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 2eex_1_A DATA FIRST_RESID 7 DATA SEQUENCE AKVVDIRIDT SAERKPISPY IYGSNQELDA TVTAKRFGGN RTTGYNWENN DATA SEQUENCE FSNAGSDWLH YSDTYLLEDG GVPKGEWSTP ASVVTTFHDK ALSKNVPYTL DATA SEQUENCE ITLQAAGYVS ADGNGPVSQE ETAPSSRWKE VKFEKGAPFS LTPDTEDDYV DATA SEQUENCE YMDEFVNYLV NKYGNASTPT GIKGYSIDNQ PALWSHTHPR IHPDNVTAKE DATA SEQUENCE LIEKSVALSK AVKKVDPYAE IFGPALYGFA AYETLQSAPD WGTEGEGYRW DATA SEQUENCE FIDYYLDKMK KASDEEGKRL LDVLDVHWYP EARGGGERIC FGADPRNIET DATA SEQUENCE NKARLQAPRT LWDPTYIEDS WIGQWKKDFL PILPNLLDSI EKYYPGTKLA DATA SEQUENCE ITEYDYGGGN HITGGIAQAD VLGIFGKYGV YLATFWGDAS NNYTEAGINL DATA SEQUENCE YTNYDGKGGK FGDTSVKCET SDIEVSSAYA SIVGEDDSKL HIILLNKNYD DATA SEQUENCE QPTTFNFSID SSKNYTIGNV WAFDRGSSNI TQRTPIVNIK DNTFTYTVPA DATA SEQUENCE LTACHIVLE 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.539 177.584 -0.075 0.000 1.274 7 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 7 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 8 K N 1.843 122.185 120.400 -0.098 0.000 2.316 8 K HA 0.560 4.885 4.320 0.007 0.000 0.289 8 K C -0.815 175.666 176.600 -0.199 0.000 1.070 8 K CA 0.098 56.306 56.287 -0.132 0.000 0.928 8 K CB 0.641 33.061 32.500 -0.133 0.000 1.039 8 K HN 0.540 nan 8.250 nan 0.000 0.480 9 V N 5.248 125.053 119.914 -0.180 0.000 2.459 9 V HA 0.523 4.648 4.120 0.007 0.000 0.295 9 V C -0.709 175.249 176.094 -0.228 0.000 1.029 9 V CA -0.937 61.237 62.300 -0.209 0.000 0.874 9 V CB 1.814 33.560 31.823 -0.127 0.000 0.985 9 V HN 0.499 nan 8.190 nan 0.000 0.438 10 V N 3.324 123.049 119.914 -0.315 0.000 2.638 10 V HA 0.483 4.608 4.120 0.007 0.000 0.306 10 V C -0.957 175.058 176.094 -0.132 0.000 1.052 10 V CA -0.807 61.358 62.300 -0.224 0.000 0.885 10 V CB 2.297 33.950 31.823 -0.283 0.000 0.999 10 V HN 0.830 nan 8.190 nan 0.000 0.424 11 D N 4.476 124.815 120.400 -0.101 0.000 2.177 11 D HA 0.488 5.132 4.640 0.007 0.000 0.247 11 D C -0.635 175.555 176.300 -0.182 0.000 1.063 11 D CA -0.183 53.738 54.000 -0.131 0.000 0.867 11 D CB 2.221 42.961 40.800 -0.099 0.000 1.168 11 D HN 0.156 nan 8.370 nan 0.000 0.445 12 I N 2.207 122.564 120.570 -0.356 0.000 2.418 12 I HA 0.280 4.454 4.170 0.007 0.000 0.287 12 I C 0.182 176.114 176.117 -0.309 0.000 1.008 12 I CA -0.563 60.461 61.300 -0.461 0.000 1.104 12 I CB 1.321 38.675 38.000 -1.078 0.000 1.264 12 I HN 0.087 nan 8.210 nan 0.000 0.438 13 R N 6.705 127.109 120.500 -0.161 0.000 2.393 13 R HA 0.759 5.103 4.340 0.007 0.000 0.315 13 R C -0.852 175.432 176.300 -0.027 0.000 0.952 13 R CA -0.633 55.425 56.100 -0.071 0.000 0.842 13 R CB 2.431 32.700 30.300 -0.051 0.000 1.163 13 R HN 0.483 nan 8.270 nan 0.000 0.450 14 I N 1.393 121.979 120.570 0.026 0.000 2.569 14 I HA 0.263 4.438 4.170 0.007 0.000 0.296 14 I C -0.648 175.501 176.117 0.054 0.000 1.028 14 I CA -0.683 60.645 61.300 0.047 0.000 1.082 14 I CB 2.237 40.293 38.000 0.092 0.000 1.264 14 I HN 0.467 nan 8.210 nan 0.000 0.429 15 D N 3.383 123.808 120.400 0.042 0.000 2.421 15 D HA 0.119 4.764 4.640 0.007 0.000 0.254 15 D C 0.946 177.272 176.300 0.043 0.000 1.238 15 D CA -0.324 53.702 54.000 0.043 0.000 0.919 15 D CB 1.478 42.293 40.800 0.025 0.000 1.152 15 D HN 0.683 nan 8.370 nan 0.000 0.552 16 T N -0.372 114.222 114.554 0.065 0.000 3.025 16 T HA -0.143 4.211 4.350 0.007 0.000 0.270 16 T C 1.464 176.188 174.700 0.039 0.000 1.126 16 T CA 1.376 63.513 62.100 0.061 0.000 1.105 16 T CB -0.058 68.872 68.868 0.104 0.000 0.884 16 T HN 0.225 nan 8.240 nan 0.000 0.522 17 S N 0.152 115.871 115.700 0.032 0.000 2.511 17 S HA 0.632 5.106 4.470 0.007 0.000 0.214 17 S C 0.798 175.405 174.600 0.012 0.000 0.997 17 S CA -0.256 57.956 58.200 0.020 0.000 0.908 17 S CB 0.006 63.217 63.200 0.017 0.000 0.803 17 S HN 0.765 nan 8.310 nan 0.000 0.504 18 A N 1.239 124.066 122.820 0.012 0.000 2.312 18 A HA 0.688 5.012 4.320 0.007 0.000 0.328 18 A C 0.332 177.914 177.584 -0.002 0.000 1.158 18 A CA -0.526 51.514 52.037 0.005 0.000 0.821 18 A CB 0.195 19.198 19.000 0.005 0.000 1.170 18 A HN 0.399 nan 8.150 nan 0.000 0.490 19 E N -0.238 119.958 120.200 -0.007 0.000 2.440 19 E HA -0.192 4.162 4.350 0.007 0.000 0.246 19 E C -0.344 176.244 176.600 -0.020 0.000 1.165 19 E CA 0.660 57.050 56.400 -0.017 0.000 0.726 19 E CB -1.159 28.524 29.700 -0.028 0.000 1.271 19 E HN 0.673 nan 8.360 nan 0.000 0.397 20 R N 1.519 122.012 120.500 -0.011 0.000 2.449 20 R HA 0.149 4.494 4.340 0.007 0.000 0.296 20 R C 0.373 176.664 176.300 -0.014 0.000 1.047 20 R CA 0.686 56.779 56.100 -0.011 0.000 1.018 20 R CB 0.355 30.652 30.300 -0.005 0.000 0.962 20 R HN 0.173 nan 8.270 nan 0.000 0.428 21 K N 2.641 123.030 120.400 -0.018 0.000 2.543 21 K HA 0.401 4.725 4.320 0.007 0.000 0.255 21 K C -3.014 173.579 176.600 -0.012 0.000 0.934 21 K CA -2.080 54.197 56.287 -0.016 0.000 0.810 21 K CB 2.435 34.919 32.500 -0.027 0.000 1.315 21 K HN 0.228 nan 8.250 nan 0.000 0.433 22 P HA 0.123 nan 4.420 nan 0.000 0.271 22 P C -0.471 176.829 177.300 -0.000 0.000 1.216 22 P CA -0.075 63.023 63.100 -0.003 0.000 0.771 22 P CB 0.697 32.398 31.700 0.003 0.000 0.864 23 I N 1.888 122.459 120.570 0.002 0.000 2.304 23 I HA 0.081 4.255 4.170 0.007 0.000 0.291 23 I C 1.207 177.300 176.117 -0.040 0.000 1.018 23 I CA -0.544 60.761 61.300 0.009 0.000 1.260 23 I CB 1.085 39.136 38.000 0.085 0.000 1.390 23 I HN 0.338 nan 8.210 nan 0.000 0.475 24 S N 8.809 124.463 115.700 -0.076 0.000 2.546 24 S HA 0.115 4.589 4.470 0.007 0.000 0.290 24 S C -0.936 173.476 174.600 -0.312 0.000 1.290 24 S CA -1.027 57.067 58.200 -0.176 0.000 1.069 24 S CB 0.653 63.784 63.200 -0.116 0.000 0.846 24 S HN 0.486 nan 8.310 nan 0.000 0.495 25 P HA -0.065 nan 4.420 nan 0.000 0.230 25 P C 0.123 177.229 177.300 -0.323 0.000 1.158 25 P CA 0.979 63.862 63.100 -0.362 0.000 0.769 25 P CB -0.110 31.333 31.700 -0.427 0.000 0.807 26 Y N 0.194 120.388 120.300 -0.177 0.000 2.471 26 Y HA 0.162 4.717 4.550 0.008 0.000 0.286 26 Y C 2.221 177.949 175.900 -0.287 0.000 1.188 26 Y CA -0.422 57.533 58.100 -0.241 0.000 1.286 26 Y CB -1.310 36.857 38.460 -0.488 0.000 1.072 26 Y HN -0.010 nan 8.280 nan 0.000 0.517 27 I N -3.775 116.592 120.570 -0.339 0.000 3.111 27 I HA -0.074 4.101 4.170 0.007 0.000 0.272 27 I C 0.112 176.051 176.117 -0.296 0.000 1.268 27 I CA 0.789 61.863 61.300 -0.377 0.000 1.467 27 I CB -0.434 37.266 38.000 -0.500 0.000 1.087 27 I HN -0.046 nan 8.210 nan 0.000 0.467 28 Y N 2.746 123.092 120.300 0.076 0.000 2.882 28 Y HA 0.601 5.155 4.550 0.008 0.000 0.361 28 Y C 1.213 177.188 175.900 0.124 0.000 1.058 28 Y CA -0.821 57.333 58.100 0.089 0.000 1.575 28 Y CB -0.421 38.070 38.460 0.051 0.000 1.383 28 Y HN 0.102 nan 8.280 nan 0.000 0.515 29 G N 0.069 109.011 108.800 0.238 0.000 2.557 29 G HA2 0.600 4.565 3.960 0.007 0.000 0.302 29 G HA3 0.600 4.565 3.960 0.007 0.000 0.302 29 G C -0.584 174.452 174.900 0.226 0.000 1.311 29 G CA -0.510 44.715 45.100 0.207 0.000 1.030 29 G HN 0.251 nan 8.290 nan 0.000 0.509 30 S N -1.844 113.965 115.700 0.181 0.000 2.607 30 S HA 0.409 4.883 4.470 0.007 0.000 0.273 30 S C 0.143 174.823 174.600 0.133 0.000 1.148 30 S CA -0.901 57.402 58.200 0.173 0.000 0.833 30 S CB 1.980 65.280 63.200 0.166 0.000 1.130 30 S HN 0.435 nan 8.310 nan 0.000 0.470 31 N N 0.119 118.852 118.700 0.055 0.000 2.436 31 N HA 0.105 4.850 4.740 0.007 0.000 0.178 