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 2co0_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALMFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GMCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNDLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NMVYIWNLQT 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 0.000 176.248 176.094 0.256 0.000 1.182 31 V CA 0.000 62.422 62.300 0.204 0.000 1.235 31 V CB 0.000 31.986 31.823 0.271 0.000 1.184 32 K N 3.305 123.780 120.400 0.125 0.000 2.581 32 K HA 0.586 4.913 4.320 0.011 0.000 0.249 32 K C -2.898 173.611 176.600 -0.152 0.000 0.966 32 K CA -1.452 54.781 56.287 -0.089 0.000 0.811 32 K CB 3.294 35.738 32.500 -0.093 0.000 1.223 32 K HN 0.657 nan 8.250 nan 0.000 0.438 33 P HA -0.018 nan 4.420 nan 0.000 0.271 33 P C -0.791 176.376 177.300 -0.222 0.000 1.238 33 P CA -0.088 62.851 63.100 -0.269 0.000 0.794 33 P CB 0.493 31.948 31.700 -0.408 0.000 0.959 34 N N -0.404 118.151 118.700 -0.242 0.000 2.646 34 N HA 0.057 4.804 4.740 0.011 0.000 0.303 34 N C -0.994 174.433 175.510 -0.137 0.000 1.921 34 N CA -0.546 52.413 53.050 -0.152 0.000 0.872 34 N CB -0.805 37.616 38.487 -0.110 0.000 1.327 34 N HN 0.210 nan 8.380 nan 0.000 0.492 35 Y N 1.488 121.746 120.300 -0.070 0.000 2.721 35 Y HA 0.291 4.848 4.550 0.013 0.000 0.329 35 Y C 1.042 177.004 175.900 0.103 0.000 1.211 35 Y CA 0.353 58.463 58.100 0.017 0.000 1.512 35 Y CB 0.580 39.015 38.460 -0.040 0.000 1.249 35 Y HN 0.453 nan 8.280 nan 0.000 0.549 36 A N 3.745 126.741 122.820 0.293 0.000 2.413 36 A HA 0.592 4.918 4.320 0.011 0.000 0.307 36 A C -1.435 176.270 177.584 0.202 0.000 1.087 36 A CA -0.977 51.203 52.037 0.240 0.000 0.750 36 A CB 1.086 20.124 19.000 0.064 0.000 1.296 36 A HN 0.652 nan 8.150 nan 0.000 0.423 37 L N 1.873 123.107 121.223 0.019 0.000 2.534 37 L HA 0.180 4.527 4.340 0.011 0.000 0.271 37 L C 0.957 177.586 176.870 -0.402 0.000 1.178 37 L CA 0.816 55.392 54.840 -0.442 0.000 0.907 37 L CB -0.129 41.581 42.059 -0.583 0.000 1.164 37 L HN 0.890 nan 8.230 nan 0.000 0.482 38 M N 3.764 123.061 119.600 -0.505 0.000 2.369 38 M HA 0.224 4.711 4.480 0.011 0.000 0.254 38 M C -0.470 175.170 176.300 -1.100 0.000 1.136 38 M CA 1.131 55.965 55.300 -0.777 0.000 1.190 38 M CB 0.265 32.481 32.600 -0.640 0.000 1.289 38 M HN 0.416 nan 8.290 nan 0.000 0.468 39 F N -1.517 118.300 119.950 -0.222 0.000 2.664 39 F HA 0.412 4.945 4.527 0.010 0.000 0.317 39 F C -0.551 175.075 175.800 -0.290 0.000 1.108 39 F CA -1.235 56.647 58.000 -0.198 0.000 0.957 39 F CB 1.527 40.465 39.000 -0.103 0.000 1.365 39 F HN -0.329 nan 8.300 nan 0.000 0.475 40 T N 3.020 117.570 114.554 -0.007 0.000 2.815 40 T HA 0.566 4.922 4.350 0.011 0.000 0.289 40 T C -0.784 173.853 174.700 -0.105 0.000 1.000 40 T CA -0.489 61.535 62.100 -0.128 0.000 0.958 40 T CB 0.533 69.320 68.868 -0.135 0.000 0.944 40 T HN 0.318 nan 8.240 nan 0.000 0.442 41 L N 3.224 124.311 121.223 -0.228 0.000 2.255 41 L HA 0.725 5.072 4.340 0.011 0.000 0.289 41 L C 0.453 177.145 176.870 -0.296 0.000 1.046 41 L CA -0.839 53.757 54.840 -0.408 0.000 0.816 41 L CB 0.728 42.148 42.059 -1.065 0.000 1.197 41 L HN 0.628 nan 8.230 nan 0.000 0.427 42 A N 2.018 124.805 122.820 -0.056 0.000 2.320 42 A HA 0.906 5.233 4.320 0.011 0.000 0.334 42 A C 0.683 178.366 177.584 0.166 0.000 1.147 42 A CA 0.403 52.463 52.037 0.038 0.000 0.820 42 A CB 1.637 20.649 19.000 0.021 0.000 1.218 42 A HN 0.865 nan 8.150 nan 0.000 0.482 43 G N -0.244 108.621 108.800 0.109 0.000 3.859 43 G HA2 0.015 3.982 3.960 0.011 0.000 0.198 43 G HA3 0.015 3.982 3.960 0.011 0.000 0.198 43 G C 0.094 174.978 174.900 -0.027 0.000 0.972 43 G CA -0.359 44.746 45.100 0.009 0.000 0.882 43 G HN 0.762 nan 8.290 nan 0.000 0.364 44 H N 1.953 121.096 119.070 0.123 0.000 2.897 44 H HA 0.268 4.834 4.556 0.016 0.000 0.347 44 H C 1.726 177.069 175.328 0.025 0.000 1.068 44 H CA 1.353 57.443 56.048 0.069 0.000 1.426 44 H CB 1.519 31.328 29.762 0.079 0.000 1.410 44 H HN 0.362 nan 8.280 nan 0.000 0.597 45 T N 0.176 114.819 114.554 0.148 0.000 3.081 45 T HA 0.194 4.551 4.350 0.011 0.000 0.250 45 T C 0.687 175.418 174.700 0.051 0.000 1.100 45 T CA 0.185 62.327 62.100 0.069 0.000 1.038 45 T CB 0.913 69.803 68.868 0.038 0.000 0.962 45 T HN 0.337 nan 8.240 nan 0.000 0.516 46 K N 0.159 120.590 120.400 0.052 0.000 2.399 46 K HA 0.739 5.066 4.320 0.011 0.000 0.260 46 K C -0.711 175.876 176.600 -0.021 0.000 1.049 46 K CA -1.156 55.135 56.287 0.005 0.000 0.890 46 K CB 1.838 34.328 32.500 -0.017 0.000 1.430 46 K HN 0.108 nan 8.250 nan 0.000 0.459 47 A N 1.043 123.835 122.820 -0.048 0.000 2.587 47 A HA 0.134 4.460 4.320 0.011 0.000 0.235 47 A C 0.094 177.598 177.584 -0.134 0.000 1.044 47 A CA -0.023 51.967 52.037 -0.078 0.000 0.754 47 A CB -0.170 18.777 19.000 -0.088 0.000 0.968 47 A HN 0.335 nan 8.150 nan 0.000 0.509 48 V N 2.739 122.567 119.914 -0.144 0.000 2.732 48 V HA 0.312 4.438 4.120 0.011 0.000 0.297 48 V C 1.403 177.399 176.094 -0.163 0.000 1.060 48 V CA 0.725 62.895 62.300 -0.216 0.000 1.038 48 V CB 1.479 33.218 31.823 -0.141 0.000 1.003 48 V HN 1.234 nan 8.190 nan 0.000 0.481 49 S N 0.773 116.375 115.700 -0.163 0.000 2.554 49 S HA 0.265 4.741 4.470 0.011 0.000 0.227 49 S C 0.524 175.119 174.600 -0.007 0.000 1.050 49 S CA 0.324 58.474 58.200 -0.084 0.000 0.927 49 S CB 0.570 63.705 63.200 -0.109 0.000 0.859 49 S HN 0.782 nan 8.310 nan 0.000 0.494 50 S N 0.487 116.124 115.700 -0.107 0.000 2.548 50 S HA 0.564 5.040 4.470 0.011 0.000 0.278 50 S C -1.537 172.919 174.600 -0.241 0.000 1.150 50 S CA -0.320 57.734 58.200 -0.244 0.000 0.907 50 S CB 1.436 64.507 63.200 -0.216 0.000 1.108 50 S HN 1.043 nan 8.310 nan 0.000 0.459 51 V N 1.994 121.710 119.914 -0.331 0.000 2.656 51 V HA 0.891 5.018 4.120 0.011 0.000 0.307 51 V C -1.188 174.767 176.094 -0.233 0.000 1.051 51 V CA -0.739 61.428 62.300 -0.223 0.000 0.893 51 V CB 1.824 33.514 31.823 -0.222 0.000 0.999 51 V HN 0.744 nan 8.190 nan 0.000 0.426 52 K N 3.568 123.921 120.400 -0.079 0.000 2.501 52 K HA 0.573 4.900 4.320 0.011 0.000 0.252 52 K C -1.579 175.156 176.600 0.226 0.000 0.934 52 K CA -0.320 56.024 56.287 0.095 0.000 0.797 52 K CB 2.511 35.178 32.500 0.279 0.000 1.270 52 K HN 0.679 nan 8.250 nan 0.000 0.431 53 F N 1.532 121.587 119.950 0.175 0.000 2.396 53 F HA 0.137 4.672 4.527 0.014 0.000 0.343 53 F C 1.479 177.042 175.800 -0.394 0.000 1.104 53 F CA -0.046 57.929 58.000 -0.043 0.000 1.161 53 F CB 0.980 39.888 39.000 -0.154 0.000 1.146 53 F HN 0.421 nan 8.300 nan 0.000 0.522 54 S N 3.570 118.856 115.700 -0.690 0.000 2.579 54 S HA 0.185 4.662 4.470 0.011 0.000 0.275 54 S C -1.982 172.281 174.600 -0.562 0.000 1.345 54 S CA -0.985 56.328 58.200 -1.480 0.000 1.031 54 S CB 1.066 63.319 63.200 -1.578 0.000 0.892 54 S HN 0.399 nan 8.310 nan 0.000 0.529 55 P HA -0.126 nan 4.420 nan 0.000 0.216 55 P C 0.912 178.117 177.300 -0.158 0.000 1.150 55 P CA 1.491 64.498 63.100 -0.155 0.000 0.837 55 P CB -0.271 31.397 31.700 -0.053 0.000 0.786 56 N N -1.309 117.288 118.700 -0.170 0.000 2.521 56 N HA 0.031 4.777 4.740 0.011 0.000 0.188 56 N C 1.276 176.695 175.510 -0.152 0.000 1.146 56 N CA 1.063 54.040 53.050 -0.122 0.000 0.893 56 N CB -1.280 37.155 38.487 -0.087 0.000 0.975 56 N HN 0.159 nan 8.380 nan 0.000 0.451 57 G N 0.401 109.040 108.800 -0.269 0.000 2.189 57 G HA2 -0.412 3.554 3.960 0.011 0.000 0.267 57 G HA3 -0.412 3.554 3.960 0.011 0.000 0.267 57 G C 0.676 175.411 174.900 -0.276 0.000 0.975 57 G CA 0.683 45.573 45.100 -0.350 0.000 0.644 57 G HN 0.739 nan 8.290 nan 0.000 0.537 58 E N -1.295 118.660 120.200 -0.407 0.000 2.472 58 E HA 0.314 4.671 4.350 0.011 0.000 0.196 58 E C 0.705 176.890 176.600 -0.691 0.000 1.033 58 E CA -0.506 55.507 56.400 -0.645 0.000 0.886 58 E CB 0.158 29.383 29.700 -0.792 0.000 0.944 58 E HN 0.688 nan 8.360 nan 0.000 0.492 59 W N 0.645 121.880 121.300 -0.109 0.000 2.799 59 W HA 0.578 5.245 4.660 0.011 0.000 0.349 59 W C -1.077 175.524 176.519 0.136 0.000 1.100 59 W CA -1.393 55.961 57.345 0.015 0.000 1.174 59 W CB 1.408 30.880 29.460 0.020 0.000 1.427 59 W HN -0.113 nan 8.180 nan 0.000 0.547 60 L N 2.517 124.067 121.223 0.544 0.000 2.406 60 L HA 0.833 5.179 4.340 0.011 0.000 0.272 60 L C -0.664 176.529 176.870 0.537 0.000 0.980 60 L CA -0.660 54.384 54.840 0.340 0.000 0.831 60 L CB 1.136 43.245 42.059 0.084 0.000 1.253 60 L HN 0.513 nan 8.230 nan 0.000 0.406 61 A N 3.304 126.442 122.820 0.531 0.000 2.317 61 A HA 0.861 5.187 4.320 0.011 0.000 0.327 61 A C -0.490 177.215 177.584 0.202 0.000 1.178 61 A CA -0.086 52.148 52.037 0.329 0.000 0.817 61 A CB 1.006 20.013 19.000 0.012 0.000 1.189 61 A HN 0.833 nan 8.150 nan 0.000 0.489 62 S N 1.092 116.947 115.700 0.258 0.000 2.542 62 S HA 0.844 5.321 4.470 0.011 0.000 0.293 62 S C -0.319 174.368 174.600 0.145 0.000 1.089 62 S CA -0.111 58.223 58.200 0.223 0.000 0.961 62 S CB 1.578 65.051 63.200 0.456 0.000 1.062 62 S HN 1.620 nan 8.310 nan 0.000 0.483 63 S N 0.634 116.319 115.700 -0.024 0.000 2.568 63 S HA 0.877 5.353 4.470 0.011 0.000 0.293 63 S C -0.515 173.918 174.600 -0.279 0.000 1.089 63 S CA -0.658 57.480 58.200 -0.103 0.000 0.945 63 S CB 1.570 64.716 63.200 -0.091 0.000 1.077 63 S HN 1.241 nan 8.310 nan 0.000 0.485 64 S N 0.174 115.690 115.700 -0.306 0.000 2.607 64 S HA 0.678 5.154 4.470 0.011 0.000 0.273 64 S C 0.701 175.187 174.600 -0.191 0.000 1.148 64 S CA -0.218 57.761 58.200 -0.368 0.000 0.833 64 S CB 1.073 63.837 63.200 -0.728 0.000 1.130 64 S HN 1.536 nan 8.310 nan 0.000 0.470 65 A N 1.230 123.955 122.820 -0.158 0.000 2.216 65 A HA 0.020 4.347 4.320 0.011 0.000 0.214 65 A C 1.157 178.699 177.584 -0.071 0.000 1.160 65 A CA 1.680 53.651 52.037 -0.110 0.000 0.725 65 A CB -0.864 18.081 19.000 -0.091 0.000 0.784 65 A HN 0.876 nan 8.150 nan 0.000 0.472 66 D N -1.273 119.094 120.400 -0.054 0.000 2.328 66 D HA 0.008 4.655 4.640 0.011 0.000 0.226 66 D C 0.582 176.892 176.300 0.016 0.000 1.066 66 D CA 0.294 54.295 54.000 0.002 0.000 0.861 66 D CB -0.406 40.429 40.800 0.058 0.000 0.912 66 D HN 0.469 nan 8.370 nan 0.000 0.521 67 K N -1.368 119.030 120.400 -0.005 0.000 3.500 67 K HA -0.164 4.163 4.320 0.011 0.000 0.313 67 K C -0.255 176.377 176.600 0.053 0.000 1.338 67 K CA 0.673 56.977 56.287 0.030 0.000 0.963 67 K CB -1.838 30.694 32.500 0.053 0.000 1.267 67 K HN 0.313 nan 8.250 nan 0.000 0.448 68 L N 0.856 122.109 121.223 0.049 0.000 2.322 68 L HA 0.639 4.986 4.340 0.011 0.000 0.269 68 L C 0.247 177.154 176.870 0.062 0.000 1.012 68 L CA -1.215 53.654 54.840 0.047 0.000 0.815 68 L CB 1.411 43.525 42.059 0.091 0.000 1.295 68 L HN -0.024 nan 8.230 nan 0.000 0.438 69 I N 1.370 121.900 120.570 -0.066 0.000 2.465 69 I HA 0.369 