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 1q65_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LXXXTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.308 176.300 0.014 0.000 0.893 11 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 11 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 12 P HA 0.196 nan 4.420 nan 0.000 0.279 12 P C -0.263 177.085 177.300 0.079 0.000 1.276 12 P CA -0.532 62.596 63.100 0.047 0.000 0.801 12 P CB 1.084 32.811 31.700 0.046 0.000 1.127 13 R N -0.151 120.420 120.500 0.119 0.000 2.083 13 R HA -0.062 4.331 4.340 0.089 0.000 0.237 13 R C -0.259 176.209 176.300 0.281 0.000 1.137 13 R CA 1.227 57.430 56.100 0.172 0.000 0.951 13 R CB -0.141 30.267 30.300 0.180 0.000 0.851 13 R HN 0.519 nan 8.270 nan 0.000 0.434 14 F N -0.452 119.552 119.950 0.090 0.000 2.623 14 F HA 0.317 4.897 4.527 0.088 0.000 0.323 14 F C -1.648 174.218 175.800 0.110 0.000 1.158 14 F CA -0.566 57.500 58.000 0.110 0.000 1.030 14 F CB 2.080 41.160 39.000 0.133 0.000 1.280 14 F HN -0.138 nan 8.300 nan 0.000 0.474 15 S N 6.726 122.208 115.700 -0.363 0.000 2.750 15 S HA 0.512 5.036 4.470 0.089 0.000 0.276 15 S C -1.952 172.487 174.600 -0.269 0.000 1.165 15 S CA -0.348 57.738 58.200 -0.189 0.000 1.047 15 S CB 0.422 63.580 63.200 -0.070 0.000 1.056 15 S HN 0.554 nan 8.310 nan 0.000 0.481 16 F N 5.528 125.273 119.950 -0.341 0.000 2.411 16 F HA 0.728 5.308 4.527 0.088 0.000 0.352 16 F C -0.139 175.594 175.800 -0.111 0.000 1.123 16 F CA -0.514 57.338 58.000 -0.246 0.000 1.044 16 F CB 1.395 40.305 39.000 -0.149 0.000 1.135 16 F HN 0.486 nan 8.300 nan 0.000 0.461 17 S N 6.461 121.776 115.700 -0.642 0.000 2.521 17 S HA 0.718 5.242 4.470 0.089 0.000 0.295 17 S C -0.866 173.299 174.600 -0.726 0.000 1.098 17 S CA -0.850 57.002 58.200 -0.580 0.000 0.999 17 S CB 1.489 64.521 63.200 -0.280 0.000 1.034 17 S HN 0.558 nan 8.310 nan 0.000 0.483 18 I N 2.603 122.819 120.570 -0.589 0.000 2.315 18 I HA 0.442 4.665 4.170 0.089 0.000 0.291 18 I C 1.077 177.056 176.117 -0.230 0.000 1.006 18 I CA -0.753 60.297 61.300 -0.416 0.000 1.265 18 I CB 1.556 39.367 38.000 -0.315 0.000 1.387 18 I HN 0.945 nan 8.210 nan 0.000 0.475 19 A N 5.241 127.955 122.820 -0.177 0.000 1.997 19 A HA 0.650 5.024 4.320 0.089 0.000 0.212 19 A C 0.938 178.469 177.584 -0.089 0.000 1.178 19 A CA 0.705 52.670 52.037 -0.119 0.000 0.698 19 A CB 0.222 19.161 19.000 -0.103 0.000 0.842 19 A HN 0.744 nan 8.150 nan 0.000 0.458 20 A N -0.890 121.878 122.820 -0.087 0.000 2.606 20 A HA 0.784 5.158 4.320 0.089 0.000 0.293 20 A C -0.636 176.915 177.584 -0.056 0.000 1.082 20 A CA -0.750 51.249 52.037 -0.062 0.000 0.685 20 A CB 1.151 20.117 19.000 -0.057 0.000 1.284 20 A HN 0.299 nan 8.150 nan 0.000 0.408 21 R N -0.022 120.458 120.500 -0.033 0.000 2.799 21 R HA 0.766 5.160 4.340 0.089 0.000 0.270 21 R C -1.400 174.906 176.300 0.010 0.000 1.010 21 R CA -0.725 55.366 56.100 -0.015 0.000 0.916 21 R CB 2.470 32.768 30.300 -0.003 0.000 1.228 21 R HN 0.764 nan 8.270 nan 0.000 0.469 22 E N 0.573 120.795 120.200 0.036 0.000 2.428 22 E HA 0.278 4.682 4.350 0.089 0.000 0.307 22 E C -0.203 176.459 176.600 0.104 0.000 0.902 22 E CA 0.293 56.742 56.400 0.080 0.000 0.799 22 E CB 1.194 30.973 29.700 0.132 0.000 1.351 22 E HN 0.805 nan 8.360 nan 0.000 0.392 23 G N 4.406 113.256 108.800 0.082 0.000 2.583 23 G HA2 -0.393 3.620 3.960 0.089 0.000 0.292 23 G HA3 -0.393 3.620 3.960 0.089 0.000 0.292 23 G C 0.599 175.543 174.900 0.075 0.000 1.203 23 G CA 0.562 45.711 45.100 0.080 0.000 0.987 23 G HN 0.566 nan 8.290 nan 0.000 0.554 24 K N 1.347 121.798 120.400 0.084 0.000 2.400 24 K HA 0.489 4.862 4.320 0.089 0.000 0.194 24 K C 1.419 178.069 176.600 0.083 0.000 1.033 24 K CA 0.533 56.867 56.287 0.078 0.000 1.021 24 K CB 0.178 32.718 32.500 0.067 0.000 0.808 24 K HN 0.778 nan 8.250 nan 0.000 0.505 25 A N 1.910 124.779 122.820 0.082 0.000 2.407 25 A HA 0.353 4.726 4.320 0.089 0.000 0.248 25 A C -0.309 177.257 177.584 -0.031 0.000 1.082 25 A CA -0.085 51.952 52.037 0.000 0.000 0.785 25 A CB 0.290 19.226 19.000 -0.108 0.000 1.020 25 A HN 0.167 nan 8.150 nan 0.000 0.489 26 R N -0.107 120.363 120.500 -0.050 0.000 2.771 26 R HA 0.765 5.158 4.340 0.089 0.000 0.274 26 R C -0.741 175.522 176.300 -0.061 0.000 0.987 26 R CA -0.449 55.630 56.100 -0.035 0.000 0.908 26 R CB 2.007 32.325 30.300 0.030 0.000 1.213 26 R HN 0.657 nan 8.270 nan 0.000 0.468 27 T N -0.181 114.331 114.554 -0.069 0.000 2.916 27 T HA 0.806 5.210 4.350 0.089 0.000 0.298 27 T C -0.669 173.989 174.700 -0.070 0.000 1.031 27 T CA 0.014 62.075 62.100 -0.065 0.000 0.993 27 T CB 1.362 70.168 68.868 -0.103 0.000 1.045 27 T HN 0.775 nan 8.240 nan 0.000 0.454 28 G N 1.920 110.696 108.800 -0.040 0.000 2.510 28 G HA2 0.662 4.675 3.960 0.089 0.000 0.277 28 G HA3 0.662 4.675 3.960 0.089 0.000 0.277 28 G C -0.791 174.089 174.900 -0.033 0.000 1.223 28 G CA 0.083 45.120 45.100 -0.104 0.000 0.887 28 G HN 1.177 nan 8.290 nan 0.000 0.485 29 T N -1.958 112.554 114.554 -0.070 0.000 2.900 29 T HA 0.718 5.122 4.350 0.089 0.000 0.303 29 T C -1.126 173.607 174.700 0.055 0.000 1.142 29 T CA -0.577 61.526 62.100 0.005 0.000 1.007 29 T CB 1.871 70.713 68.868 -0.042 0.000 1.156 29 T HN 0.607 nan 8.240 nan 0.000 0.490 30 I N 1.828 122.433 120.570 0.059 0.000 2.382 30 I HA 0.347 4.570 4.170 0.089 0.000 0.285 30 I C 0.109 176.158 176.117 -0.113 0.000 1.007 30 I CA -0.661 60.608 61.300 -0.051 0.000 1.142 30 I CB 1.604 39.565 38.000 -0.065 0.000 1.289 30 I HN 0.674 nan 8.210 nan 0.000 0.453 31 E N 7.442 127.543 120.200 -0.164 0.000 2.200 31 E HA 0.568 4.972 4.350 0.089 0.000 0.283 31 E C -0.742 175.807 176.600 -0.084 0.000 1.015 31 E CA -0.313 56.029 56.400 -0.097 0.000 0.819 31 E CB 1.611 31.267 29.700 -0.074 0.000 1.081 31 E HN 0.468 nan 8.360 nan 0.000 0.397 32 M N 1.760 121.352 119.600 -0.014 0.000 2.631 32 M HA 0.275 4.808 4.480 0.089 0.000 0.288 32 M C 0.765 177.084 176.300 0.033 0.000 1.260 32 M CA -0.808 54.521 55.300 0.049 0.000 0.842 32 M CB 1.868 34.526 32.600 0.097 0.000 1.743 32 M HN 0.265 nan 8.290 nan 0.000 0.461 33 K N 0.370 120.797 120.400 0.045 0.000 2.074 33 K HA -0.127 4.246 4.320 0.089 0.000 0.209 33 K C 1.457 178.047 176.600 -0.018 0.000 1.048 33 K CA 1.712 58.006 56.287 0.012 0.000 0.926 33 K CB -0.018 32.490 32.500 0.013 0.000 0.713 33 K HN 0.449 nan 8.250 nan 0.000 0.444 34 R N -0.124 120.363 120.500 -0.023 0.000 2.313 34 R HA 0.072 4.466 4.340 0.089 0.000 0.199 34 R C 0.479 176.751 176.300 -0.048 0.000 0.958 34 R CA 0.283 56.348 56.100 -0.058 0.000 1.047 34 R CB 0.624 30.875 30.300 -0.083 0.000 0.955 34 R HN 0.262 nan 8.270 nan 0.000 0.481 35 G N -0.800 107.987 108.800 -0.021 0.000 2.356 35 G HA2 0.063 4.076 3.960 0.089 0.000 0.300 35 G HA3 0.063 4.076 3.960 0.089 0.000 0.300 35 G C -1.609 173.287 174.900 -0.006 0.000 1.331 35 G CA -1.025 44.061 45.100 -0.024 0.000 0.905 35 G HN -0.094 nan 8.290 nan 0.000 0.587 36 V N 0.402 120.312 119.914 -0.008 0.000 2.532 36 V HA 0.659 4.833 4.120 0.089 0.000 0.295 36 V C 0.198 176.303 176.094 0.019 0.000 1.041 36 V CA -0.557 61.741 62.300 -0.004 0.000 0.926 36 V CB 1.504 33.319 31.823 -0.015 0.000 0.992 36 V HN 0.610 nan 8.190 nan 0.000 0.457 37 I N 4.537 125.122 120.570 0.024 0.000 2.382 37 I HA 0.476 4.699 4.170 0.089 0.000 0.286 37 I C 0.169 176.317 176.117 0.051 0.000 1.002 37 I CA -0.496 60.833 61.300 0.047 0.000 1.135 37 I CB 1.376 39.406 38.000 0.050 0.000 1.288 37 I HN 0.494 nan 8.210 nan 0.000 0.448 38 R N 4.065 124.597 120.500 0.052 0.000 2.265 38 R HA 0.419 4.812 4.340 0.089 0.000 0.314 38 R C -0.082 176.260 176.300 0.070 0.000 1.053 38 R CA -0.340 55.788 56.100 0.046 0.000 0.931 38 R CB 1.040 31.358 30.300 0.031 0.000 1.024 38 R HN 0.649 nan 8.270 nan 0.000 0.457 39 T N 0.476 115.079 114.554 0.081 0.000 2.885 39 T HA 0.466 4.869 4.350 0.089 0.000 0.285 39 T C -2.609 172.127 174.700 0.060 0.000 1.019 39 T CA -2.883 59.280 62.100 0.106 0.000 1.010 39 T CB 2.154 71.128 68.868 0.176 0.000 1.022 39 T HN 0.180 nan 8.240 nan 0.000 0.466 40 P HA 0.410 nan 4.420 nan 0.000 0.268 40 P C -1.007 176.401 177.300 0.180 0.000 1.205 40 P CA -0.121 63.073 63.100 0.156 0.000 0.771 40 P CB 0.378 32.194 31.700 0.193 0.000 0.858 41 A N 3.278 126.237 122.820 0.231 0.000 2.355 41 A HA 0.707 5.081 4.320 0.089 0.000 0.324 41 A C -1.472 176.312 177.584 0.333 0.000 1.117 41 A CA -0.485 51.682 52.037 0.216 0.000 0.785 41 A CB 0.665 19.734 19.000 0.115 0.000 1.254 41 A HN 0.472 nan 8.150 nan 0.000 0.453 42 F N 2.048 122.088 119.950 0.149 0.000 2.449 42 F HA 0.667 5.245 4.527 0.085 0.000 0.342 42 F C -0.397 175.443 175.800 0.067 0.000 1.127 42 F CA -0.832 57.259 58.000 0.152 0.000 0.975 42 F CB 1.517 40.593 39.000 0.128 0.000 1.146 42 F HN 0.477 nan 8.300 nan 0.000 0.444 43 M N 8.541 127.720 119.600 -0.702 0.000 2.061 43 M HA 0.353 4.887 4.480 0.089 0.000 0.346 43 M C -2.455 173.432 176.300 -0.688 0.000 1.112 43 M CA -1.797 53.191 55.300 -0.520 0.000 1.021 43 M CB 1.140 33.518 32.600 -0.370 0.000 1.530 43 M HN 0.330 nan 8.290 nan 0.000 0.437 44 P HA 0.069 nan 4.420 nan 0.000 0.269 44 P C -0.788 176.344 177.300 -0.280 0.000 1.215 44 P CA -0.243 62.711 63.100 -0.244 0.000 0.780 44 P CB 0.593 32.216 31.700 -0.128 0.000 0.898 45 V N 2.622 122.415 119.914 -0.202 0.000 2.439 45 V HA 0.526 4.699 4.120 0.089 0.000 0.282 45 V C 0.986 176.989 176.094 -0.153 0.000 1.039 45 V CA -0.162 62.035 62.300 -0.171 0.000 0.913 45 V CB 1.233 32.987 31.823 -0.115 0.000 0.983 45 V HN 0.717 nan 8.190 nan 0.000 0.460 46 G N 2.554 111.256 108.800 -0.165 0.000 2.800 46 G HA2 0.379 4.393 3.960 0.089 0.000 0.340 46 G HA3 0.379 4.393 3.960 0.089 0.000 0.340 46 G C 0.636 175.470 174.900 -0.110 0.000 1.089 46 G CA -0.081 44.928 45.100 -0.152 0.000 1.144 46 G HN 0.675 nan 8.290 nan 0.000 0.461 47 T N 2.311 116.802 114.554 -0.104 0.000 2.545 47 T HA -0.099 4.305 4.350 0.089 0.000 0.261 47 T C 2.039 176.631 174.700 -0.180 0.000 1.097 47 T CA 1.727 63.761 62.100 -0.109 0.000 1.189 47 T CB -0.019 68.778 68.868 -0.118 0.000 0.863 47 T HN 0.578 nan 8.240 nan 0.000 0.405 48 A N 0.400 123.054 122.820 -0.277 0.000 3.260 48 A HA 0.692 5.066 4.320 0.089 0.000 0.268 48 A C 0.994 178.528 177.584 -0.084 0.000 1.491 48 A CA 0.310 52.156 52.037 -0.319 0.000 1.181 48 A CB -1.269 17.438 19.000 -0.489 0.000 1.137 48 A HN 1.129 nan 8.150 nan 0.000 0.642 49 A N -0.586 122.214 122.820 -0.033 0.000 2.846 49 A HA -0.049 4.325 4.320 0.089 0.000 0.287 49 A C 0.546 178.101 177.584 -0.050 0.000 1.469 49 A CA 1.348 53.396 52.037 0.019 0.000 0.757 49 A CB -2.187 16.928 19.000 0.193 0.000 1.033 49 A HN 2.140 nan 8.150 nan 0.000 0.516 50 T N -1.441 113.059 114.554 -0.091 0.000 3.393 50 T HA 0.446 4.850 4.350 0.089 0.000 0.359 50 T C -0.640 173.992 174.700 -0.112 0.000 1.380 50 T CA 0.298 62.338 62.100 -0.100 0.000 1.132 50 T CB 1.100 69.915 68.868 -0.089 0.000 1.284 50 T HN 1.231 nan 8.240 nan 0.000 0.477 51 V N 6.407 126.248 119.914 -0.122 0.000 2.415 51 V HA 0.294 4.467 4.120 0.089 0.000 0.267 51 V C 1.084 177.133 176.094 -0.075 0.000 1.042 51 V CA -0.406 61.822 62.300 -0.119 0.000 1.000 51 V CB 0.543 32.279 31.823 -0.145 0.000 1.015 51 V HN 0.920 nan 8.190 nan 0.000 0.478 52 K N 5.297 125.657 120.400 -0.067 0.000 2.392 52 K HA -0.092 4.282 4.320 0.089 0.000 0.259 52 K C 1.065 177.644 176.600 -0.034 0.000 1.141 52 K CA 0.891 57.148 56.287 -0.049 0.000 1.208 52 K CB -0.373 32.103 32.500 -0.040 0.000 0.786 52 K HN 1.281 nan 8.250 nan 0.000 0.498 53 A N 2.923 125.722 122.820 -0.035 0.000 2.899 53 A HA -0.191 4.182 4.320 0.089 0.000 0.257 53 A C -0.376 177.200 177.584 -0.014 0.000 1.335 53 A CA 1.262 53.282 52.037 -0.027 0.000 0.924 53 A CB -1.949 17.034 19.000 -0.028 0.000 1.105 53 A HN 0.590 nan 8.150 nan 0.000 0.765 54 L N -1.060 120.156 121.223 -0.012 0.000 2.401 54 L HA 0.476 4.870 4.340 0.089 0.000 0.266 54 L C 0.330 177.209 176.870 0.015 0.000 0.991 54 L CA -0.884 53.962 54.840 0.010 0.000 0.818 54 L CB 1.956 44.027 42.059 0.019 0.000 1.321 54 L HN 0.235 nan 8.230 nan 0.000 0.413 55 K N 2.348 122.770 120.400 0.038 0.000 2.237 55 K HA 0.205 4.578 4.320 0.089 0.000 0.270 55 K C -1.688 174.969 176.600 0.096 0.000 1.015 55 K CA -1.500 54.817 56.287 0.051 0.000 0.949 55 K CB 1.117 33.650 32.500 0.054 0.000 0.976 55 K HN 0.219 nan 8.250 nan 0.000 0.472 56 P HA -0.277 nan 4.420 nan 0.000 0.216 56 P C 0.763 178.249 177.300 0.310 0.000 1.153 56 P CA 1.498 64.774 63.100 0.293 0.000 0.858 56 P CB 0.110 32.014 31.700 0.340 0.000 0.789 57 E N -1.231 119.076 120.200 0.179 0.000 2.153 57 E HA -0.152 4.251 4.350 0.089 0.000 0.194 57 E C 1.349 178.035 176.600 0.144 0.000 0.988 57 E CA 1.575 58.054 56.400 0.133 0.000 0.811 57 E CB -1.489 28.260 29.700 0.082 0.000 0.746 57 E HN 0.192 nan 8.360 nan 0.000 0.466 58 T N 1.083 115.720 