31 N C -0.059 175.436 175.510 -0.025 0.000 1.026 31 N CA 0.716 53.787 53.050 0.035 0.000 0.880 31 N CB -0.040 38.401 38.487 -0.078 0.000 1.061 31 N HN 0.553 nan 8.380 nan 0.000 0.434 32 Q N 0.892 120.596 119.800 -0.160 0.000 2.169 32 Q HA 0.274 4.619 4.340 0.007 0.000 0.234 32 Q C -0.572 175.407 176.000 -0.035 0.000 0.980 32 Q CA -0.134 55.591 55.803 -0.130 0.000 0.941 32 Q CB 0.857 29.452 28.738 -0.237 0.000 1.199 32 Q HN 0.068 nan 8.270 nan 0.000 0.496 33 E N 0.866 121.045 120.200 -0.034 0.000 2.129 33 E HA 0.238 4.593 4.350 0.007 0.000 0.283 33 E C -0.640 175.952 176.600 -0.014 0.000 1.080 33 E CA -0.047 56.334 56.400 -0.033 0.000 0.867 33 E CB 0.335 30.012 29.700 -0.039 0.000 1.056 33 E HN 0.289 nan 8.360 nan 0.000 0.404 34 L N 2.028 123.250 121.223 -0.002 0.000 2.332 34 L HA 0.319 4.664 4.340 0.007 0.000 0.269 34 L C 0.316 177.179 176.870 -0.012 0.000 1.016 34 L CA -0.963 53.882 54.840 0.010 0.000 0.809 34 L CB 1.148 43.229 42.059 0.037 0.000 1.280 34 L HN 0.386 nan 8.230 nan 0.000 0.447 35 D N 2.234 122.623 120.400 -0.019 0.000 2.896 35 D HA 0.460 5.104 4.640 0.007 0.000 0.240 35 D C -0.276 175.998 176.300 -0.045 0.000 1.193 35 D CA 0.292 54.271 54.000 -0.035 0.000 0.983 35 D CB 0.677 41.451 40.800 -0.042 0.000 1.074 35 D HN 0.545 nan 8.370 nan 0.000 0.496 36 A N -0.036 122.764 122.820 -0.034 0.000 2.608 36 A HA 0.508 4.832 4.320 0.007 0.000 0.292 36 A C -0.353 177.218 177.584 -0.021 0.000 1.066 36 A CA -0.751 51.267 52.037 -0.033 0.000 0.676 36 A CB 1.234 20.216 19.000 -0.030 0.000 1.277 36 A HN 0.012 nan 8.150 nan 0.000 0.413 37 T N 1.844 116.383 114.554 -0.025 0.000 2.729 37 T HA 0.501 4.856 4.350 0.007 0.000 0.296 37 T C 0.356 175.066 174.700 0.017 0.000 0.928 37 T CA 0.188 62.276 62.100 -0.020 0.000 1.045 37 T CB -0.034 68.806 68.868 -0.046 0.000 0.902 37 T HN 1.484 nan 8.240 nan 0.000 0.500 38 V N 1.586 121.522 119.914 0.038 0.000 2.994 38 V HA 0.819 4.943 4.120 0.007 0.000 0.318 38 V C 0.801 176.964 176.094 0.115 0.000 1.085 38 V CA -0.744 61.613 62.300 0.095 0.000 0.998 38 V CB 1.693 33.572 31.823 0.094 0.000 1.063 38 V HN 0.824 nan 8.190 nan 0.000 0.447 39 T N -2.040 112.626 114.554 0.186 0.000 3.084 39 T HA 0.755 5.110 4.350 0.007 0.000 0.270 39 T C 0.178 175.028 174.700 0.249 0.000 1.008 39 T CA 0.406 62.634 62.100 0.213 0.000 0.900 39 T CB 0.039 69.072 68.868 0.275 0.000 1.084 39 T HN 1.889 nan 8.240 nan 0.000 0.538 40 A N 0.940 123.875 122.820 0.192 0.000 2.577 40 A HA 0.704 5.028 4.320 0.007 0.000 0.297 40 A C -1.678 175.994 177.584 0.147 0.000 1.060 40 A CA -0.941 51.203 52.037 0.178 0.000 0.697 40 A CB 1.398 20.466 19.000 0.113 0.000 1.281 40 A HN 0.048 nan 8.150 nan 0.000 0.402 41 K N 1.216 121.718 120.400 0.169 0.000 2.397 41 K HA 0.483 4.808 4.320 0.007 0.000 0.253 41 K C -0.805 176.022 176.600 0.378 0.000 0.932 41 K CA -0.445 55.972 56.287 0.218 0.000 0.795 41 K CB 2.305 34.826 32.500 0.036 0.000 1.159 41 K HN 0.829 nan 8.250 nan 0.000 0.424 42 R N 2.741 123.472 120.500 0.386 0.000 2.387 42 R HA 0.352 4.696 4.340 0.007 0.000 0.314 42 R C -1.164 175.253 176.300 0.195 0.000 0.958 42 R CA -0.552 55.697 56.100 0.248 0.000 0.846 42 R CB 0.619 30.997 30.300 0.130 0.000 1.147 42 R HN 0.452 nan 8.270 nan 0.000 0.447 43 F N 5.221 124.971 119.950 -0.334 0.000 2.303 43 F HA 0.604 5.135 4.527 0.007 0.000 0.368 43 F C -0.337 175.334 175.800 -0.216 0.000 1.105 43 F CA -0.115 57.459 58.000 -0.710 0.000 1.153 43 F CB 0.730 39.056 39.000 -1.123 0.000 1.362 43 F HN 0.671 nan 8.300 nan 0.000 0.511 44 G N 1.908 110.478 108.800 -0.383 0.000 2.731 44 G HA2 0.634 4.598 3.960 0.007 0.000 0.309 44 G HA3 0.634 4.598 3.960 0.007 0.000 