4.545 4.170 0.011 0.000 0.291 69 I C -0.612 175.445 176.117 -0.100 0.000 1.014 69 I CA -0.556 60.686 61.300 -0.096 0.000 1.093 69 I CB 1.950 39.734 38.000 -0.360 0.000 1.267 69 I HN 0.502 nan 8.210 nan 0.000 0.431 70 K N 6.459 126.874 120.400 0.024 0.000 2.324 70 K HA 0.629 4.956 4.320 0.011 0.000 0.253 70 K C -1.199 175.260 176.600 -0.235 0.000 0.932 70 K CA -0.814 55.373 56.287 -0.167 0.000 0.799 70 K CB 2.632 35.021 32.500 -0.186 0.000 1.154 70 K HN 0.337 nan 8.250 nan 0.000 0.425 71 I N 2.415 122.667 120.570 -0.530 0.000 2.377 71 I HA 0.393 4.569 4.170 0.011 0.000 0.293 71 I C -0.830 174.996 176.117 -0.486 0.000 0.987 71 I CA -0.700 60.407 61.300 -0.321 0.000 1.185 71 I CB 0.697 38.461 38.000 -0.393 0.000 1.341 71 I HN 0.571 nan 8.210 nan 0.000 0.455 72 W N 3.047 124.399 121.300 0.087 0.000 2.882 72 W HA 0.660 5.324 4.660 0.008 0.000 0.345 72 W C 0.431 177.120 176.519 0.283 0.000 1.125 72 W CA -1.100 56.321 57.345 0.127 0.000 1.167 72 W CB 1.021 30.548 29.460 0.111 0.000 1.431 72 W HN 0.611 nan 8.180 nan 0.000 0.543 73 G N 0.603 109.674 108.800 0.452 0.000 2.358 73 G HA2 0.423 4.389 3.960 0.011 0.000 0.273 73 G HA3 0.423 4.389 3.960 0.011 0.000 0.273 73 G C 0.732 175.741 174.900 0.183 0.000 1.215 73 G CA 0.089 45.363 45.100 0.290 0.000 0.910 73 G HN 0.795 nan 8.290 nan 0.000 0.467 74 A N 2.837 125.678 122.820 0.035 0.000 2.019 74 A HA -0.036 4.290 4.320 0.011 0.000 0.219 74 A C 1.660 179.178 177.584 -0.109 0.000 1.164 74 A CA 1.313 53.351 52.037 0.003 0.000 0.644 74 A CB -0.253 18.648 19.000 -0.165 0.000 0.805 74 A HN 0.739 nan 8.150 nan 0.000 0.449 75 Y N -0.200 120.206 120.300 0.177 0.000 2.500 75 Y HA 0.086 4.644 4.550 0.012 0.000 0.284 75 Y C 1.773 177.810 175.900 0.227 0.000 1.118 75 Y CA 0.444 58.641 58.100 0.161 0.000 1.241 75 Y CB -0.130 38.363 38.460 0.054 0.000 1.171 75 Y HN 0.519 nan 8.280 nan 0.000 0.540 76 D N -1.902 118.618 120.400 0.200 0.000 2.389 76 D HA 0.182 4.828 4.640 0.011 0.000 0.206 76 D C 1.808 177.777 176.300 -0.551 0.000 1.055 76 D CA 0.676 54.638 54.000 -0.064 0.000 0.856 76 D CB -0.179 40.610 40.800 -0.018 0.000 0.957 76 D HN 0.223 nan 8.370 nan 0.000 0.509 77 G N 0.906 109.579 108.800 -0.212 0.000 2.179 77 G HA2 -0.382 3.585 3.960 0.011 0.000 0.257 77 G HA3 -0.382 3.585 3.960 0.011 0.000 0.257 77 G C 0.139 175.033 174.900 -0.011 0.000 1.010 77 G CA 0.418 45.408 45.100 -0.183 0.000 0.736 77 G HN 0.636 nan 8.290 nan 0.000 0.513 78 K N -0.015 120.417 120.400 0.054 0.000 2.297 78 K HA 0.482 4.809 4.320 0.011 0.000 0.286 78 K C 0.422 177.171 176.600 0.250 0.000 1.053 78 K CA -1.012 55.353 56.287 0.131 0.000 0.940 78 K CB 0.156 32.696 32.500 0.066 0.000 1.019 78 K HN 0.124 nan 8.250 nan 0.000 0.475 79 F N 3.725 123.732 119.950 0.095 0.000 2.572 79 F HA 0.002 4.535 4.527 0.009 0.000 0.370 79 F C 0.845 176.524 175.800 -0.202 0.000 1.103 79 F CA 0.444 58.304 58.000 -0.233 0.000 1.286 79 F CB 1.110 39.899 39.000 -0.351 0.000 1.105 79 F HN 0.795 nan 8.300 nan 0.000 0.583 80 E N 3.338 122.806 120.200 -1.220 0.000 2.288 80 E HA 0.191 4.547 4.350 0.011 0.000 0.200 80 E C -0.748 175.143 176.600 -1.181 0.000 0.880 80 E CA 0.565 56.447 56.400 -0.862 0.000 0.971 80 E CB 0.306 29.704 29.700 -0.504 0.000 0.954 80 E HN 0.655 nan 8.360 nan 0.000 0.489 81 K N -2.143 117.303 120.400 -1.590 0.000 2.711 81 K HA 0.416 4.743 4.320 0.011 0.000 0.294 81 K C -1.496 174.739 176.600 -0.609 0.000 1.037 81 K CA -0.827 54.887 56.287 -0.955 0.000 0.858 81 K CB 1.337 33.524 32.500 -0.522 0.000 1.521 81 K HN -0.146 nan 8.250 nan 0.000 0.386 82 T N 1.680 116.123 114.554 -0.185 0.000 2.807 82 T HA 0.540 4.896 4.350 0.011 0.000 0.279 82 T C -0.596 173.976 174.700 -0.213 0.000 0.993 82 T CA -0.649 61.382 62.100 -0.115 0.000 0.970 82 T CB 0.487 69.361 68.868 0.009 0.000 0.950 82 T HN 0.416 nan 8.240 nan 0.000 0.441 83 I N 3.379 123.759 120.570 -0.316 0.000 2.389 83 I HA 0.457 4.633 4.170 0.011 0.000 0.288 83 I C 0.345 176.157 176.117 -0.508 0.000 0.999 83 I CA -0.497 60.514 61.300 -0.481 0.000 1.129 83 I CB 1.560 39.100 38.000 -0.767 0.000 1.288 83 I HN 0.671 nan 8.210 nan 0.000 0.444 84 S N 3.196 118.695 115.700 -0.335 0.000 2.671 84 S HA 0.955 5.431 4.470 0.011 0.000 0.299 84 S C 0.201 174.848 174.600 0.078 0.000 1.116 84 S CA 0.028 58.139 58.200 -0.148 0.000 0.912 84 S CB 2.454 65.627 63.200 -0.045 0.000 1.130 84 S HN 0.936 nan 8.310 nan 0.000 0.501 85 G N -0.353 108.558 108.800 0.185 0.000 3.819 85 G HA2 0.020 3.987 3.960 0.011 0.000 0.210 85 G HA3 0.020 3.987 3.960 0.011 0.000 0.210 85 G C -0.180 174.809 174.900 0.149 0.000 1.018 85 G CA -0.549 44.695 45.100 0.240 0.000 0.882 85 G HN 0.769 nan 8.290 nan 0.000 0.377 86 H N 1.059 120.273 119.070 0.238 0.000 2.948 86 H HA 0.263 4.832 4.556 0.021 0.000 0.351 86 H C 1.203 176.577 175.328 0.076 0.000 1.079 86 H CA 0.778 56.909 56.048 0.139 0.000 1.407 86 H CB 1.660 31.503 29.762 0.136 0.000 1.373 86 H HN 0.134 nan 8.280 nan 0.000 0.605 87 K N 1.566 122.091 120.400 0.209 0.000 2.243 87 K HA 0.205 4.531 4.320 0.011 0.000 0.201 87 K C 0.326 176.974 176.600 0.080 0.000 1.051 87 K CA 0.573 56.928 56.287 0.114 0.000 0.970 87 K CB 0.443 32.998 32.500 0.091 0.000 0.755 87 K HN 0.356 nan 8.250 nan 0.000 0.465 88 L N -2.084 119.181 121.223 0.070 0.000 2.301 88 L HA 0.463 4.809 4.340 0.011 0.000 0.249 88 L C 0.382 177.224 176.870 -0.048 0.000 1.069 88 L CA -1.524 53.318 54.840 0.002 0.000 0.865 88 L CB 1.231 43.279 42.059 -0.018 0.000 1.467 88 L HN -0.001 nan 8.230 nan 0.000 0.419 89 G N 0.422 109.166 108.800 -0.093 0.000 2.568 89 G HA2 0.255 4.222 3.960 0.011 0.000 0.231 89 G HA3 0.255 4.222 3.960 0.011 0.000 0.231 89 G C -0.591 174.201 174.900 -0.180 0.000 1.261 89 G CA -0.083 44.941 45.100 -0.126 0.000 0.855 89 G HN 0.360 nan 8.290 nan 0.000 0.576 90 I N 0.517 120.981 120.570 -0.177 0.000 2.406 90 I HA 0.172 4.349 4.170 0.011 0.000 0.290 90 I C 0.822 176.827 176.117 -0.188 0.000 0.999 90 I CA -0.447 60.726 61.300 -0.212 0.000 1.124 90 I CB 2.202 40.104 38.000 -0.163 0.000 1.289 90 I HN 0.453 nan 8.210 nan 0.000 0.441 91 S N 2.509 118.084 115.700 -0.208 0.000 2.503 91 S HA 0.111 4.588 4.470 0.011 0.000 0.215 91 S C -0.081 174.422 174.600 -0.162 0.000 1.003 91 S CA 0.218 58.257 58.200 -0.268 0.000 0.910 91 S CB -0.068 62.824 63.200 -0.513 0.000 0.790 91 S HN 0.755 nan 8.310 nan 0.000 0.514 92 D N -0.305 120.048 120.400 -0.077 0.000 2.683 92 D HA 0.440 5.087 4.640 0.011 0.000 0.246 92 D C -1.600 174.715 176.300 0.025 0.000 1.238 92 D CA -0.406 53.617 54.000 0.039 0.000 0.759 92 D CB 1.896 42.770 40.800 0.123 0.000 1.349 92 D HN 0.005 nan 8.370 nan 0.000 0.426 93 V N -1.085 118.849 119.914 0.033 0.000 3.012 93 V HA 1.066 5.192 4.120 0.011 0.000 0.307 93 V C -1.185 174.939 176.094 0.050 0.000 1.166 93 V CA -0.619 61.687 62.300 0.010 0.000 0.974 93 V CB 1.210 32.986 31.823 -0.078 0.000 1.040 93 V HN 0.935 nan 8.190 nan 0.000 0.428 94 A N 2.212 125.081 122.820 0.082 0.000 2.515 94 A HA 0.900 5.227 4.320 0.011 0.000 0.298 94 A C -1.662 176.112 177.584 0.316 0.000 1.059 94 A CA -0.657 51.525 52.037 0.241 0.000 0.698 94 A CB 1.396 20.595 19.000 0.332 0.000 1.289 94 A HN 0.979 nan 8.150 nan 0.000 0.404 95 W N 1.268 122.781 121.300 0.356 0.000 2.375 95 W HA 0.540 5.208 4.660 0.014 0.000 0.336 95 W C 0.966 177.549 176.519 0.107 0.000 1.160 95 W CA 0.233 57.731 57.345 0.255 0.000 1.266 95 W CB 1.527 31.084 29.460 0.162 0.000 1.195 95 W HN 0.827 nan 8.180 nan 0.000 0.599 96 S N -0.048 115.605 115.700 -0.078 0.000 2.632 96 S HA 0.172 4.649 4.470 0.011 0.000 0.267 96 S C 0.873 175.393 174.600 -0.135 0.000 1.276 96 S CA -0.513 57.260 58.200 -0.712 0.000 0.998 96 S CB 1.353 64.021 63.200 -0.888 0.000 0.953 96 S HN 0.435 nan 8.310 nan 0.000 0.547 97 S N 1.131 116.751 115.700 -0.133 0.000 2.440 97 S HA -0.127 4.349 4.470 0.011 0.000 0.240 97 S C 1.227 175.822 174.600 -0.008 0.000 1.014 97 S CA 1.512 59.700 58.200 -0.021 0.000 0.980 97 S CB -0.567 62.620 63.200 -0.022 0.000 0.775 97 S HN 0.949 nan 8.310 nan 0.000 0.499 98 D N -0.104 120.284 120.400 -0.021 0.000 2.388 98 D HA 0.194 4.841 4.640 0.011 0.000 0.221 98 D C 0.280 176.618 176.300 0.062 0.000 1.133 98 D CA 0.207 54.215 54.000 0.013 0.000 0.831 98 D CB -0.366 40.437 40.800 0.005 0.000 0.962 98 D HN 0.060 nan 8.370 nan 0.000 0.502 99 S N -0.620 115.142 115.700 0.104 0.000 3.257 99 S HA -0.284 4.192 4.470 0.011 0.000 0.300 99 S C 0.913 175.715 174.600 0.336 0.000 1.275 99 S CA 1.188 59.511 58.200 0.204 0.000 1.023 99 S CB -2.182 61.047 63.200 0.050 0.000 1.180 99 S HN 0.669 nan 8.310 nan 0.000 0.660 100 N N -0.385 118.442 118.700 0.212 0.000 2.432 100 N HA 0.294 5.040 4.740 0.011 0.000 0.174 100 N C 0.334 175.934 175.510 0.149 0.000 1.037 100 N CA 0.439 53.588 53.050 0.166 0.000 0.892 100 N CB 0.264 38.803 38.487 0.087 0.000 1.049 100 N HN 0.357 nan 8.380 nan 0.000 0.442 101 L N 0.892 122.183 121.223 0.113 0.000 2.313 101 L HA 0.564 4.911 4.340 0.011 0.000 0.268 101 L C -1.129 175.824 176.870 0.138 0.000 1.010 101 L CA -0.909 53.992 54.840 0.101 0.000 0.814 101 L CB 1.738 43.821 42.059 0.039 0.000 1.304 101 L HN -0.031 nan 8.230 nan 0.000 0.441 102 L N 1.196 122.547 121.223 0.212 0.000 2.455 102 L HA 0.630 4.977 4.340 0.011 0.000 0.264 102 L C -1.080 176.008 176.870 0.362 0.000 0.968 102 L CA -0.360 54.567 54.840 0.145 0.000 0.827 102 L CB 2.156 44.092 42.059 -0.204 0.000 1.317 102 L HN 0.258 nan 8.230 nan 0.000 0.407 103 V N 3.549 123.633 119.914 0.283 0.000 2.680 103 V HA 0.923 5.050 4.120 0.011 0.000 0.309 103 V C -0.664 175.511 176.094 0.135 0.000 1.052 103 V CA 0.029 62.391 62.300 0.103 0.000 0.908 103 V CB 2.248 33.898 31.823 -0.289 0.000 1.001 103 V HN 0.973 nan 8.190 nan 0.000 0.431 104 S N 5.111 120.937 115.700 0.210 0.000 2.568 104 S HA 0.933 5.410 4.470 0.011 0.000 0.293 104 S C -0.531 174.142 174.600 0.122 0.000 1.089 104 S CA -0.336 57.998 58.200 0.223 0.000 0.945 104 S CB 1.942 65.420 63.200 0.464 0.000 1.077 104 S HN 1.656 nan 8.310 nan 0.000 0.485 105 A N 1.245 124.067 122.820 0.005 0.000 2.304 105 A HA 0.827 5.154 4.320 0.011 0.000 0.314 105 A C -0.086 177.388 177.584 -0.184 0.000 1.187 105 A CA -0.656 51.352 52.037 -0.049 0.000 0.810 105 A CB 1.162 20.164 19.000 0.003 0.000 1.183 105 A HN 1.025 nan 8.150 nan 0.000 0.487 106 S N 0.823 116.373 115.700 -0.249 0.000 2.634 106 S HA 0.454 4.930 4.470 0.011 0.000 0.296 106 S C -0.014 174.524 174.600 -0.104 0.000 1.104 106 S CA -0.509 57.494 58.200 -0.329 0.000 0.920 106 S CB 1.320 64.053 63.200 -0.778 0.000 1.111 106 S HN 0.565 nan 8.310 nan 0.000 0.493 107 D N 1.397 121.726 120.400 -0.117 0.000 2.310 107 D HA -0.042 4.605 4.640 0.011 0.000 0.212 107 D C 1.012 177.406 176.300 