114.554 0.137 0.000 2.857 58 T HA -0.046 4.357 4.350 0.089 0.000 0.266 58 T C 2.116 176.907 174.700 0.151 0.000 1.048 58 T CA 1.011 63.189 62.100 0.129 0.000 1.139 58 T CB -0.127 68.804 68.868 0.106 0.000 0.874 58 T HN 0.023 nan 8.240 nan 0.000 0.455 59 V N 1.963 121.981 119.914 0.174 0.000 2.295 59 V HA -0.175 3.998 4.120 0.089 0.000 0.246 59 V C 2.696 178.954 176.094 0.274 0.000 1.049 59 V CA 1.721 64.126 62.300 0.174 0.000 1.024 59 V CB -0.562 31.317 31.823 0.093 0.000 0.648 59 V HN 0.264 nan 8.190 nan 0.000 0.447 60 R N 1.251 121.986 120.500 0.392 0.000 2.096 60 R HA -0.061 4.333 4.340 0.089 0.000 0.235 60 R C 2.102 178.508 176.300 0.178 0.000 1.127 60 R CA 1.908 58.196 56.100 0.313 0.000 0.968 60 R CB -1.068 29.326 30.300 0.157 0.000 0.861 60 R HN 0.432 nan 8.270 nan 0.000 0.440 61 A N -0.383 122.527 122.820 0.149 0.000 2.019 61 A HA -0.149 4.225 4.320 0.089 0.000 0.219 61 A C 2.109 179.766 177.584 0.122 0.000 1.164 61 A CA 2.004 54.110 52.037 0.116 0.000 0.644 61 A CB -1.159 17.906 19.000 0.109 0.000 0.805 61 A HN 0.644 nan 8.150 nan 0.000 0.449 62 T N -4.469 110.169 114.554 0.139 0.000 3.035 62 T HA 0.321 4.725 4.350 0.089 0.000 0.268 62 T C 1.432 176.208 174.700 0.127 0.000 1.109 62 T CA 1.481 63.660 62.100 0.133 0.000 1.119 62 T CB -0.024 68.923 68.868 0.132 0.000 0.900 62 T HN 1.618 nan 8.240 nan 0.000 0.503 63 G N 0.632 109.515 108.800 0.137 0.000 2.260 63 G HA2 0.129 4.142 3.960 0.089 0.000 0.179 63 G HA3 0.129 4.142 3.960 0.089 0.000 0.179 63 G C 0.261 175.254 174.900 0.156 0.000 1.002 63 G CA -0.179 44.996 45.100 0.125 0.000 0.677 63 G HN 1.046 nan 8.290 nan 0.000 0.486 64 A N 0.552 123.494 122.820 0.205 0.000 2.511 64 A HA 0.520 4.893 4.320 0.089 0.000 0.242 64 A C 0.962 178.732 177.584 0.309 0.000 1.069 64 A CA 0.997 53.177 52.037 0.238 0.000 0.763 64 A CB 0.274 19.400 19.000 0.209 0.000 1.001 64 A HN 0.181 nan 8.150 nan 0.000 0.498 65 D N 0.557 121.106 120.400 0.249 0.000 2.389 65 D HA 0.225 4.918 4.640 0.089 0.000 0.206 65 D C 0.170 176.679 176.300 0.348 0.000 1.055 65 D CA 0.756 54.898 54.000 0.237 0.000 0.856 65 D CB 0.492 41.371 40.800 0.131 0.000 0.957 65 D HN 0.574 nan 8.370 nan 0.000 0.509 66 I N 0.520 121.287 120.570 0.327 0.000 2.828 66 I HA 0.272 4.495 4.170 0.089 0.000 0.295 66 I C -1.781 174.312 176.117 -0.041 0.000 1.459 66 I CA -0.934 60.520 61.300 0.257 0.000 1.015 66 I CB 2.236 40.298 38.000 0.103 0.000 1.345 66 I HN -0.231 nan 8.210 nan 0.000 0.449 67 I N 3.835 124.256 120.570 -0.247 0.000 3.067 67 I HA 0.578 4.801 4.170 0.089 0.000 0.312 67 I C -1.789 174.142 176.117 -0.309 0.000 1.073 67 I CA -0.999 60.043 61.300 -0.430 0.000 1.016 67 I CB 2.113 39.635 38.000 -0.796 0.000 1.227 67 I HN 0.622 nan 8.210 nan 0.000 0.456 68 L N 2.655 123.707 121.223 -0.285 0.000 2.287 68 L HA 0.706 5.100 4.340 0.089 0.000 0.287 68 L C 0.161 176.925 176.870 -0.176 0.000 1.022 68 L CA -0.262 54.454 54.840 -0.206 0.000 0.814 68 L CB 1.180 43.136 42.059 -0.172 0.000 1.217 68 L HN 0.903 nan 8.230 nan 0.000 0.420 69 G N 3.111 111.829 108.800 -0.137 0.000 2.339 69 G HA2 0.086 4.099 3.960 0.089 0.000 0.287 69 G HA3 0.086 4.099 3.960 0.089 0.000 0.287 69 G C -0.397 174.478 174.900 -0.042 0.000 1.163 69 G CA -0.492 44.547 45.100 -0.101 0.000 0.872 69 G HN 0.827 nan 8.290 nan 0.000 0.464 70 N N 2.624 121.310 118.700 -0.022 0.000 2.421 70 N HA 0.035 4.828 4.740 0.089 0.000 0.260 70 N C 1.473 177.034 175.510 0.084 0.000 1.173 70 N CA -0.372 52.700 53.050 0.036 0.000 0.960 70 N CB 0.456 38.964 38.487 0.035 0.000 1.273 70 N HN 0.375 nan 8.380 nan 0.000 0.497 71 T N 2.824 117.436 114.554 0.096 0.000 2.643 71 T HA -0.218 4.185 4.350 0.089 0.000 0.264 71 T C 1.436 176.238 174.700 0.170 0.000 1.045 71 T CA 1.093 63.262 62.100 0.115 0.000 1.155 71 T CB -0.495 68.444 68.868 0.117 0.000 0.863 71 T HN 0.602 nan 8.240 nan 0.000 0.420 72 Y N 1.864 122.207 120.300 0.071 0.000 2.030 72 Y HA -0.322 4.281 4.550 0.089 0.000 0.272 72 Y C 2.578 178.565 175.900 0.144 0.000 1.185 72 Y CA 1.986 60.132 58.100 0.077 0.000 1.120 72 Y CB -0.878 37.599 38.460 0.029 0.000 0.955 72 Y HN 0.392 nan 8.280 nan 0.000 0.495 73 H N 0.082 119.126 119.070 -0.045 0.000 2.389 73 H HA -0.105 4.506 4.556 0.092 0.000 0.299 73 H C 2.244 177.528 175.328 -0.072 0.000 1.081 73 H CA 1.967 57.960 56.048 -0.092 0.000 1.345 73 H CB -0.231 29.548 29.762 0.028 0.000 1.393 73 H HN 0.446 nan 8.280 nan 0.000 0.520 74 L N 0.753 122.068 121.223 0.153 0.000 2.141 74 L HA -0.175 4.218 4.340 0.089 0.000 0.209 74 L C 2.921 179.781 176.870 -0.016 0.000 1.094 74 L CA 1.171 56.064 54.840 0.089 0.000 0.763 74 L CB -0.382 41.718 42.059 0.069 0.000 0.908 74 L HN 0.335 nan 8.230 nan 0.000 0.437 75 M N -1.726 117.852 119.600 -0.037 0.000 2.374 75 M HA -0.098 4.436 4.480 0.089 0.000 0.264 75 M C 1.683 177.883 176.300 -0.166 0.000 1.067 75 M CA 1.650 56.904 55.300 -0.077 0.000 1.103 75 M CB -0.181 32.403 32.600 -0.027 0.000 1.402 75 M HN 0.145 nan 8.290 nan 0.000 0.444 76 L N -0.286 120.813 121.223 -0.206 0.000 2.327 76 L HA 0.161 4.554 4.340 0.089 0.000 0.192 76 L C 2.708 179.458 176.870 -0.201 0.000 1.158 76 L CA 0.362 55.050 54.840 -0.254 0.000 0.813 76 L CB -0.701 41.155 42.059 -0.338 0.000 1.021 76 L HN 0.177 nan 8.230 nan 0.000 0.481 77 R N 1.075 121.422 120.500 -0.255 0.000 2.171 77 R HA -0.171 4.222 4.340 0.089 0.000 0.226 77 R C -0.493 175.782 176.300 -0.042 0.000 1.113 77 R CA 2.486 58.501 56.100 -0.143 0.000 0.887 77 R CB -1.598 28.672 30.300 -0.051 0.000 0.830 77 R HN 0.245 nan 8.270 nan 0.000 0.432 78 P HA 0.191 nan 4.420 nan 0.000 0.217 78 P C -0.279 176.974 177.300 -0.077 0.000 1.154 78 P CA 1.414 64.501 63.100 -0.021 0.000 0.841 78 P CB 0.128 31.819 31.700 -0.015 0.000 0.790 79 G N -0.511 108.237 108.800 -0.087 0.000 2.911 79 G HA2 0.099 4.112 3.960 0.089 0.000 0.686 79 G HA3 0.099 4.112 3.960 0.089 0.000 0.686 79 G C 0.682 175.517 174.900 -0.109 0.000 1.136 79 G CA -0.264 44.778 45.100 -0.097 0.000 0.764 79 G HN 0.284 nan 8.290 nan 0.000 0.626 80 A N 1.322 124.090 122.820 -0.087 0.000 1.865 80 A HA 0.046 4.419 4.320 0.089 0.000 0.217 80 A C 2.149 179.677 177.584 -0.093 0.000 1.191 80 A CA 2.527 54.515 52.037 -0.082 0.000 0.623 80 A CB -0.458 18.513 19.000 -0.049 0.000 0.826 80 A HN 0.963 nan 8.150 nan 0.000 0.444 81 E N -0.636 119.520 120.200 -0.075 0.000 2.085 81 E HA -0.196 4.207 4.350 0.089 0.000 0.194 81 E C 2.161 178.706 176.600 -0.092 0.000 0.994 81 E CA 1.520 57.880 56.400 -0.068 0.000 0.801 81 E CB -0.262 29.409 29.700 -0.048 0.000 0.743 81 E HN 0.635 nan 8.360 nan 0.000 0.453 82 R N 0.324 120.758 120.500 -0.111 0.000 2.081 82 R HA -0.091 4.303 4.340 0.089 0.000 0.235 82 R C 2.218 178.388 176.300 -0.216 0.000 1.131 82 R CA 1.371 57.388 56.100 -0.138 0.000 0.960 82 R CB -0.316 29.903 30.300 -0.136 0.000 0.856 82 R HN 0.187 nan 8.270 nan 0.000 0.436 83 I N 0.802 121.201 120.570 -0.285 0.000 2.226 83 I HA -0.252 3.972 4.170 0.089 0.000 0.245 83 I C 2.553 178.537 176.117 -0.223 0.000 1.100 83 I CA 1.269 62.333 61.300 -0.394 0.000 1.374 83 I CB -0.400 37.380 38.000 -0.367 0.000 1.057 83 I HN 0.341 nan 8.210 nan 0.000 0.413 84 A N 0.744 123.472 122.820 -0.153 0.000 1.877 84 A HA -0.224 4.149 4.320 0.089 0.000 0.216 84 A C 2.328 179.863 177.584 -0.082 0.000 1.186 84 A CA 1.581 53.552 52.037 -0.110 0.000 0.620 84 A CB -0.459 18.480 19.000 -0.102 0.000 0.822 84 A HN 0.292 nan 8.150 nan 0.000 0.443 85 K N -0.872 119.479 120.400 -0.081 0.000 2.103 85 K HA -0.103 4.271 4.320 0.089 0.000 0.207 85 K C 1.266 177.841 176.600 -0.043 0.000 1.048 85 K CA 1.127 57.382 56.287 -0.054 0.000 0.930 85 K CB -0.266 32.203 32.500 -0.052 0.000 0.716 85 K HN 0.296 nan 8.250 nan 0.000 0.444 86 L N -0.510 120.672 121.223 -0.069 0.000 2.610 86 L HA 0.042 4.436 4.340 0.089 0.000 0.232 86 L C 1.347 178.228 176.870 0.017 0.000 1.149 86 L CA 1.357 56.182 54.840 -0.024 0.000 0.872 86 L CB -0.345 41.676 42.059 -0.063 0.000 0.992 86 L HN 0.496 nan 8.230 nan 0.000 0.447 87 G N -2.034 106.762 108.800 -0.007 0.000 2.184 87 G HA2 0.113 4.126 3.960 0.089 0.000 0.206 87 G HA3 0.113 4.126 3.960 0.089 0.000 0.206 87 G C 0.671 175.591 174.900 0.033 0.000 0.995 87 G CA -0.203 44.909 45.100 0.021 0.000 0.651 87 G HN 0.885 nan 8.290 nan 0.000 0.511 88 G N -1.636 107.165 108.800 0.000 0.000 2.662 88 G HA2 0.187 4.201 3.960 0.089 0.000 0.686 88 G HA3 0.187 4.201 3.960 0.089 0.000 0.686 88 G C 0.450 175.404 174.900 0.091 0.000 1.271 88 G CA -0.067 45.048 45.100 0.025 0.000 0.816 88 G HN 1.462 nan 8.290 nan 0.000 0.608 89 L N 0.524 121.789 121.223 0.070 0.000 2.042 89 L HA 0.038 4.432 4.340 0.089 0.000 0.210 89 L C 2.586 179.525 176.870 0.116 0.000 1.076 89 L CA 3.183 58.075 54.840 0.087 0.000 0.749 89 L CB -1.013 41.024 42.059 -0.037 0.000 0.893 89 L HN 0.766 nan 8.230 nan 0.000 0.432 90 H N -1.832 117.329 119.070 0.153 0.000 2.319 90 H HA -0.150 4.459 4.556 0.088 0.000 0.299 90 H C 2.541 177.961 175.328 0.153 0.000 1.092 90 H CA 1.974 58.125 56.048 0.173 0.000 1.302 90 H CB -0.413 29.422 29.762 0.123 0.000 1.373 90 H HN 0.413 nan 8.280 nan 0.000 0.497 91 S N -0.514 115.343 115.700 0.261 0.000 2.371 91 S HA -0.156 4.367 4.470 0.089 0.000 0.224 91 S C 2.018 176.743 174.600 0.209 0.000 1.029 91 S CA 0.780 59.092 58.200 0.188 0.000 0.978 91 S CB -0.448 62.840 63.200 0.148 0.000 0.833 91 S HN 0.342 nan 8.310 nan 0.000 0.466 92 F N 3.275 123.258 119.950 0.056 0.000 2.069 92 F HA -0.058 4.528 4.527 0.097 0.000 0.298 92 F C 2.171 177.993 175.800 0.037 0.000 1.113 92 F CA 2.214 60.235 58.000 0.034 0.000 1.214 92 F CB -0.522 38.489 39.000 0.018 0.000 0.978 92 F HN 0.392 nan 8.300 nan 0.000 0.474 93 M N -1.669 117.957 119.600 0.043 0.000 2.509 93 M HA 0.415 4.948 4.480 0.089 0.000 0.250 93 M C 1.298 177.614 176.300 0.027 0.000 1.132 93 M CA 0.989 56.247 55.300 -0.070 0.000 1.080 93 M CB 0.103 32.696 32.600 -0.011 0.000 1.408 93 M HN 0.213 nan 8.290 nan 0.000 0.484 94 G N 1.339 110.199 108.800 0.099 0.000 2.165 94 G HA2 -0.228 3.785 3.960 0.089 0.000 0.226 94 G HA3 -0.228 3.785 3.960 0.089 0.000 0.226 94 G C -0.817 174.210 174.900 0.213 0.000 1.035 94 G CA 0.042 45.213 45.100 0.119 0.000 0.744 94 G HN 0.737 nan 8.290 nan 0.000 0.501 95 W N 1.857 123.184 121.300 0.045 0.000 2.424 95 W HA 0.499 5.202 4.660 0.071 0.000 0.318 95 W C 0.037 176.656 176.519 0.167 0.000 1.016 95 W CA -0.142 57.241 57.345 0.063 0.000 1.268 95 W CB 1.255 30.725 29.460 0.016 0.000 1.297 95 W HN 0.286 nan 8.180 nan 0.000 0.428 96 D N 3.347 123.612 120.400 -0.224 0.000 2.340 96 D HA 0.094 4.787 4.640 0.089 0.000 0.217 96 D C 0.410 176.567 176.300 -0.239 0.000 1.081 96 D CA 0.121 54.045 54.000 -0.127 0.000 0.842 96 D CB 0.379 41.095 40.800 -0.141 0.000 0.934 96 D HN 0.176 nan 8.370 nan 0.000 0.511 97 R N 0.076 120.230 120.500 -0.578 0.000 2.602 97 R HA 0.504 4.897 4.340 0.089 0.000 0.237 97 R C -2.451 174.030 176.300 0.303 0.000 1.219 97 R CA -2.108 53.830 56.100 -0.270 0.000 1.121 97 R CB 0.109 30.101 30.300 -0.513 0.000 1.408 97 R HN -0.047 nan 8.270 nan 0.000 0.559 98 P HA 0.009 nan 4.420 nan 0.000 0.267 98 P C -0.813 176.742 177.300 0.425 0.000 1.200 98 P CA 0.782 64.087 63.100 0.341 0.000 0.772 98 P CB 0.424 32.238 31.700 0.190 0.000 0.855 99 I N 2.684 123.429 120.570 0.292 0.000 2.499 99 I HA 0.338 4.561 4.170 0.089 0.000 0.288 99 I C -0.399 175.713 176.117 -0.009 0.000 1.048 99 I CA -0.875 60.470 61.300 0.076 0.000 1.062 99 I CB 1.903 39.868 38.000 -0.058 0.000 1.238 99 I HN 0.179 nan 8.210 nan 0.000 0.426 100 L N 6.585 127.743 121.223 -0.107 0.000 2.309 100 L HA 0.638 5.031 4.340 0.089 0.000 0.282 100 L C -0.164 176.636 176.870 -0.117 0.000 1.036 100 L CA -0.055 54.686 54.840 -0.165 0.000 0.806 100 L CB 1.616 43.493 42.059 -0.303 0.000 1.220 100 L HN 0.705 nan 8.230 nan 0.000 0.429 101 T N -0.234 114.275 114.554 -0.075 0.000 2.829 101 T HA 0.377 4.781 4.350 0.089 0.000 0.280 101 T C -0.447 174.253 174.700 0.001 0.000 0.999 101 T CA -0.887 61.197 62.100 -0.026 0.000 0.983 101 T CB 1.721 70.595 68.868 0.009 0.000 0.968 101 T HN 0.514 nan 8.240 nan 0.000 0.446 102 D N 0.967 121.380 120.400 0.022 0.000 2.383 102 D HA 0.243 4.936 4.640 0.089 0.000 0.248 102 D C 1.441 177.784 176.300 0.072 0.000 1.170 102 D CA -0.506 53.517 54.000 0.037 0.000 0.977 102 D CB 1.404 42.219 40.800 0.026 0.000 1.120 102 D HN 0.589 nan 8.370 nan 0.000 0.481 103 S N 0.125 115.877 115.700 0.086 0.000 2.561 103 S HA 0.191 4.715 4.470 0.089 0.000 0.225 103 S C 1.685 176.427 174.600 0.236 0.000 0.977 103 S CA 0.557 58.866 58.200 0.181 0.000 0.926 103 S CB 0.000 63.337 63.200 0.227 0.000 0.769 103 S HN 0.858 nan 8.310 nan 0.000 0.533 104 G N 1.169 110.055 108.800 0.144 0.000 2.417 104 G HA2 -0.321 3.692 3.960 0.089 0.000 0.233 104 G HA3 -0.321 3.692 3.960 0.089 0.000 0.233 104 G C 1.164 176.084 174.900 0.034 