0.309 44 G C -0.485 174.416 174.900 0.000 0.000 1.273 44 G CA -0.282 44.689 45.100 -0.216 0.000 0.798 44 G HN 1.331 nan 8.290 nan 0.000 0.509 45 G N -0.968 107.860 108.800 0.046 0.000 2.655 45 G HA2 -0.017 3.947 3.960 0.007 0.000 0.680 45 G HA3 -0.017 3.947 3.960 0.007 0.000 0.680 45 G C 0.547 175.494 174.900 0.078 0.000 1.302 45 G CA 0.457 45.557 45.100 0.000 0.000 0.872 45 G HN 0.932 nan 8.290 nan 0.000 0.540 46 N N -0.023 118.727 118.700 0.084 0.000 2.060 46 N HA -0.137 4.607 4.740 0.007 0.000 0.195 46 N C 2.291 177.997 175.510 0.325 0.000 1.028 46 N CA 1.643 54.828 53.050 0.225 0.000 0.861 46 N CB -0.241 38.310 38.487 0.106 0.000 1.029 46 N HN 0.496 nan 8.380 nan 0.000 0.428 47 R N 0.431 121.073 120.500 0.236 0.000 2.193 47 R HA -0.033 4.312 4.340 0.007 0.000 0.229 47 R C 1.827 178.235 176.300 0.181 0.000 1.110 47 R CA 1.230 57.476 56.100 0.243 0.000 0.988 47 R CB -0.980 29.480 30.300 0.267 0.000 0.871 47 R HN 0.558 nan 8.270 nan 0.000 0.458 48 T N -3.378 111.208 114.554 0.052 0.000 3.067 48 T HA -0.003 4.351 4.350 0.007 0.000 0.261 48 T C 1.752 176.539 174.700 0.145 0.000 1.110 48 T CA 1.022 63.119 62.100 -0.005 0.000 1.113 48 T CB -0.051 68.608 68.868 -0.348 0.000 0.917 48 T HN 0.000 nan 8.240 nan 0.000 0.499 49 T N 1.730 116.342 114.554 0.097 0.000 2.720 49 T HA 0.046 4.401 4.350 0.007 0.000 0.268 49 T C 1.874 176.550 174.700 -0.040 0.000 1.037 49 T CA 1.513 63.608 62.100 -0.009 0.000 1.144 49 T CB -0.722 67.994 68.868 -0.254 0.000 0.864 49 T HN 0.623 nan 8.240 nan 0.000 0.444 50 G N -0.297 108.497 108.800 -0.011 0.000 3.434 50 G HA2 0.194 4.159 3.960 0.007 0.000 0.258 50 G HA3 0.194 4.159 3.960 0.007 0.000 0.258 50 G C -0.039 175.011 174.900 0.251 0.000 1.128 50 G CA -0.522 44.656 45.100 0.129 0.000 0.792 50 G HN 0.486 nan 8.290 nan 0.000 0.539 51 Y N 1.976 122.375 120.300 0.164 0.000 2.544 51 Y HA 0.292 4.847 4.550 0.008 0.000 0.330 51 Y C -0.111 175.880 175.900 0.152 0.000 1.136 51 Y CA -1.304 56.911 58.100 0.192 0.000 1.417 51 Y CB 0.581 39.204 38.460 0.273 0.000 1.229 51 Y HN 0.077 nan 8.280 nan 0.000 0.532 52 N N 8.114 126.474 118.700 -0.566 0.000 2.485 52 N HA 0.007 4.752 4.740 0.007 0.000 0.243 52 N C 0.787 175.691 175.510 -1.010 0.000 0.987 52 N CA -0.613 52.102 53.050 -0.557 0.000 0.940 52 N CB 0.161 38.487 38.487 -0.269 0.000 1.122 52 N HN 0.968 nan 8.380 nan 0.000 0.509 53 W N 4.633 125.235 121.300 -1.163 0.000 2.392 53 W HA -0.055 4.608 4.660 0.006 0.000 0.279 53 W C 0.420 176.550 176.519 -0.648 0.000 1.225 53 W CA 0.558 57.261 57.345 -1.069 0.000 1.233 53 W CB -0.340 28.165 29.460 -1.593 0.000 1.122 53 W HN 0.520 nan 8.180 nan 0.000 0.561 54 E N 1.301 120.701 120.200 -1.333 0.000 2.150 54 E HA -0.208 4.147 4.350 0.007 0.000 0.193 54 E C 1.220 177.392 176.600 -0.713 0.000 0.985 54 E CA 1.742 57.419 56.400 -1.205 0.000 0.814 54 E CB -0.220 28.922 29.700 -0.929 0.000 0.752 54 E HN 0.478 nan 8.360 nan 0.000 0.466 55 N N -1.468 116.856 118.700 -0.626 0.000 2.118 55 N HA 0.063 4.808 4.740 0.007 0.000 0.226 55 N C -0.362 174.699 175.510 -0.749 0.000 1.305 55 N CA 0.214 52.881 53.050 -0.638 0.000 0.890 55 N CB 0.076 38.174 38.487 -0.648 0.000 1.118 55 N HN 0.000 nan 8.380 nan 0.000 0.511 56 N N -1.529 116.837 118.700 -0.558 0.000 2.909 56 N HA -0.185 4.559 4.740 0.007 0.000 0.242 56 N C -1.220 174.202 175.510 -0.146 0.000 0.975 56 N CA 0.630 53.514 53.050 -0.276 0.000 0.921 56 N CB -1.340 37.035 38.487 -0.187 0.000 1.112 56 N HN 0.130 nan 8.380 nan 0.000 0.581 57 F N 1.078 120.960 119.950 -0.114 0.000 2.406 57 F HA 0.536 5.067 4.527 0.007 0.000 0.327 57 F C 1.405 177.234 175.800 0.049 0.000 1.153 57 F CA -0.418 57.559 58.000 -0.039 0.000 1.218 57 F CB 0.963 39.913 39.000 -0.082 0.000 1.215 57 F HN 0.073 nan 8.300 nan 0.000 0.570 58 S N 0.780 116.684 115.700 0.339 0.000 2.615 58 S HA 0.459 4.933 4.470 0.007 0.000 0.269 58 S C -1.522 173.236 174.600 0.263 0.000 1.161 58 S CA -1.146 57.246 58.200 0.320 0.000 0.817 58 S CB 2.128 65.572 63.200 0.407 0.000 1.131 58 S HN 0.630 nan 8.310 nan 0.000 0.467 59 N N -0.215 118.667 118.700 0.303 0.000 2.314 59 N HA 0.515 5.259 4.740 0.007 0.000 0.294 59 N C 0.673 176.396 175.510 0.355 0.000 1.029 59 N CA -0.115 53.130 53.050 0.325 0.000 0.845 59 N CB 2.149 40.916 38.487 0.466 0.000 1.321 59 N HN 0.823 nan 8.380 nan 0.000 0.481 60 A N 2.691 125.675 122.820 0.274 0.000 2.119 60 A HA 0.224 4.548 4.320 0.007 0.000 0.217 60 A C 1.252 178.948 177.584 0.187 0.000 1.153 60 A CA 1.365 53.513 52.037 0.185 0.000 0.692 60 A CB -0.954 18.105 19.000 0.098 0.000 0.799 60 A HN 1.038 nan 8.150 nan 0.000 0.458 61 G N -0.464 108.511 108.800 0.293 0.000 2.564 61 G HA2 -0.329 3.635 3.960 0.007 0.000 0.273 61 G HA3 -0.329 3.635 3.960 0.007 0.000 0.273 61 G C 1.159 175.948 174.900 -0.185 0.000 1.242 61 G CA 1.346 46.577 45.100 0.218 0.000 0.951 61 G HN 1.522 nan 8.290 nan 0.000 0.564 62 S N -0.313 115.246 115.700 -0.236 0.000 2.500 62 S HA -0.063 4.411 4.470 0.007 0.000 0.239 62 S C 1.509 175.964 174.600 -0.242 0.000 0.989 62 S CA 1.986 59.983 58.200 -0.338 0.000 0.951 62 S CB -0.068 62.993 63.200 -0.232 0.000 0.759 62 S HN 0.573 nan 8.310 nan 0.000 0.523 63 D N -0.097 120.220 120.400 -0.139 0.000 2.264 63 D HA -0.016 4.628 4.640 0.007 0.000 0.208 63 D C 0.262 176.579 176.300 0.028 0.000 0.966 63 D CA 0.769 54.737 54.000 -0.053 0.000 0.864 63 D CB 0.027 40.824 40.800 -0.004 0.000 0.933 63 D HN 0.612 nan 8.370 nan 0.000 0.499 64 W N 0.865 122.014 121.300 -0.251 0.000 1.409 64 W HA 0.163 4.827 4.660 0.007 0.000 0.317 64 W C -0.527 175.850 176.519 -0.236 0.000 0.947 64 W CA -0.407 56.772 57.345 -0.277 0.000 1.333 64 W CB -0.243 29.021 29.460 -0.328 0.000 1.459 64 W HN -0.181 nan 8.180 nan 0.000 0.409 65 L N 5.034 126.120 121.223 -0.229 0.000 3.858 65 L HA -0.372 3.972 4.340 0.007 0.000 0.425 65 L C 0.972 177.951 176.870 0.181 0.000 1.177 65 L CA 1.418 56.225 54.840 -0.055 0.000 0.943 65 L CB -2.058 40.083 42.059 0.137 0.000 1.861 65 L HN 0.519 nan 8.230 nan 0.000 0.985 66 H N -4.060 115.165 119.070 0.259 0.000 2.741 66 H HA -0.198 4.363 4.556 0.008 0.000 0.305 66 H C 0.274 175.782 175.328 0.299 0.000 1.169 66 H CA 1.022 57.228 56.048 0.264 0.000 1.144 66 H CB -1.706 28.173 29.762 0.195 0.000 1.397 66 H HN 0.395 nan 8.280 nan 0.000 0.409 67 Y N 0.503 120.911 120.300 0.180 0.000 2.442 67 Y HA 0.191 4.746 4.550 0.007 0.000 0.330 67 Y C 1.006 176.941 175.900 0.058 0.000 1.129 67 Y CA 0.203 58.374 58.100 0.118 0.000 1.365 67 Y CB 1.144 39.696 38.460 0.153 0.000 1.233 67 Y HN 0.057 nan 8.280 nan 0.000 0.529 68 S N 3.896 119.615 115.700 0.031 0.000 2.433 68 S HA 0.499 4.974 4.470 0.007 0.000 0.310 68 S C -0.895 173.662 174.600 -0.071 0.000 1.097 68 S CA -0.684 57.481 58.200 -0.059 0.000 1.103 68 S CB 0.318 63.344 63.200 -0.289 0.000 0.992 68 S HN 0.754 nan 8.310 nan 0.000 0.469 69 D N 0.291 120.713 120.400 0.038 0.000 2.970 69 D HA 0.185 4.830 4.640 0.007 0.000 0.344 69 D C 0.246 176.671 176.300 0.209 0.000 1.365 69 D CA -0.538 53.499 54.000 0.062 0.000 0.910 69 D CB -0.211 40.667 40.800 0.129 0.000 1.445 69 D HN 0.300 nan 8.370 nan 0.000 0.532 70 T N -3.190 111.475 114.554 0.185 0.000 3.235 70 T HA 0.053 4.408 4.350 0.007 0.000 0.251 70 T C 1.185 175.855 174.700 -0.049 0.000 1.060 70 T CA -0.200 61.935 62.100 0.057 0.000 0.949 70 T CB -0.873 67.949 