0.157 0.000 0.965 107 D CA 1.032 55.022 54.000 -0.017 0.000 0.879 107 D CB -0.234 40.373 40.800 -0.322 0.000 0.921 107 D HN 0.772 nan 8.370 nan 0.000 0.510 108 D N 0.344 120.789 120.400 0.075 0.000 2.371 108 D HA -0.111 4.536 4.640 0.011 0.000 0.234 108 D C 0.363 176.740 176.300 0.127 0.000 1.049 108 D CA 0.193 54.262 54.000 0.115 0.000 0.907 108 D CB -0.233 40.647 40.800 0.134 0.000 0.891 108 D HN 0.069 nan 8.370 nan 0.000 0.531 109 K N -1.719 118.766 120.400 0.141 0.000 3.512 109 K HA -0.169 4.157 4.320 0.011 0.000 0.309 109 K C 0.155 176.852 176.600 0.162 0.000 1.350 109 K CA 1.290 57.667 56.287 0.149 0.000 0.960 109 K CB -2.613 29.963 32.500 0.126 0.000 1.290 109 K HN 0.585 nan 8.250 nan 0.000 0.454 110 T N -1.594 113.040 114.554 0.132 0.000 2.926 110 T HA 0.777 5.133 4.350 0.011 0.000 0.289 110 T C -0.368 174.386 174.700 0.091 0.000 1.054 110 T CA -1.085 61.071 62.100 0.094 0.000 1.015 110 T CB 2.109 71.017 68.868 0.067 0.000 1.167 110 T HN 0.073 nan 8.240 nan 0.000 0.526 111 L N 0.472 121.659 121.223 -0.061 0.000 2.341 111 L HA 0.701 5.047 4.340 0.011 0.000 0.267 111 L C -0.148 176.629 176.870 -0.156 0.000 1.009 111 L CA -0.758 54.032 54.840 -0.083 0.000 0.819 111 L CB 2.217 44.084 42.059 -0.319 0.000 1.323 111 L HN 0.695 nan 8.230 nan 0.000 0.425 112 K N 2.398 122.725 120.400 -0.123 0.000 2.427 112 K HA 0.619 4.945 4.320 0.011 0.000 0.252 112 K C -1.376 174.887 176.600 -0.561 0.000 0.931 112 K CA -0.524 55.459 56.287 -0.507 0.000 0.793 112 K CB 2.406 34.343 32.500 -0.938 0.000 1.211 112 K HN 0.404 nan 8.250 nan 0.000 0.426 113 I N 2.654 122.883 120.570 -0.568 0.000 2.331 113 I HA 0.315 4.491 4.170 0.011 0.000 0.292 113 I C -0.914 174.960 176.117 -0.405 0.000 0.998 113 I CA -0.575 60.548 61.300 -0.295 0.000 1.267 113 I CB 0.557 38.482 38.000 -0.125 0.000 1.386 113 I HN 0.393 nan 8.210 nan 0.000 0.476 114 W N 4.571 125.861 121.300 -0.016 0.000 2.666 114 W HA 0.321 4.984 4.660 0.004 0.000 0.334 114 W C -0.087 176.411 176.519 -0.036 0.000 1.051 114 W CA -0.688 56.627 57.345 -0.051 0.000 1.224 114 W CB 0.774 30.176 29.460 -0.096 0.000 1.405 114 W HN 0.320 nan 8.180 nan 0.000 0.513 115 D N 1.812 122.328 120.400 0.194 0.000 2.339 115 D HA 0.079 4.726 4.640 0.011 0.000 0.241 115 D C 0.978 177.321 176.300 0.071 0.000 1.183 115 D CA 0.083 54.145 54.000 0.104 0.000 0.859 115 D CB 1.754 42.593 40.800 0.065 0.000 1.067 115 D HN 0.238 nan 8.370 nan 0.000 0.484 116 V N 3.820 123.757 119.914 0.037 0.000 2.324 116 V HA -0.292 3.835 4.120 0.011 0.000 0.250 116 V C 2.531 178.558 176.094 -0.111 0.000 1.060 116 V CA 2.344 64.611 62.300 -0.056 0.000 1.042 116 V CB -0.743 31.082 31.823 0.003 0.000 0.650 116 V HN 0.710 nan 8.190 nan 0.000 0.450 117 S N 0.705 116.369 115.700 -0.059 0.000 2.406 117 S HA -0.134 4.342 4.470 0.011 0.000 0.228 117 S C 1.985 176.543 174.600 -0.069 0.000 1.020 117 S CA 1.383 59.536 58.200 -0.077 0.000 0.965 117 S CB -0.364 62.824 63.200 -0.021 0.000 0.798 117 S HN 0.729 nan 8.310 nan 0.000 0.488 118 S N -0.106 115.573 115.700 -0.035 0.000 2.492 118 S HA 0.465 4.941 4.470 0.011 0.000 0.218 118 S C 1.777 176.361 174.600 -0.026 0.000 1.016 118 S CA 0.576 58.761 58.200 -0.024 0.000 0.916 118 S CB -0.526 62.675 63.200 0.002 0.000 0.791 118 S HN 1.492 nan 8.310 nan 0.000 0.513 119 G N 2.309 111.095 108.800 -0.023 0.000 2.184 119 G HA2 -0.319 3.647 3.960 0.011 0.000 0.264 119 G HA3 -0.319 3.647 3.960 0.011 0.000 0.264 119 G C -0.049 174.924 174.900 0.121 0.000 0.975 119 G CA 0.572 45.657 45.100 -0.025 0.000 0.642 119 G HN 0.907 nan 8.290 nan 0.000 0.536 120 K N -0.661 119.825 120.400 0.143 0.000 2.098 120 K HA 0.609 4.936 4.320 0.011 0.000 0.261 120 K C 0.413 177.142 176.600 0.214 0.000 0.987 120 K CA -0.487 55.911 56.287 0.184 0.000 0.916 120 K CB 1.629 34.172 32.500 0.072 0.000 1.039 120 K HN 0.405 nan 8.250 nan 0.000 0.455 121 C N 5.233 124.577 119.300 0.073 0.000 2.540 121 C HA 0.181 4.648 4.460 0.011 0.000 0.377 121 C C 1.623 176.458 174.990 -0.259 0.000 1.274 121 C CA -0.641 58.150 59.018 -0.380 0.000 1.718 121 C CB -1.866 25.439 27.740 -0.724 0.000 2.391 121 C HN 0.934 nan 8.230 nan 0.000 0.565 122 L N 4.017 125.105 121.223 -0.225 0.000 2.109 122 L HA 0.111 4.457 4.340 0.011 0.000 0.207 122 L C 1.281 178.049 176.870 -0.169 0.000 1.086 122 L CA 1.268 56.025 54.840 -0.138 0.000 0.760 122 L CB -0.434 41.581 42.059 -0.073 0.000 0.910 122 L HN 0.663 nan 8.230 nan 0.000 0.437 123 K N -1.008 119.236 120.400 -0.261 0.000 2.568 123 K HA 0.378 4.705 4.320 0.011 0.000 0.273 123 K C -1.228 175.172 176.600 -0.334 0.000 0.951 123 K CA -0.489 55.658 56.287 -0.235 0.000 0.854 123 K CB 2.424 34.833 32.500 -0.153 0.000 1.424 123 K HN -0.328 nan 8.250 nan 0.000 0.427 124 T N 2.351 116.748 114.554 -0.263 0.000 2.833 124 T HA 0.375 4.731 4.350 0.011 0.000 0.297 124 T C -0.274 174.286 174.700 -0.234 0.000 1.015 124 T CA -0.657 61.278 62.100 -0.275 0.000 0.963 124 T CB 0.299 69.038 68.868 -0.215 0.000 0.955 124 T HN 0.248 nan 8.240 nan 0.000 0.449 125 L N 4.319 125.323 121.223 -0.365 0.000 2.278 125 L HA 0.469 4.816 4.340 0.011 0.000 0.287 125 L C 0.425 177.078 176.870 -0.362 0.000 1.072 125 L CA -0.404 54.097 54.840 -0.565 0.000 0.819 125 L CB 0.218 41.453 42.059 -1.374 0.000 1.176 125 L HN 0.372 nan 8.230 nan 0.000 0.435 126 K N 2.183 122.592 120.400 0.015 0.000 2.259 126 K HA 0.729 5.055 4.320 0.011 0.000 0.252 126 K C 0.496 177.320 176.600 0.373 0.000 0.936 126 K CA -0.338 56.047 56.287 0.164 0.000 0.810 126 K CB 2.387 34.942 32.500 0.091 0.000 1.143 126 K HN 0.742 nan 8.250 nan 0.000 0.427 127 G N 0.926 109.903 108.800 0.295 0.000 3.758 127 G HA2 -0.109 3.858 3.960 0.011 0.000 0.206 127 G HA3 -0.109 3.858 3.960 0.011 0.000 0.206 127 G C -0.338 174.609 174.900 0.079 0.000 0.946 127 G CA -0.504 44.685 45.100 0.148 0.000 0.885 127 G HN 0.545 nan 8.290 nan 0.000 0.392 128 H N 1.869 121.084 119.070 0.242 0.000 2.897 128 H HA 0.341 4.910 4.556 0.022 0.000 0.347 128 H C 1.390 176.770 175.328 0.087 0.000 1.068 128 H CA 1.210 57.352 56.048 0.156 0.000 1.426 128 H CB 1.609 31.488 29.762 0.195 0.000 1.410 128 H HN 0.354 nan 8.280 nan 0.000 0.597 129 S N 2.015 117.827 115.700 0.187 0.000 2.582 129 S HA 0.097 4.573 4.470 0.011 0.000 0.234 129 S C 0.615 175.225 174.600 0.017 0.000 0.961 129 S CA -0.468 57.780 58.200 0.079 0.000 0.953 129 S CB 0.208 63.434 63.200 0.043 0.000 0.800 129 S HN 0.597 nan 8.310 nan 0.000 0.471 130 N N -0.314 118.399 118.700 0.021 0.000 3.378 130 N HA 0.277 5.024 4.740 0.011 0.000 0.294 130 N C -1.855 173.602 175.510 -0.088 0.000 1.544 130 N CA -0.711 52.242 53.050 -0.162 0.000 0.872 130 N CB 0.210 38.584 38.487 -0.189 0.000 1.670 130 N HN 0.033 nan 8.380 nan 0.000 0.551 131 Y N 0.265 120.536 120.300 -0.049 0.000 2.811 131 Y HA 0.083 4.391 4.550 -0.404 0.000 0.334 131 Y C 0.716 176.605 175.900 -0.018 0.000 1.247 131 Y CA -0.222 57.818 58.100 -0.100 0.000 1.526 131 Y CB -0.140 38.117 38.460 -0.338 0.000 1.284 131 Y HN 0.003 nan 8.280 nan 0.000 0.586 132 V N 5.246 125.245 119.914 0.141 0.000 2.383 132 V HA 0.073 4.199 4.120 0.011 0.000 0.275 132 V C 0.334 176.536 176.094 0.180 0.000 1.036 132 V CA -0.347 61.980 62.300 0.045 0.000 0.889 132 V CB 0.764 32.599 31.823 0.020 0.000 0.985 132 V HN 0.823 nan 8.190 nan 0.000 0.459 133 F N 4.002 123.989 119.950 0.062 0.000 2.622 133 F HA 0.274 4.784 4.527 -0.030 0.000 0.288 133 F C 0.959 176.827 175.800 0.112 0.000 1.120 133 F CA -0.157 57.913 58.000 0.117 0.000 1.423 133 F CB 0.620 39.762 39.000 0.237 0.000 1.127 133 F HN 0.621 nan 8.300 nan 0.000 0.588 134 C N -0.780 118.660 119.300 0.233 0.000 3.173 134 C HA 0.795 5.262 4.460 0.011 0.000 0.310 134 C C -0.537 174.555 174.990 0.169 0.000 1.306 134 C CA -1.382 57.749 59.018 0.188 0.000 1.426 134 C CB 0.890 28.779 27.740 0.249 0.000 1.800 134 C HN 0.495 nan 8.230 nan 0.000 0.470 135 C N 1.093 120.499 119.300 0.177 0.000 3.311 135 C HA 0.948 5.414 4.460 0.011 0.000 0.325 135 C C -1.477 173.634 174.990 0.202 0.000 1.352 135 C CA -0.323 58.786 59.018 0.151 0.000 1.308 135 C CB 1.390 29.167 27.740 0.062 0.000 1.619 135 C HN 1.155 nan 8.230 nan 0.000 0.469 136 N N -0.418 118.401 118.700 0.197 0.000 3.049 136 N HA 0.502 5.248 4.740 0.011 0.000 0.244 136 N C -1.847 173.867 175.510 0.340 0.000 1.203 136 N CA -0.323 52.924 53.050 0.327 0.000 0.945 136 N CB 1.362 40.135 38.487 0.478 0.000 1.616 136 N HN 0.736 nan 8.380 nan 0.000 0.505 137 F N 1.208 121.367 119.950 0.348 0.000 2.370 137 F HA 0.351 4.887 4.527 0.015 0.000 0.324 137 F C 1.396 177.294 175.800 0.163 0.000 1.116 137 F CA -0.442 57.702 58.000 0.241 0.000 1.123 137 F CB 0.763 39.864 39.000 0.168 0.000 1.238 137 F HN 0.422 nan 8.300 nan 0.000 0.536 138 N N 1.514 120.183 118.700 -0.051 0.000 2.434 138 N HA 0.291 5.038 4.740 0.011 0.000 0.266 138 N C -2.450 172.972 175.510 -0.146 0.000 1.223 138 N CA -2.131 50.539 53.050 -0.632 0.000 0.972 138 N CB -0.203 37.383 38.487 -1.501 0.000 1.207 138 N HN 0.115 nan 8.380 nan 0.000 0.525 139 P HA -0.123 nan 4.420 nan 0.000 0.217 139 P C 0.783 178.058 177.300 -0.041 0.000 1.148 139 P CA 1.752 64.833 63.100 -0.031 0.000 0.828 139 P CB 0.167 31.848 31.700 -0.032 0.000 0.783 140 Q N -1.345 118.408 119.800 -0.079 0.000 2.369 140 Q HA 0.049 4.395 4.340 0.011 0.000 0.206 140 Q C 0.919 176.904 176.000 -0.026 0.000 0.963 140 Q CA 0.775 56.548 55.803 -0.050 0.000 0.894 140 Q CB -0.633 28.070 28.738 -0.058 0.000 0.965 140 Q HN -0.007 nan 8.270 nan 0.000 0.475 141 S N 0.751 116.447 115.700 -0.005 0.000 3.587 141 S HA -0.157 4.320 4.470 0.011 0.000 0.337 141 S C 0.584 175.264 174.600 0.133 0.000 1.119 141 S CA 0.850 59.087 58.200 0.061 0.000 0.976 141 S CB -1.593 61.523 63.200 -0.140 0.000 0.922 141 S HN 0.780 nan 8.310 nan 0.000 0.503 142 N N 0.190 118.951 118.700 0.103 0.000 2.184 142 N HA 0.220 4.967 4.740 0.011 0.000 0.206 142 N C 0.118 175.712 175.510 0.139 0.000 1.151 142 N CA -0.029 53.085 53.050 0.108 0.000 0.878 142 N CB 0.331 38.849 38.487 0.051 0.000 1.014 142 N HN 0.517 nan 8.380 nan 0.000 0.512 143 L N 0.703 122.014 121.223 0.147 0.000 2.350 143 L HA 0.610 4.957 4.340 0.011 0.000 0.260 143 L C -0.876 176.132 176.870 0.230 0.000 1.015 143 L CA -0.930 54.011 54.840 0.170 0.000 0.821 143 L CB 2.685 44.810 42.059 0.109 0.000 1.370 143 L HN -0.140 nan 8.230 nan 0.000 0.416 144 I N 1.533 122.268 120.570 0.275 0.000 2.582 144 I HA 0.448 4.625 4.170 0.011 0.000 0.292 144 I C -1.016 175.365 176.117 0.440 0.000 1.066 144 I CA -0.783 60.641 61.300 0.206 0.000 1.053 144 I CB 2.672 40.621 38.000 -0.084 0.000 1.241 144 I HN 0.175 nan 8.210 nan 0.000 0.421 145 V N 5.906 126.066 119.914 0.409 0.000 2.555 145 V HA 0.745 4.871 4.120 0.011 