0.000 1.103 104 G CA 0.213 45.400 45.100 0.144 0.000 0.647 104 G HN 0.940 nan 8.290 nan 0.000 0.512 105 G N -0.113 108.735 108.800 0.080 0.000 2.476 105 G HA2 -0.174 3.839 3.960 0.089 0.000 0.218 105 G HA3 -0.174 3.839 3.960 0.089 0.000 0.218 105 G C 1.435 176.216 174.900 -0.199 0.000 1.164 105 G CA 1.909 46.925 45.100 -0.139 0.000 0.768 105 G HN 0.641 nan 8.290 nan 0.000 0.560 106 Y N 1.118 121.249 120.300 -0.282 0.000 2.081 106 Y HA -0.224 4.380 4.550 0.089 0.000 0.280 106 Y C 3.260 178.996 175.900 -0.272 0.000 1.163 106 Y CA 2.396 60.355 58.100 -0.234 0.000 1.135 106 Y CB -0.411 37.937 38.460 -0.187 0.000 0.970 106 Y HN 0.287 nan 8.280 nan 0.000 0.498 107 Q N -1.012 118.671 119.800 -0.195 0.000 2.096 107 Q HA -0.198 4.196 4.340 0.089 0.000 0.204 107 Q C 2.308 177.861 176.000 -0.744 0.000 0.982 107 Q CA 2.155 57.701 55.803 -0.428 0.000 0.850 107 Q CB -0.418 28.052 28.738 -0.446 0.000 0.901 107 Q HN 0.349 nan 8.270 nan 0.000 0.422 108 V N 0.778 120.171 119.914 -0.868 0.000 2.282 108 V HA -0.280 3.894 4.120 0.089 0.000 0.249 108 V C 1.653 177.462 176.094 -0.475 0.000 1.057 108 V CA 1.693 63.471 62.300 -0.869 0.000 1.032 108 V CB -0.449 30.873 31.823 -0.835 0.000 0.645 108 V HN 0.486 nan 8.190 nan 0.000 0.447 109 M N -0.497 118.875 119.600 -0.380 0.000 3.168 109 M HA 0.095 4.629 4.480 0.089 0.000 0.202 109 M C 0.729 176.852 176.300 -0.296 0.000 1.310 109 M CA 0.240 55.372 55.300 -0.281 0.000 1.302 109 M CB -0.196 32.230 32.600 -0.289 0.000 1.484 109 M HN 0.331 nan 8.290 nan 0.000 0.434 110 S N -1.387 114.142 115.700 -0.285 0.000 5.830 110 S HA 0.279 4.803 4.470 0.089 0.000 0.119 110 S C 0.002 174.500 174.600 -0.170 0.000 1.116 110 S CA -0.489 57.579 58.200 -0.220 0.000 1.371 110 S CB 0.308 63.366 63.200 -0.237 0.000 2.079 110 S HN 0.190 nan 8.310 nan 0.000 0.649 116 K N 1.895 122.378 120.400 0.138 0.000 2.263 116 K HA 0.445 4.818 4.320 0.089 0.000 0.272 116 K C -0.584 176.105 176.600 0.148 0.000 1.033 116 K CA -0.483 55.875 56.287 0.117 0.000 0.884 116 K CB 0.891 33.449 32.500 0.097 0.000 1.107 116 K HN 0.663 nan 8.250 nan 0.000 0.460 117 Q N 2.051 121.936 119.800 0.141 0.000 2.316 117 Q HA 0.306 4.700 4.340 0.089 0.000 0.264 117 Q C -0.833 175.277 176.000 0.182 0.000 0.987 117 Q CA -0.711 55.205 55.803 0.189 0.000 0.852 117 Q CB 2.103 30.946 28.738 0.174 0.000 1.287 117 Q HN 0.780 nan 8.270 nan 0.000 0.448 118 S N 0.118 115.965 115.700 0.245 0.000 2.732 118 S HA 0.267 4.790 4.470 0.089 0.000 0.293 118 S C 0.466 175.273 174.600 0.345 0.000 1.159 118 S CA -0.736 57.595 58.200 0.218 0.000 0.847 118 S CB 1.418 64.715 63.200 0.162 0.000 1.169 118 S HN 0.638 nan 8.310 nan 0.000 0.501 119 E N 0.190 120.555 120.200 0.275 0.000 2.333 119 E HA -0.034 4.369 4.350 0.089 0.000 0.198 119 E C 1.273 178.178 176.600 0.507 0.000 1.007 119 E CA 1.315 57.933 56.400 0.363 0.000 0.845 119 E CB -0.108 29.717 29.700 0.208 0.000 0.766 119 E HN 0.623 nan 8.360 nan 0.000 0.507 120 E N -1.101 119.286 120.200 0.312 0.000 2.400 120 E HA 0.274 4.677 4.350 0.089 0.000 0.195 120 E C 0.389 176.986 176.600 -0.004 0.000 1.012 120 E CA 0.612 57.103 56.400 0.153 0.000 0.875 120 E CB 0.853 30.601 29.700 0.081 0.000 0.859 120 E HN 0.286 nan 8.360 nan 0.000 0.498 121 G N -1.343 107.527 108.800 0.117 0.000 2.403 121 G HA2 0.144 4.157 3.960 0.089 0.000 0.223 121 G HA3 0.144 4.157 3.960 0.089 0.000 0.223 121 G C -1.660 173.367 174.900 0.212 0.000 1.287 121 G CA -0.265 44.797 45.100 -0.063 0.000 0.982 121 G HN 0.259 nan 8.290 nan 0.000 0.471 122 V N 0.074 120.107 119.914 0.199 0.000 2.760 122 V HA 0.817 4.990 4.120 0.089 0.000 0.309 122 V C -0.704 175.589 176.094 0.332 0.000 1.077 122 V CA 0.130 62.601 62.300 0.284 0.000 0.910 122 V CB 1.960 33.970 31.823 0.312 0.000 1.008 122 V HN 1.146 nan 8.190 nan 0.000 0.424 123 T N 7.767 122.500 114.554 0.299 0.000 2.823 123 T HA 0.825 5.229 4.350 0.089 0.000 0.279 123 T C -0.876 174.047 174.700 0.372 0.000 0.998 123 T CA -0.057 62.201 62.100 0.263 0.000 0.994 123 T CB 0.919 69.860 68.868 0.121 0.000 0.960 123 T HN 0.831 nan 8.240 nan 0.000 0.448 124 F N -0.302 119.718 119.950 0.117 0.000 2.745 124 F HA 0.746 5.326 4.527 0.089 0.000 0.316 124 F C -1.309 174.568 175.800 0.127 0.000 1.155 124 F CA -1.594 56.482 58.000 0.126 0.000 0.937 124 F CB 1.299 40.398 39.000 0.166 0.000 1.361 124 F HN 0.177 nan 8.300 nan 0.000 0.472 125 K N 1.272 121.792 120.400 0.200 0.000 2.274 125 K HA 0.453 4.826 4.320 0.089 0.000 0.262 125 K C -0.443 176.313 176.600 0.260 0.000 0.961 125 K CA -0.937 55.394 56.287 0.075 0.000 0.833 125 K CB 1.896 34.435 32.500 0.065 0.000 1.102 125 K HN 0.796 nan 8.250 nan 0.000 0.436 126 S N 2.477 118.288 115.700 0.185 0.000 2.593 126 S HA -0.097 4.427 4.470 0.089 0.000 0.300 126 S C 1.280 176.002 174.600 0.203 0.000 1.267 126 S CA -0.327 58.029 58.200 0.260 0.000 1.065 126 S CB 0.205 63.468 63.200 0.106 0.000 0.807 126 S HN 0.739 nan 8.310 nan 0.000 0.499 127 H N 4.855 124.028 119.070 0.171 0.000 2.556 127 H HA 0.151 4.760 4.556 0.088 0.000 0.268 127 H C 1.096 176.458 175.328 0.057 0.000 0.996 127 H CA 0.396 56.522 56.048 0.130 0.000 1.157 127 H CB -0.227 29.642 29.762 0.179 0.000 1.355 127 H HN 0.576 nan 8.280 nan 0.000 0.597 128 L N 0.495 121.501 121.223 -0.362 0.000 2.356 128 L HA 0.061 4.454 4.340 0.089 0.000 0.193 128 L C 1.061 177.855 176.870 -0.125 0.000 1.087 128 L CA 1.172 55.832 54.840 -0.300 0.000 0.817 128 L CB 0.089 41.908 42.059 -0.399 0.000 1.035 128 L HN 0.254 nan 8.230 nan 0.000 0.482 129 D N -1.565 118.777 120.400 -0.096 0.000 2.513 129 D HA 0.192 4.885 4.640 0.089 0.000 0.222 129 D C 1.212 177.490 176.300 -0.037 0.000 1.210 129 D CA 0.403 54.370 54.000 -0.055 0.000 0.825 129 D CB 0.735 41.502 40.800 -0.055 0.000 1.037 129 D HN 0.247 nan 8.370 nan 0.000 0.506 130 G N 0.784 109.574 108.800 -0.017 0.000 2.189 130 G HA2 -0.346 3.668 3.960 0.089 0.000 0.267 130 G HA3 -0.346 3.668 3.960 0.089 0.000 0.267 130 G C 0.575 175.440 174.900 -0.058 0.000 0.975 130 G CA 0.562 45.657 45.100 -0.008 0.000 0.644 130 G HN 0.886 nan 8.290 nan 0.000 0.537 131 S N -0.618 115.025 115.700 -0.096 0.000 2.566 131 S HA 0.390 4.914 4.470 0.089 0.000 0.280 131 S C 0.493 174.857 174.600 -0.393 0.000 1.343 131 S CA 0.319 58.380 58.200 -0.232 0.000 1.036 131 S CB 1.529 64.582 63.200 -0.244 0.000 0.866 131 S HN 0.794 nan 8.310 nan 0.000 0.526 132 R N 1.455 121.657 120.500 -0.498 0.000 2.404 132 R HA 0.380 4.774 4.340 0.089 0.000 0.291 132 R C -0.892 174.899 176.300 -0.848 0.000 1.025 132 R CA -0.414 55.385 56.100 -0.502 0.000 0.991 132 R CB 0.407 30.538 30.300 -0.281 0.000 1.053 132 R HN 0.835 nan 8.270 nan 0.000 0.479 133 H N 3.121 121.860 119.070 -0.550 0.000 2.996 133 H HA 0.240 4.849 4.556 0.090 0.000 0.368 133 H C -1.192 173.889 175.328 -0.412 0.000 1.185 133 H CA -0.802 54.902 56.048 -0.574 0.000 1.160 133 H CB 1.938 31.187 29.762 -0.855 0.000 1.820 133 H HN 0.487 nan 8.280 nan 0.000 0.547 134 M N 3.009 122.619 119.600 0.016 0.000 2.294 134 M HA 0.449 4.982 4.480 0.089 0.000 0.335 134 M C -2.024 174.371 176.300 0.158 0.000 1.079 134 M CA -0.803 54.558 55.300 0.102 0.000 0.982 134 M CB 1.031 33.650 32.600 0.032 0.000 1.651 134 M HN 0.357 nan 8.290 nan 0.000 0.437 135 L N 5.077 126.415 121.223 0.192 0.000 2.404 135 L HA 0.821 5.215 4.340 0.089 0.000 0.272 135 L C -1.024 175.625 176.870 -0.368 0.000 0.980 135 L CA 0.286 55.135 54.840 0.013 0.000 0.836 135 L CB 1.704 43.901 42.059 0.231 0.000 1.238 135 L HN 0.973 nan 8.230 nan 0.000 0.408 136 S N 3.755 119.093 115.700 -0.605 0.000 2.715 136 S HA 0.738 5.261 4.470 0.089 0.000 0.307 136 S C -2.365 171.512 174.600 -1.206 0.000 1.119 136 S CA -1.396 56.283 58.200 -0.867 0.000 0.937 136 S CB 1.624 64.561 63.200 -0.439 0.000 1.150 136 S HN 0.414 nan 8.310 nan 0.000 0.521 137 P HA -0.058 nan 4.420 nan 0.000 0.215 137 P C 0.918 178.034 177.300 -0.307 0.000 1.153 137 P CA 1.327 64.083 63.100 -0.573 0.000 0.853 137 P CB -0.006 31.525 31.700 -0.281 0.000 0.788 138 E N -0.938 119.108 120.200 -0.256 0.000 2.077 138 E HA -0.191 4.212 4.350 0.089 0.000 0.193 138 E C 2.130 178.650 176.600 -0.133 0.000 0.989 138 E CA 1.050 57.367 56.400 -0.138 0.000 0.800 138 E CB -0.573 29.062 29.700 -0.109 0.000 0.746 138 E HN 0.005 nan 8.360 nan 0.000 0.452 139 R N 0.291 120.672 120.500 -0.198 0.000 2.115 139 R HA 0.036 4.429 4.340 0.089 0.000 0.226 139 R C 2.210 178.441 176.300 -0.115 0.000 1.100 139 R CA 1.522 57.537 56.100 -0.141 0.000 0.980 139 R CB -0.759 29.452 30.300 -0.149 0.000 0.875 139 R HN 0.139 nan 8.270 nan 0.000 0.445 140 S N -0.254 115.329 115.700 -0.194 0.000 2.368 140 S HA -0.015 4.508 4.470 0.089 0.000 0.224 140 S C 1.818 176.441 174.600 0.040 0.000 1.029 140 S CA 1.108 59.274 58.200 -0.057 0.000 0.988 140 S CB -0.187 63.001 63.200 -0.020 0.000 0.838 140 S HN 0.309 nan 8.310 nan 0.000 0.462 141 I N 1.995 122.589 120.570 0.038 0.000 2.226 141 I HA -0.124 4.099 4.170 0.089 0.000 0.245 141 I C 2.584 178.759 176.117 0.097 0.000 1.100 141 I CA 1.571 62.937 61.300 0.110 0.000 1.374 141 I CB -1.547 36.527 38.000 0.123 0.000 1.057 141 I HN 0.562 nan 8.210 nan 0.000 0.413 142 E N 1.375 121.602 120.200 0.046 0.000 2.051 142 E HA -0.209 4.195 4.350 0.089 0.000 0.192 142 E C 2.411 179.067 176.600 0.094 0.000 0.991 142 E CA 1.228 57.667 56.400 0.064 0.000 0.799 142 E CB -0.017 29.693 29.700 0.016 0.000 0.748 142 E HN 0.432 nan 8.360 nan 0.000 0.449 143 I N 0.883 121.484 120.570 0.052 0.000 2.179 143 I HA -0.309 3.915 4.170 0.089 0.000 0.242 143 I C 2.590 178.736 176.117 0.049 0.000 1.088 143 I CA 1.371 62.694 61.300 0.038 0.000 1.357 143 I CB -0.333 37.686 38.000 0.032 0.000 1.051 143 I HN 0.230 nan 8.210 nan 0.000 0.409 144 Q N -0.513 119.336 119.800 0.082 0.000 2.170 144 Q HA -0.272 4.121 4.340 0.089 0.000 0.203 144 Q C 2.071 178.126 176.000 0.092 0.000 0.976 144 Q CA 1.662 57.518 55.803 0.087 0.000 0.858 144 Q CB -0.313 28.496 28.738 0.119 0.000 0.907 144 Q HN 0.591 nan 8.270 nan 0.000 0.433 145 H N 0.740 119.825 119.070 0.024 0.000 2.333 145 H HA -0.029 4.581 4.556 0.090 0.000 0.302 145 H C 1.771 177.099 175.328 -0.001 0.000 1.075 145 H CA 1.300 57.347 56.048 -0.001 0.000 1.348 145 H CB -0.152 29.587 29.762 -0.039 0.000 1.393 145 H HN 0.105 nan 8.280 nan 0.000 0.509 146 L N -0.015 121.112 121.223 -0.160 0.000 2.131 146 L HA -0.153 4.240 4.340 0.089 0.000 0.210 146 L C 2.294 179.068 176.870 -0.161 0.000 1.092 146 L CA 0.955 55.676 54.840 -0.199 0.000 0.759 146 L CB -0.315 41.704 42.059 -0.068 0.000 0.903 146 L HN 0.340 nan 8.230 nan 0.000 0.435 147 L N -0.556 120.612 121.223 -0.092 0.000 2.376 147 L HA 0.034 4.427 4.340 0.089 0.000 0.219 147 L C 1.477 178.331 176.870 -0.025 0.000 1.133 147 L CA 0.685 55.490 54.840 -0.057 0.000 0.816 147 L CB -0.596 41.448 42.059 -0.026 0.000 0.933 147 L HN 0.509 nan 8.230 nan 0.000 0.449 148 G N 0.338 109.110 108.800 -0.047 0.000 2.149 148 G HA2 -0.285 3.729 3.960 0.089 0.000 0.235 148 G HA3 -0.285 3.729 3.960 0.089 0.000 0.235 148 G C 0.349 175.349 174.900 0.166 0.000 1.018 148 G CA 0.388 45.510 45.100 0.037 0.000 0.728 148 G HN 0.332 nan 8.290 nan 0.000 0.508 149 S N -0.459 115.308 115.700 0.110 0.000 2.558 149 S HA 0.266 4.789 4.470 0.089 0.000 0.288 149 S C 1.416 176.117 174.600 0.168 0.000 1.318 149 S CA 0.728 59.005 58.200 0.129 0.000 1.056 149 S CB 0.464 63.712 63.200 0.080 0.000 0.853 149 S HN 0.294 nan 8.310 nan 0.000 0.505 150 D N 2.996 123.501 120.400 0.175 0.000 2.201 150 D HA 0.135 4.828 4.640 0.089 0.000 0.209 150 D C 0.239 176.599 176.300 0.101 0.000 0.961 150 D CA 0.986 55.079 54.000 0.155 0.000 0.861 150 D CB 0.195 41.098 40.800 0.171 0.000 0.997 150 D HN 0.505 nan 8.370 nan 0.000 0.486 151 I N 2.113 122.680 120.570 -0.005 0.000 2.382 151 I HA 0.148 4.371 4.170 0.089 0.000 0.285 151 I C -0.601 175.427 176.117 -0.147 0.000 1.007 151 I CA -0.568 60.626 61.300 -0.177 0.000 1.142 151 I CB 2.393 40.113 38.000 -0.468 0.000 1.289 151 I HN -0.355 nan 8.210 nan 0.000 0.453 152 V N 6.764 126.653 119.914 -0.041 0.000 2.439 152 V HA 0.373 4.547 4.120 0.089 0.000 0.282 152 V C 0.420 176.507 176.094 -0.012 0.000 1.039 152 V CA -0.573 61.753 62.300 0.043 0.000 0.913 152 V CB 1.467 33.439 31.823 0.248 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.460 153 M N 3.645 123.254 119.600 0.015 0.000 2.277 153 M HA 0.516 5.050 4.480 0.089 0.000 0.350 153 M C 0.377 176.717 176.300 0.066 0.000 1.180 153 M CA -0.454 54.862 55.300 0.026 0.000 1.103 153 M CB 1.112 33.729 32.600 0.030 0.000 1.577 153 M HN 0.735 nan 8.290 nan 0.000 0.459 154 A N 2.782 125.617 122.820 0.024 0.000 2.425 154 A HA 0.299 4.672 4.320 0.089 0.000 0.242 154 A C -0.545 177.130 177.584 0.153 0.000 1.077 154 A CA -0.283 51.809 52.037 0.091 0.000 0.781 154 A CB -0.008 18.984 19.000 -0.014 0.000 1.020 154 A HN 0.728 nan 8.150 