 0.834 nan 8.190 nan 0.000 0.485 305 I N 4.075 124.578 120.570 -0.112 0.000 2.876 305 I HA 0.115 4.285 4.170 0.001 0.000 0.264 305 I C 1.035 177.211 176.117 0.098 0.000 1.204 305 I CA 1.047 62.332 61.300 -0.024 0.000 1.485 305 I CB 0.503 38.467 38.000 -0.061 0.000 1.103 305 I HN 0.602 nan 8.210 nan 0.000 0.446 306 S N -1.002 114.708 115.700 0.015 0.000 2.536 306 S HA 0.698 5.169 4.470 0.001 0.000 0.271 306 S C -0.523 174.032 174.600 -0.076 0.000 1.134 306 S CA -0.151 58.053 58.200 0.006 0.000 0.897 306 S CB 1.001 64.093 63.200 -0.179 0.000 1.094 306 S HN 0.303 nan 8.310 nan 0.000 0.473 307 T N 0.829 115.337 114.554 -0.078 0.000 2.903 307 T HA 0.928 5.278 4.350 0.001 0.000 0.299 307 T C -0.539 174.139 174.700 -0.037 0.000 1.093 307 T CA -0.667 61.409 62.100 -0.041 0.000 1.002 307 T CB 1.480 70.334 68.868 -0.023 0.000 1.127 307 T HN 1.220 nan 8.240 nan 0.000 0.488 308 A N 0.414 123.270 122.820 0.060 0.000 2.556 308 A HA 0.764 5.084 4.320 0.001 0.000 0.294 308 A C -0.935 176.903 177.584 0.422 0.000 1.091 308 A CA -0.895 51.254 52.037 0.187 0.000 0.704 308 A CB 1.279 20.337 19.000 0.097 0.000 1.300 308 A HN 1.095 nan 8.150 nan 0.000 0.406 309 C N 1.488 121.048 119.300 0.434 0.000 2.369 309 C HA 0.543 5.003 4.460 0.001 0.000 0.322 309 C C 0.249 175.329 174.990 0.149 0.000 1.258 309 C CA -0.563 58.645 59.018 0.317 0.000 1.487 309 C CB 0.508 28.389 27.740 0.235 0.000 2.165 309 C HN 0.929 nan 8.230 nan 0.000 0.483 310 H N 5.303 124.123 119.070 -0.416 0.000 2.897 310 H HA 0.044 4.601 4.556 0.000 0.000 0.347 310 H C -1.293 173.888 175.328 -0.245 0.000 1.068 310 H CA -0.149 55.413 56.048 -0.810 0.000 1.426 310 H CB 1.454 30.684 29.762 -0.886 0.000 1.410 310 H HN 0.478 nan 8.280 nan 0.000 0.597 311 P HA -0.082 nan 4.420 nan 0.000 0.223 311 P C 0.908 178.208 177.300 -0.001 0.000 1.151 311 P CA 1.513 64.511 63.100 -0.169 0.000 0.787 311 P CB 0.436 31.998 31.700 -0.230 0.000 0.788 312 T N -6.122 108.535 114.554 0.172 0.000 3.010 312 T HA 0.175 4.525 4.350 0.001 0.000 0.253 312 T C 0.663 175.482 174.700 0.200 0.000 0.939 312 T CA -0.176 62.035 62.100 0.186 0.000 0.910 312 T CB 0.153 69.117 68.868 0.160 0.000 1.226 312 T HN -0.133 nan 8.240 nan 0.000 0.508 313 E N 2.295 122.663 120.200 0.279 0.000 2.227 313 E HA 0.381 4.732 4.350 0.001 0.000 0.268 313 E C -0.869 175.780 176.600 0.081 0.000 0.990 313 E CA -0.594 55.832 56.400 0.044 0.000 0.856 313 E CB 0.987 30.582 29.700 -0.175 0.000 1.159 313 E HN 0.435 nan 8.360 nan 0.000 0.401 314 N N 1.343 120.096 118.700 0.088 0.000 3.050 314 N HA 0.196 4.937 4.740 0.001 0.000 0.289 314 N C -0.604 175.078 175.510 0.287 0.000 1.209 314 N CA 0.103 53.269 53.050 0.195 0.000 1.154 314 N CB -0.023 38.510 38.487 0.077 0.000 1.444 314 N HN 0.163 nan 8.380 nan 0.000 0.529 315 I N 1.675 122.417 