0.000 0.302 145 V C -0.324 175.929 176.094 0.265 0.000 1.038 145 V CA -0.007 62.465 62.300 0.286 0.000 0.887 145 V CB 2.024 33.828 31.823 -0.032 0.000 0.991 145 V HN 0.866 nan 8.190 nan 0.000 0.434 146 S N 4.308 120.211 115.700 0.338 0.000 2.599 146 S HA 0.942 5.418 4.470 0.011 0.000 0.287 146 S C -0.335 174.427 174.600 0.269 0.000 1.105 146 S CA -0.266 58.141 58.200 0.345 0.000 0.899 146 S CB 1.922 65.464 63.200 0.570 0.000 1.100 146 S HN 1.414 nan 8.310 nan 0.000 0.482 147 G N -0.093 108.811 108.800 0.173 0.000 2.617 147 G HA2 0.646 4.612 3.960 0.011 0.000 0.306 147 G HA3 0.646 4.612 3.960 0.011 0.000 0.306 147 G C -0.999 173.917 174.900 0.027 0.000 1.360 147 G CA -0.600 44.570 45.100 0.116 0.000 0.983 147 G HN 0.989 nan 8.290 nan 0.000 0.496 148 S N 0.699 116.369 115.700 -0.049 0.000 2.661 148 S HA 0.573 5.049 4.470 0.011 0.000 0.285 148 S C 0.155 174.815 174.600 0.099 0.000 1.138 148 S CA -0.586 57.582 58.200 -0.054 0.000 0.855 148 S CB 1.088 63.989 63.200 -0.498 0.000 1.136 148 S HN 0.316 nan 8.310 nan 0.000 0.484 149 F N 1.927 121.821 119.950 -0.093 0.000 2.451 149 F HA 0.032 4.799 4.527 0.400 0.000 0.299 149 F C 1.832 177.564 175.800 -0.114 0.000 1.101 149 F CA 1.337 59.256 58.000 -0.135 0.000 1.436 149 F CB -0.301 38.615 39.000 -0.140 0.000 1.074 149 F HN 0.757 nan 8.300 nan 0.000 0.553 150 D N -0.572 119.881 120.400 0.088 0.000 2.378 150 D HA -0.148 4.498 4.640 0.011 0.000 0.227 150 D C 0.564 176.885 176.300 0.035 0.000 1.012 150 D CA 0.676 54.710 54.000 0.056 0.000 0.905 150 D CB -0.723 40.140 40.800 0.105 0.000 0.895 150 D HN 0.482 nan 8.370 nan 0.000 0.532 151 E N -1.677 118.530 120.200 0.013 0.000 3.927 151 E HA -0.206 4.150 4.350 0.011 0.000 0.330 151 E C -0.318 176.316 176.600 0.056 0.000 0.751 151 E CA 0.904 57.316 56.400 0.020 0.000 1.254 151 E CB -2.019 27.685 29.700 0.006 0.000 1.643 151 E HN 0.547 nan 8.360 nan 0.000 0.430 152 S N -0.467 115.277 115.700 0.073 0.000 2.681 152 S HA 0.727 5.204 4.470 0.011 0.000 0.299 152 S C -0.105 174.547 174.600 0.087 0.000 1.113 152 S CA -0.733 57.494 58.200 0.045 0.000 1.013 152 S CB 2.747 65.973 63.200 0.043 0.000 1.076 152 S HN 0.063 nan 8.310 nan 0.000 0.534 153 V N 1.750 121.635 119.914 -0.048 0.000 2.487 153 V HA 0.560 4.686 4.120 0.011 0.000 0.298 153 V C -0.266 175.756 176.094 -0.120 0.000 1.028 153 V CA -0.645 61.620 62.300 -0.058 0.000 0.860 153 V CB 1.536 33.191 31.823 -0.279 0.000 0.991 153 V HN 0.906 nan 8.190 nan 0.000 0.427 154 R N 4.337 124.831 120.500 -0.010 0.000 2.637 154 R HA 0.717 5.063 4.340 0.011 0.000 0.291 154 R C -1.189 174.974 176.300 -0.229 0.000 0.963 154 R CA -0.699 55.233 56.100 -0.280 0.000 0.901 154 R CB 2.483 32.422 30.300 -0.602 0.000 1.160 154 R HN 0.583 nan 8.270 nan 0.000 0.457 155 I N 2.355 122.713 120.570 -0.353 0.000 2.362 155 I HA 0.349 4.525 4.170 0.011 0.000 0.289 155 I C -0.952 175.040 176.117 -0.207 0.000 0.994 155 I CA -0.544 60.696 61.300 -0.099 0.000 1.158 155 I CB 0.975 38.964 38.000 -0.018 0.000 1.315 155 I HN 0.368 nan 8.210 nan 0.000 0.451 156 W N 3.956 125.282 121.300 0.044 0.000 2.639 156 W HA 0.404 5.067 4.660 0.005 0.000 0.347 156 W C -0.276 176.266 176.519 0.038 0.000 1.067 156 W CA -0.777 56.580 57.345 0.019 0.000 1.218 156 W CB 0.585 30.044 29.460 -0.003 0.000 1.393 156 W HN 0.338 nan 8.180 nan 0.000 0.557 157 D N 0.632 121.191 120.400 0.264 0.000 2.295 157 D HA 0.215 4.861 4.640 0.011 0.000 0.248 157 D C 0.749 177.151 176.300 0.170 0.000 1.154 157 D CA -0.112 53.991 54.000 0.172 0.000 0.857 157 D CB 1.584 42.453 40.800 0.114 0.000 1.117 157 D HN 0.170 nan 8.370 nan 0.000 0.468 158 V N 4.179 124.190 119.914 0.162 0.000 2.295 158 V HA -0.204 3.923 4.120 0.011 0.000 0.246 158 V C 2.278 178.436 176.094 0.108 0.000 1.049 158 V CA 1.497 63.892 62.300 0.157 0.000 1.024 158 V CB -0.521 31.447 31.823 0.243 0.000 0.648 158 V HN 0.573 nan 8.190 nan 0.000 0.447 159 K N 0.912 121.367 120.400 0.092 0.000 2.009 159 K HA -0.177 4.149 4.320 0.011 0.000 0.210 159 K C 2.188 178.817 176.600 0.048 0.000 1.049 159 K CA 2.362 58.687 56.287 0.062 0.000 0.929 159 K CB -0.667 31.865 32.500 0.053 0.000 0.714 159 K HN 0.675 nan 8.250 nan 0.000 0.440 160 T N -4.468 110.120 114.554 0.056 0.000 3.051 160 T HA 0.211 4.567 4.350 0.011 0.000 0.255 160 T C 1.380 176.112 174.700 0.053 0.000 1.085 160 T CA 0.534 62.663 62.100 0.047 0.000 1.109 160 T CB 0.140 69.037 68.868 0.048 0.000 0.921 160 T HN 0.343 nan 8.240 nan 0.000 0.488 161 G N 1.626 110.473 108.800 0.078 0.000 2.148 161 G HA2 -0.207 3.759 3.960 0.011 0.000 0.254 161 G HA3 -0.207 3.759 3.960 0.011 0.000 0.254 161 G C 0.050 175.068 174.900 0.196 0.000 0.981 161 G CA 0.281 45.431 45.100 0.083 0.000 0.670 161 G HN 0.465 nan 8.290 nan 0.000 0.528 162 M N -0.054 119.660 119.600 0.190 0.000 2.288 162 M HA 0.438 4.924 4.480 0.011 0.000 0.334 162 M C 0.947 177.373 176.300 0.211 0.000 1.150 162 M CA -1.086 54.324 55.300 0.184 0.000 1.118 162 M CB 1.037 33.684 32.600 0.078 0.000 1.501 162 M HN 0.334 nan 8.290 nan 0.000 0.462 163 C N 4.406 123.711 119.300 0.009 0.000 2.394 163 C HA 0.382 4.849 4.460 0.011 0.000 0.362 163 C C 1.558 176.379 174.990 -0.281 0.000 1.268 163 C CA -0.481 58.270 59.018 -0.446 0.000 1.828 163 C CB -1.205 25.994 27.740 -0.902 0.000 2.442 163 C HN 0.890 nan 8.230 nan 0.000 0.549 164 L N 3.803 124.881 121.223 -0.242 0.000 2.298 164 L HA 0.258 4.605 4.340 0.011 0.000 0.209 164 L C 0.968 177.732 176.870 -0.178 0.000 1.084 164 L CA 0.878 55.632 54.840 -0.143 0.000 0.816 164 L CB -0.391 41.631 42.059 -0.061 0.000 0.967 164 L HN 0.633 nan 8.230 nan 0.000 0.460 165 K N -0.573 119.669 120.400 -0.263 0.000 2.542 165 K HA 0.422 4.749 4.320 0.011 0.000 0.259 165 K C -1.212 175.187 176.600 -0.335 0.000 0.932 165 K CA -0.404 55.737 56.287 -0.243 0.000 0.820 165 K CB 2.575 34.972 32.500 -0.171 0.000 1.345 165 K HN -0.320 nan 8.250 nan 0.000 0.432 166 T N 2.847 117.231 114.554 -0.283 0.000 2.833 166 T HA 0.384 4.740 4.350 0.011 0.000 0.297 166 T C -0.514 174.037 174.700 -0.247 0.000 1.015 166 T CA -0.659 61.269 62.100 -0.287 0.000 0.963 166 T CB 0.240 68.956 68.868 -0.254 0.000 0.955 166 T HN 0.253 nan 8.240 nan 0.000 0.449 167 L N 5.560 126.598 121.223 -0.308 0.000 2.275 167 L HA 0.415 4.762 4.340 0.011 0.000 0.288 167 L C -1.740 174.938 176.870 -0.320 0.000 1.046 167 L CA -2.297 52.308 54.840 -0.392 0.000 0.805 167 L CB 1.056 42.664 42.059 -0.751 0.000 1.193 167 L HN 0.327 nan 8.230 nan 0.000 0.426 168 P HA 0.082 nan 4.420 nan 0.000 0.226 168 P C 0.612 177.848 177.300 -0.105 0.000 1.783 168 P CA -0.088 62.945 63.100 -0.113 0.000 0.980 168 P CB 0.776 32.442 31.700 -0.057 0.000 1.967 169 A N 1.496 124.182 122.820 -0.224 0.000 1.865 169 A HA -0.125 4.202 4.320 0.011 0.000 0.217 169 A C 1.101 178.489 177.584 -0.327 0.000 1.191 169 A CA 1.306 53.204 52.037 -0.232 0.000 0.623 169 A CB -0.651 18.171 19.000 -0.298 0.000 0.826 169 A HN 0.439 nan 8.150 nan 0.000 0.444 170 H N -2.917 116.202 119.070 0.081 0.000 2.960 170 H HA 0.407 4.971 4.556 0.013 0.000 0.303 170 H C 0.008 175.341 175.328 0.009 0.000 1.412 170 H CA 0.120 56.201 56.048 0.055 0.000 1.227 170 H CB 1.118 30.899 29.762 0.032 0.000 1.912 170 H HN 0.302 nan 8.280 nan 0.000 0.583 171 S N -0.065 115.722 115.700 0.144 0.000 2.601 171 S HA 0.271 4.748 4.470 0.011 0.000 0.244 171 S C -0.214 174.389 174.600 0.006 0.000 1.001 171 S CA -0.327 57.902 58.200 0.049 0.000 0.984 171 S CB 0.215 63.434 63.200 0.032 0.000 0.842 171 S HN 0.457 nan 8.310 nan 0.000 0.474 172 D N 0.590 120.986 120.400 -0.007 0.000 2.692 172 D HA 0.394 5.041 4.640 0.011 0.000 0.290 172 D C -3.247 172.930 176.300 -0.204 0.000 1.281 172 D CA -1.434 52.496 54.000 -0.117 0.000 0.804 172 D CB 1.445 42.189 40.800 -0.092 0.000 1.331 172 D HN -0.117 nan 8.370 nan 0.000 0.432 173 P HA 0.007 nan 4.420 nan 0.000 0.266 173 P C -0.432 176.645 177.300 -0.371 0.000 1.186 173 P CA -0.040 62.665 63.100 -0.658 0.000 0.767 173 P CB 0.509 31.228 31.700 -1.635 0.000 0.820 174 V N 2.859 122.633 119.914 -0.234 0.000 2.364 174 V HA 0.067 4.194 4.120 0.011 0.000 0.272 174 V C 1.423 177.486 176.094 -0.051 0.000 1.036 174 V CA 0.388 62.621 62.300 -0.111 0.000 0.880 174 V CB 0.664 32.505 31.823 0.029 0.000 0.991 174 V HN 0.672 nan 8.190 nan 0.000 0.460 175 S N 3.386 119.066 115.700 -0.033 0.000 2.446 175 S HA 0.408 4.884 4.470 0.011 0.000 0.225 175 S C 0.699 175.460 174.600 0.269 0.000 1.016 175 S CA 0.436 58.718 58.200 0.138 0.000 0.943 175 S CB 0.294 63.543 63.200 0.081 0.000 0.786 175 S HN 1.173 nan 8.310 nan 0.000 0.508 176 A N 0.639 123.515 122.820 0.094 0.000 2.604 176 A HA 0.692 5.019 4.320 0.011 0.000 0.295 176 A C -1.041 176.558 177.584 0.025 0.000 1.067 176 A CA -0.477 51.588 52.037 0.046 0.000 0.683 176 A CB 1.497 20.386 19.000 -0.184 0.000 1.281 176 A HN 1.076 nan 8.150 nan 0.000 0.407 177 V N -0.674 119.282 119.914 0.069 0.000 2.808 177 V HA 0.878 5.005 4.120 0.011 0.000 0.308 177 V C -0.788 175.408 176.094 0.168 0.000 1.099 177 V CA -0.381 61.966 62.300 0.079 0.000 0.920 177 V CB 1.558 33.428 31.823 0.079 0.000 1.014 177 V HN 1.266 nan 8.190 nan 0.000 0.425 178 H N 3.042 122.109 119.070 -0.004 0.000 3.086 178 H HA 0.564 5.126 4.556 0.011 0.000 0.353 178 H C -2.039 173.418 175.328 0.215 0.000 1.134 178 H CA -0.569 55.559 56.048 0.133 0.000 1.248 178 H CB 2.088 31.929 29.762 0.131 0.000 1.878 178 H HN 0.674 nan 8.280 nan 0.000 0.527 179 F N 3.228 123.182 119.950 0.007 0.000 2.377 179 F HA 0.115 4.649 4.527 0.012 0.000 0.328 179 F C 1.139 176.774 175.800 -0.276 0.000 1.094 179 F CA -0.275 57.716 58.000 -0.014 0.000 1.093 179 F CB 0.894 39.910 39.000 0.026 0.000 1.214 179 F HN 0.600 nan 8.300 nan 0.000 0.518 180 N N 2.279 120.873 118.700 -0.177 0.000 2.418 180 N HA 0.119 4.866 4.740 0.011 0.000 0.283 180 N C 0.837 176.198 175.510 -0.248 0.000 1.267 180 N CA -0.566 52.068 53.050 -0.693 0.000 0.975 180 N CB 0.212 37.919 38.487 -1.299 0.000 1.167 180 N HN 0.715 nan 8.380 nan 0.000 0.581 181 R N -1.468 118.904 120.500 -0.213 0.000 2.237 181 R HA -0.095 4.252 4.340 0.011 0.000 0.219 181 R C -0.135 176.126 176.300 -0.065 0.000 1.080 181 R CA 1.678 57.728 56.100 -0.083 0.000 0.995 181 R CB -0.492 29.775 30.300 -0.055 0.000 0.875 181 R HN 0.678 nan 8.270 nan 0.000 0.462 182 D N -1.159 119.191 120.400 -0.083 0.000 2.398 182 D HA 0.129 4.775 4.640 0.011 0.000 0.210 182 D C 1.158 177.434 176.300 -0.040 0.000 1.094 182 D CA 0.374 54.343 54.000 -0.052 0.000 0.839 182 D CB 0.509 41.283 40.800 -0.045 0.000 0.963 182 D HN 0.316 nan 8.370 nan 0.000 0.506 183 G N 0.722 109.505 108.800 -0.028 0.000 2.245 183 G HA2 -0.403 3.564 3.960 0.011 0.000 0.264 183 G HA3 -0.403 3.564 3.960 0.011 