nan 0.000 0.494 155 F N 2.655 122.652 119.950 0.078 0.000 2.444 155 F HA 0.359 4.939 4.527 0.088 0.000 0.360 155 F C 0.167 176.119 175.800 0.254 0.000 1.106 155 F CA -0.292 57.761 58.000 0.088 0.000 1.170 155 F CB 0.446 39.425 39.000 -0.034 0.000 1.113 155 F HN 0.718 nan 8.300 nan 0.000 0.521 156 D N 3.958 124.255 120.400 -0.171 0.000 2.497 156 D HA 0.253 4.947 4.640 0.089 0.000 0.243 156 D C -1.346 174.954 176.300 -0.000 0.000 1.039 156 D CA -0.797 53.229 54.000 0.043 0.000 1.052 156 D CB 1.415 42.205 40.800 -0.018 0.000 1.344 156 D HN 0.602 nan 8.370 nan 0.000 0.553 157 E N -0.605 119.631 120.200 0.061 0.000 2.183 157 E HA 0.382 4.785 4.350 0.089 0.000 0.271 157 E C -0.971 175.664 176.600 0.058 0.000 0.919 157 E CA -0.973 55.445 56.400 0.030 0.000 0.781 157 E CB 1.680 31.274 29.700 -0.175 0.000 1.140 157 E HN 0.550 nan 8.360 nan 0.000 0.402 158 C N 3.911 123.201 119.300 -0.017 0.000 2.632 158 C HA 0.284 4.797 4.460 0.089 0.000 0.415 158 C C 0.092 175.054 174.990 -0.046 0.000 1.332 158 C CA 0.065 59.008 59.018 -0.125 0.000 1.874 158 C CB -0.751 26.579 27.740 -0.683 0.000 2.596 158 C HN 0.660 nan 8.230 nan 0.000 0.590 159 T N 8.793 123.381 114.554 0.056 0.000 2.801 159 T HA 0.363 4.766 4.350 0.089 0.000 0.306 159 T C -2.209 172.530 174.700 0.064 0.000 1.020 159 T CA -0.285 61.846 62.100 0.052 0.000 0.948 159 T CB 0.966 69.886 68.868 0.087 0.000 0.962 159 T HN 0.647 nan 8.240 nan 0.000 0.465 160 P HA 0.092 nan 4.420 nan 0.000 0.267 160 P C -1.280 176.098 177.300 0.129 0.000 1.201 160 P CA -0.245 62.883 63.100 0.046 0.000 0.775 160 P CB 0.333 32.038 31.700 0.009 0.000 0.854 161 Y N 2.599 122.897 120.300 -0.004 0.000 2.373 161 Y HA 0.434 5.038 4.550 0.090 0.000 0.336 161 Y C -2.169 173.731 175.900 0.000 0.000 0.979 161 Y CA -2.347 55.754 58.100 0.001 0.000 1.080 161 Y CB 0.885 39.341 38.460 -0.007 0.000 1.190 161 Y HN 0.367 nan 8.280 nan 0.000 0.446 162 P HA 0.595 nan 4.420 nan 0.000 0.272 162 P C -1.656 175.548 177.300 -0.160 0.000 1.240 162 P CA -0.466 62.209 63.100 -0.708 0.000 0.791 162 P CB 1.345 32.700 31.700 -0.574 0.000 0.978 163 A N 0.589 123.417 122.820 0.013 0.000 2.427 163 A HA 0.578 4.951 4.320 0.089 0.000 0.298 163 A C 0.212 177.949 177.584 0.256 0.000 1.036 163 A CA -0.539 51.578 52.037 0.134 0.000 0.701 163 A CB 1.001 20.117 19.000 0.192 0.000 1.250 163 A HN 0.693 nan 8.150 nan 0.000 0.412 164 T N 0.683 115.311 114.554 0.124 0.000 2.860 164 T HA 0.398 4.801 4.350 0.089 0.000 0.299 164 T C -1.774 172.872 174.700 -0.090 0.000 1.045 164 T CA -0.961 61.166 62.100 0.046 0.000 1.071 164 T CB 0.550 69.406 68.868 -0.021 0.000 0.985 164 T HN 0.251 nan 8.240 nan 0.000 0.537 165 P HA -0.172 nan 4.420 nan 0.000 0.215 165 P C 2.055 179.178 177.300 -0.296 0.000 1.157 165 P CA 1.766 64.448 63.100 -0.697 0.000 0.874 165 P CB -0.144 31.162 31.700 -0.657 0.000 0.790 166 S N -0.847 114.745 115.700 -0.180 0.000 2.368 166 S HA -0.152 4.371 4.470 0.089 0.000 0.224 166 S C 2.136 176.697 174.600 -0.065 0.000 1.029 166 S CA 0.857 58.993 58.200 -0.107 0.000 0.988 166 S CB -0.951 62.200 63.200 -0.082 0.000 0.838 166 S HN -0.008 nan 8.310 nan 0.000 0.462 167 R N 1.132 121.606 120.500 -0.043 0.000 2.092 167 R HA 0.084 4.478 4.340 0.089 0.000 0.231 167 R C 2.567 178.874 176.300 0.012 0.000 1.119 167 R CA 1.173 57.265 56.100 -0.013 0.000 0.970 167 R CB -0.636 29.667 30.300 0.005 0.000 0.864 167 R HN 0.576 nan 8.270 nan 0.000 0.440 168 A N 0.339 123.190 122.820 0.051 0.000 1.929 168 A HA -0.033 4.340 4.320 0.089 0.000 0.216 168 A C 2.224 179.843 177.584 0.058 0.000 1.176 168 A CA 1.428 53.537 52.037 0.121 0.000 0.628 168 A CB -0.454 18.749 19.000 0.339 0.000 0.816 168 A HN 0.453 nan 8.150 nan 0.000 0.444 169 A N -0.504 122.315 122.820 -0.001 0.000 1.873 169 A HA -0.035 4.339 4.320 0.089 0.000 0.215 169 A C 2.449 180.013 177.584 -0.033 0.000 1.186 169 A CA 1.965 53.989 52.037 -0.020 0.000 0.616 169 A CB -0.885 18.081 19.000 -0.055 0.000 0.823 169 A HN 0.426 nan 8.150 nan 0.000 0.442 170 S N -0.392 115.281 115.700 -0.044 0.000 2.353 170 S HA -0.164 4.359 4.470 0.089 0.000 0.222 170 S C 2.363 176.907 174.600 -0.092 0.000 1.035 170 S CA 1.590 59.752 58.200 -0.062 0.000 1.025 170 S CB -0.435 62.731 63.200 -0.056 0.000 0.902 170 S HN 0.664 nan 8.310 nan 0.000 0.440 171 S N 1.008 116.660 115.700 -0.081 0.000 2.368 171 S HA -0.083 4.441 4.470 0.089 0.000 0.225 171 S C 1.967 176.492 174.600 -0.125 0.000 1.030 171 S CA 1.235 59.364 58.200 -0.118 0.000 0.999 171 S CB -0.375 62.787 63.200 -0.063 0.000 0.844 171 S HN 0.423 nan 8.310 nan 0.000 0.459 172 M N 1.319 120.883 119.600 -0.059 0.000 2.117 172 M HA -0.074 4.460 4.480 0.089 0.000 0.262 172 M C 1.708 177.971 176.300 -0.062 0.000 1.065 172 M CA 1.806 57.082 55.300 -0.040 0.000 1.114 172 M CB -1.007 31.598 32.600 0.008 0.000 1.361 172 M HN 0.390 nan 8.290 nan 0.000 0.408 173 E N -0.316 119.843 120.200 -0.069 0.000 2.106 173 E HA -0.226 4.178 4.350 0.089 0.000 0.192 173 E C 2.141 178.670 176.600 -0.119 0.000 0.984 173 E CA 1.271 57.631 56.400 -0.066 0.000 0.806 173 E CB -0.273 29.394 29.700 -0.055 0.000 0.750 173 E HN 0.544 nan 8.360 nan 0.000 0.458 174 R N 0.753 121.121 120.500 -0.220 0.000 2.075 174 R HA -0.075 4.318 4.340 0.089 0.000 0.232 174 R C 2.247 178.241 176.300 -0.510 0.000 1.126 174 R CA 1.521 57.362 56.100 -0.432 0.000 0.963 174 R CB -0.060 29.876 30.300 -0.608 0.000 0.858 174 R HN -0.041 nan 8.270 nan 0.000 0.435 175 S N 0.485 115.988 115.700 -0.328 0.000 2.382 175 S HA -0.103 4.420 4.470 0.089 0.000 0.228 175 S C 1.819 176.442 174.600 0.037 0.000 1.027 175 S CA 1.294 59.423 58.200 -0.118 0.000 0.991 175 S CB -0.058 63.104 63.200 -0.064 0.000 0.823 175 S HN 0.300 nan 8.310 nan 0.000 0.469 176 M N 1.069 120.674 119.600 0.009 0.000 2.229 176 M HA 0.041 4.575 4.480 0.089 0.000 0.264 176 M C 1.971 178.348 176.300 0.128 0.000 1.063 176 M CA 1.234 56.581 55.300 0.078 0.000 1.114 176 M CB -1.134 31.498 32.600 0.054 0.000 1.387 176 M HN 0.257 nan 8.290 nan 0.000 0.420 177 R N -1.316 119.237 120.500 0.088 0.000 2.090 177 R HA -0.156 4.237 4.340 0.089 0.000 0.228 177 R C 2.064 178.570 176.300 0.343 0.000 1.110 177 R CA 1.109 57.304 56.100 0.158 0.000 0.973 177 R CB -0.219 30.139 30.300 0.096 0.000 0.869 177 R HN 0.372 nan 8.270 nan 0.000 0.440 178 W N 0.676 122.050 121.300 0.124 0.000 2.436 178 W HA 0.085 4.798 4.660 0.089 0.000 0.284 178 W C 2.316 178.941 176.519 0.177 0.000 1.225 178 W CA 0.431 57.877 57.345 0.167 0.000 1.271 178 W CB -0.763 28.825 29.460 0.215 0.000 1.114 178 W HN 0.148 nan 8.180 nan 0.000 0.559 179 A N 0.308 123.358 122.820 0.383 0.000 1.898 179 A HA -0.207 4.166 4.320 0.089 0.000 0.216 179 A C 2.037 179.847 177.584 0.376 0.000 1.181 179 A CA 2.200 54.447 52.037 0.349 0.000 0.620 179 A CB -0.615 18.555 19.000 0.283 0.000 0.819 179 A HN 0.094 nan 8.150 nan 0.000 0.442 180 K N 0.287 120.855 120.400 0.280 0.000 2.057 180 K HA -0.074 4.299 4.320 0.089 0.000 0.207 180 K C 2.039 178.735 176.600 0.161 0.000 1.049 180 K CA 1.691 58.088 56.287 0.184 0.000 0.931 180 K CB -0.367 32.219 32.500 0.143 0.000 0.714 180 K HN 0.460 nan 8.250 nan 0.000 0.440 181 R N -0.177 120.438 120.500 0.191 0.000 2.092 181 R HA -0.008 4.386 4.340 0.089 0.000 0.231 181 R C 2.401 178.782 176.300 0.136 0.000 1.119 181 R CA 1.511 57.697 56.100 0.143 0.000 0.970 181 R CB -0.265 30.119 30.300 0.141 0.000 0.864 181 R HN 0.143 nan 8.270 nan 0.000 0.440 182 S N 0.609 116.424 115.700 0.192 0.000 2.356 182 S HA -0.168 4.355 4.470 0.089 0.000 0.223 182 S C 1.806 176.528 174.600 0.203 0.000 1.032 182 S CA 1.429 59.750 58.200 0.202 0.000 1.005 182 S CB -0.232 63.124 63.200 0.259 0.000 0.867 182 S HN 0.204 nan 8.310 nan 0.000 0.449 183 R N 2.215 122.824 120.500 0.181 0.000 2.094 183 R HA -0.131 4.262 4.340 0.089 0.000 0.239 183 R C 1.418 177.773 176.300 0.092 0.000 1.137 183 R CA 2.165 58.293 56.100 0.048 0.000 0.943 183 R CB -1.184 29.027 30.300 -0.147 0.000 0.850 183 R HN 0.263 nan 8.270 nan 0.000 0.433 184 D N 0.083 120.530 120.400 0.078 0.000 2.117 184 D HA -0.086 4.607 4.640 0.089 0.000 0.197 184 D C 1.768 178.116 176.300 0.080 0.000 0.987 184 D CA 1.820 55.860 54.000 0.066 0.000 0.829 184 D CB -0.512 40.317 40.800 0.048 0.000 0.961 184 D HN 0.405 nan 8.370 nan 0.000 0.460 185 A N 0.494 123.368 122.820 0.090 0.000 1.902 185 A HA -0.182 4.191 4.320 0.089 0.000 0.217 185 A C 2.116 179.751 177.584 0.085 0.000 1.181 185 A CA 1.068 53.142 52.037 0.062 0.000 0.623 185 A CB -1.003 18.029 19.000 0.052 0.000 0.818 185 A HN 0.250 nan 8.150 nan 0.000 0.443 186 F N 1.286 121.233 119.950 -0.005 0.000 2.102 186 F HA -0.169 4.410 4.527 0.088 0.000 0.298 186 F C 1.647 177.429 175.800 -0.029 0.000 1.105 186 F CA 2.113 60.108 58.000 -0.008 0.000 1.239 186 F CB -0.117 38.899 39.000 0.026 0.000 0.991 186 F HN 0.242 nan 8.300 nan 0.000 0.474 187 D N -0.576 119.972 120.400 0.248 0.000 2.264 187 D HA -0.099 4.594 4.640 0.089 0.000 0.208 187 D C 2.264 178.560 176.300 -0.008 0.000 0.966 187 D CA 1.130 55.201 54.000 0.118 0.000 0.864 187 D CB -0.237 40.629 40.800 0.109 0.000 0.933 187 D HN 0.246 nan 8.370 nan 0.000 0.499 188 S N -0.150 115.536 115.700 -0.024 0.000 2.522 188 S HA -0.023 4.500 4.470 0.089 0.000 0.227 188 S C 1.124 175.660 174.600 -0.106 0.000 0.986 188 S CA -0.052 58.117 58.200 -0.051 0.000 0.929 188 S CB 0.353 63.532 63.200 -0.035 0.000 0.769 188 S HN 0.142 nan 8.310 nan 0.000 0.529 189 R N 1.826 122.219 120.500 -0.178 0.000 2.346 189 R HA 0.232 4.625 4.340 0.089 0.000 0.309 189 R C 0.739 176.882 176.300 -0.261 0.000 1.119 189 R CA -0.224 55.718 56.100 -0.265 0.000 1.112 189 R CB 0.156 30.209 30.300 -0.411 0.000 1.132 189 R HN 0.122 nan 8.270 nan 0.000 0.538 190 K N 1.635 121.935 120.400 -0.167 0.000 2.030 190 K HA -0.320 4.054 4.320 0.089 0.000 0.222 190 K C 1.447 177.972 176.600 -0.124 0.000 1.056 190 K CA 2.359 58.575 56.287 -0.119 0.000 0.957 190 K CB -0.024 32.432 32.500 -0.074 0.000 0.727 190 K HN 0.617 nan 8.250 nan 0.000 0.452 191 E N 0.894 121.026 120.200 -0.114 0.000 2.118 191 E HA -0.288 4.115 4.350 0.089 0.000 0.195 191 E C 2.268 178.820 176.600 -0.080 0.000 0.992 191 E CA 1.485 57.851 56.400 -0.056 0.000 0.804 191 E CB 0.065 29.779 29.700 0.023 0.000 0.741 191 E HN 0.337 nan 8.360 nan 0.000 0.458 192 Q N -0.270 119.404 119.800 -0.211 0.000 2.049 192 Q HA -0.100 4.293 4.340 0.089 0.000 0.198 192 Q C 2.053 177.747 176.000 -0.509 0.000 0.971 192 Q CA 1.254 56.866 55.803 -0.319 0.000 0.833 192 Q CB -0.168 28.263 28.738 -0.512 0.000 0.896 192 Q HN 0.313 nan 8.270 nan 0.000 0.434 193 A N 0.687 123.180 122.820 -0.545 0.000 2.019 193 A HA -0.188 4.186 4.320 0.089 0.000 0.219 193 A C 1.573 179.167 177.584 0.016 0.000 1.164 193 A CA 1.574 53.449 52.037 -0.270 0.000 0.644 193 A CB -0.322 18.613 19.000 -0.109 0.000 0.805 193 A HN 0.544 nan 8.150 nan 0.000 0.449 194 E N -0.834 119.352 120.200 -0.024 0.000 2.400 194 E HA 0.012 4.416 4.350 0.089 0.000 0.195 194 E C 0.764 177.400 176.600 0.060 0.000 1.012 194 E CA 0.381 56.800 56.400 0.033 0.000 0.875 194 E CB 0.093 29.799 29.700 0.009 0.000 0.859 194 E HN 0.555 nan 8.360 nan 0.000 0.498 195 N N -0.207 118.525 118.700 0.054 0.000 2.257 195 N HA 0.145 4.939 4.740 0.089 0.000 0.200 195 N C -0.013 175.572 175.510 0.127 0.000 1.163 195 N CA 0.189 53.284 53.050 0.076 0.000 0.891 195 N CB 1.287 39.800 38.487 0.044 0.000 1.067 195 N HN -0.031 nan 8.380 nan 0.000 0.497 196 A N 0.419 123.340 122.820 0.169 0.000 2.309 196 A HA 0.890 5.263 4.320 0.089 0.000 0.317 196 A C -0.756 177.072 177.584 0.408 0.000 1.134 196 A CA -0.463 51.733 52.037 0.266 0.000 0.866 196 A CB 1.335 20.497 19.000 0.271 0.000 1.329 196 A HN 0.100 nan 8.150 nan 0.000 0.477 197 A N -0.296 122.692 122.820 0.280 0.000 2.354 197 A HA 0.764 5.137 4.320 0.089 0.000 0.321 197 A C -1.080 176.415 177.584 -0.149 0.000 1.125 197 A CA -0.511 51.541 52.037 0.025 0.000 0.799 197 A CB 1.125 20.007 19.000 -0.196 0.000 1.293 197 A HN 0.928 nan 8.150 nan 0.000 0.452 198 L N 1.291 122.275 121.223 -0.397 0.000 2.356 198 L HA 0.611 5.005 4.340 0.089 0.000 0.277 198 L C -1.771 175.152 176.870 0.088 0.000 0.996 198 L CA -0.472 54.139 54.840 -0.383 0.000 0.822 198 L CB 1.412 42.929 42.059 -0.904 0.000 1.256 198 L HN 0.683 nan 8.230 nan 0.000 0.413 199 F N 1.764 121.556 119.950 -0.264 0.000 2.458 199 F HA 0.596 5.177 4.527 0.090 0.000 0.336 199 F C 0.872 176.293 175.800 -0.631 0.000 1.114 199 F CA -0.975 56.804 58.000 -0.369 0.000 0.987 199 F CB 2.015 40.877 39.000 -0.231 0.000 1.130 199 F HN 0.370 nan 8.300 nan 0.000 0.458 200 G N 3.242 111.377 108.800 -1.109 0.000 2.451 200 G HA2 0.648 4.662 3.960 0.089 0.000 0.303 200 G HA3 0.648 4.662 3.960 0.089 0.000 0.303 200 G C -0.969 173.574 174.900 -0.594 0.000 1.166 200 G CA -0.592 43.618 45.100 -1.482 0.000 0.884 200 