68.868 -0.077 0.000 1.020 70 T HN 0.400 nan 8.240 nan 0.000 0.564 71 Y N 2.359 122.640 120.300 -0.032 0.000 2.096 71 Y HA -0.212 4.343 4.550 0.007 0.000 0.278 71 Y C 1.760 177.629 175.900 -0.051 0.000 1.192 71 Y CA 1.487 59.555 58.100 -0.054 0.000 1.143 71 Y CB -0.523 37.906 38.460 -0.051 0.000 0.963 71 Y HN 0.278 nan 8.280 nan 0.000 0.505 72 L N -0.690 120.486 121.223 -0.079 0.000 2.191 72 L HA -0.233 4.111 4.340 0.007 0.000 0.212 72 L C 2.411 179.140 176.870 -0.234 0.000 1.103 72 L CA 1.044 55.798 54.840 -0.143 0.000 0.769 72 L CB -0.539 41.581 42.059 0.102 0.000 0.908 72 L HN 0.328 nan 8.230 nan 0.000 0.438 73 L N -0.560 120.443 121.223 -0.366 0.000 2.072 73 L HA -0.184 4.161 4.340 0.007 0.000 0.205 73 L C 2.635 179.285 176.870 -0.367 0.000 1.079 73 L CA 0.952 55.447 54.840 -0.575 0.000 0.752 73 L CB -0.343 40.868 42.059 -1.414 0.000 0.906 73 L HN 0.194 nan 8.230 nan 0.000 0.436 74 E N 0.689 120.684 120.200 -0.342 0.000 2.015 74 E HA -0.279 4.076 4.350 0.007 0.000 0.191 74 E C 1.741 178.267 176.600 -0.124 0.000 0.991 74 E CA 1.880 58.251 56.400 -0.048 0.000 0.802 74 E CB -0.204 29.492 29.700 -0.007 0.000 0.759 74 E HN 0.354 nan 8.360 nan 0.000 0.447 75 D N -1.076 119.108 120.400 -0.361 0.000 2.178 75 D HA -0.059 4.586 4.640 0.007 0.000 0.201 75 D C 1.696 177.906 176.300 -0.150 0.000 0.980 75 D CA 1.499 55.292 54.000 -0.345 0.000 0.842 75 D CB -0.476 39.884 40.800 -0.734 0.000 0.948 75 D HN 0.306 nan 8.370 nan 0.000 0.472 76 G N -1.338 107.393 108.800 -0.114 0.000 2.920 76 G HA2 0.187 4.152 3.960 0.007 0.000 0.208 76 G HA3 0.187 4.152 3.960 0.007 0.000 0.208 76 G C 1.127 176.046 174.900 0.031 0.000 1.159 76 G CA 0.302 45.405 45.100 0.005 0.000 0.784 76 G HN 0.527 nan 8.290 nan 0.000 0.535 77 G N -0.587 108.232 108.800 0.032 0.000 2.249 77 G HA2 -0.230 3.734 3.960 0.007 0.000 0.273 77 G HA3 -0.230 3.734 3.960 0.007 0.000 0.273 77 G C 0.220 175.199 174.900 0.132 0.000 1.036 77 G CA 0.137 45.286 45.100 0.082 0.000 0.824 77 G HN 0.668 nan 8.290 nan 0.000 0.504 78 V N 0.939 120.958 119.914 0.175 0.000 2.555 78 V HA 0.280 4.405 4.120 0.007 0.000 0.286 78 V C -1.181 175.167 176.094 0.424 0.000 1.044 78 V CA -1.152 61.293 62.300 0.241 0.000 1.026 78 V CB 1.225 33.133 31.823 0.142 0.000 0.981 78 V HN 0.182 nan 8.190 nan 0.000 0.480 79 P HA 0.107 nan 4.420 nan 0.000 0.264 79 P C 0.343 177.711 177.300 0.113 0.000 1.193 79 P CA -0.159 63.038 63.100 0.160 0.000 0.763 79 P CB 0.521 32.279 31.700 0.097 0.000 0.810 80 K N 2.538 122.791 120.400 -0.245 0.000 2.173 80 K HA -0.144 4.181 4.320 0.007 0.000 0.207 80 K C 2.104 178.491 176.600 -0.355 0.000 1.046 80 K CA 1.952 57.753 56.287 -0.810 0.000 0.929 80 K CB -0.948 31.120 32.500 -0.720 0.000 0.720 80 K HN 0.621 nan 8.250 nan 0.000 0.453 81 G N 0.149 108.877 108.800 -0.120 0.000 2.598 81 G HA2 -0.192 3.772 3.960 0.007 0.000 0.215 81 G HA3 -0.192 3.772 3.960 0.007 0.000 0.215 81 G C 0.874 175.810 174.900 0.060 0.000 1.131 81 G CA 0.362 45.444 45.100 -0.031 0.000 0.785 81 G HN 0.367 nan 8.290 nan 0.000 0.539 82 E N -0.952 119.339 120.200 0.152 0.000 2.498 82 E HA 0.071 4.426 4.350 0.007 0.000 0.203 82 E C 1.321 178.086 176.600 0.276 0.000 1.013 82 E CA -0.652 55.863 56.400 0.191 0.000 0.927 82 E CB 0.119 29.930 29.700 0.185 0.000 1.012 82 E HN 0.429 nan 8.360 nan 0.000 0.482 83 W N 1.469 122.761 121.300 -0.013 0.000 2.350 83 W HA -0.157 4.508 4.660 0.008 0.000 0.289 83 W C 2.336 178.793 176.519 -0.102 0.000 1.215 83 W CA 1.585 58.907 57.345 -0.038 0.000 1.236 83 W CB -0.510 28.939 29.460 -0.019 0.000 1.130 83 W HN 0.079 nan 8.180 nan 0.000 0.541 84 S N -2.319 113.457 115.700 0.126 0.000 2.556 84 S HA 