0.000 0.264 183 G C 1.325 176.309 174.900 0.141 0.000 0.985 183 G CA 1.032 46.135 45.100 0.005 0.000 0.625 183 G HN 0.710 nan 8.290 nan 0.000 0.536 184 S N -0.560 115.186 115.700 0.076 0.000 2.447 184 S HA 0.401 4.877 4.470 0.011 0.000 0.233 184 S C 1.043 175.725 174.600 0.136 0.000 1.006 184 S CA 1.043 59.299 58.200 0.094 0.000 0.957 184 S CB 0.091 63.317 63.200 0.043 0.000 0.773 184 S HN 0.666 nan 8.310 nan 0.000 0.507 185 L N 0.617 121.911 121.223 0.117 0.000 2.323 185 L HA 0.681 5.027 4.340 0.011 0.000 0.265 185 L C -0.714 176.283 176.870 0.211 0.000 1.012 185 L CA -1.004 53.916 54.840 0.133 0.000 0.820 185 L CB 1.914 43.985 42.059 0.021 0.000 1.334 185 L HN 0.129 nan 8.230 nan 0.000 0.427 186 I N 1.544 122.253 120.570 0.232 0.000 2.582 186 I HA 0.454 4.630 4.170 0.011 0.000 0.292 186 I C -1.005 175.268 176.117 0.260 0.000 1.066 186 I CA -0.784 60.591 61.300 0.126 0.000 1.053 186 I CB 2.691 40.630 38.000 -0.102 0.000 1.241 186 I HN 0.196 nan 8.210 nan 0.000 0.421 187 V N 5.599 125.577 119.914 0.107 0.000 2.555 187 V HA 0.765 4.891 4.120 0.011 0.000 0.302 187 V C -0.412 175.689 176.094 0.012 0.000 1.038 187 V CA -0.042 62.189 62.300 -0.115 0.000 0.887 187 V CB 2.090 33.480 31.823 -0.722 0.000 0.991 187 V HN 0.858 nan 8.190 nan 0.000 0.434 188 S N 4.285 120.065 115.700 0.134 0.000 2.548 188 S HA 0.862 5.338 4.470 0.011 0.000 0.286 188 S C -0.591 174.062 174.600 0.088 0.000 1.098 188 S CA -0.250 58.063 58.200 0.189 0.000 0.930 188 S CB 1.906 65.386 63.200 0.467 0.000 1.070 188 S HN 1.399 nan 8.310 nan 0.000 0.480 189 S N 0.965 116.615 115.700 -0.084 0.000 2.566 189 S HA 0.888 5.365 4.470 0.011 0.000 0.298 189 S C -0.498 173.863 174.600 -0.398 0.000 1.083 189 S CA -0.705 57.359 58.200 -0.227 0.000 0.978 189 S CB 1.575 64.654 63.200 -0.201 0.000 1.073 189 S HN 1.241 nan 8.310 nan 0.000 0.491 190 S N -0.112 115.299 115.700 -0.482 0.000 2.579 190 S HA 0.503 4.979 4.470 0.011 0.000 0.272 190 S C -0.648 173.816 174.600 -0.226 0.000 1.141 190 S CA -0.605 57.331 58.200 -0.440 0.000 0.843 190 S CB 0.604 63.285 63.200 -0.866 0.000 1.122 190 S HN 0.647 nan 8.310 nan 0.000 0.468 191 Y N 1.639 121.755 120.300 -0.306 0.000 2.651 191 Y HA -0.043 4.541 4.550 0.057 0.000 0.296 191 Y C 1.918 177.714 175.900 -0.173 0.000 1.150 191 Y CA 1.527 59.487 58.100 -0.234 0.000 1.348 191 Y CB -0.221 38.073 38.460 -0.276 0.000 0.983 191 Y HN 0.764 nan 8.280 nan 0.000 0.555 192 D N -1.820 118.561 120.400 -0.032 0.000 2.363 192 D HA 0.046 4.692 4.640 0.011 0.000 0.226 192 D C 1.916 178.195 176.300 -0.035 0.000 1.020 192 D CA 0.910 54.902 54.000 -0.013 0.000 0.892 192 D CB -0.407 40.415 40.800 0.038 0.000 0.900 192 D HN 0.273 nan 8.370 nan 0.000 0.531 193 G N -0.383 108.366 108.800 -0.085 0.000 2.176 193 G HA2 -0.234 3.733 3.960 0.011 0.000 0.253 193 G HA3 -0.234 3.733 3.960 0.011 0.000 0.253 193 G C 0.004 174.845 174.900 -0.097 0.000 0.979 193 G CA 0.328 45.371 45.100 -0.094 0.000 0.641 193 G HN 0.414 nan 8.290 nan 0.000 0.530 194 L N -0.379 120.799 121.223 -0.074 0.000 2.334 194 L HA 0.751 5.097 4.340 0.011 0.000 0.270 194 L C 0.191 177.026 176.870 -0.059 0.000 1.018 194 L CA -1.183 53.630 54.840 -0.045 0.000 0.811 194 L CB 2.070 44.176 42.059 0.078 0.000 1.271 194 L HN 0.142 nan 8.230 nan 0.000 0.443 195 C N 1.353 120.595 119.300 -0.096 0.000 2.396 195 C HA 0.608 5.075 4.460 0.011 0.000 0.321 195 C C 0.057 174.978 174.990 -0.116 0.000 1.233 195 C CA -0.628 58.321 59.018 -0.115 0.000 1.440 195 C CB 1.559 29.154 27.740 -0.241 0.000 2.110 195 C HN 0.768 nan 8.230 nan 0.000 0.473 196 R N 2.659 123.116 120.500 -0.072 0.000 2.750 196 R HA 0.711 5.058 4.340 0.011 0.000 0.281 196 R C -1.106 174.909 176.300 -0.475 0.000 0.972 196 R CA -0.650 55.236 56.100 -0.357 0.000 0.912 196 R CB 1.438 31.393 30.300 -0.576 0.000 1.187 196 R HN 0.514 nan 8.270 nan 0.000 0.464 197 I N 2.290 122.501 120.570 -0.597 0.000 2.354 197 I HA 0.324 4.501 4.170 0.011 0.000 0.292 197 I C -0.758 175.038 176.117 -0.535 0.000 0.989 197 I CA -0.823 60.239 61.300 -0.398 0.000 1.188 197 I CB 1.021 38.874 38.000 -0.244 0.000 1.342 197 I HN 0.520 nan 8.210 nan 0.000 0.457 198 W N 3.546 124.832 121.300 -0.023 0.000 2.761 198 W HA 0.368 5.034 4.660 0.010 0.000 0.340 198 W C -0.080 176.447 176.519 0.012 0.000 1.072 198 W CA -0.722 56.611 57.345 -0.019 0.000 1.215 198 W CB 0.833 30.266 29.460 -0.045 0.000 1.420 198 W HN 0.423 nan 8.180 nan 0.000 0.519 199 D N 0.756 121.306 120.400 0.249 0.000 2.325 199 D HA 0.162 4.808 4.640 0.011 0.000 0.251 199 D C 1.064 177.472 176.300 0.179 0.000 1.196 199 D CA 0.330 54.431 54.000 0.169 0.000 0.866 199 D CB 1.307 42.180 40.800 0.120 0.000 1.101 199 D HN 0.323 nan 8.370 nan 0.000 0.476 200 T N 2.931 117.593 114.554 0.181 0.000 2.665 200 T HA -0.212 4.144 4.350 0.011 0.000 0.268 200 T C 1.867 176.651 174.700 0.140 0.000 1.035 200 T CA 1.607 63.826 62.100 0.197 0.000 1.151 200 T CB -0.281 68.772 68.868 0.308 0.000 0.862 200 T HN 0.597 nan 8.240 nan 0.000 0.438 201 A N 1.441 124.328 122.820 0.112 0.000 1.933 201 A HA -0.087 4.240 4.320 0.011 0.000 0.218 201 A C 2.536 180.155 177.584 0.059 0.000 1.175 201 A CA 2.196 54.279 52.037 0.077 0.000 0.628 201 A CB -0.584 18.453 19.000 0.062 0.000 0.814 201 A HN 0.618 nan 8.150 nan 0.000 0.444 202 S N -3.147 112.592 115.700 0.066 0.000 2.497 202 S HA 0.406 4.883 4.470 0.011 0.000 0.221 202 S C 1.512 176.145 174.600 0.054 0.000 1.037 202 S CA 1.178 59.410 58.200 0.053 0.000 0.920 202 S CB 0.042 63.275 63.200 0.055 0.000 0.800 202 S HN 1.926 nan 8.310 nan 0.000 0.505 203 G N 1.027 109.878 108.800 0.085 0.000 2.157 203 G HA2 -0.195 3.772 3.960 0.011 0.000 0.248 203 G HA3 -0.195 3.772 3.960 0.011 0.000 0.248 203 G C -0.165 174.853 174.900 0.197 0.000 0.979 203 G CA 0.075 45.223 45.100 0.080 0.000 0.650 203 G HN 0.527 nan 8.290 nan 0.000 0.529 204 Q N -0.229 119.689 119.800 0.196 0.000 2.293 204 Q HA 0.441 4.788 4.340 0.011 0.000 0.251 204 Q C 0.718 176.865 176.000 0.244 0.000 0.930 204 Q CA -0.506 55.420 55.803 0.205 0.000 0.893 204 Q CB 1.468 30.266 28.738 0.100 0.000 1.215 204 Q HN 0.456 nan 8.270 nan 0.000 0.425 205 C N 3.709 123.090 119.300 0.134 0.000 2.629 205 C HA 0.218 4.684 4.460 0.011 0.000 0.410 205 C C 1.620 176.489 174.990 -0.201 0.000 1.339 205 C CA -0.214 58.630 59.018 -0.289 0.000 1.810 205 C CB -1.085 26.321 27.740 -0.556 0.000 2.549 205 C HN 0.865 nan 8.230 nan 0.000 0.589 206 L N 3.374 124.460 121.223 -0.229 0.000 2.515 206 L HA 0.319 4.665 4.340 0.011 0.000 0.223 206 L C 0.687 177.481 176.870 -0.126 0.000 1.079 206 L CA 0.482 55.256 54.840 -0.111 0.000 0.857 206 L CB -0.243 41.797 42.059 -0.031 0.000 1.050 206 L HN 0.685 nan 8.230 nan 0.000 0.476 207 K N -0.798 119.463 120.400 -0.232 0.000 2.589 207 K HA 0.326 4.652 4.320 0.011 0.000 0.265 207 K C -1.401 175.033 176.600 -0.277 0.000 0.935 207 K CA -0.316 55.862 56.287 -0.181 0.000 0.850 207 K CB 1.967 34.437 32.500 -0.050 0.000 1.372 207 K HN -0.318 nan 8.250 nan 0.000 0.420 208 T N 3.559 117.984 114.554 -0.216 0.000 2.812 208 T HA 0.538 4.894 4.350 0.011 0.000 0.282 208 T C -1.208 173.383 174.700 -0.182 0.000 0.990 208 T CA -0.561 61.407 62.100 -0.220 0.000 0.960 208 T CB 0.735 69.489 68.868 -0.189 0.000 0.948 208 T HN 0.307 nan 8.240 nan 0.000 0.438 209 L N 4.155 125.244 121.223 -0.222 0.000 2.329 209 L HA 0.687 5.034 4.340 0.011 0.000 0.279 209 L C -0.261 176.428 176.870 -0.300 0.000 1.014 209 L CA -0.705 53.956 54.840 -0.299 0.000 0.814 209 L CB 1.434 43.210 42.059 -0.472 0.000 1.257 209 L HN 0.640 nan 8.230 nan 0.000 0.424 210 I N -1.472 118.934 120.570 -0.274 0.000 2.493 210 I HA 0.610 4.786 4.170 0.011 0.000 0.298 210 I C -0.867 175.127 176.117 -0.204 0.000 0.998 210 I CA -0.531 60.654 61.300 -0.191 0.000 1.137 210 I CB 1.917 39.859 38.000 -0.098 0.000 1.310 210 I HN 0.424 nan 8.210 nan 0.000 0.445 211 D N 4.009 124.340 120.400 -0.116 0.000 2.458 211 D HA 0.239 4.886 4.640 0.011 0.000 0.258 211 D C 0.500 176.828 176.300 0.046 0.000 1.134 211 D CA -0.112 53.908 54.000 0.033 0.000 0.915 211 D CB 0.783 41.620 40.800 0.062 0.000 1.028 211 D HN 0.806 nan 8.370 nan 0.000 0.508 212 D N 1.680 122.117 120.400 0.062 0.000 4.408 212 D HA -0.344 4.303 4.640 0.011 0.000 0.497 212 D C 0.845 177.154 176.300 0.015 0.000 1.446 212 D CA 2.340 56.363 54.000 0.038 0.000 1.381 212 D CB -0.083 40.747 40.800 0.051 0.000 0.329 212 D HN 0.493 nan 8.370 nan 0.000 0.833 213 D N -0.739 119.669 120.400 0.015 0.000 2.363 213 D HA -0.035 4.612 4.640 0.011 0.000 0.220 213 D C -0.209 176.084 176.300 -0.012 0.000 0.994 213 D CA 0.356 54.356 54.000 -0.000 0.000 0.890 213 D CB -0.058 40.742 40.800 -0.001 0.000 0.906 213 D HN 0.234 nan 8.370 nan 0.000 0.530 214 N N 0.791 119.481 118.700 -0.017 0.000 2.725 214 N HA -0.134 4.613 4.740 0.011 0.000 0.251 214 N C -2.381 173.100 175.510 -0.047 0.000 1.031 214 N CA 0.765 53.794 53.050 -0.037 0.000 0.720 214 N CB -1.151 37.315 38.487 -0.036 0.000 0.930 214 N HN 0.386 nan 8.380 nan 0.000 0.543 215 P HA 0.224 nan 4.420 nan 0.000 0.274 215 P C -2.517 174.714 177.300 -0.114 0.000 1.237 215 P CA -1.011 62.048 63.100 -0.069 0.000 0.793 215 P CB 0.164 31.830 31.700 -0.056 0.000 0.977 216 P HA -0.043 nan 4.420 nan 0.000 0.260 216 P C -0.431 176.671 177.300 -0.331 0.000 1.172 216 P CA 0.535 63.453 63.100 -0.303 0.000 0.760 216 P CB 0.059 31.486 31.700 -0.455 0.000 0.773 217 V N 3.630 123.356 119.914 -0.313 0.000 2.385 217 V HA 0.075 4.202 4.120 0.011 0.000 0.269 217 V C 1.358 177.280 176.094 -0.286 0.000 1.043 217 V CA 0.358 62.517 62.300 -0.235 0.000 0.906 217 V CB 0.740 32.451 31.823 -0.188 0.000 0.995 217 V HN 0.634 nan 8.190 nan 0.000 0.467 218 S N 3.700 119.279 115.700 -0.201 0.000 2.548 218 S HA 0.300 4.776 4.470 0.011 0.000 0.215 218 S C -0.124 174.538 174.600 0.103 0.000 0.976 218 S CA -0.062 58.066 58.200 -0.120 0.000 0.908 218 S CB -0.001 63.143 63.200 -0.094 0.000 0.781 218 S HN 0.673 nan 8.310 nan 0.000 0.519 219 F N -0.450 119.441 119.950 -0.099 0.000 2.725 219 F HA 0.581 5.110 4.527 0.005 0.000 0.311 219 F C -1.834 173.939 175.800 -0.044 0.000 1.121 219 F CA -0.869 57.086 58.000 -0.076 0.000 0.978 219 F CB 1.222 40.166 39.000 -0.095 0.000 1.274 219 F HN -0.066 nan 8.300 nan 0.000 0.440 220 V N 5.145 124.437 119.914 -1.038 0.000 3.178 220 V HA 0.820 4.947 4.120 0.011 0.000 0.302 220 V C -1.843 173.732 176.094 -0.865 0.000 1.262 220 V CA -0.434 61.467 62.300 -0.665 0.000 1.030 220 V CB 2.323 33.931 31.823 -0.358 0.000 1.074 220 V HN 1.048 nan 8.190 nan 0.000 0.438 221 K N 3.619 123.800 120.400 -0.365 0.000 2.622 221 K HA 0.413 4.740 4.320 0.011 0.000 0.273 221 K C -2.004 174.722 176.600 0.209 0.000 0.957 221 K CA -0.622 