G HN 0.533 nan 8.290 nan 0.000 0.514 201 I N 0.496 120.837 120.570 -0.382 0.000 2.418 201 I HA 0.241 4.465 4.170 0.089 0.000 0.287 201 I C 0.140 176.175 176.117 -0.138 0.000 1.008 201 I CA -0.563 60.611 61.300 -0.211 0.000 1.104 201 I CB 2.056 39.944 38.000 -0.187 0.000 1.264 201 I HN 0.423 nan 8.210 nan 0.000 0.438 202 Q N 5.730 125.472 119.800 -0.097 0.000 2.314 202 Q HA 0.261 4.654 4.340 0.089 0.000 0.258 202 Q C -0.921 175.043 176.000 -0.060 0.000 0.954 202 Q CA -0.214 55.558 55.803 -0.052 0.000 0.890 202 Q CB 1.163 29.879 28.738 -0.035 0.000 1.210 202 Q HN 0.521 nan 8.270 nan 0.000 0.410 203 Q N 0.944 120.729 119.800 -0.025 0.000 3.017 203 Q HA 0.566 4.959 4.340 0.089 0.000 0.299 203 Q C -0.130 175.890 176.000 0.033 0.000 1.046 203 Q CA -0.017 55.781 55.803 -0.009 0.000 0.821 203 Q CB 1.803 30.537 28.738 -0.007 0.000 1.481 203 Q HN 0.957 nan 8.270 nan 0.000 0.494 204 G N -0.258 108.581 108.800 0.065 0.000 2.173 204 G HA2 -0.150 3.864 3.960 0.089 0.000 0.142 204 G HA3 -0.150 3.864 3.960 0.089 0.000 0.142 204 G C 0.322 175.321 174.900 0.165 0.000 1.019 204 G CA 0.906 46.086 45.100 0.133 0.000 0.699 204 G HN 0.787 nan 8.290 nan 0.000 0.495 205 S N -2.191 113.561 115.700 0.086 0.000 3.938 205 S HA -0.366 4.157 4.470 0.089 0.000 0.624 205 S C 1.836 176.357 174.600 -0.131 0.000 2.186 205 S CA 3.417 61.613 58.200 -0.007 0.000 4.144 205 S CB -1.185 62.031 63.200 0.026 0.000 0.230 205 S HN 2.012 nan 8.310 nan 0.000 0.755 206 V N -0.177 119.479 119.914 -0.430 0.000 3.444 206 V HA 0.544 4.717 4.120 0.089 0.000 0.308 206 V C 0.203 176.131 176.094 -0.277 0.000 1.371 206 V CA 0.215 62.325 62.300 -0.317 0.000 1.141 206 V CB -0.690 30.953 31.823 -0.300 0.000 1.037 206 V HN 0.464 nan 8.190 nan 0.000 0.433 207 F N 1.328 121.377 119.950 0.164 0.000 2.404 207 F HA 0.498 5.079 4.527 0.089 0.000 0.358 207 F C 1.598 177.403 175.800 0.009 0.000 1.120 207 F CA -0.799 57.242 58.000 0.070 0.000 1.144 207 F CB 1.301 40.319 39.000 0.029 0.000 1.133 207 F HN 0.141 nan 8.300 nan 0.000 0.495 208 E N 3.101 123.234 120.200 -0.112 0.000 2.058 208 E HA -0.286 4.117 4.350 0.089 0.000 0.194 208 E C 1.956 178.472 176.600 -0.140 0.000 0.997 208 E CA 1.928 58.050 56.400 -0.464 0.000 0.801 208 E CB 0.022 29.136 29.700 -0.978 0.000 0.746 208 E HN 0.745 nan 8.360 nan 0.000 0.450 209 N N 0.648 119.309 118.700 -0.065 0.000 2.166 209 N HA -0.192 4.602 4.740 0.089 0.000 0.186 209 N C 1.828 177.348 175.510 0.017 0.000 1.019 209 N CA 1.058 54.090 53.050 -0.030 0.000 0.856 209 N CB -0.416 38.052 38.487 -0.031 0.000 0.993 209 N HN 0.198 nan 8.380 nan 0.000 0.426 210 L N 1.062 122.330 121.223 0.074 0.000 2.109 210 L HA 0.074 4.467 4.340 0.089 0.000 0.207 210 L C 2.661 179.582 176.870 0.086 0.000 1.086 210 L CA 1.105 55.999 54.840 0.089 0.000 0.760 210 L CB -0.723 41.434 42.059 0.163 0.000 0.910 210 L HN 0.107 nan 8.230 nan 0.000 0.437 211 R N -0.685 119.884 120.500 0.114 0.000 2.096 211 R HA -0.162 4.231 4.340 0.089 0.000 0.235 211 R C 2.159 178.501 176.300 0.069 0.000 1.127 211 R CA 0.952 57.121 56.100 0.114 0.000 0.968 211 R CB -0.393 30.042 30.300 0.225 0.000 0.861 211 R HN 0.377 nan 8.270 nan 0.000 0.440 212 Q N 1.076 120.903 119.800 0.046 0.000 2.083 212 Q HA -0.106 4.288 4.340 0.089 0.000 0.198 212 Q C 1.931 177.940 176.000 0.016 0.000 0.969 212 Q CA 1.601 57.416 55.803 0.019 0.000 0.838 212 Q CB 0.006 28.741 28.738 -0.004 0.000 0.900 212 Q HN 0.351 nan 8.270 nan 0.000 0.436 213 Q N -0.761 119.050 119.800 0.019 0.000 2.050 213 Q HA -0.146 4.247 4.340 0.089 0.000 0.202 213 Q C 2.211 178.228 176.000 0.028 0.000 0.980 213 Q CA 1.518 57.332 55.803 0.019 0.000 0.840 213 Q CB -0.311 28.436 28.738 0.015 0.000 0.898 213 Q HN 0.378 nan 8.270 nan 0.000 0.424 214 S N 0.255 115.975 115.700 0.033 0.000 2.359 214 S HA -0.200 4.323 4.470 0.089 0.000 0.224 214 S C 2.022 176.649 174.600 0.044 0.000 1.035 214 S CA 1.214 59.437 58.200 0.037 0.000 1.018 214 S CB -0.257 62.962 63.200 0.031 0.000 0.876 214 S HN 0.458 nan 8.310 nan 0.000 0.448 215 A N 1.461 124.296 122.820 0.025 0.000 1.908 215 A HA -0.132 4.242 4.320 0.089 0.000 0.218 215 A C 1.924 179.514 177.584 0.009 0.000 1.181 215 A CA 1.934 53.971 52.037 0.001 0.000 0.627 215 A CB -0.875 18.104 19.000 -0.036 0.000 0.818 215 A HN 0.603 nan 8.150 nan 0.000 0.445 216 D N -0.013 120.396 120.400 0.016 0.000 2.117 216 D HA -0.023 4.670 4.640 0.089 0.000 0.198 216 D C 2.260 178.594 176.300 0.056 0.000 0.982 216 D CA 1.415 55.429 54.000 0.022 0.000 0.828 216 D CB -0.407 40.403 40.800 0.015 0.000 0.967 216 D HN 0.430 nan 8.370 nan 0.000 0.464 217 A N 0.864 123.726 122.820 0.070 0.000 1.877 217 A HA -0.144 4.229 4.320 0.089 0.000 0.216 217 A C 2.149 179.834 177.584 0.169 0.000 1.186 217 A CA 0.922 53.017 52.037 0.098 0.000 0.620 217 A CB -0.609 18.444 19.000 0.087 0.000 0.822 217 A HN 0.115 nan 8.150 nan 0.000 0.443 218 L N -0.341 121.009 121.223 0.213 0.000 2.017 218 L HA -0.115 4.278 4.340 0.089 0.000 0.208 218 L C 2.977 180.133 176.870 0.477 0.000 1.073 218 L CA 1.990 57.073 54.840 0.405 0.000 0.745 218 L CB -1.176 41.102 42.059 0.366 0.000 0.894 218 L HN 0.405 nan 8.230 nan 0.000 0.432 219 A N -1.078 121.902 122.820 0.265 0.000 1.972 219 A HA -0.223 4.151 4.320 0.089 0.000 0.219 219 A C 2.268 179.932 177.584 0.132 0.000 1.169 219 A CA 1.635 53.773 52.037 0.168 0.000 0.635 219 A CB -0.467 18.530 19.000 -0.005 0.000 0.810 219 A HN 0.421 nan 8.150 nan 0.000 0.446 220 E N 0.501 120.765 120.200 0.107 0.000 2.106 220 E HA -0.121 4.283 4.350 0.089 0.000 0.192 220 E C 1.662 178.289 176.600 0.044 0.000 0.984 220 E CA 1.454 57.893 56.400 0.065 0.000 0.806 220 E CB -0.382 29.353 29.700 0.058 0.000 0.750 220 E HN 0.654 nan 8.360 nan 0.000 0.458 221 I N -0.357 120.251 120.570 0.062 0.000 2.233 221 I HA 0.046 4.269 4.170 0.089 0.000 0.243 221 I C 0.982 176.975 176.117 -0.207 0.000 1.093 221 I CA 0.779 62.041 61.300 -0.064 0.000 1.380 221 I CB -0.438 37.536 38.000 -0.042 0.000 1.067 221 I HN 0.293 nan 8.210 nan 0.000 0.413 222 G N 1.139 109.861 108.800 -0.131 0.000 3.409 222 G HA2 -0.156 3.858 3.960 0.089 0.000 0.686 222 G HA3 -0.156 3.858 3.960 0.089 0.000 0.686 222 G C -0.870 173.708 174.900 -0.538 0.000 1.017 222 G CA -0.828 44.191 45.100 -0.134 0.000 0.854 222 G HN 0.073 nan 8.290 nan 0.000 0.508 223 F N 0.397 120.257 119.950 -0.149 0.000 2.650 223 F HA 0.556 5.136 4.527 0.089 0.000 0.320 223 F C 1.011 176.534 175.800 -0.462 0.000 1.091 223 F CA -0.944 56.798 58.000 -0.430 0.000 0.962 223 F CB 1.534 40.079 39.000 -0.758 0.000 1.363 223 F HN 0.332 nan 8.300 nan 0.000 0.482 224 D N 0.166 120.356 120.400 -0.350 0.000 2.289 224 D HA 0.209 4.903 4.640 0.089 0.000 0.207 224 D C 0.579 176.439 176.300 -0.734 0.000 0.966 224 D CA 0.785 54.458 54.000 -0.546 0.000 0.868 224 D CB 0.533 40.771 40.800 -0.935 0.000 0.943 224 D HN 0.579 nan 8.370 nan 0.000 0.514 225 G N -0.628 107.450 108.800 -1.205 0.000 2.677 225 G HA2 0.482 4.496 3.960 0.089 0.000 0.291 225 G HA3 0.482 4.496 3.960 0.089 0.000 0.291 225 G C -2.048 171.960 174.900 -1.488 0.000 1.435 225 G CA -0.700 43.341 45.100 -1.765 0.000 0.826 225 G HN -0.087 nan 8.290 nan 0.000 0.491 226 Y N -0.140 119.800 120.300 -0.601 0.000 2.373 226 Y HA 0.696 5.299 4.550 0.089 0.000 0.336 226 Y C 0.492 176.313 175.900 -0.132 0.000 0.979 226 Y CA -0.692 57.240 58.100 -0.280 0.000 1.080 226 Y CB 2.377 40.754 38.460 -0.139 0.000 1.190 226 Y HN 0.816 nan 8.280 nan 0.000 0.446 227 A N 2.151 124.964 122.820 -0.012 0.000 2.320 227 A HA 0.796 5.170 4.320 0.089 0.000 0.334 227 A C -1.120 176.387 177.584 -0.129 0.000 1.147 227 A CA -0.761 51.245 52.037 -0.052 0.000 0.820 227 A CB 0.907 19.832 19.000 -0.126 0.000 1.218 227 A HN 0.529 nan 8.150 nan 0.000 0.482 228 V N 2.592 122.395 119.914 -0.186 0.000 2.304 228 V HA 0.521 4.694 4.120 0.089 0.000 0.269 228 V C 0.974 176.926 176.094 -0.236 0.000 1.036 228 V CA 0.217 62.412 62.300 -0.174 0.000 0.840 228 V CB 0.507 32.236 31.823 -0.156 0.000 1.036 228 V HN 1.104 nan 8.190 nan 0.000 0.466 229 G N 2.547 111.213 108.800 -0.223 0.000 2.531 229 G HA2 0.557 4.571 3.960 0.089 0.000 0.313 229 G HA3 0.557 4.571 3.960 0.089 0.000 0.313 229 G C 0.909 175.689 174.900 -0.201 0.000 1.238 229 G CA -0.035 44.896 45.100 -0.281 0.000 0.994 229 G HN 1.470 nan 8.290 nan 0.000 0.493 230 G N -1.896 106.779 108.800 -0.208 0.000 2.168 230 G HA2 -0.229 3.784 3.960 0.089 0.000 0.263 230 G HA3 -0.229 3.784 3.960 0.089 0.000 0.263 230 G C 0.314 175.154 174.900 -0.099 0.000 0.977 230 G CA 0.776 45.834 45.100 -0.069 0.000 0.659 230 G HN 0.561 nan 8.290 nan 0.000 0.533 231 L N -1.371 119.764 121.223 -0.147 0.000 2.347 231 L HA 0.689 5.082 4.340 0.089 0.000 0.268 231 L C 1.670 178.458 176.870 -0.136 0.000 1.019 231 L CA -0.552 54.193 54.840 -0.160 0.000 0.806 231 L CB 1.464 43.438 42.059 -0.142 0.000 1.339 231 L HN 1.174 nan 8.230 nan 0.000 0.463 232 A N 0.365 123.100 122.820 -0.141 0.000 2.822 232 A HA -0.140 4.234 4.320 0.089 0.000 0.287 232 A C 0.465 178.001 177.584 -0.080 0.000 1.479 232 A CA 0.826 52.807 52.037 -0.093 0.000 0.779 232 A CB -2.295 16.681 19.000 -0.040 0.000 1.022 232 A HN 0.870 nan 8.150 nan 0.000 0.532 233 V N -4.229 115.598 119.914 -0.146 0.000 3.214 233 V HA 0.662 4.836 4.120 0.089 0.000 0.330 233 V C 1.418 177.461 176.094 -0.085 0.000 1.403 233 V CA 0.663 62.914 62.300 -0.081 0.000 1.143 233 V CB -0.217 31.580 31.823 -0.045 0.000 1.098 233 V HN 2.410 nan 8.190 nan 0.000 0.463 234 G N 1.592 110.309 108.800 -0.138 0.000 2.159 234 G HA2 -0.194 3.820 3.960 0.089 0.000 0.170 234 G HA3 -0.194 3.820 3.960 0.089 0.000 0.170 234 G C 0.604 175.449 174.900 -0.091 0.000 1.007 234 G CA 0.239 45.316 45.100 -0.040 0.000 0.672 234 G HN 0.690 nan 8.290 nan 0.000 0.507 235 E N 1.326 121.291 120.200 -0.392 0.000 2.502 235 E HA 0.394 4.798 4.350 0.089 0.000 0.194 235 E C 1.166 177.686 176.600 -0.134 0.000 1.062 235 E CA 1.011 57.200 56.400 -0.351 0.000 0.867 235 E CB -0.243 29.076 29.700 -0.636 0.000 0.888 235 E HN 1.992 nan 8.360 nan 0.000 0.510 236 G N 1.816 110.542 108.800 -0.123 0.000 2.716 236 G HA2 -0.330 3.684 3.960 0.089 0.000 0.686 236 G HA3 -0.330 3.684 3.960 0.089 0.000 0.686 236 G C 0.205 174.992 174.900 -0.189 0.000 1.337 236 G CA 0.103 45.136 45.100 -0.112 0.000 0.829 236 G HN 0.254 nan 8.290 nan 0.000 0.599 237 Q N -0.086 119.566 119.800 -0.246 0.000 2.096 237 Q HA -0.175 4.218 4.340 0.089 0.000 0.204 237 Q C 2.054 177.732 176.000 -0.537 0.000 0.982 237 Q CA 2.292 57.798 55.803 -0.495 0.000 0.850 237 Q CB -0.135 28.281 28.738 -0.537 0.000 0.901 237 Q HN 0.716 nan 8.270 nan 0.000 0.422 238 D N 0.164 120.401 120.400 -0.272 0.000 2.104 238 D HA -0.203 4.490 4.640 0.089 0.000 0.194 238 D C 1.804 178.069 176.300 -0.059 0.000 0.994 238 D CA 1.554 55.486 54.000 -0.114 0.000 0.830 238 D CB -0.175 40.598 40.800 -0.045 0.000 0.959 238 D HN 0.325 nan 8.370 nan 0.000 0.452 239 E N 0.530 120.681 120.200 -0.081 0.000 2.072 239 E HA -0.109 4.294 4.350 0.089 0.000 0.191 239 E C 2.114 178.661 176.600 -0.089 0.000 0.985 239 E CA 0.581 56.946 56.400 -0.059 0.000 0.801 239 E CB -0.269 29.397 29.700 -0.057 0.000 0.750 239 E HN 0.210 nan 8.360 nan 0.000 0.452 240 M N -0.750 118.767 119.600 -0.137 0.000 2.080 240 M HA -0.163 4.371 4.480 0.089 0.000 0.260 240 M C 1.378 177.707 176.300 0.048 0.000 1.068 240 M CA 1.519 56.755 55.300 -0.106 0.000 1.109 240 M CB -0.163 32.350 32.600 -0.143 0.000 1.342 240 M HN 0.125 nan 8.290 nan 0.000 0.405 241 F N 0.410 120.315 119.950 -0.075 0.000 2.134 241 F HA -0.154 4.426 4.527 0.088 0.000 0.299 241 F C 2.672 178.399 175.800 -0.123 0.000 1.097 241 F CA 1.457 59.417 58.000 -0.067 0.000 1.264 241 F CB -1.381 37.608 39.000 -0.018 0.000 1.001 241 F HN 0.276 nan 8.300 nan 0.000 0.479 242 R N 0.406 120.953 120.500 0.079 0.000 2.083 242 R HA -0.143 4.250 4.340 0.089 0.000 0.237 242 R C 2.126 178.236 176.300 -0.316 0.000 1.137 242 R CA 1.765 57.849 56.100 -0.028 0.000 0.951 242 R CB -0.438 29.880 30.300 0.029 0.000 0.851 242 R HN 0.141 nan 8.270 nan 0.000 0.434 243 V N 1.381 121.065 119.914 -0.383 0.000 2.407 243 V HA -0.234 3.939 4.120 0.089 0.000 0.248 243 V C 2.374 177.977 176.094 -0.819 0.000 1.055 243 V CA 1.565 63.386 62.300 -0.797 0.000 1.049 243 V CB -0.401 31.202 31.823 -0.366 0.000 0.662 243 V HN 0.348 nan 8.190 nan 0.000 0.455 244 L N -0.265 120.737 121.223 -0.369 0.000 2.083 244 L HA -0.171 4.223 4.340 0.089 0.000 0.209 244 L C 2.442 179.156 176.870 -0.260 0.000 1.083 244 L CA 1.428 56.121 54.840 -0.244 0.000 0.752 244 L CB -0.825 41.193 42.059 -0.068 0.000 0.899 244 L HN 0.349 nan 8.230 nan 0.000 0.433 245 D N 0.586 120.837 120.400 -0.249 0.000 2.133 245 D HA -0.233 4.460 4.640 0.089 0.000 0.192 245 D C 1.849 178.112 176.300 -0.060 0.000 1.001 245 D CA 1.889 55.813 54.000 -0.126 0.000 0.844 245 D