120.570 0.287 0.000 2.533 315 I HA 0.407 4.577 4.170 0.001 0.000 0.290 315 I C -0.494 175.821 176.117 0.329 0.000 1.056 315 I CA -0.717 60.763 61.300 0.301 0.000 1.057 315 I CB 2.017 40.010 38.000 -0.011 0.000 1.240 315 I HN 0.125 nan 8.210 nan 0.000 0.423 316 I N 4.911 125.724 120.570 0.405 0.000 2.441 316 I HA 0.617 4.788 4.170 0.001 0.000 0.295 316 I C 0.060 176.499 176.117 0.535 0.000 0.994 316 I CA -0.506 60.986 61.300 0.320 0.000 1.144 316 I CB 1.999 39.912 38.000 -0.146 0.000 1.314 316 I HN 0.604 nan 8.210 nan 0.000 0.445 317 A N 4.627 127.742 122.820 0.492 0.000 2.324 317 A HA 0.824 5.145 4.320 0.001 0.000 0.330 317 A C -0.304 177.404 177.584 0.207 0.000 1.165 317 A CA -0.388 51.807 52.037 0.264 0.000 0.813 317 A CB 1.082 19.997 19.000 -0.142 0.000 1.197 317 A HN 0.715 nan 8.150 nan 0.000 0.484 318 S N 0.218 116.089 115.700 0.285 0.000 2.599 318 S HA 0.918 5.388 4.470 0.001 0.000 0.287 318 S C -0.558 174.111 174.600 0.114 0.000 1.105 318 S CA -0.134 58.200 58.200 0.224 0.000 0.899 318 S CB 1.888 65.346 63.200 0.429 0.000 1.100 318 S HN 2.202 nan 8.310 nan 0.000 0.482 319 A N 0.403 123.153 122.820 -0.117 0.000 2.520 319 A HA 0.947 5.267 4.320 0.001 0.000 0.298 319 A C -0.466 176.920 177.584 -0.331 0.000 1.051 319 A CA -0.464 51.468 52.037 -0.175 0.000 0.690 319 A CB 1.216 20.142 19.000 -0.123 0.000 1.281 319 A HN 1.824 nan 8.150 nan 0.000 0.402 320 A N 1.327 123.962 122.820 -0.309 0.000 2.387 320 A HA 0.861 5.182 4.320 0.001 0.000 0.303 320 A C -0.183 177.310 177.584 -0.151 0.000 1.145 320 A CA -0.650 51.217 52.037 -0.284 0.000 0.801 320 A CB 0.616 19.427 19.000 -0.314 0.000 1.342 320 A HN 0.886 nan 8.150 nan 0.000 0.440 321 L N -0.722 120.409 121.223 -0.153 0.000 2.598 321 L HA 0.218 4.559 4.340 0.001 0.000 0.202 321 L C 1.868 178.695 176.870 -0.073 0.000 1.190 321 L CA -0.075 54.680 54.840 -0.143 0.000 0.869 321 L CB 0.008 41.922 42.059 -0.242 0.000 1.529 321 L HN 1.030 nan 8.230 nan 0.000 0.520 322 E N 0.202 120.367 120.200 -0.058 0.000 2.160 322 E HA -0.202 4.148 4.350 0.001 0.000 0.195 322 E C 1.537 178.134 176.600 -0.004 0.000 0.991 322 E CA 1.395 57.782 56.400 -0.022 0.000 0.810 322 E CB 0.041 29.734 29.700 -0.011 0.000 0.742 322 E HN 0.413 nan 8.360 nan 0.000 0.466 323 N N 0.229 118.928 118.700 -0.002 0.000 2.494 323 N HA -0.077 4.663 4.740 0.001 0.000 0.182 323 N C 0.858 176.382 175.510 0.022 0.000 1.076 323 N CA 0.949 54.007 53.050 0.013 0.000 0.908 323 N CB 0.151 38.648 38.487 0.017 0.000 0.967 323 N HN 0.291 nan 8.380 nan 0.000 0.449 324 D N 0.289 120.703 120.400 0.025 0.000 2.995 324 D HA 0.052 4.693 4.640 0.001 0.000 0.289 324 D C 0.217 176.547 176.300 0.051 0.000 1.116 324 D CA 0.625 54.657 54.000 0.054 0.000 0.994 324 D CB 0.472 41.330 40.800 0.096 0.000 1.209 324 D HN -0.113 nan 8.370 nan 