0.122 4.597 4.470 0.007 0.000 0.216 84 S C 0.592 175.158 174.600 -0.057 0.000 0.970 84 S CA -0.126 58.063 58.200 -0.019 0.000 0.912 84 S CB -0.435 62.767 63.200 0.003 0.000 0.790 84 S HN -0.114 nan 8.310 nan 0.000 0.504 85 T N 5.138 119.690 114.554 -0.004 0.000 2.780 85 T HA 0.375 4.729 4.350 0.007 0.000 0.294 85 T C -2.760 171.896 174.700 -0.073 0.000 0.949 85 T CA -1.176 60.921 62.100 -0.005 0.000 1.074 85 T CB 0.951 69.866 68.868 0.079 0.000 0.910 85 T HN 0.120 nan 8.240 nan 0.000 0.501 86 P HA 0.148 nan 4.420 nan 0.000 0.262 86 P C 0.486 177.688 177.300 -0.165 0.000 1.182 86 P CA 0.502 63.391 63.100 -0.351 0.000 0.761 86 P CB 0.206 31.542 31.700 -0.606 0.000 0.795 87 A N 2.675 125.503 122.820 0.014 0.000 2.910 87 A HA -0.273 4.051 4.320 0.007 0.000 0.267 87 A C 1.985 179.722 177.584 0.256 0.000 1.310 87 A CA 1.653 53.857 52.037 0.279 0.000 0.934 87 A CB -2.705 16.575 19.000 0.466 0.000 1.057 87 A HN 0.613 nan 8.150 nan 0.000 0.742 88 S N -1.253 114.541 115.700 0.156 0.000 2.400 88 S HA -0.144 4.331 4.470 0.007 0.000 0.232 88 S C 1.668 176.333 174.600 0.109 0.000 1.025 88 S CA 1.561 59.851 58.200 0.150 0.000 0.993 88 S CB -0.735 62.534 63.200 0.114 0.000 0.808 88 S HN 1.075 nan 8.310 nan 0.000 0.478 89 V N 1.446 121.398 119.914 0.064 0.000 2.295 89 V HA -0.130 3.994 4.120 0.007 0.000 0.246 89 V C 2.669 178.664 176.094 -0.164 0.000 1.049 89 V CA 1.788 64.050 62.300 -0.064 0.000 1.024 89 V CB -0.675 31.064 31.823 -0.140 0.000 0.648 89 V HN 0.491 nan 8.190 nan 0.000 0.447 90 V N 0.608 120.415 119.914 -0.178 0.000 2.379 90 V HA -0.199 3.925 4.120 0.007 0.000 0.245 90 V C 2.784 178.954 176.094 0.128 0.000 1.044 90 V CA 2.320 64.490 62.300 -0.218 0.000 1.036 90 V CB -0.936 30.864 31.823 -0.038 0.000 0.664 90 V HN 0.832 nan 8.190 nan 0.000 0.453 91 T N -2.964 111.751 114.554 0.269 0.000 2.867 91 T HA -0.197 4.158 4.350 0.007 0.000 0.268 91 T C 1.808 176.688 174.700 0.300 0.000 1.057 91 T CA 1.964 64.309 62.100 0.408 0.000 1.136 91 T CB -0.651 68.472 68.868 0.426 0.000 0.874 91 T HN 0.412 nan 8.240 nan 0.000 0.466 92 T N 1.254 115.929 114.554 0.202 0.000 2.777 92 T HA 0.053 4.407 4.350 0.007 0.000 0.266 92 T C 1.299 176.072 174.700 0.123 0.000 1.040 92 T CA 1.196 63.382 62.100 0.143 0.000 1.141 92 T CB -0.621 68.317 68.868 0.115 0.000 0.868 92 T HN 0.415 nan 8.240 nan 0.000 0.444 93 F N 1.298 121.239 119.950 -0.016 0.000 2.095 93 F HA -0.188 4.344 4.527 0.008 0.000 0.298 93 F C 2.454 178.258 175.800 0.007 0.000 1.104 93 F CA 1.940 59.922 58.000 -0.030 0.000 1.232 93 F CB -0.334 38.592 39.000 -0.124 0.000 0.987 93 F HN 0.219 nan 8.300 nan 0.000 0.475 94 H N -0.001 119.120 119.070 0.085 0.000 2.395 94 H HA -0.085 4.476 4.556 0.008 0.000 0.299 94 H C 1.923 177.154 175.328 -0.163 0.000 1.070 94 H CA 2.012 57.993 56.048 -0.111 0.000 1.356 94 H CB -0.610 28.979 29.762 -0.289 0.000 1.401 94 H HN 0.199 nan 8.280 nan 0.000 0.524 95 D N 0.448 120.805 120.400 -0.073 0.000 2.104 95 D HA -0.141 4.503 4.640 0.007 0.000 0.194 95 D C 2.030 178.237 176.300 -0.155 0.000 0.994 95 D CA 1.201 55.147 54.000 -0.091 0.000 0.830 95 D CB -0.094 40.740 40.800 0.057 0.000 0.959 95 D HN 0.401 nan 8.370 nan 0.000 0.452 96 K N 0.511 120.825 120.400 -0.143 0.000 2.063 96 K HA -0.087 4.237 4.320 0.007 0.000 0.208 96 K C 2.141 178.610 176.600 -0.219 0.000 1.048 96 K CA 1.191 57.376 56.287 -0.169 0.000 0.928 96 K CB -0.107 32.278 32.500 -0.193 0.000 0.713 96 K HN 0.040 nan 8.250 nan 0.000 0.442 97 A N 1.532 124.176 122.820 -0.293 0.000 1.858 97 A HA -0.153 4.171 4.320 0.007 0.000 0.216 97 A C 2.150 179.598 177.584 -0.226 0.000 1.190 97 A CA 1.312 53.194 52.037 -0.258 0.000 