CB -0.193 40.578 40.800 -0.047 0.000 0.944 245 D HN 0.501 nan 8.370 nan 0.000 0.447 246 F N -0.601 119.345 119.950 -0.005 0.000 2.714 246 F HA 0.392 4.973 4.527 0.090 0.000 0.294 246 F C 2.095 177.875 175.800 -0.033 0.000 1.120 246 F CA -0.214 57.778 58.000 -0.014 0.000 1.398 246 F CB -0.404 38.595 39.000 -0.003 0.000 1.120 246 F HN -0.262 nan 8.300 nan 0.000 0.589 247 S N 1.093 116.751 115.700 -0.069 0.000 2.348 247 S HA -0.059 4.464 4.470 0.089 0.000 0.219 247 S C 2.187 176.742 174.600 -0.075 0.000 1.033 247 S CA 1.268 59.471 58.200 0.005 0.000 0.974 247 S CB -0.524 62.595 63.200 -0.135 0.000 0.868 247 S HN 0.240 nan 8.310 nan 0.000 0.459 248 V N 2.965 122.792 119.914 -0.145 0.000 2.332 248 V HA -0.112 4.062 4.120 0.089 0.000 0.248 248 V C -0.919 175.035 176.094 -0.234 0.000 1.055 248 V CA 1.704 63.863 62.300 -0.234 0.000 1.038 248 V CB -1.875 29.825 31.823 -0.205 0.000 0.651 248 V HN 0.340 nan 8.190 nan 0.000 0.450 249 P HA -0.118 nan 4.420 nan 0.000 0.225 249 P C 1.746 179.004 177.300 -0.070 0.000 1.148 249 P CA 1.341 64.404 63.100 -0.062 0.000 0.779 249 P CB -0.134 31.565 31.700 -0.002 0.000 0.780 250 M N -1.847 117.710 119.600 -0.072 0.000 2.394 250 M HA -0.029 4.504 4.480 0.089 0.000 0.264 250 M C 0.730 176.944 176.300 -0.143 0.000 1.073 250 M CA 0.883 56.142 55.300 -0.069 0.000 1.111 250 M CB -0.588 31.997 32.600 -0.026 0.000 1.401 250 M HN -0.095 nan 8.290 nan 0.000 0.448 251 L N 0.758 121.844 121.223 -0.229 0.000 2.436 251 L HA 0.246 4.640 4.340 0.089 0.000 0.265 251 L C -2.090 174.628 176.870 -0.253 0.000 1.168 251 L CA -2.169 52.463 54.840 -0.347 0.000 0.815 251 L CB -0.437 41.358 42.059 -0.440 0.000 1.109 251 L HN -0.239 nan 8.230 nan 0.000 0.462 252 P HA -0.085 nan 4.420 nan 0.000 0.262 252 P C 0.176 177.533 177.300 0.095 0.000 1.182 252 P CA 0.186 63.197 63.100 -0.148 0.000 0.761 252 P CB 0.518 32.078 31.700 -0.234 0.000 0.795 253 D N 2.538 123.001 120.400 0.106 0.000 2.183 253 D HA -0.157 4.537 4.640 0.089 0.000 0.203 253 D C 0.614 177.007 176.300 0.156 0.000 0.969 253 D CA 1.029 55.134 54.000 0.174 0.000 0.842 253 D CB 0.127 40.994 40.800 0.110 0.000 0.957 253 D HN 0.426 nan 8.370 nan 0.000 0.484 254 D N -0.031 120.456 120.400 0.145 0.000 2.319 254 D HA -0.013 4.680 4.640 0.089 0.000 0.230 254 D C 0.009 176.515 176.300 0.343 0.000 1.094 254 D CA 0.130 54.248 54.000 0.197 0.000 0.856 254 D CB 0.087 40.967 40.800 0.134 0.000 0.915 254 D HN -0.031 nan 8.370 nan 0.000 0.517 255 K N 0.614 121.153 120.400 0.231 0.000 2.385 255 K HA 0.470 4.843 4.320 0.089 0.000 0.248 255 K C -2.855 173.509 176.600 -0.394 0.000 0.955 255 K CA -2.384 53.965 56.287 0.103 0.000 0.816 255 K CB 1.581 34.232 32.500 0.252 0.000 1.250 255 K HN -0.131 nan 8.250 nan 0.000 0.434 256 P HA 0.041 nan 4.420 nan 0.000 0.267 256 P C -0.818 176.253 177.300 -0.382 0.000 1.200 256 P CA 0.254 62.813 63.100 -0.901 0.000 0.772 256 P CB 0.322 31.616 31.700 -0.677 0.000 0.855 257 H N 1.899 120.873 119.070 -0.161 0.000 2.551 257 H HA 0.282 4.892 4.556 0.089 0.000 0.321 257 H C -0.928 174.386 175.328 -0.023 0.000 1.028 257 H CA -0.363 55.645 56.048 -0.067 0.000 1.215 257 H CB 0.394 30.122 29.762 -0.057 0.000 1.414 257 H HN 0.383 nan 8.280 nan 0.000 0.480 258 Y N 4.325 124.613 120.300 -0.021 0.000 2.334 258 Y HA 0.325 4.929 4.550 0.089 0.000 0.336 258 Y C -1.385 174.423 175.900 -0.154 0.000 0.960 258 Y CA -1.579 56.467 58.100 -0.091 0.000 1.164 258 Y CB 0.750 39.255 38.460 0.075 0.000 1.155 258 Y HN 0.476 nan 8.280 nan 0.000 0.478 259 L N 7.813 128.891 121.223 -0.241 0.000 2.255 259 L HA 0.466 4.860 4.340 0.089 0.000 0.289 259 L C -0.728 175.883 176.870 -0.431 0.000 1.046 259 L CA -0.358 54.276 54.840 -0.343 0.000 0.816 259 L CB 0.311 42.231 42.059 -0.231 0.000 1.197 259 L HN 0.703 nan 8.230 nan 0.000 0.427 260 M N 4.683 123.891 119.600 -0.653 0.000 2.233 260 M HA 0.319 4.852 4.480 0.089 0.000 0.350 260 M C 1.354 177.519 176.300 -0.225 0.000 1.176 260 M CA 0.387 55.339 55.300 -0.582 0.000 1.150 260 M CB 0.614 32.813 32.600 -0.669 0.000 1.530 260 M HN 0.852 nan 8.290 nan 0.000 0.459 261 G N 2.090 110.833 108.800 -0.095 0.000 2.249 261 G HA2 -0.174 3.840 3.960 0.089 0.000 0.273 261 G HA3 -0.174 3.840 3.960 0.089 0.000 0.273 261 G C -0.395 174.543 174.900 0.063 0.000 1.036 261 G CA -0.145 44.948 45.100 -0.012 0.000 0.824 261 G HN 0.588 nan 8.290 nan 0.000 0.504 262 V N -0.444 119.563 119.914 0.155 0.000 2.407 262 V HA 0.763 4.937 4.120 0.089 0.000 0.291 262 V C 0.976 177.289 176.094 0.365 0.000 1.018 262 V CA 0.442 62.890 62.300 0.246 0.000 0.842 262 V CB 1.425 33.427 31.823 0.298 0.000 0.996 262 V HN 0.691 nan 8.190 nan 0.000 0.426 263 G N 3.715 112.692 108.800 0.295 0.000 3.102 263 G HA2 0.109 4.123 3.960 0.089 0.000 0.204 263 G HA3 0.109 4.123 3.960 0.089 0.000 0.204 263 G C 0.387 175.462 174.900 0.291 0.000 1.155 263 G CA -0.325 44.997 45.100 0.369 0.000 0.931 263 G HN 0.518 nan 8.290 nan 0.000 0.691 264 K N 1.398 121.921 120.400 0.206 0.000 2.489 264 K HA 0.121 4.494 4.320 0.089 0.000 0.278 264 K C -1.582 175.014 176.600 -0.006 0.000 1.000 264 K CA -1.086 55.293 56.287 0.155 0.000 1.012 264 K CB 1.477 34.106 32.500 0.215 0.000 0.903 264 K HN -0.094 nan 8.250 nan 0.000 0.485 265 P HA -0.283 nan 4.420 nan 0.000 0.217 265 P C 0.620 177.806 177.300 -0.190 0.000 1.162 265 P CA 1.614 64.464 63.100 -0.416 0.000 0.901 265 P CB 0.081 31.477 31.700 -0.508 0.000 0.793 266 D N -1.344 119.114 120.400 0.097 0.000 2.218 266 D HA -0.177 4.517 4.640 0.089 0.000 0.204 266 D C 1.098 177.591 176.300 0.322 0.000 0.976 266 D CA 1.063 55.270 54.000 0.346 0.000 0.853 266 D CB -0.802 40.366 40.800 0.614 0.000 0.939 266 D HN 0.164 nan 8.370 nan 0.000 0.481 267 D N 1.102 121.647 120.400 0.242 0.000 2.103 267 D HA -0.018 4.676 4.640 0.089 0.000 0.199 267 D C 2.444 178.912 176.300 0.280 0.000 0.978 267 D CA 0.375 54.566 54.000 0.318 0.000 0.829 267 D CB -0.185 40.742 40.800 0.211 0.000 0.981 267 D HN 0.325 nan 8.370 nan 0.000 0.464 268 I N 0.580 121.143 120.570 -0.012 0.000 2.163 268 I HA -0.244 3.979 4.170 0.089 0.000 0.243 268 I C 2.448 178.482 176.117 -0.138 0.000 1.085 268 I CA 0.689 61.751 61.300 -0.396 0.000 1.347 268 I CB -0.214 37.355 38.000 -0.719 0.000 1.044 268 I HN -0.114 nan 8.210 nan 0.000 0.408 269 V N 1.068 120.931 119.914 -0.086 0.000 2.287 269 V HA -0.261 3.912 4.120 0.089 0.000 0.248 269 V C 2.577 178.754 176.094 0.138 0.000 1.053 269 V CA 2.328 64.655 62.300 0.045 0.000 1.027 269 V CB -1.461 30.306 31.823 -0.093 0.000 0.646 269 V HN 0.600 nan 8.190 nan 0.000 0.447 270 G N -0.700 108.157 108.800 0.096 0.000 2.422 270 G HA2 -0.178 3.835 3.960 0.089 0.000 0.218 270 G HA3 -0.178 3.835 3.960 0.089 0.000 0.218 270 G C 1.748 176.486 174.900 -0.271 0.000 1.146 270 G CA 0.992 45.945 45.100 -0.244 0.000 0.769 270 G HN 0.620 nan 8.290 nan 0.000 0.547 271 A N 0.109 122.985 122.820 0.093 0.000 1.930 271 A HA 0.111 4.485 4.320 0.089 0.000 0.217 271 A C 2.564 180.300 177.584 0.254 0.000 1.175 271 A CA 1.695 53.872 52.037 0.234 0.000 0.627 271 A CB -0.496 18.848 19.000 0.572 0.000 0.815 271 A HN 0.247 nan 8.150 nan 0.000 0.443 272 V N 0.169 120.290 119.914 0.346 0.000 2.427 272 V HA -0.232 3.941 4.120 0.089 0.000 0.248 272 V C 2.239 178.471 176.094 0.229 0.000 1.051 272 V CA 2.079 64.549 62.300 0.283 0.000 1.048 272 V CB -0.804 31.151 31.823 0.220 0.000 0.666 272 V HN 0.632 nan 8.190 nan 0.000 0.456 273 E N -0.056 120.326 120.200 0.304 0.000 2.265 273 E HA -0.151 4.252 4.350 0.089 0.000 0.196 273 E C 1.871 178.533 176.600 0.103 0.000 0.996 273 E CA 0.675 57.245 56.400 0.285 0.000 0.832 273 E CB -0.061 29.707 29.700 0.113 0.000 0.756 273 E HN 0.545 nan 8.360 nan 0.000 0.491 274 R N -0.769 119.754 120.500 0.039 0.000 2.466 274 R HA 0.152 4.545 4.340 0.089 0.000 0.279 274 R C 0.694 177.015 176.300 0.035 0.000 0.976 274 R CA 0.419 56.518 56.100 -0.002 0.000 1.081 274 R CB 1.024 31.275 30.300 -0.081 0.000 1.215 274 R HN 0.180 nan 8.270 nan 0.000 0.546 275 G N 0.810 109.664 108.800 0.089 0.000 2.159 275 G HA2 -0.195 3.818 3.960 0.089 0.000 0.227 275 G HA3 -0.195 3.818 3.960 0.089 0.000 0.227 275 G C 0.073 175.088 174.900 0.192 0.000 0.986 275 G CA -0.588 44.597 45.100 0.141 0.000 0.651 275 G HN 0.116 nan 8.290 nan 0.000 0.523 276 I N 1.578 122.222 120.570 0.123 0.000 2.474 276 I HA 0.300 4.524 4.170 0.089 0.000 0.287 276 I C 0.554 176.691 176.117 0.034 0.000 1.048 276 I CA -0.234 61.087 61.300 0.035 0.000 1.383 276 I CB 1.177 39.096 38.000 -0.134 0.000 1.412 276 I HN 0.063 nan 8.210 nan 0.000 0.531 277 D N 4.966 125.347 120.400 -0.032 0.000 2.454 277 D HA 0.194 4.887 4.640 0.089 0.000 0.214 277 D C 0.258 176.558 176.300 -0.000 0.000 1.088 277 D CA 0.694 54.702 54.000 0.013 0.000 0.855 277 D CB 1.028 41.806 40.800 -0.037 0.000 1.025 277 D HN 0.403 nan 8.370 nan 0.000 0.502 278 M N 0.270 119.765 119.600 -0.175 0.000 2.446 278 M HA 0.438 4.971 4.480 0.089 0.000 0.294 278 M C -1.476 174.659 176.300 -0.276 0.000 1.158 278 M CA -0.587 54.651 55.300 -0.105 0.000 0.899 278 M CB 2.880 35.398 32.600 -0.136 0.000 1.687 278 M HN -0.308 nan 8.290 nan 0.000 0.455 279 F N 0.139 120.181 119.950 0.153 0.000 2.613 279 F HA 0.656 5.236 4.527 0.088 0.000 0.314 279 F C -0.814 174.938 175.800 -0.080 0.000 1.075 279 F CA -0.852 57.258 58.000 0.183 0.000 0.945 279 F CB 2.016 41.187 39.000 0.284 0.000 1.310 279 F HN 0.631 nan 8.300 nan 0.000 0.467 280 D N -0.441 120.041 120.400 0.137 0.000 2.736 280 D HA 0.612 5.306 4.640 0.089 0.000 0.223 280 D C -1.702 174.573 176.300 -0.041 0.000 1.231 280 D CA -0.401 53.475 54.000 -0.207 0.000 0.818 280 D CB 2.043 42.812 40.800 -0.052 0.000 1.587 280 D HN 0.809 nan 8.370 nan 0.000 0.463 281 C N 2.295 121.530 119.300 -0.108 0.000 3.247 281 C HA 0.438 4.952 4.460 0.089 0.000 0.375 281 C C 0.848 175.861 174.990 0.039 0.000 1.102 281 C CA -0.148 58.913 59.018 0.071 0.000 1.227 281 C CB 1.023 28.903 27.740 0.234 0.000 1.586 281 C HN 0.864 nan 8.230 nan 0.000 0.544 282 V N 4.110 124.045 119.914 0.035 0.000 3.235 282 V HA 0.076 4.249 4.120 0.089 0.000 0.259 282 V C 1.833 177.956 176.094 0.048 0.000 1.133 282 V CA 1.689 64.003 62.300 0.023 0.000 1.128 282 V CB -0.900 30.935 31.823 0.019 0.000 0.757 282 V HN 0.926 nan 8.190 nan 0.000 0.469 283 L N 0.922 122.194 121.223 0.082 0.000 2.034 283 L HA -0.140 4.253 4.340 0.089 0.000 0.217 283 L C 0.154 177.118 176.870 0.157 0.000 1.077 283 L CA 2.639 57.562 54.840 0.138 0.000 0.769 283 L CB -1.384 40.795 42.059 0.199 0.000 0.890 283 L HN 0.308 nan 8.230 nan 0.000 0.435 284 P HA -0.161 nan 4.420 nan 0.000 0.215 284 P C 1.632 178.984 177.300 0.087 0.000 1.157 284 P CA 2.608 65.708 63.100 -0.001 0.000 0.868 284 P CB -0.220 31.246 31.700 -0.391 0.000 0.788 285 T N -1.735 112.842 114.554 0.039 0.000 2.851 285 T HA -0.098 4.306 4.350 0.089 0.000 0.262 285 T C 1.857 176.577 174.700 0.033 0.000 1.043 285 T CA 0.985 63.103 62.100 0.031 0.000 1.140 285 T CB -0.820 68.049 68.868 0.002 0.000 0.872 285 T HN 0.086 nan 8.240 nan 0.000 0.446 286 R N 2.260 122.784 120.500 0.040 0.000 2.091 286 R HA 0.077 4.471 4.340 0.089 0.000 0.238 286 R C 2.132 178.453 176.300 0.036 0.000 1.136 286 R CA 1.963 58.084 56.100 0.035 0.000 0.959 286 R CB -1.283 29.044 30.300 0.045 0.000 0.856 286 R HN 0.305 nan 8.270 nan 0.000 0.437 287 S N 0.012 115.751 115.700 0.066 0.000 2.603 287 S HA 0.112 4.636 4.470 0.089 0.000 0.229 287 S C 0.986 175.590 174.600 0.006 0.000 0.972 287 S CA 0.635 58.856 58.200 0.035 0.000 0.935 287 S CB 0.292 63.530 63.200 0.064 0.000 0.769 287 S HN 0.663 nan 8.310 nan 0.000 0.536 288 G N 0.677 109.490 108.800 0.021 0.000 3.882 288 G HA2 0.334 4.347 3.960 0.089 0.000 0.283 288 G HA3 0.334 4.347 3.960 0.089 0.000 0.283 288 G C 0.738 175.624 174.900 -0.024 0.000 1.283 288 G CA -0.321 44.782 45.100 0.005 0.000 1.402 288 G HN 0.131 nan 8.290 nan 0.000 0.618 289 R N -0.989 119.490 120.500 -0.036 0.000 2.149 289 R HA -0.013 4.381 4.340 0.089 0.000 0.071 289 R C 1.072 177.341 176.300 -0.052 0.000 0.837 289 R CA 0.083 56.154 56.100 -0.049 0.000 2.893 289 R CB -0.484 29.795 30.300 -0.035 0.000 1.270 289 R HN 0.284 nan 8.270 nan 0.000 0.526 290 N N 0.491 119.165 118.700 -0.042 0.000 2.409 290 N HA 0.045 4.838 4.740 0.089 0.000 0.179 290 N C 1.141 176.616 175.510 -0.059 0.000 1.032 290 N CA 1.618 54.643 53.050 -0.043 0.000 0.898 290 N CB 0.289 38.758 38.487 -0.030 0.000 0.971 290 N HN 0.484 nan 8.380 nan 0.000 0.441 291 G N -0.195 108.560 108.800 -0.076 0.000 2.179 291 G HA2 -0.280 3.733 3.960 0.089 0.000 0.220 291 G HA3 -0.280 3.733 3.960 0.089 0.000 0.220 291 G C -0.064 174.759 174.900 -0.128 0.000 0.990 291 G CA -0.054 44.991 45.100 -0.092 0.000 0.646 291 G HN 0.460 nan 8.290 nan 0.000 0.517 292 Q N 0.693 120.402 119.800 -0.150 0.000 2.307 292 Q HA 0.647 5.041 4.340 0.089 0.000 