55.593 56.287 -0.120 0.000 0.861 221 K CB 1.409 33.863 32.500 -0.077 0.000 1.405 221 K HN 0.460 nan 8.250 nan 0.000 0.406 222 F N 1.793 122.070 119.950 0.544 0.000 2.410 222 F HA 0.184 4.719 4.527 0.013 0.000 0.334 222 F C 1.156 177.125 175.800 0.282 0.000 1.134 222 F CA 0.315 58.536 58.000 0.367 0.000 1.227 222 F CB 1.184 40.324 39.000 0.233 0.000 1.194 222 F HN 0.522 nan 8.300 nan 0.000 0.571 223 S N 1.900 117.777 115.700 0.295 0.000 2.614 223 S HA 0.243 4.720 4.470 0.011 0.000 0.265 223 S C -1.985 172.513 174.600 -0.170 0.000 1.303 223 S CA -1.085 56.871 58.200 -0.407 0.000 1.000 223 S CB 1.018 64.080 63.200 -0.231 0.000 0.935 223 S HN 0.369 nan 8.310 nan 0.000 0.551 224 P HA -0.180 nan 4.420 nan 0.000 0.216 224 P C 0.874 178.152 177.300 -0.037 0.000 1.154 224 P CA 1.682 64.743 63.100 -0.064 0.000 0.865 224 P CB -0.273 31.392 31.700 -0.058 0.000 0.789 225 N N -1.871 116.786 118.700 -0.071 0.000 2.515 225 N HA 0.054 4.801 4.740 0.011 0.000 0.185 225 N C 1.299 176.761 175.510 -0.079 0.000 1.109 225 N CA 1.088 54.096 53.050 -0.071 0.000 0.903 225 N CB -1.131 37.301 38.487 -0.093 0.000 0.969 225 N HN 0.194 nan 8.380 nan 0.000 0.450 226 G N 0.677 109.454 108.800 -0.038 0.000 2.179 226 G HA2 -0.413 3.554 3.960 0.011 0.000 0.260 226 G HA3 -0.413 3.554 3.960 0.011 0.000 0.260 226 G C 0.857 175.829 174.900 0.120 0.000 0.977 226 G CA 0.743 45.832 45.100 -0.019 0.000 0.641 226 G HN 0.672 nan 8.290 nan 0.000 0.533 227 K N -1.076 119.279 120.400 -0.075 0.000 2.361 227 K HA 0.326 4.653 4.320 0.011 0.000 0.196 227 K C 0.512 177.034 176.600 -0.129 0.000 1.039 227 K CA 0.394 56.541 56.287 -0.235 0.000 1.001 227 K CB 0.297 32.449 32.500 -0.581 0.000 0.795 227 K HN 0.377 nan 8.250 nan 0.000 0.495 228 Y N 0.378 120.908 120.300 0.383 0.000 2.621 228 Y HA 0.555 5.111 4.550 0.010 0.000 0.334 228 Y C -0.534 175.686 175.900 0.535 0.000 1.074 228 Y CA -2.000 56.361 58.100 0.435 0.000 1.149 228 Y CB 1.241 39.894 38.460 0.321 0.000 1.302 228 Y HN -0.189 nan 8.280 nan 0.000 0.501 229 I N 1.621 122.593 120.570 0.670 0.000 2.499 229 I HA 0.325 4.501 4.170 0.011 0.000 0.288 229 I C -1.620 174.766 176.117 0.449 0.000 1.048 229 I CA -0.554 60.989 61.300 0.405 0.000 1.062 229 I CB 1.749 39.850 38.000 0.168 0.000 1.238 229 I HN 0.432 nan 8.210 nan 0.000 0.426 230 L N 7.859 129.329 121.223 0.410 0.000 2.265 230 L HA 0.861 5.207 4.340 0.011 0.000 0.289 230 L C -0.397 176.605 176.870 0.221 0.000 1.033 230 L CA 0.096 55.133 54.840 0.328 0.000 0.814 230 L CB 0.849 43.048 42.059 0.233 0.000 1.203 230 L HN 0.645 nan 8.230 nan 0.000 0.423 231 A N 4.501 127.466 122.820 0.243 0.000 2.350 231 A HA 0.930 5.257 4.320 0.011 0.000 0.324 231 A C -0.742 176.947 177.584 0.174 0.000 1.118 231 A CA -0.211 51.922 52.037 0.160 0.000 0.783 231 A CB 1.365 20.430 19.000 0.109 0.000 1.236 231 A HN 0.967 nan 8.150 nan 0.000 0.457 232 A N 1.589 124.504 122.820 0.159 0.000 2.318 232 A HA 0.802 5.128 4.320 0.011 0.000 0.324 232 A C 0.186 177.800 177.584 0.050 0.000 1.170 232 A CA -0.028 52.088 52.037 0.131 0.000 0.810 232 A CB 0.544 19.649 19.000 0.175 0.000 1.198 232 A HN 1.485 nan 8.150 nan 0.000 0.484 233 T N 0.105 114.675 114.554 0.026 0.000 2.887 233 T HA 0.521 4.878 4.350 0.011 0.000 0.288 233 T C 0.352 175.013 174.700 -0.065 0.000 1.021 233 T CA -0.680 61.396 62.100 -0.040 0.000 1.000 233 T CB 0.975 69.832 68.868 -0.017 0.000 1.034 233 T HN 0.390 nan 8.240 nan 0.000 0.467 234 L N 1.877 123.027 121.223 -0.122 0.000 2.869 234 L HA 0.107 4.453 4.340 0.011 0.000 0.259 234 L C 0.662 177.475 176.870 -0.094 0.000 1.162 234 L CA 0.268 55.035 54.840 -0.121 0.000 0.975 234 L CB -0.764 41.194 42.059 -0.169 0.000 1.217 234 L HN 0.763 nan 8.230 nan 0.000 0.418 235 D N -1.797 118.558 120.400 -0.075 0.000 2.755 235 D HA 0.027 4.673 4.640 0.011 0.000 0.257 235 D C 0.085 176.339 176.300 -0.076 0.000 1.291 235 D CA -0.718 53.244 54.000 -0.063 0.000 0.836 235 D CB -0.450 40.326 40.800 -0.040 0.000 1.059 235 D HN 0.169 nan 8.370 nan 0.000 0.486 236 N N 0.095 118.717 118.700 -0.130 0.000 2.735 236 N HA -0.231 4.516 4.740 0.011 0.000 0.248 236 N C -1.249 174.176 175.510 -0.142 0.000 1.083 236 N CA 1.201 54.102 53.050 -0.248 0.000 0.703 236 N CB -0.886 37.478 38.487 -0.206 0.000 1.005 236 N HN 0.569 nan 8.380 nan 0.000 0.550 237 D N -0.375 120.018 120.400 -0.012 0.000 2.857 237 D HA 0.628 5.275 4.640 0.011 0.000 0.227 237 D C -1.247 175.121 176.300 0.114 0.000 1.192 237 D CA -0.539 53.515 54.000 0.090 0.000 0.857 237 D CB 1.237 42.052 40.800 0.025 0.000 1.645 237 D HN 0.081 nan 8.370 nan 0.000 0.482 238 L N 2.430 123.692 121.223 0.066 0.000 2.362 238 L HA 0.618 4.964 4.340 0.011 0.000 0.271 238 L C -0.330 176.554 176.870 0.023 0.000 1.002 238 L CA -0.741 54.113 54.840 0.024 0.000 0.818 238 L CB 1.801 43.768 42.059 -0.154 0.000 1.298 238 L HN 0.318 nan 8.230 nan 0.000 0.420 239 K N 2.815 123.273 120.400 0.097 0.000 2.468 239 K HA 0.509 4.835 4.320 0.011 0.000 0.252 239 K C -1.631 175.026 176.600 0.095 0.000 0.932 239 K CA -0.810 55.481 56.287 0.005 0.000 0.794 239 K CB 2.907 35.416 32.500 0.015 0.000 1.241 239 K HN 0.223 nan 8.250 nan 0.000 0.428 240 L N 3.322 124.509 121.223 -0.060 0.000 2.265 240 L HA 0.482 4.829 4.340 0.011 0.000 0.289 240 L C -1.764 175.050 176.870 -0.093 0.000 1.033 240 L CA -0.018 54.865 54.840 0.071 0.000 0.814 240 L CB 0.257 42.357 42.059 0.068 0.000 1.203 240 L HN 0.511 nan 8.230 nan 0.000 0.423 241 W N 3.458 124.841 121.300 0.138 0.000 2.606 241 W HA 0.354 5.021 4.660 0.011 0.000 0.332 241 W C -0.171 176.521 176.519 0.287 0.000 1.052 241 W CA -0.571 56.864 57.345 0.150 0.000 1.223 241 W CB 1.214 30.759 29.460 0.142 0.000 1.383 241 W HN 0.435 nan 8.180 nan 0.000 0.524 242 D N 2.713 123.396 120.400 0.472 0.000 2.468 242 D HA -0.028 4.618 4.640 0.011 0.000 0.218 242 D C 0.887 177.356 176.300 0.282 0.000 1.155 242 D CA -0.393 53.848 54.000 0.401 0.000 0.924 242 D CB 0.268 41.232 40.800 0.274 0.000 1.029 242 D HN 0.486 nan 8.370 nan 0.000 0.515 243 Y N 2.162 122.646 120.300 0.306 0.000 2.207 243 Y HA -0.217 4.340 4.550 0.013 0.000 0.287 243 Y C 1.970 177.942 175.900 0.121 0.000 1.156 243 Y CA 1.164 59.371 58.100 0.179 0.000 1.182 243 Y CB -0.930 37.605 38.460 0.125 0.000 0.979 243 Y HN 0.194 nan 8.280 nan 0.000 0.521 244 S N 0.772 116.258 115.700 -0.356 0.000 2.359 244 S HA -0.197 4.280 4.470 0.011 0.000 0.224 244 S C 1.634 176.219 174.600 -0.025 0.000 1.035 244 S CA 1.871 59.963 58.200 -0.180 0.000 1.018 244 S CB -0.344 62.682 63.200 -0.290 0.000 0.876 244 S HN 0.545 nan 8.310 nan 0.000 0.448 245 K N 0.646 121.046 120.400 0.001 0.000 2.400 245 K HA 0.241 4.568 4.320 0.011 0.000 0.194 245 K C 1.040 177.703 176.600 0.106 0.000 1.033 245 K CA 0.385 56.702 56.287 0.050 0.000 1.021 245 K CB -0.065 32.467 32.500 0.052 0.000 0.808 245 K HN 0.447 nan 8.250 nan 0.000 0.505 246 G N 2.398 111.295 108.800 0.162 0.000 2.295 246 G HA2 -0.241 3.726 3.960 0.011 0.000 0.287 246 G HA3 -0.241 3.726 3.960 0.011 0.000 0.287 246 G C -0.478 174.640 174.900 0.364 0.000 1.055 246 G CA 0.202 45.440 45.100 0.230 0.000 0.922 246 G HN 0.021 nan 8.290 nan 0.000 0.503 247 K N -0.639 119.979 120.400 0.364 0.000 2.324 247 K HA 0.506 4.833 4.320 0.011 0.000 0.253 247 K C -0.059 176.562 176.600 0.035 0.000 0.932 247 K CA -0.765 55.647 56.287 0.208 0.000 0.799 247 K CB 1.868 34.420 32.500 0.086 0.000 1.154 247 K HN 0.312 nan 8.250 nan 0.000 0.425 248 C N 5.773 124.820 119.300 -0.421 0.000 2.349 248 C HA 0.333 4.800 4.460 0.011 0.000 0.348 248 C C 1.724 176.426 174.990 -0.479 0.000 1.223 248 C CA -0.504 57.955 59.018 -0.932 0.000 1.746 248 C CB -1.586 25.357 27.740 -1.329 0.000 2.360 248 C HN 0.831 nan 8.230 nan 0.000 0.533 249 L N 4.210 125.197 121.223 -0.393 0.000 2.249 249 L HA 0.263 4.610 4.340 0.011 0.000 0.207 249 L C 0.999 177.686 176.870 -0.304 0.000 1.090 249 L CA 0.878 55.547 54.840 -0.284 0.000 0.802 249 L CB -0.447 41.447 42.059 -0.274 0.000 0.947 249 L HN 0.571 nan 8.230 nan 0.000 0.453 250 K N -0.359 119.812 120.400 -0.382 0.000 2.536 250 K HA 0.574 4.900 4.320 0.011 0.000 0.269 250 K C -1.078 175.140 176.600 -0.638 0.000 0.965 250 K CA -0.399 55.602 56.287 -0.477 0.000 0.860 250 K CB 2.430 34.668 32.500 -0.436 0.000 1.423 250 K HN -0.312 nan 8.250 nan 0.000 0.438 251 T N 1.080 115.137 114.554 -0.827 0.000 2.909 251 T HA 0.628 4.985 4.350 0.011 0.000 0.299 251 T C -1.535 172.537 174.700 -1.045 0.000 1.073 251 T CA -0.555 61.118 62.100 -0.711 0.000 0.999 251 T CB 0.777 69.412 68.868 -0.389 0.000 1.098 251 T HN 0.334 nan 8.240 nan 0.000 0.477 252 Y N 1.542 121.601 120.300 -0.402 0.000 2.329 252 Y HA 0.575 5.131 4.550 0.010 0.000 0.328 252 Y C 0.704 176.345 175.900 -0.431 0.000 0.992 252 Y CA -0.909 56.753 58.100 -0.730 0.000 1.151 252 Y CB 1.818 39.357 38.460 -1.535 0.000 1.150 252 Y HN 0.768 nan 8.280 nan 0.000 0.450 253 T N -1.771 112.841 114.554 0.097 0.000 2.831 253 T HA 0.794 5.150 4.350 0.011 0.000 0.287 253 T C 0.645 175.675 174.700 0.549 0.000 1.070 253 T CA -0.382 61.912 62.100 0.324 0.000 1.010 253 T CB 1.815 70.771 68.868 0.147 0.000 1.264 253 T HN 1.091 nan 8.240 nan 0.000 0.532 254 G N 0.439 109.477 108.800 0.396 0.000 2.352 254 G HA2 -0.134 3.832 3.960 0.011 0.000 0.204 254 G HA3 -0.134 3.832 3.960 0.011 0.000 0.204 254 G C 0.088 175.085 174.900 0.161 0.000 1.004 254 G CA 0.330 45.616 45.100 0.310 0.000 0.648 254 G HN 1.405 nan 8.290 nan 0.000 0.491 255 H N 0.215 119.141 119.070 -0.241 0.000 2.408 255 H HA 0.827 5.389 4.556 0.010 0.000 0.345 255 H C -0.108 175.072 175.328 -0.246 0.000 1.547 255 H CA -0.483 55.111 56.048 -0.758 0.000 1.447 255 H CB 0.829 30.046 29.762 -0.908 0.000 1.686 255 H HN 0.066 nan 8.280 nan 0.000 0.625 256 K N 1.009 121.203 120.400 -0.343 0.000 2.483 256 K HA 0.228 4.555 4.320 0.011 0.000 0.256 256 K C -1.117 175.336 176.600 -0.246 0.000 0.961 256 K CA -0.726 55.409 56.287 -0.253 0.000 0.873 256 K CB 1.362 33.818 32.500 -0.073 0.000 1.107 256 K HN 0.625 nan 8.250 nan 0.000 0.432 257 N N 2.748 121.268 118.700 -0.300 0.000 2.701 257 N HA 0.073 4.819 4.740 0.011 0.000 0.258 257 N C -0.736 174.703 175.510 -0.117 0.000 1.262 257 N CA -0.197 52.758 53.050 -0.159 0.000 0.780 257 N CB 0.714 39.110 38.487 -0.152 0.000 1.380 257 N HN 0.599 nan 8.380 nan 0.000 0.548 258 E N 1.016 121.173 120.200 -0.072 0.000 2.743 258 E HA 0.259 4.616 4.350 0.011 0.000 0.222 258 E C 0.218 176.765 176.600 -0.089 0.000 0.959 258 E CA -0.092 56.260 56.400 -0.080 0.000 1.198 258 E CB 0.861 30.518 29.700 -0.071 0.000 1.100 258 E HN 0.342 nan 8.360 nan 0.000 0.518 259 K N -0.183 120.160 120.400 -0.095 0.000 2.485 259 K HA 0.203 4.530 4.320 0.011 0.000 0.200 259 K C -0.164 176.236 