0.000 0.458 325 K N 0.068 120.490 120.400 0.036 0.000 3.529 325 K HA -0.156 4.164 4.320 0.001 0.000 0.313 325 K C 0.142 176.786 176.600 0.073 0.000 1.316 325 K CA 1.170 57.485 56.287 0.048 0.000 0.988 325 K CB -2.270 30.264 32.500 0.056 0.000 1.252 325 K HN 0.467 nan 8.250 nan 0.000 0.438 326 T N -1.246 113.356 114.554 0.079 0.000 2.944 326 T HA 0.738 5.088 4.350 0.001 0.000 0.284 326 T C 0.188 174.940 174.700 0.086 0.000 1.010 326 T CA -1.021 61.115 62.100 0.060 0.000 1.025 326 T CB 1.763 70.647 68.868 0.027 0.000 1.079 326 T HN 0.169 nan 8.240 nan 0.000 0.516 327 I N 1.124 121.666 120.570 -0.047 0.000 2.493 327 I HA 0.494 4.664 4.170 0.001 0.000 0.298 327 I C 0.170 176.231 176.117 -0.092 0.000 0.998 327 I CA -0.897 60.360 61.300 -0.071 0.000 1.137 327 I CB 1.908 39.708 38.000 -0.334 0.000 1.310 327 I HN 0.554 nan 8.210 nan 0.000 0.445 328 K N 6.064 126.469 120.400 0.008 0.000 2.316 328 K HA 0.690 5.011 4.320 0.001 0.000 0.251 328 K C -1.404 175.089 176.600 -0.179 0.000 0.934 328 K CA -0.701 55.448 56.287 -0.231 0.000 0.802 328 K CB 2.507 34.711 32.500 -0.493 0.000 1.171 328 K HN 0.424 nan 8.250 nan 0.000 0.426 329 L N 2.669 123.732 121.223 -0.266 0.000 2.313 329 L HA 0.514 4.855 4.340 0.001 0.000 0.283 329 L C -1.353 175.441 176.870 -0.126 0.000 1.013 329 L CA -0.771 54.072 54.840 0.006 0.000 0.816 329 L CB 0.814 43.002 42.059 0.216 0.000 1.236 329 L HN 0.519 nan 8.230 nan 0.000 0.419 330 W N 3.087 124.494 121.300 0.178 0.000 2.702 330 W HA 0.653 5.314 4.660 0.001 0.000 0.331 330 W C -0.244 176.482 176.519 0.346 0.000 1.049 330 W CA -0.732 56.734 57.345 0.202 0.000 1.230 330 W CB 1.614 31.182 29.460 0.180 0.000 1.408 330 W HN 0.240 nan 8.180 nan 0.000 0.492 331 K N 1.543 122.206 120.400 0.438 0.000 2.371 331 K HA 0.743 5.064 4.320 0.001 0.000 0.251 331 K C -0.773 175.760 176.600 -0.113 0.000 0.934 331 K CA -0.503 55.913 56.287 0.215 0.000 0.798 331 K CB 2.050 34.617 32.500 0.111 0.000 1.204 331 K HN 0.380 nan 8.250 nan 0.000 0.427 332 S N 1.715 117.130 115.700 -0.475 0.000 2.599 332 S HA 0.287 4.758 4.470 0.001 0.000 0.294 332 S C -0.152 174.279 174.600 -0.282 0.000 1.094 332 S CA -0.705 57.128 58.200 -0.611 0.000 0.931 332 S CB 1.352 63.703 63.200 -1.415 0.000 1.093 332 S HN 0.717 nan 8.310 nan 0.000 0.488 333 D N 0.901 121.193 120.400 -0.180 0.000 2.277 333 D HA 0.095 4.735 4.640 0.001 0.000 0.208 333 D C 0.996 177.273 176.300 -0.038 0.000 0.962 333 D CA 0.949 54.899 54.000 -0.083 0.000 0.865 333 D CB -0.169 40.598 40.800 -0.056 0.000 0.939 333 D HN 0.653 nan 8.370 nan 0.000 0.510 334 C N 0.000 119.286 119.300 -0.024 0.000 2.653 334 C HA 0.000 4.460 4.460 0.001 0.000 0.325 334 C CA 0.000 59.075 59.018 0.095 0.000 1.963 334 C CB 0.000 27.820 27.740 0.134 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568