0.259 292 Q C 0.086 175.877 176.000 -0.349 0.000 0.998 292 Q CA 0.299 55.944 55.803 -0.262 0.000 0.923 292 Q CB 0.694 29.261 28.738 -0.285 0.000 1.196 292 Q HN 0.897 nan 8.270 nan 0.000 0.416 293 A N 4.632 127.218 122.820 -0.390 0.000 2.331 293 A HA 0.605 4.979 4.320 0.089 0.000 0.320 293 A C -1.316 175.976 177.584 -0.488 0.000 1.138 293 A CA -0.638 51.207 52.037 -0.321 0.000 0.790 293 A CB 0.593 19.423 19.000 -0.283 0.000 1.206 293 A HN 0.743 nan 8.150 nan 0.000 0.470 294 F N 1.558 121.374 119.950 -0.222 0.000 2.396 294 F HA 0.558 5.136 4.527 0.085 0.000 0.343 294 F C 1.315 176.575 175.800 -0.900 0.000 1.104 294 F CA 0.624 58.243 58.000 -0.636 0.000 1.161 294 F CB 1.917 40.329 39.000 -0.981 0.000 1.146 294 F HN 0.666 nan 8.300 nan 0.000 0.522 295 T N -1.564 112.607 114.554 -0.637 0.000 2.841 295 T HA 0.267 4.671 4.350 0.089 0.000 0.296 295 T C -0.009 174.580 174.700 -0.186 0.000 1.166 295 T CA -0.879 60.968 62.100 -0.421 0.000 1.007 295 T CB 0.744 69.524 68.868 -0.147 0.000 1.253 295 T HN 0.563 nan 8.240 nan 0.000 0.511 296 W N 0.236 121.732 121.300 0.327 0.000 2.699 296 W HA 0.185 4.898 4.660 0.088 0.000 0.249 296 W C 1.130 177.747 176.519 0.163 0.000 1.280 296 W CA -0.014 57.564 57.345 0.388 0.000 1.345 296 W CB 0.148 29.791 29.460 0.306 0.000 1.128 296 W HN 0.649 nan 8.180 nan 0.000 0.642 297 D N -0.284 120.218 120.400 0.172 0.000 2.358 297 D HA 0.270 4.964 4.640 0.089 0.000 0.224 297 D C 1.072 177.217 176.300 -0.258 0.000 1.123 297 D CA 0.832 54.824 54.000 -0.014 0.000 0.833 297 D CB 0.209 41.019 40.800 0.017 0.000 0.946 297 D HN 0.104 nan 8.370 nan 0.000 0.505 298 G N 2.377 110.880 108.800 -0.495 0.000 2.612 298 G HA2 -0.141 3.873 3.960 0.089 0.000 0.686 298 G HA3 -0.141 3.873 3.960 0.089 0.000 0.686 298 G C -3.058 171.543 174.900 -0.498 0.000 1.274 298 G CA -1.119 43.392 45.100 -0.983 0.000 0.849 298 G HN -0.124 nan 8.290 nan 0.000 0.595 299 P HA 0.613 nan 4.420 nan 0.000 0.276 299 P C 0.043 177.183 177.300 -0.268 0.000 1.244 299 P CA -0.280 62.601 63.100 -0.365 0.000 0.801 299 P CB 1.158 32.619 31.700 -0.397 0.000 1.006 300 I N -1.790 118.618 120.570 -0.270 0.000 2.828 300 I HA 0.542 4.766 4.170 0.089 0.000 0.302 300 I C -0.729 175.295 176.117 -0.156 0.000 1.101 300 I CA -1.121 60.097 61.300 -0.136 0.000 1.031 300 I CB 2.462 40.378 38.000 -0.139 0.000 1.231 300 I HN 0.090 nan 8.210 nan 0.000 0.427 301 N N 3.996 122.694 118.700 -0.003 0.000 2.527 301 N HA 0.221 5.014 4.740 0.089 0.000 0.236 301 N C 0.429 175.987 175.510 0.080 0.000 0.999 301 N CA -0.361 52.683 53.050 -0.010 0.000 0.935 301 N CB 1.433 39.934 38.487 0.024 0.000 1.132 301 N HN 0.863 nan 8.380 nan 0.000 0.511 302 I N 4.229 124.741 120.570 -0.096 0.000 2.502 302 I HA -0.172 4.051 4.170 0.089 0.000 0.258 302 I C 1.949 178.230 176.117 0.273 0.000 1.172 302 I CA 1.195 62.435 61.300 -0.099 0.000 1.430 302 I CB 0.078 37.964 38.000 -0.190 0.000 1.086 302 I HN 0.494 nan 8.210 nan 0.000 0.440 303 R N 0.178 120.781 120.500 0.171 0.000 2.235 303 R HA -0.056 4.338 4.340 0.089 0.000 0.213 303 R C 0.984 177.477 176.300 0.322 0.000 1.059 303 R CA 0.051 56.238 56.100 0.145 0.000 0.997 303 R CB -0.618 29.687 30.300 0.009 0.000 0.884 303 R HN 0.385 nan 8.270 nan 0.000 0.462 304 N N 1.221 120.126 118.700 0.342 0.000 2.412 304 N HA -0.076 4.718 4.740 0.089 0.000 0.258 304 N C 0.820 176.423 175.510 0.153 0.000 1.236 304 N CA 0.404 53.575 53.050 0.202 0.000 0.882 304 N CB 1.148 39.694 38.487 0.098 0.000 1.066 304 N HN 0.099 nan 8.380 nan 0.000 0.465 305 A N 5.100 127.957 122.820 0.062 0.000 1.986 305 A HA -0.236 4.137 4.320 0.089 0.000 0.220 305 A C 1.950 179.406 177.584 -0.213 0.000 1.171 305 A CA 1.840 53.866 52.037 -0.018 0.000 0.640 305 A CB -0.436 18.559 19.000 -0.009 0.000 0.811 305 A HN 0.921 nan 8.150 nan 0.000 0.451 306 R N -2.000 118.299 120.500 -0.335 0.000 2.341 306 R HA -0.027 4.366 4.340 0.089 0.000 0.213 306 R C 0.530 176.500 176.300 -0.550 0.000 1.082 306 R CA 1.460 57.282 56.100 -0.463 0.000 1.017 306 R CB -0.517 29.439 30.300 -0.573 0.000 0.860 306 R HN 0.417 nan 8.270 nan 0.000 0.473 307 F N 1.078 120.873 119.950 -0.259 0.000 2.695 307 F HA 0.205 4.788 4.527 0.093 0.000 0.303 307 F C 2.105 177.622 175.800 -0.472 0.000 1.091 307 F CA -0.059 57.768 58.000 -0.289 0.000 1.300 307 F CB 0.460 39.345 39.000 -0.193 0.000 1.071 307 F HN 0.112 nan 8.300 nan 0.000 0.578 308 S N 0.126 115.517 115.700 -0.515 0.000 2.419 308 S HA -0.183 4.341 4.470 0.089 0.000 0.235 308 S C 1.111 175.670 174.600 -0.068 0.000 1.019 308 S CA 1.500 59.470 58.200 -0.383 0.000 0.982 308 S CB -0.359 62.737 63.200 -0.174 0.000 0.789 308 S HN 0.564 nan 8.310 nan 0.000 0.490 309 E N 0.482 120.654 120.200 -0.047 0.000 2.812 309 E HA 0.203 4.606 4.350 0.089 0.000 0.211 309 E C -1.051 175.566 176.600 0.029 0.000 0.986 309 E CA -0.300 56.105 56.400 0.008 0.000 1.119 309 E CB 0.317 30.015 29.700 -0.003 0.000 1.046 309 E HN 0.338 nan 8.360 nan 0.000 0.474 310 D N 1.741 122.173 120.400 0.055 0.000 2.336 310 D HA 0.034 4.727 4.640 0.089 0.000 0.249 310 D C 0.836 177.189 176.300 0.089 0.000 1.213 310 D CA -0.157 53.897 54.000 0.091 0.000 0.870 310 D CB 0.966 41.886 40.800 0.200 0.000 1.076 310 D HN 0.052 nan 8.370 nan 0.000 0.483 311 L N 3.207 124.470 121.223 0.067 0.000 2.554 311 L HA 0.051 4.444 4.340 0.089 0.000 0.226 311 L C 1.087 177.992 176.870 0.058 0.000 1.137 311 L CA 0.726 55.603 54.840 0.062 0.000 0.863 311 L CB -0.588 41.497 42.059 0.042 0.000 0.985 311 L HN 0.246 nan 8.230 nan 0.000 0.451 312 K N 1.229 121.664 120.400 0.058 0.000 2.219 312 K HA 0.179 4.553 4.320 0.089 0.000 0.258 312 K C -2.068 174.555 176.600 0.039 0.000 1.008 312 K CA -1.568 54.748 56.287 0.048 0.000 0.928 312 K CB 0.099 32.630 32.500 0.051 0.000 0.983 312 K HN -0.057 nan 8.250 nan 0.000 0.484 313 P HA -0.031 nan 4.420 nan 0.000 0.274 313 P C 0.641 177.913 177.300 -0.048 0.000 1.256 313 P CA -0.412 62.700 63.100 0.021 0.000 0.795 313 P CB 0.517 32.243 31.700 0.044 0.000 1.038 314 L N -0.249 120.891 121.223 -0.139 0.000 2.021 314 L HA -0.109 4.285 4.340 0.089 0.000 0.215 314 L C 1.210 177.957 176.870 -0.205 0.000 1.074 314 L CA 1.977 56.631 54.840 -0.310 0.000 0.760 314 L CB -1.146 40.508 42.059 -0.675 0.000 0.889 314 L HN 0.538 nan 8.230 nan 0.000 0.433 315 D N -2.323 118.035 120.400 -0.071 0.000 2.787 315 D HA 0.091 4.784 4.640 0.089 0.000 0.246 315 D C 0.885 177.262 176.300 0.128 0.000 1.150 315 D CA 0.529 54.576 54.000 0.079 0.000 0.864 315 D CB 1.953 42.884 40.800 0.218 0.000 1.481 315 D HN 0.071 nan 8.370 nan 0.000 0.509 316 S N 2.744 118.524 115.700 0.133 0.000 2.440 316 S HA -0.163 4.360 4.470 0.089 0.000 0.238 316 S C 0.978 175.649 174.600 0.119 0.000 1.010 316 S CA 1.091 59.360 58.200 0.114 0.000 0.972 316 S CB -0.083 63.180 63.200 0.104 0.000 0.774 316 S HN 0.639 nan 8.310 nan 0.000 0.501 317 E N -0.328 119.976 120.200 0.174 0.000 2.399 317 E HA 0.199 4.603 4.350 0.089 0.000 0.205 317 E C 0.748 177.319 176.600 -0.049 0.000 0.906 317 E CA -0.152 56.298 56.400 0.082 0.000 0.998 317 E CB 0.018 29.771 29.700 0.088 0.000 1.002 317 E HN 0.491 nan 8.360 nan 0.000 0.501 318 C N 2.951 122.346 119.300 0.159 0.000 2.431 318 C HA -0.105 4.408 4.460 0.089 0.000 0.397 318 C C 1.463 176.439 174.990 -0.023 0.000 1.436 318 C CA 0.125 59.223 59.018 0.134 0.000 1.596 318 C CB -0.311 27.645 27.740 0.360 0.000 2.550 318 C HN 0.438 nan 8.230 nan 0.000 0.596 319 H N 3.660 122.861 119.070 0.218 0.000 2.551 319 H HA 0.112 4.720 4.556 0.086 0.000 0.271 319 H C 1.464 176.880 175.328 0.148 0.000 0.984 319 H CA 0.668 56.807 56.048 0.152 0.000 1.164 319 H CB -0.830 29.001 29.762 0.115 0.000 1.437 319 H HN 0.917 nan 8.280 nan 0.000 0.550 320 C N 0.817 120.277 119.300 0.266 0.000 2.727 320 C HA 0.429 4.942 4.460 0.089 0.000 0.401 320 C C 2.306 177.428 174.990 0.220 0.000 1.294 320 C CA 0.056 59.216 59.018 0.237 0.000 2.134 320 C CB 0.525 28.414 27.740 0.249 0.000 2.724 320 C HN 0.486 nan 8.230 nan 0.000 0.677 321 A N 2.567 125.509 122.820 0.204 0.000 1.978 321 A HA -0.046 4.328 4.320 0.089 0.000 0.220 321 A C 2.096 179.825 177.584 0.242 0.000 1.170 321 A CA 2.240 54.387 52.037 0.184 0.000 0.636 321 A CB -0.864 18.255 19.000 0.198 0.000 0.810 321 A HN 1.076 nan 8.150 nan 0.000 0.448 322 V N -1.181 118.952 119.914 0.365 0.000 2.358 322 V HA -0.288 3.886 4.120 0.089 0.000 0.246 322 V C 2.482 178.784 176.094 0.347 0.000 1.047 322 V CA 1.981 64.594 62.300 0.523 0.000 1.035 322 V CB -1.033 31.044 31.823 0.423 0.000 0.658 322 V HN 0.688 nan 8.190 nan 0.000 0.452 323 C N -0.229 119.219 119.300 0.247 0.000 2.456 323 C HA -0.081 4.433 4.460 0.089 0.000 0.279 323 C C 2.674 177.719 174.990 0.092 0.000 1.427 323 C CA 0.511 59.625 59.018 0.160 0.000 1.778 323 C CB -1.235 26.613 27.740 0.181 0.000 1.842 323 C HN 0.619 nan 8.230 nan 0.000 0.531 324 Q N 0.229 120.066 119.800 0.061 0.000 2.250 324 Q HA -0.024 4.370 4.340 0.089 0.000 0.200 324 Q C 1.958 177.869 176.000 -0.147 0.000 0.941 324 Q CA 0.905 56.698 55.803 -0.016 0.000 0.872 324 Q CB 0.104 28.838 28.738 -0.008 0.000 0.965 324 Q HN 0.672 nan 8.270 nan 0.000 0.480 325 K N -1.218 119.002 120.400 -0.300 0.000 2.350 325 K HA 0.087 4.461 4.320 0.089 0.000 0.196 325 K C 0.272 176.415 176.600 -0.760 0.000 1.084 325 K CA 0.215 56.071 56.287 -0.719 0.000 0.967 325 K CB 0.746 32.386 32.500 -1.435 0.000 0.950 325 K HN 0.019 nan 8.250 nan 0.000 0.512 326 W N 1.853 123.181 121.300 0.046 0.000 2.706 326 W HA 0.323 5.009 4.660 0.042 0.000 0.346 326 W C 0.286 176.847 176.519 0.071 0.000 1.071 326 W CA -0.997 56.386 57.345 0.063 0.000 1.206 326 W CB 1.370 30.934 29.460 0.175 0.000 1.413 326 W HN -0.107 nan 8.180 nan 0.000 0.542 327 S N 0.622 116.511 115.700 0.316 0.000 2.672 327 S HA 0.428 4.952 4.470 0.089 0.000 0.276 327 S C 0.964 175.682 174.600 0.197 0.000 1.207 327 S CA -0.596 57.723 58.200 0.200 0.000 1.002 327 S CB 2.112 65.407 63.200 0.158 0.000 0.998 327 S HN 0.478 nan 8.310 nan 0.000 0.542 328 R N 0.635 121.192 120.500 0.094 0.000 2.081 328 R HA -0.079 4.314 4.340 0.089 0.000 0.235 328 R C 2.601 178.975 176.300 0.124 0.000 1.131 328 R CA 1.455 57.566 56.100 0.019 0.000 0.960 328 R CB -1.095 29.165 30.300 -0.067 0.000 0.856 328 R HN 0.830 nan 8.270 nan 0.000 0.436 329 A N 0.552 123.469 122.820 0.163 0.000 1.917 329 A HA -0.256 4.118 4.320 0.089 0.000 0.219 329 A C 2.011 179.775 177.584 0.300 0.000 1.182 329 A CA 1.526 53.681 52.037 0.198 0.000 0.633 329 A CB -0.752 18.340 19.000 0.152 0.000 0.819 329 A HN 0.468 nan 8.150 nan 0.000 0.448 330 Y N 0.329 120.729 120.300 0.167 0.000 2.163 330 Y HA -0.099 4.499 4.550 0.081 0.000 0.288 330 Y C 2.003 177.996 175.900 0.155 0.000 1.136 330 Y CA 1.492 59.703 58.100 0.185 0.000 1.147 330 Y CB -0.291 38.290 38.460 0.201 0.000 0.987 330 Y HN 0.265 nan 8.280 nan 0.000 0.509 331 I N -0.509 120.098 120.570 0.061 0.000 2.394 331 I HA -0.306 3.917 4.170 0.089 0.000 0.251 331 I C 2.376 178.438 176.117 -0.092 0.000 1.136 331 I CA 1.703 62.932 61.300 -0.119 0.000 1.425 331 I CB -0.573 37.394 38.000 -0.054 0.000 1.079 331 I HN 0.303 nan 8.210 nan 0.000 0.425 332 H N 0.564 119.600 119.070 -0.055 0.000 2.290 332 H HA -0.300 4.309 4.556 0.088 0.000 0.298 332 H C 2.395 177.706 175.328 -0.029 0.000 1.087 332 H CA 2.503 58.542 56.048 -0.015 0.000 1.291 332 H CB -0.247 29.566 29.762 0.085 0.000 1.369 332 H HN 0.406 nan 8.280 nan 0.000 0.492 333 H N -0.416 118.623 119.070 -0.052 0.000 2.290 333 H HA -0.120 4.488 4.556 0.087 0.000 0.298 333 H C 2.028 177.215 175.328 -0.235 0.000 1.087 333 H CA 1.982 57.951 56.048 -0.132 0.000 1.291 333 H CB -0.536 29.211 29.762 -0.024 0.000 1.369 333 H HN 0.343 nan 8.280 nan 0.000 0.492 334 L N 0.302 121.169 121.223 -0.594 0.000 2.012 334 L HA -0.184 4.209 4.340 0.089 0.000 0.210 334 L C 2.455 179.067 176.870 -0.429 0.000 1.073 334 L CA 1.337 55.809 54.840 -0.615 0.000 0.748 334 L CB -0.910 40.806 42.059 -0.573 0.000 0.891 334 L HN 0.450 nan 8.230 nan 0.000 0.431 335 I N -0.753 119.617 120.570 -0.334 0.000 2.252 335 I HA -0.251 3.973 4.170 0.089 0.000 0.245 335 I C 2.559 178.521 176.117 -0.257 0.000 1.102 335 I CA 1.240 62.389 61.300 -0.252 0.000 1.385 335 I CB -1.006 36.876 38.000 -0.197 0.000 1.064 335 I HN 0.330 nan 8.210 nan 0.000 0.414 336 R N 0.582 120.889 120.500 -0.322 0.000 2.189 336 R HA -0.017 4.376 4.340 0.089 0.000 0.223 336 R C 1.977 178.137 176.300 -0.233 0.000 1.092 336 R CA 1.140 57.077 56.100 -0.273 0.000 0.989 336 R CB -0.177 29.922 30.300 -0.336 0.000 0.876 336 R HN 0.314 nan 8.270 nan 0.000 0.457 337 A N 0.109 122.738 122.820 -0.318 0.000 2.251 337 A HA 0.222 4.595 4.320 0.089 0.000 0.209 337 A C 1.328 178.789 177.584 -0.204 0.000 1.187 337 A CA 0.584 52.457 52.037 -0.273 0.000 0.823 337 A CB 0.010 18.749 19.000 -0.435 0.000 0.846 337 A HN 0.386 nan 8.150 nan 