176.600 -0.334 0.000 1.344 259 K CA 0.252 56.388 56.287 -0.253 0.000 0.948 259 K CB 0.657 32.919 32.500 -0.396 0.000 1.454 259 K HN -0.086 nan 8.250 nan 0.000 0.502 260 Y N 0.374 120.707 120.300 0.056 0.000 2.496 260 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 260 Y C 0.092 176.042 175.900 0.083 0.000 1.140 260 Y CA -1.349 56.810 58.100 0.099 0.000 1.166 260 Y CB 1.124 39.630 38.460 0.078 0.000 1.249 260 Y HN -0.069 nan 8.280 nan 0.000 0.479 261 C N 4.177 123.671 119.300 0.323 0.000 2.218 261 C HA 0.378 4.844 4.460 0.011 0.000 0.353 261 C C 0.280 175.293 174.990 0.039 0.000 1.070 261 C CA -0.891 58.251 59.018 0.206 0.000 1.497 261 C CB -2.651 25.343 27.740 0.422 0.000 1.951 261 C HN 0.441 nan 8.230 nan 0.000 0.493 262 I N 3.470 124.044 120.570 0.006 0.000 2.342 262 I HA 0.271 4.448 4.170 0.011 0.000 0.291 262 I C 0.236 176.169 176.117 -0.307 0.000 1.010 262 I CA -0.200 61.062 61.300 -0.062 0.000 1.308 262 I CB 0.600 38.622 38.000 0.037 0.000 1.400 262 I HN 0.391 nan 8.210 nan 0.000 0.488 263 F N 4.479 124.200 119.950 -0.382 0.000 2.553 263 F HA 0.343 4.877 4.527 0.012 0.000 0.356 263 F C 0.849 176.202 175.800 -0.745 0.000 1.142 263 F CA 0.214 57.693 58.000 -0.870 0.000 1.322 263 F CB 0.499 39.214 39.000 -0.474 0.000 1.126 263 F HN 0.469 nan 8.300 nan 0.000 0.599 264 A N 2.944 125.256 122.820 -0.846 0.000 2.454 264 A HA 0.763 5.089 4.320 0.011 0.000 0.302 264 A C -0.931 176.612 177.584 -0.068 0.000 1.079 264 A CA -0.835 51.033 52.037 -0.281 0.000 0.731 264 A CB 1.411 20.324 19.000 -0.145 0.000 1.299 264 A HN 0.733 nan 8.150 nan 0.000 0.413 265 N N -0.457 118.220 118.700 -0.038 0.000 2.571 265 N HA 0.578 5.325 4.740 0.011 0.000 0.273 265 N C -1.892 173.582 175.510 -0.060 0.000 1.340 265 N CA -0.261 52.831 53.050 0.070 0.000 0.789 265 N CB 1.373 39.941 38.487 0.136 0.000 1.514 265 N HN 0.446 nan 8.380 nan 0.000 0.499 266 F N 0.510 120.562 119.950 0.170 0.000 2.426 266 F HA 0.288 4.821 4.527 0.010 0.000 0.348 266 F C 0.736 176.640 175.800 0.173 0.000 1.124 266 F CA -0.533 57.563 58.000 0.160 0.000 1.008 266 F CB 1.626 40.733 39.000 0.177 0.000 1.139 266 F HN 0.204 nan 8.300 nan 0.000 0.452 267 S N 3.447 119.345 115.700 0.331 0.000 2.461 267 S HA 0.446 4.923 4.470 0.011 0.000 0.322 267 S C 0.305 175.041 174.600 0.226 0.000 1.063 267 S CA -0.568 57.824 58.200 0.318 0.000 1.120 267 S CB 0.545 64.010 63.200 0.441 0.000 0.968 267 S HN 0.578 nan 8.310 nan 0.000 0.467 268 V N 2.895 122.922 119.914 0.189 0.000 3.477 268 V HA 0.205 4.332 4.120 0.011 0.000 0.297 268 V C 1.703 177.842 176.094 0.075 0.000 1.433 268 V CA 0.592 62.950 62.300 0.098 0.000 1.052 268 V CB -0.735 31.152 31.823 0.108 0.000 0.895 268 V HN 0.821 nan 8.190 nan 0.000 0.438 269 T N -1.579 113.049 114.554 0.123 0.000 2.821 269 T HA 0.194 4.550 4.350 0.011 0.000 0.267 269 T C 1.352 176.098 174.700 0.077 0.000 1.046 269 T CA 1.628 63.793 62.100 0.108 0.000 1.139 269 T CB -0.250 68.705 68.868 0.145 0.000 0.871 269 T HN 0.755 nan 8.240 nan 0.000 0.454 270 G N 0.792 109.645 108.800 0.087 0.000 3.069 270 G HA2 0.576 4.543 3.960 0.011 0.000 0.205 270 G HA3 0.576 4.543 3.960 0.011 0.000 0.205 270 G C 0.437 175.283 174.900 -0.091 0.000 1.771 270 G CA -0.210 44.925 45.100 0.057 0.000 0.739 270 G HN 0.626 nan 8.290 nan 0.000 0.784 271 G N -0.019 108.670 108.800 -0.186 0.000 2.606 271 G HA2 0.453 4.420 3.960 0.011 0.000 0.252 271 G HA3 0.453 4.420 3.960 0.011 0.000 0.252 271 G C -0.461 173.694 174.900 -1.242 0.000 1.206 271 G CA -0.390 44.255 45.100 -0.758 0.000 0.861 271 G HN 0.196 nan 8.290 nan 0.000 0.561 272 K N 0.835 120.623 120.400 -1.019 0.000 2.273 272 K HA 0.198 4.525 4.320 0.011 0.000 0.287 272 K C -0.888 175.404 176.600 -0.512 0.000 1.089 272 K CA 0.083 56.026 56.287 -0.572 0.000 0.909 272 K CB 0.694 33.069 32.500 -0.208 0.000 1.123 272 K HN 0.540 nan 8.250 nan 0.000 0.473 273 W N 2.764 124.147 121.300 0.140 0.000 2.850 273 W HA 0.515 5.181 4.660 0.010 0.000 0.349 273 W C -0.064 176.470 176.519 0.024 0.000 1.133 273 W CA -1.145 56.261 57.345 0.101 0.000 1.117 273 W CB 0.942 30.469 29.460 0.112 0.000 1.442 273 W HN 0.092 nan 8.180 nan 0.000 0.575 274 I N 2.535 123.240 120.570 0.225 0.000 2.389 274 I HA 0.396 4.573 4.170 0.011 0.000 0.288 274 I C -0.564 175.649 176.117 0.160 0.000 0.999 274 I CA -1.007 60.239 61.300 -0.090 0.000 1.129 274 I CB 1.122 38.732 38.000 -0.649 0.000 1.288 274 I HN 0.148 nan 8.210 nan 0.000 0.444 275 V N 5.147 125.105 119.914 0.072 0.000 2.628 275 V HA 0.733 4.860 4.120 0.011 0.000 0.306 275 V C -0.066 176.077 176.094 0.081 0.000 1.045 275 V CA -0.447 61.903 62.300 0.085 0.000 0.905 275 V CB 2.106 33.933 31.823 0.007 0.000 0.997 275 V HN 0.854 nan 8.190 nan 0.000 0.436 276 S N 2.306 118.083 115.700 0.129 0.000 2.543 276 S HA 0.715 5.191 4.470 0.011 0.000 0.274 276 S C -0.127 174.526 174.600 0.089 0.000 1.149 276 S CA 0.069 58.329 58.200 0.101 0.000 0.866 276 S CB 1.639 64.925 63.200 0.143 0.000 1.111 276 S HN 1.212 nan 8.310 nan 0.000 0.457 277 G N 1.140 109.977 108.800 0.061 0.000 2.621 277 G HA2 0.588 4.554 3.960 0.011 0.000 0.271 277 G HA3 0.588 4.554 3.960 0.011 0.000 0.271 277 G C -0.360 174.618 174.900 0.130 0.000 1.236 277 G CA -0.038 45.098 45.100 0.060 0.000 0.958 277 G HN 1.108 nan 8.290 nan 0.000 0.512 278 S N -2.072 113.698 115.700 0.116 0.000 2.547 278 S HA 0.267 4.744 4.470 0.011 0.000 0.270 278 S C 0.236 174.885 174.600 0.082 0.000 1.150 278 S CA -0.526 57.744 58.200 0.118 0.000 0.850 278 S CB 1.734 65.015 63.200 0.135 0.000 1.118 278 S HN 0.579 nan 8.310 nan 0.000 0.461 279 E N 0.866 121.107 120.200 0.067 0.000 2.516 279 E HA -0.037 4.319 4.350 0.011 0.000 0.199 279 E C -0.018 176.626 176.600 0.073 0.000 1.069 279 E CA 0.733 57.180 56.400 0.079 0.000 0.876 279 E CB 0.003 29.771 29.700 0.114 0.000 0.843 279 E HN 0.619 nan 8.360 nan 0.000 0.530 280 D N -0.868 119.585 120.400 0.088 0.000 2.427 280 D HA 0.021 4.667 4.640 0.011 0.000 0.224 280 D C -0.206 176.154 176.300 0.099 0.000 1.157 280 D CA -0.407 53.650 54.000 0.095 0.000 0.828 280 D CB -0.014 40.857 40.800 0.119 0.000 0.974 280 D HN -0.135 nan 8.370 nan 0.000 0.498 281 N N -0.986 117.766 118.700 0.087 0.000 2.909 281 N HA -0.177 4.569 4.740 0.011 0.000 0.242 281 N C -0.488 175.087 175.510 0.109 0.000 0.975 281 N CA 0.933 54.036 53.050 0.089 0.000 0.921 281 N CB -1.558 36.982 38.487 0.089 0.000 1.112 281 N HN 0.437 nan 8.380 nan 0.000 0.581 282 M N -0.240 119.430 119.600 0.116 0.000 2.724 282 M HA 0.541 5.027 4.480 0.011 0.000 0.310 282 M C -0.014 176.320 176.300 0.057 0.000 1.217 282 M CA -0.955 54.370 55.300 0.042 0.000 0.894 282 M CB 2.482 35.040 32.600 -0.070 0.000 1.719 282 M HN -0.223 nan 8.290 nan 0.000 0.479 283 V N 1.591 121.421 119.914 -0.141 0.000 2.394 283 V HA 0.333 4.460 4.120 0.011 0.000 0.282 283 V C -1.257 174.674 176.094 -0.271 0.000 1.031 283 V CA -0.511 61.681 62.300 -0.179 0.000 0.881 283 V CB 0.944 32.513 31.823 -0.422 0.000 0.982 283 V HN 0.529 nan 8.190 nan 0.000 0.451 284 Y N 4.759 124.824 120.300 -0.391 0.000 2.360 284 Y HA 0.652 5.209 4.550 0.012 0.000 0.337 284 Y C 0.221 175.695 175.900 -0.710 0.000 1.039 284 Y CA -0.907 56.775 58.100 -0.698 0.000 1.109 284 Y CB 1.637 39.447 38.460 -1.083 0.000 1.201 284 Y HN 0.424 nan 8.280 nan 0.000 0.458 285 I N 3.392 123.584 120.570 -0.630 0.000 2.439 285 I HA 0.253 4.429 4.170 0.011 0.000 0.285 285 I C -1.016 174.902 176.117 -0.332 0.000 1.021 285 I CA -0.686 60.389 61.300 -0.375 0.000 1.091 285 I CB 1.209 38.958 38.000 -0.418 0.000 1.242 285 I HN 0.423 nan 8.210 nan 0.000 0.439 286 W N 3.983 125.268 121.300 -0.025 0.000 2.578 286 W HA 0.319 4.984 4.660 0.009 0.000 0.346 286 W C 0.165 176.837 176.519 0.255 0.000 1.075 286 W CA -0.579 56.817 57.345 0.085 0.000 1.233 286 W CB 1.619 31.129 29.460 0.085 0.000 1.358 286 W HN 0.428 nan 8.180 nan 0.000 0.574 287 N N 2.683 121.725 118.700 0.571 0.000 2.470 287 N HA 0.007 4.754 4.740 0.011 0.000 0.268 287 N C 0.728 176.526 175.510 0.480 0.000 1.136 287 N CA 0.085 53.498 53.050 0.604 0.000 0.961 287 N CB 1.226 39.984 38.487 0.451 0.000 1.067 287 N HN 0.529 nan 8.380 nan 0.000 0.468 288 L N 3.426 124.863 121.223 0.356 0.000 2.046 288 L HA -0.189 4.157 4.340 0.011 0.000 0.208 288 L C 1.966 179.021 176.870 0.308 0.000 1.077 288 L CA 1.306 56.327 54.840 0.301 0.000 0.747 288 L CB 0.029 42.198 42.059 0.183 0.000 0.896 288 L HN 0.602 nan 8.230 nan 0.000 0.432 289 Q N -0.862 119.055 119.800 0.196 0.000 2.096 289 Q HA -0.108 4.238 4.340 0.011 0.000 0.197 289 Q C 2.183 178.247 176.000 0.106 0.000 0.964 289 Q CA 2.017 57.892 55.803 0.121 0.000 0.838 289 Q CB -0.426 28.359 28.738 0.079 0.000 0.906 289 Q HN 0.640 nan 8.270 nan 0.000 0.444 290 T N -2.461 112.181 114.554 0.148 0.000 3.081 290 T HA 0.127 4.483 4.350 0.011 0.000 0.255 290 T C 0.582 175.360 174.700 0.129 0.000 1.113 290 T CA 0.238 62.409 62.100 0.118 0.000 1.082 290 T CB 0.139 69.086 68.868 0.130 0.000 0.939 290 T HN 0.297 nan 8.240 nan 0.000 0.506 291 K N 0.309 120.839 120.400 0.217 0.000 3.407 291 K HA -0.190 4.137 4.320 0.011 0.000 0.312 291 K C 0.012 176.834 176.600 0.370 0.000 1.302 291 K CA 1.004 57.424 56.287 0.222 0.000 0.931 291 K CB -1.610 30.822 32.500 -0.115 0.000 1.257 291 K HN 0.712 nan 8.250 nan 0.000 0.454 292 E N 1.192 121.595 120.200 0.337 0.000 2.283 292 E HA 0.254 4.611 4.350 0.011 0.000 0.278 292 E C -0.218 176.555 176.600 0.288 0.000 1.027 292 E CA -0.467 56.099 56.400 0.277 0.000 0.843 292 E CB 0.679 30.485 29.700 0.177 0.000 1.062 292 E HN 0.129 nan 8.360 nan 0.000 0.401 293 I N 5.689 126.356 120.570 0.161 0.000 2.505 293 I HA -0.052 4.124 4.170 0.011 0.000 0.287 293 I C 1.209 177.249 176.117 -0.128 0.000 1.104 293 I CA -0.102 61.126 61.300 -0.122 0.000 1.387 293 I CB 0.703 38.584 38.000 -0.197 0.000 1.404 293 I HN 0.526 nan 8.210 nan 0.000 0.528 294 V N 2.376 122.176 119.914 -0.189 0.000 3.590 294 V HA 0.237 4.363 4.120 0.011 0.000 0.265 294 V C 0.337 176.252 176.094 -0.299 0.000 1.239 294 V CA 0.264 62.435 62.300 -0.215 0.000 1.117 294 V CB -0.313 31.348 31.823 -0.271 0.000 0.818 294 V HN 0.903 nan 8.190 nan 0.000 0.451 295 Q N 0.257 119.831 119.800 -0.376 0.000 2.646 295 Q HA 0.420 4.767 4.340 0.011 0.000 0.260 295 Q C -1.990 173.705 176.000 -0.508 0.000 0.975 295 Q CA -0.572 55.002 55.803 -0.381 0.000 0.936 295 Q CB 1.877 30.414 28.738 -0.335 0.000 1.591 295 Q HN 0.471 nan 8.270 nan 0.000 0.412 296 K N 3.582 123.684 120.400 -0.498 0.000 2.502 296 K HA 0.469 4.795 4.320 0.011 0.000 0.254 296 K C -0.968 175.345 176.600 -0.478 0.000 0.947 296 K CA -0.526 55.380 56.287 -0.635 0.000 0.834 296 K CB 1.400 33.481 32.500 -0.698 0.000 1.112 296 K HN 0.486 nan 8.250 nan 