0.000 0.486 338 G N -0.101 108.579 108.800 -0.199 0.000 2.198 338 G HA2 -0.223 3.790 3.960 0.089 0.000 0.260 338 G HA3 -0.223 3.790 3.960 0.089 0.000 0.260 338 G C -0.185 174.628 174.900 -0.145 0.000 1.025 338 G CA 0.347 45.358 45.100 -0.148 0.000 0.769 338 G HN 0.507 nan 8.290 nan 0.000 0.507 339 E N -0.759 119.326 120.200 -0.191 0.000 2.354 339 E HA 0.350 4.754 4.350 0.089 0.000 0.269 339 E C 1.809 178.322 176.600 -0.146 0.000 1.036 339 E CA -0.606 55.694 56.400 -0.167 0.000 0.876 339 E CB 0.791 30.363 29.700 -0.213 0.000 1.009 339 E HN 0.270 nan 8.360 nan 0.000 0.416 340 I N 1.920 122.425 120.570 -0.108 0.000 2.208 340 I HA -0.302 3.921 4.170 0.089 0.000 0.245 340 I C 2.244 178.293 176.117 -0.113 0.000 1.097 340 I CA 0.731 61.975 61.300 -0.093 0.000 1.363 340 I CB -0.177 37.784 38.000 -0.066 0.000 1.051 340 I HN 0.409 nan 8.210 nan 0.000 0.413 341 L N 1.172 122.316 121.223 -0.132 0.000 2.127 341 L HA -0.129 4.264 4.340 0.089 0.000 0.211 341 L C 2.277 179.019 176.870 -0.215 0.000 1.089 341 L CA 2.062 56.800 54.840 -0.169 0.000 0.757 341 L CB -1.195 40.758 42.059 -0.177 0.000 0.899 341 L HN 0.211 nan 8.230 nan 0.000 0.434 342 G N -1.070 107.594 108.800 -0.227 0.000 2.459 342 G HA2 -0.287 3.726 3.960 0.089 0.000 0.217 342 G HA3 -0.287 3.726 3.960 0.089 0.000 0.217 342 G C 1.614 176.420 174.900 -0.157 0.000 1.183 342 G CA 0.866 45.828 45.100 -0.231 0.000 0.776 342 G HN 0.617 nan 8.290 nan 0.000 0.552 343 A N 0.424 123.170 122.820 -0.124 0.000 1.902 343 A HA 0.019 4.393 4.320 0.089 0.000 0.217 343 A C 2.487 180.033 177.584 -0.063 0.000 1.181 343 A CA 1.902 53.890 52.037 -0.082 0.000 0.623 343 A CB -0.365 18.594 19.000 -0.069 0.000 0.818 343 A HN 0.400 nan 8.150 nan 0.000 0.443 344 M N -1.223 118.330 119.600 -0.079 0.000 2.080 344 M HA -0.149 4.385 4.480 0.089 0.000 0.260 344 M C 1.971 178.244 176.300 -0.046 0.000 1.068 344 M CA 1.335 56.600 55.300 -0.060 0.000 1.109 344 M CB -0.420 32.133 32.600 -0.078 0.000 1.342 344 M HN 0.328 nan 8.290 nan 0.000 0.405 345 L N -0.433 120.730 121.223 -0.099 0.000 2.056 345 L HA -0.122 4.271 4.340 0.089 0.000 0.207 345 L C 2.433 179.322 176.870 0.031 0.000 1.078 345 L CA 1.673 56.475 54.840 -0.064 0.000 0.749 345 L CB -0.868 41.080 42.059 -0.184 0.000 0.901 345 L HN 0.340 nan 8.230 nan 0.000 0.433 346 M N -1.261 118.336 119.600 -0.006 0.000 2.117 346 M HA -0.151 4.383 4.480 0.089 0.000 0.262 346 M C 2.172 178.533 176.300 0.102 0.000 1.065 346 M CA 1.631 56.953 55.300 0.036 0.000 1.114 346 M CB -1.356 31.228 32.600 -0.026 0.000 1.361 346 M HN 0.242 nan 8.290 nan 0.000 0.408 347 T N -0.181 114.410 114.554 0.061 0.000 2.777 347 T HA -0.153 4.250 4.350 0.089 0.000 0.266 347 T C 1.762 176.520 174.700 0.097 0.000 1.040 347 T CA 1.440 63.582 62.100 0.070 0.000 1.141 347 T CB -0.150 68.737 68.868 0.031 0.000 0.868 347 T HN 0.466 nan 8.240 nan 0.000 0.444 348 E N 0.192 120.455 120.200 0.105 0.000 2.051 348 E HA -0.244 4.159 4.350 0.089 0.000 0.192 348 E C 2.091 178.788 176.600 0.162 0.000 0.991 348 E CA 1.301 57.778 56.400 0.128 0.000 0.799 348 E CB -0.106 29.678 29.700 0.141 0.000 0.748 348 E HN 0.661 nan 8.360 nan 0.000 0.449 349 H N 0.689 119.835 119.070 0.127 0.000 2.293 349 H HA -0.094 4.513 4.556 0.084 0.000 0.300 349 H C 1.940 177.387 175.328 0.197 0.000 1.082 349 H CA 2.369 58.508 56.048 0.152 0.000 1.308 349 H CB -0.180 29.649 29.762 0.112 0.000 1.375 349 H HN 0.121 nan 8.280 nan 0.000 0.495 350 N N 0.376 119.116 118.700 0.066 0.000 2.104 350 N HA -0.145 4.648 4.740 0.089 0.000 0.190 350 N C 2.162 177.771 175.510 0.166 0.000 1.024 350 N CA 1.628 54.773 53.050 0.158 0.000 0.853 350 N CB -0.274 38.407 38.487 0.323 0.000 1.008 350 N HN 0.476 nan 8.380 nan 0.000 0.424 351 I N 0.728 121.357 120.570 0.098 0.000 2.315 351 I HA -0.195 4.029 4.170 0.089 0.000 0.248 351 I C 2.189 178.361 176.117 0.091 0.000 1.117 351 I CA 0.748 62.097 61.300 0.082 0.000 1.404 351 I CB -0.242 37.812 38.000 0.090 0.000 1.071 351 I HN 0.065 nan 8.210 nan 0.000 0.419 352 A N 0.694 123.555 122.820 0.067 0.000 1.930 352 A HA -0.255 4.118 4.320 0.089 0.000 0.217 352 A C 2.211 179.802 177.584 0.013 0.000 1.175 352 A CA 1.289 53.364 52.037 0.064 0.000 0.627 352 A CB -0.922 18.131 19.000 0.089 0.000 0.815 352 A HN 0.441 nan 8.150 nan 0.000 0.443 353 F N -0.704 119.114 119.950 -0.219 0.000 2.126 353 F HA -0.209 4.369 4.527 0.085 0.000 0.299 353 F C 2.086 177.704 175.800 -0.303 0.000 1.096 353 F CA 1.810 59.624 58.000 -0.310 0.000 1.255 353 F CB -0.422 38.298 39.000 -0.466 0.000 0.997 353 F HN 0.304 nan 8.300 nan 0.000 0.479 354 Y N 0.564 120.652 120.300 -0.354 0.000 2.181 354 Y HA -0.247 4.356 4.550 0.088 0.000 0.288 354 Y C 2.624 178.277 175.900 -0.411 0.000 1.146 354 Y CA 1.815 59.563 58.100 -0.586 0.000 1.164 354 Y CB -0.707 37.178 38.460 -0.960 0.000 0.982 354 Y HN 0.097 nan 8.280 nan 0.000 0.515 355 Q N 0.014 119.784 119.800 -0.050 0.000 2.167 355 Q HA -0.205 4.189 4.340 0.089 0.000 0.202 355 Q C 2.115 178.093 176.000 -0.037 0.000 0.970 355 Q CA 1.355 57.169 55.803 0.019 0.000 0.855 355 Q CB -0.420 28.372 28.738 0.090 0.000 0.911 355 Q HN 0.622 nan 8.270 nan 0.000 0.438 356 Q N 0.047 119.800 119.800 -0.078 0.000 2.119 356 Q HA -0.122 4.271 4.340 0.089 0.000 0.201 356 Q C 2.061 178.032 176.000 -0.048 0.000 0.972 356 Q CA 0.770 56.564 55.803 -0.014 0.000 0.847 356 Q CB -0.086 28.695 28.738 0.072 0.000 0.903 356 Q HN 0.197 nan 8.270 nan 0.000 0.433 357 L N -0.008 121.074 121.223 -0.235 0.000 2.046 357 L HA -0.178 4.216 4.340 0.089 0.000 0.208 357 L C 1.915 178.678 176.870 -0.178 0.000 1.077 357 L CA 1.698 56.418 54.840 -0.201 0.000 0.747 357 L CB -0.300 41.411 42.059 -0.579 0.000 0.896 357 L HN 0.215 nan 8.230 nan 0.000 0.432 358 M N -0.994 118.511 119.600 -0.158 0.000 2.175 358 M HA -0.155 4.378 4.480 0.089 0.000 0.264 358 M C 2.304 178.545 176.300 -0.099 0.000 1.063 358 M CA 1.462 56.708 55.300 -0.089 0.000 1.119 358 M CB -1.471 31.139 32.600 0.017 0.000 1.377 358 M HN 0.390 nan 8.290 nan 0.000 0.415 359 Q N 1.063 120.811 119.800 -0.086 0.000 2.084 359 Q HA -0.101 4.293 4.340 0.089 0.000 0.202 359 Q C 1.895 177.791 176.000 -0.174 0.000 0.978 359 Q CA 1.822 57.571 55.803 -0.090 0.000 0.844 359 Q CB -0.114 28.597 28.738 -0.045 0.000 0.898 359 Q HN 0.462 nan 8.270 nan 0.000 0.426 360 K N -0.393 119.859 120.400 -0.247 0.000 2.147 360 K HA -0.067 4.306 4.320 0.089 0.000 0.205 360 K C 2.053 178.251 176.600 -0.671 0.000 1.049 360 K CA 1.315 57.313 56.287 -0.481 0.000 0.936 360 K CB -0.127 32.011 32.500 -0.605 0.000 0.722 360 K HN 0.273 nan 8.250 nan 0.000 0.446 361 I N 0.689 120.964 120.570 -0.490 0.000 2.202 361 I HA -0.260 3.964 4.170 0.089 0.000 0.242 361 I C 2.367 178.303 176.117 -0.301 0.000 1.091 361 I CA 1.169 62.268 61.300 -0.335 0.000 1.368 361 I CB -0.175 37.724 38.000 -0.168 0.000 1.058 361 I HN 0.126 nan 8.210 nan 0.000 0.410 362 R N 0.637 121.001 120.500 -0.226 0.000 2.081 362 R HA -0.172 4.221 4.340 0.089 0.000 0.235 362 R C 1.900 178.107 176.300 -0.155 0.000 1.131 362 R CA 1.666 57.664 56.100 -0.171 0.000 0.960 362 R CB -0.433 29.804 30.300 -0.106 0.000 0.856 362 R HN 0.366 nan 8.270 nan 0.000 0.436 363 D N 0.221 120.523 120.400 -0.162 0.000 2.097 363 D HA -0.122 4.571 4.640 0.089 0.000 0.197 363 D C 2.081 178.313 176.300 -0.112 0.000 0.984 363 D CA 1.853 55.776 54.000 -0.129 0.000 0.826 363 D CB -0.305 40.413 40.800 -0.137 0.000 0.973 363 D HN 0.204 nan 8.370 nan 0.000 0.460 364 S N 0.289 115.901 115.700 -0.147 0.000 2.382 364 S HA -0.106 4.417 4.470 0.089 0.000 0.228 364 S C 2.246 176.870 174.600 0.041 0.000 1.027 364 S CA 0.579 58.760 58.200 -0.033 0.000 0.991 364 S CB -0.581 62.621 63.200 0.004 0.000 0.823 364 S HN 0.255 nan 8.310 nan 0.000 0.469 365 I N 1.768 122.311 120.570 -0.045 0.000 2.233 365 I HA -0.112 4.112 4.170 0.089 0.000 0.243 365 I C 2.649 178.742 176.117 -0.041 0.000 1.093 365 I CA 1.157 62.420 61.300 -0.061 0.000 1.380 365 I CB -0.609 37.255 38.000 -0.227 0.000 1.067 365 I HN 0.294 nan 8.210 nan 0.000 0.413 366 S N 0.415 116.077 115.700 -0.063 0.000 2.400 366 S HA -0.194 4.329 4.470 0.089 0.000 0.232 366 S C 1.522 176.106 174.600 -0.027 0.000 1.025 366 S CA 1.329 59.499 58.200 -0.050 0.000 0.993 366 S CB -0.322 62.843 63.200 -0.059 0.000 0.808 366 S HN 0.501 nan 8.310 nan 0.000 0.478 367 E N 0.020 120.210 120.200 -0.016 0.000 2.463 367 E HA 0.274 4.678 4.350 0.089 0.000 0.193 367 E C 1.003 177.615 176.600 0.021 0.000 1.041 367 E CA 0.105 56.504 56.400 -0.001 0.000 0.879 367 E CB 0.212 29.909 29.700 -0.005 0.000 0.997 367 E HN 0.467 nan 8.360 nan 0.000 0.478 368 G N 3.118 111.939 108.800 0.035 0.000 2.225 368 G HA2 -0.354 3.659 3.960 0.089 0.000 0.267 368 G HA3 -0.354 3.659 3.960 0.089 0.000 0.267 368 G C 0.592 175.541 174.900 0.082 0.000 1.024 368 G CA 0.862 45.996 45.100 0.058 0.000 0.784 368 G HN 0.444 nan 8.290 nan 0.000 0.507 369 R N -1.553 119.011 120.500 0.108 0.000 2.642 369 R HA 0.476 4.870 4.340 0.089 0.000 0.435 369 R C 1.288 177.703 176.300 0.193 0.000 1.046 369 R CA -0.200 55.971 56.100 0.117 0.000 1.103 369 R CB -0.163 30.188 30.300 0.084 0.000 1.425 369 R HN 0.214 nan 8.270 nan 0.000 0.586 370 F N 1.701 121.690 119.950 0.065 0.000 2.113 370 F HA -0.085 4.495 4.527 0.088 0.000 0.297 370 F C 2.298 178.191 175.800 0.155 0.000 1.103 370 F CA 1.797 59.864 58.000 0.112 0.000 1.248 370 F CB -0.268 38.768 39.000 0.060 0.000 0.999 370 F HN 0.181 nan 8.300 nan 0.000 0.475 371 S N -0.377 115.271 115.700 -0.087 0.000 2.387 371 S HA -0.316 4.208 4.470 0.089 0.000 0.230 371 S C 2.099 176.611 174.600 -0.146 0.000 1.035 371 S CA 1.754 59.832 58.200 -0.202 0.000 1.014 371 S CB -0.549 62.623 63.200 -0.046 0.000 0.836 371 S HN 0.615 nan 8.310 nan 0.000 0.466 372 Q N 0.048 119.827 119.800 -0.034 0.000 2.123 372 Q HA -0.019 4.374 4.340 0.089 0.000 0.199 372 Q C 1.730 177.722 176.000 -0.013 0.000 0.966 372 Q CA 1.781 57.578 55.803 -0.010 0.000 0.845 372 Q CB -0.773 27.985 28.738 0.033 0.000 0.907 372 Q HN 0.654 nan 8.270 nan 0.000 0.439 373 F N 0.423 120.318 119.950 -0.091 0.000 2.134 373 F HA -0.106 4.474 4.527 0.088 0.000 0.299 373 F C 1.873 177.630 175.800 -0.071 0.000 1.097 373 F CA 1.659 59.622 58.000 -0.061 0.000 1.264 373 F CB -0.751 38.241 39.000 -0.014 0.000 1.001 373 F HN 0.137 nan 8.300 nan 0.000 0.479 374 A N 0.108 122.703 122.820 -0.374 0.000 1.908 374 A HA -0.285 4.088 4.320 0.089 0.000 0.218 374 A C 2.299 179.771 177.584 -0.188 0.000 1.181 374 A CA 1.874 53.684 52.037 -0.378 0.000 0.627 374 A CB -1.158 17.569 19.000 -0.454 0.000 0.818 374 A HN 0.643 nan 8.150 nan 0.000 0.445 375 Q N -0.573 119.135 119.800 -0.153 0.000 2.084 375 Q HA -0.227 4.166 4.340 0.089 0.000 0.202 375 Q C 1.231 177.186 176.000 -0.075 0.000 0.978 375 Q CA 1.832 57.592 55.803 -0.072 0.000 0.844 375 Q CB -0.185 28.521 28.738 -0.053 0.000 0.898 375 Q HN 0.611 nan 8.270 nan 0.000 0.426 376 D N -0.043 120.282 120.400 -0.125 0.000 2.144 376 D HA -0.143 4.550 4.640 0.089 0.000 0.200 376 D C 1.581 177.794 176.300 -0.145 0.000 0.978 376 D CA 0.809 54.740 54.000 -0.115 0.000 0.833 376 D CB -0.386 40.352 40.800 -0.105 0.000 0.961 376 D HN 0.288 nan 8.370 nan 0.000 0.470 377 F N 2.302 121.987 119.950 -0.442 0.000 2.075 377 F HA -0.149 4.430 4.527 0.088 0.000 0.297 377 F C 2.288 178.015 175.800 -0.122 0.000 1.113 377 F CA 1.504 59.276 58.000 -0.381 0.000 1.218 377 F CB -0.072 38.518 39.000 -0.683 0.000 0.984 377 F HN -0.224 nan 8.300 nan 0.000 0.472 378 R N 0.432 120.826 120.500 -0.178 0.000 2.081 378 R HA -0.119 4.275 4.340 0.089 0.000 0.235 378 R C 2.490 178.801 176.300 0.019 0.000 1.131 378 R CA 1.229 57.295 56.100 -0.057 0.000 0.960 378 R CB -1.050 29.396 30.300 0.243 0.000 0.856 378 R HN 0.435 nan 8.270 nan 0.000 0.436 379 A N 1.293 124.112 122.820 -0.002 0.000 1.883 379 A HA -0.195 4.178 4.320 0.089 0.000 0.217 379 A C 2.192 179.769 177.584 -0.011 0.000 1.186 379 A CA 1.320 53.369 52.037 0.019 0.000 0.624 379 A CB -0.430 18.570 19.000 -0.001 0.000 0.822 379 A HN 0.159 nan 8.150 nan 0.000 0.444 380 R N -2.458 118.000 120.500 -0.071 0.000 2.080 380 R HA -0.068 4.325 4.340 0.089 0.000 0.222 380 R C 2.050 178.281 176.300 -0.115 0.000 1.107 380 R CA 1.329 57.395 56.100 -0.056 0.000 0.980 380 R CB -0.459 29.835 30.300 -0.011 0.000 0.879 380 R HN 0.600 nan 8.270 nan 0.000 0.439 381 Y N 0.156 120.166 120.300 -0.484 0.000 2.256 381 Y HA -0.144 4.458 4.550 0.088 0.000 0.288 381 Y C 0.125 175.638 175.900 -0.645 0.000 1.155 381 Y CA 1.205 58.873 58.100 -0.719 0.000 1.203 381 Y CB 0.021 37.606 38.460 -1.458 0.000 0.980 381 Y HN -0.127 nan 8.280 nan 0.000 0.530 382 F N 0.000 119.882 119.950 -0.114 0.000 2.286 382 F HA 0.000 4.581 4.527 0.091 0.000 0.279 382 F CA 0.000 57.935 58.000 -0.108 0.000 1.383 382 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574