0.000 0.427 297 L N 3.774 124.668 121.223 -0.549 0.000 2.281 297 L HA 0.262 4.609 4.340 0.011 0.000 0.285 297 L C 0.156 176.799 176.870 -0.377 0.000 1.074 297 L CA -0.435 54.032 54.840 -0.621 0.000 0.817 297 L CB 0.570 41.863 42.059 -1.277 0.000 1.168 297 L HN 0.447 nan 8.230 nan 0.000 0.434 298 Q N 1.780 121.493 119.800 -0.146 0.000 2.235 298 Q HA 0.635 4.981 4.340 0.011 0.000 0.256 298 Q C 0.581 176.697 176.000 0.193 0.000 0.951 298 Q CA -0.026 55.784 55.803 0.011 0.000 0.890 298 Q CB 2.389 31.122 28.738 -0.010 0.000 1.279 298 Q HN 0.895 nan 8.270 nan 0.000 0.444 299 G N 0.284 109.176 108.800 0.153 0.000 3.967 299 G HA2 -0.126 3.841 3.960 0.011 0.000 0.210 299 G HA3 -0.126 3.841 3.960 0.011 0.000 0.210 299 G C -0.124 174.800 174.900 0.040 0.000 1.127 299 G CA -0.583 44.580 45.100 0.105 0.000 0.887 299 G HN 0.587 nan 8.290 nan 0.000 0.367 300 H N 1.698 120.858 119.070 0.150 0.000 2.871 300 H HA 0.344 4.908 4.556 0.014 0.000 0.355 300 H C 1.282 176.641 175.328 0.052 0.000 1.092 300 H CA 1.468 57.570 56.048 0.091 0.000 1.420 300 H CB 1.420 31.239 29.762 0.096 0.000 1.400 300 H HN 0.355 nan 8.280 nan 0.000 0.604 301 T N -1.033 113.625 114.554 0.175 0.000 3.176 301 T HA 0.168 4.525 4.350 0.011 0.000 0.263 301 T C 0.117 174.859 174.700 0.069 0.000 1.021 301 T CA -0.457 61.700 62.100 0.095 0.000 0.905 301 T CB 0.290 69.195 68.868 0.063 0.000 1.057 301 T HN 0.468 nan 8.240 nan 0.000 0.558 302 D N -0.067 120.373 120.400 0.067 0.000 2.671 302 D HA 0.233 4.879 4.640 0.011 0.000 0.273 302 D C -0.727 175.554 176.300 -0.033 0.000 1.264 302 D CA -0.645 53.360 54.000 0.009 0.000 0.788 302 D CB 1.981 42.771 40.800 -0.018 0.000 1.324 302 D HN -0.060 nan 8.370 nan 0.000 0.424 303 V N 1.115 120.983 119.914 -0.076 0.000 2.742 303 V HA -0.047 4.080 4.120 0.011 0.000 0.302 303 V C 0.495 176.493 176.094 -0.160 0.000 1.133 303 V CA 0.291 62.522 62.300 -0.115 0.000 1.284 303 V CB 0.334 32.004 31.823 -0.255 0.000 0.850 303 V HN 0.307 nan 8.190 nan 0.000 0.494 304 V N 7.595 127.439 119.914 -0.117 0.000 2.338 304 V HA 0.133 4.260 4.120 0.011 0.000 0.255 304 V C 0.949 176.980 176.094 -0.104 0.000 1.082 304 V CA 0.076 62.270 62.300 -0.178 0.000 0.951 304 V CB 0.663 32.413 31.823 -0.121 0.000 1.102 304 V HN 0.832 nan 8.190 nan 0.000 0.489 305 I N 3.894 124.389 120.570 -0.126 0.000 2.761 305 I HA 0.069 4.246 4.170 0.011 0.000 0.261 305 I C 1.061 177.233 176.117 0.091 0.000 1.198 305 I CA 1.139 62.414 61.300 -0.040 0.000 1.482 305 I CB 0.436 38.389 38.000 -0.079 0.000 1.100 305 I HN 0.592 nan 8.210 nan 0.000 0.445 306 S N -1.185 114.530 115.700 0.025 0.000 2.541 306 S HA 0.729 5.205 4.470 0.011 0.000 0.271 306 S C -0.595 173.966 174.600 -0.065 0.000 1.133 306 S CA -0.053 58.171 58.200 0.040 0.000 0.876 306 S CB 1.123 64.258 63.200 -0.108 0.000 1.105 306 S HN 0.317 nan 8.310 nan 0.000 0.470 307 T N 0.345 114.851 114.554 -0.080 0.000 2.923 307 T HA 0.866 5.223 4.350 0.011 0.000 0.311 307 T C -0.819 173.847 174.700 -0.057 0.000 1.183 307 T CA -0.571 61.497 62.100 -0.054 0.000 1.020 307 T CB 1.273 70.123 68.868 -0.029 0.000 1.165 307 T HN 1.236 nan 8.240 nan 0.000 0.482 308 A N 0.825 123.651 122.820 0.010 0.000 2.498 308 A HA 0.759 5.086 4.320 0.011 0.000 0.298 308 A C -0.620 177.166 177.584 0.336 0.000 1.075 308 A CA -0.877 51.228 52.037 0.113 0.000 0.714 308 A CB 1.343 20.341 19.000 -0.003 0.000 1.299 308 A HN 1.114 nan 8.150 nan 0.000 0.407 309 C N 2.039 121.567 119.300 0.380 0.000 2.303 309 C HA 0.506 4.973 4.460 0.011 0.000 0.326 309 C C 0.432 175.603 174.990 0.302 0.000 1.285 309 C CA -0.515 58.719 59.018 0.361 0.000 1.675 309 C CB 0.122 28.023 27.740 0.268 0.000 2.289 309 C HN 0.914 nan 8.230 nan 0.000 0.512 310 H N 5.790 124.792 119.070 -0.113 0.000 3.001 310 H HA 0.033 4.596 4.556 0.011 0.000 0.334 310 H C -1.247 173.968 175.328 -0.189 0.000 1.034 310 H CA -0.319 55.328 56.048 -0.668 0.000 1.420 310 H CB 1.317 30.632 29.762 -0.746 0.000 1.405 310 H HN 0.490 nan 8.280 nan 0.000 0.593 311 P HA -0.103 nan 4.420 nan 0.000 0.222 311 P C 0.906 178.258 177.300 0.087 0.000 1.147 311 P CA 1.697 64.755 63.100 -0.070 0.000 0.790 311 P CB 0.431 32.037 31.700 -0.157 0.000 0.780 312 T N -6.093 108.637 114.554 0.292 0.000 3.010 312 T HA 0.174 4.530 4.350 0.011 0.000 0.252 312 T C 0.690 175.482 174.700 0.153 0.000 0.963 312 T CA -0.192 62.033 62.100 0.208 0.000 0.952 312 T CB 0.182 69.153 68.868 0.172 0.000 1.182 312 T HN -0.115 nan 8.240 nan 0.000 0.495 313 E N 2.378 122.648 120.200 0.118 0.000 2.227 313 E HA 0.404 4.761 4.350 0.011 0.000 0.268 313 E C -0.705 175.915 176.600 0.033 0.000 0.990 313 E CA -0.726 55.624 56.400 -0.084 0.000 0.856 313 E CB 0.773 30.262 29.700 -0.351 0.000 1.159 313 E HN 0.215 nan 8.360 nan 0.000 0.401 314 N N 1.820 120.558 118.700 0.063 0.000 3.050 314 N HA 0.212 4.959 4.740 0.011 0.000 0.289 314 N C -0.421 175.272 175.510 0.306 0.000 1.209 314 N CA 0.261 53.425 53.050 0.190 0.000 1.154 314 N CB -0.118 38.405 38.487 0.061 0.000 1.444 314 N HN 0.293 nan 8.380 nan 0.000 0.529 315 I N 1.295 122.059 120.570 0.324 0.000 2.545 315 I HA 0.460 4.636 4.170 0.011 0.000 0.292 315 I C -0.167 176.201 176.117 0.419 0.000 1.040 315 I CA -0.746 60.777 61.300 0.371 0.000 1.068 315 I CB 2.133 40.214 38.000 0.136 0.000 1.251 315 I HN -0.054 nan 8.210 nan 0.000 0.424 316 I N 4.548 125.370 120.570 0.420 0.000 2.465 316 I HA 0.593 4.770 4.170 0.011 0.000 0.291 316 I C -0.168 176.230 176.117 0.468 0.000 1.014 316 I CA -0.614 60.874 61.300 0.314 0.000 1.093 316 I CB 2.115 40.024 38.000 -0.153 0.000 1.267 316 I HN 0.588 nan 8.210 nan 0.000 0.431 317 A N 4.586 127.624 122.820 0.363 0.000 2.304 317 A HA 0.803 5.130 4.320 0.011 0.000 0.323 317 A C -0.312 177.353 177.584 0.135 0.000 1.195 317 A CA -0.411 51.731 52.037 0.176 0.000 0.826 317 A CB 1.024 19.894 19.000 -0.217 0.000 1.184 317 A HN 0.712 nan 8.150 nan 0.000 0.496 318 S N 0.845 116.690 115.700 0.241 0.000 2.570 318 S HA 0.912 5.389 4.470 0.011 0.000 0.286 318 S C -0.521 174.151 174.600 0.120 0.000 1.099 318 S CA -0.122 58.193 58.200 0.192 0.000 0.913 318 S CB 1.890 65.317 63.200 0.379 0.000 1.085 318 S HN 2.113 nan 8.310 nan 0.000 0.480 319 A N 0.799 123.552 122.820 -0.111 0.000 2.486 319 A HA 0.969 5.295 4.320 0.011 0.000 0.300 319 A C -0.348 177.031 177.584 -0.342 0.000 1.048 319 A CA -0.528 51.403 52.037 -0.176 0.000 0.696 319 A CB 1.304 20.237 19.000 -0.112 0.000 1.278 319 A HN 1.774 nan 8.150 nan 0.000 0.405 320 A N 1.102 123.725 122.820 -0.327 0.000 2.387 320 A HA 0.863 5.189 4.320 0.011 0.000 0.298 320 A C -0.116 177.374 177.584 -0.156 0.000 1.165 320 A CA -0.677 51.192 52.037 -0.280 0.000 0.814 320 A CB 0.487 19.319 19.000 -0.280 0.000 1.357 320 A HN 0.888 nan 8.150 nan 0.000 0.443 321 L N -0.855 120.271 121.223 -0.162 0.000 2.598 321 L HA 0.216 4.563 4.340 0.011 0.000 0.202 321 L C 1.879 178.703 176.870 -0.076 0.000 1.190 321 L CA -0.234 54.518 54.840 -0.146 0.000 0.869 321 L CB -0.120 41.801 42.059 -0.230 0.000 1.529 321 L HN 0.969 nan 8.230 nan 0.000 0.520 322 E N 0.712 120.875 120.200 -0.062 0.000 2.136 322 E HA -0.304 4.052 4.350 0.011 0.000 0.208 322 E C 1.584 178.180 176.600 -0.006 0.000 1.035 322 E CA 2.052 58.437 56.400 -0.025 0.000 0.838 322 E CB -0.264 29.427 29.700 -0.015 0.000 0.748 322 E HN 0.547 nan 8.360 nan 0.000 0.459 323 N N -0.574 118.124 118.700 -0.004 0.000 2.521 323 N HA -0.085 4.661 4.740 0.011 0.000 0.188 323 N C 0.834 176.358 175.510 0.024 0.000 1.146 323 N CA 1.077 54.134 53.050 0.012 0.000 0.893 323 N CB 0.226 38.723 38.487 0.016 0.000 0.975 323 N HN 0.196 nan 8.380 nan 0.000 0.451 324 D N -0.322 120.093 120.400 0.025 0.000 3.194 324 D HA 0.067 4.714 4.640 0.011 0.000 0.290 324 D C 0.186 176.518 176.300 0.054 0.000 1.280 324 D CA 0.624 54.659 54.000 0.058 0.000 1.058 324 D CB 0.299 41.158 40.800 0.099 0.000 1.241 324 D HN 0.031 nan 8.370 nan 0.000 0.421 325 K N 0.236 120.658 120.400 0.036 0.000 3.426 325 K HA -0.162 4.165 4.320 0.011 0.000 0.315 325 K C 0.269 176.916 176.600 0.078 0.000 1.293 325 K CA 1.168 57.483 56.287 0.048 0.000 0.955 325 K CB -2.268 30.266 32.500 0.057 0.000 1.238 325 K HN 0.483 nan 8.250 nan 0.000 0.441 326 T N -1.356 113.250 114.554 0.086 0.000 2.936 326 T HA 0.752 5.109 4.350 0.011 0.000 0.282 326 T C 0.237 174.998 174.700 0.101 0.000 1.003 326 T CA -1.002 61.139 62.100 0.067 0.000 1.005 326 T CB 1.804 70.695 68.868 0.038 0.000 1.097 326 T HN 0.175 nan 8.240 nan 0.000 0.532 327 I N 0.744 121.303 120.570 -0.019 0.000 2.509 327 I HA 0.486 4.662 4.170 0.011 0.000 0.293 327 I C -0.184 175.891 176.117 -0.071 0.000 1.020 327 I CA -1.015 60.259 61.300 -0.044 0.000 1.088 327 I CB 2.229 40.046 38.000 -0.304 0.000 1.267 327 I HN 0.569 nan 8.210 nan 0.000 0.430 328 K N 6.280 126.702 120.400 0.036 0.000 2.324 328 K HA 0.665 4.991 4.320 0.011 0.000 0.253 328 K C -1.381 175.111 176.600 -0.179 0.000 0.932 328 K CA -0.675 55.486 56.287 -0.211 0.000 0.799 328 K CB 2.680 34.908 32.500 -0.454 0.000 1.154 328 K HN 0.428 nan 8.250 nan 0.000 0.425 329 L N 3.041 124.086 121.223 -0.297 0.000 2.287 329 L HA 0.487 4.834 4.340 0.011 0.000 0.287 329 L C -1.215 175.517 176.870 -0.231 0.000 1.022 329 L CA -0.720 54.091 54.840 -0.047 0.000 0.814 329 L CB 0.595 42.741 42.059 0.144 0.000 1.217 329 L HN 0.491 nan 8.230 nan 0.000 0.420 330 W N 3.234 124.598 121.300 0.107 0.000 2.689 330 W HA 0.658 5.323 4.660 0.009 0.000 0.340 330 W C -0.184 176.500 176.519 0.275 0.000 1.060 330 W CA -0.752 56.670 57.345 0.129 0.000 1.218 330 W CB 1.388 30.907 29.460 0.098 0.000 1.410 330 W HN 0.234 nan 8.180 nan 0.000 0.528 331 K N 1.449 122.105 120.400 0.427 0.000 2.371 331 K HA 0.709 5.036 4.320 0.011 0.000 0.251 331 K C -0.882 175.712 176.600 -0.010 0.000 0.934 331 K CA -0.459 55.971 56.287 0.237 0.000 0.798 331 K CB 2.081 34.623 32.500 0.070 0.000 1.204 331 K HN 0.424 nan 8.250 nan 0.000 0.427 332 S N 1.653 117.137 115.700 -0.361 0.000 2.632 332 S HA 0.310 4.787 4.470 0.011 0.000 0.289 332 S C -0.279 174.133 174.600 -0.312 0.000 1.115 332 S CA -0.691 57.150 58.200 -0.600 0.000 0.889 332 S CB 1.426 63.685 63.200 -1.568 0.000 1.116 332 S HN 0.719 nan 8.310 nan 0.000 0.486 333 D N 0.617 120.884 120.400 -0.221 0.000 2.271 333 D HA 0.113 4.759 4.640 0.011 0.000 0.206 333 D C 1.177 177.431 176.300 -0.076 0.000 0.967 333 D CA 0.761 54.694 54.000 -0.111 0.000 0.867 333 D CB -0.345 40.410 40.800 -0.075 0.000 0.960 333 D HN 0.673 nan 8.370 nan 0.000 0.509 334 C N 0.000 119.231 119.300 -0.115 0.000 2.653 334 C HA 0.000 4.467 4.460 0.011 0.000 0.325 334 C CA 0.000 59.047 59.018 0.048 0.000 1.963 334 C CB 0.000 27.829 27.740 0.148 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568