0.617 97 A CB -0.737 18.126 19.000 -0.230 0.000 0.827 97 A HN 0.162 nan 8.150 nan 0.000 0.443 98 L N 0.530 121.554 121.223 -0.333 0.000 2.042 98 L HA -0.215 4.130 4.340 0.007 0.000 0.210 98 L C 3.015 179.788 176.870 -0.161 0.000 1.076 98 L CA 1.742 56.414 54.840 -0.280 0.000 0.749 98 L CB -0.594 41.238 42.059 -0.379 0.000 0.893 98 L HN 0.640 nan 8.230 nan 0.000 0.432 99 S N -0.911 114.702 115.700 -0.144 0.000 2.419 99 S HA -0.118 4.357 4.470 0.007 0.000 0.233 99 S C 1.676 176.227 174.600 -0.082 0.000 1.016 99 S CA 0.718 58.861 58.200 -0.094 0.000 0.974 99 S CB -0.158 62.995 63.200 -0.078 0.000 0.786 99 S HN 0.285 nan 8.310 nan 0.000 0.492 100 K N 1.377 121.720 120.400 -0.095 0.000 2.410 100 K HA 0.233 4.558 4.320 0.007 0.000 0.200 100 K C -0.263 176.301 176.600 -0.060 0.000 1.023 100 K CA 0.129 56.371 56.287 -0.075 0.000 1.149 100 K CB -0.609 31.842 32.500 -0.082 0.000 0.859 100 K HN 0.552 nan 8.250 nan 0.000 0.514 101 N N -0.202 118.460 118.700 -0.063 0.000 2.747 101 N HA -0.152 4.592 4.740 0.007 0.000 0.249 101 N C -0.821 174.678 175.510 -0.017 0.000 1.107 101 N CA 0.461 53.487 53.050 -0.041 0.000 0.707 101 N CB -1.627 36.842 38.487 -0.031 0.000 1.054 101 N HN -0.082 nan 8.380 nan 0.000 0.555 102 V N 1.385 121.282 119.914 -0.029 0.000 2.427 102 V HA 0.160 4.284 4.120 0.007 0.000 0.268 102 V C -0.558 175.562 176.094 0.045 0.000 1.046 102 V CA -0.854 61.458 62.300 0.019 0.000 0.970 102 V CB 1.176 32.995 31.823 -0.006 0.000 1.001 102 V HN 0.155 nan 8.190 nan 0.000 0.476 103 P HA -0.069 nan 4.420 nan 0.000 0.229 103 P C -0.129 177.249 177.300 0.130 0.000 1.160 103 P CA 0.842 64.041 63.100 0.165 0.000 0.777 103 P CB 0.343 32.218 31.700 0.292 0.000 0.814 104 Y N -0.240 120.064 120.300 0.006 0.000 2.373 104 Y HA 0.396 4.950 4.550 0.007 0.000 0.336 104 Y C -0.622 175.224 175.900 -0.090 0.000 0.979 104 Y CA -0.495 57.501 58.100 -0.174 0.000 1.080 104 Y CB 1.817 39.973 38.460 -0.507 0.000 1.190 104 Y HN -0.344 nan 8.280 nan 0.000 0.446 105 T N 6.900 121.426 114.554 -0.047 0.000 2.807 105 T HA 0.416 4.771 4.350 0.007 0.000 0.279 105 T C -1.652 173.022 174.700 -0.043 0.000 0.993 105 T CA -0.508 61.632 62.100 0.066 0.000 0.970 105 T CB 1.090 69.995 68.868 0.061 0.000 0.950 105 T HN 0.457 nan 8.240 nan 0.000 0.441 106 L N 5.473 126.724 121.223 0.047 0.000 2.319 106 L HA 0.604 4.949 4.340 0.007 0.000 0.281 106 L C -1.331 175.472 176.870 -0.112 0.000 1.005 106 L CA -0.647 54.107 54.840 -0.144 0.000 0.828 106 L CB 0.619 42.514 42.059 -0.273 0.000 1.227 106 L HN 0.481 nan 8.230 nan 0.000 0.415 107 I N 4.251 124.705 120.570 -0.192 0.000 2.339 107 I HA 0.288 4.463 4.170 0.007 0.000 0.290 107 I C 0.362 176.578 176.117 0.164 0.000 0.994 107 I CA -0.244 61.070 61.300 0.023 0.000 1.191 107 I CB 1.438 39.418 38.000 -0.032 0.000 1.343 107 I HN 0.557 nan 8.210 nan 0.000 0.458 108 T N 7.402 122.097 114.554 0.234 0.000 2.851 108 T HA 0.443 4.797 4.350 0.007 0.000 0.298 108 T C 0.468 175.368 174.700 0.335 0.000 0.977 108 T CA -0.145 62.076 62.100 0.202 0.000 1.126 108 T CB 0.561 69.468 68.868 0.066 0.000 0.916 108 T HN 0.261 nan 8.240 nan 0.000 0.529 109 L N 2.771 124.168 121.223 0.290 0.000 2.358 109 L HA 0.468 4.812 4.340 0.007 0.000 0.268 109 L C 0.086 177.143 176.870 0.311 0.000 1.032 109 L CA -1.240 53.791 54.840 0.317 0.000 0.805 109 L CB 1.166 43.323 42.059 0.164 0.000 1.253 109 L HN 0.450 nan 8.230 nan 0.000 0.452 110 Q N 0.715 120.722 119.800 0.344 0.000 2.296 110 Q HA 0.461 4.806 4.340 0.007 0.000 0.257 110 Q C 0.033 176.223 176.000 0.316 0.000 0.942 110 Q CA -0.041 55.932 55.803 0.282 0.000 0.939 110 Q CB 1.767 30.652 28.738 0.245 0.000 1.198 110 Q HN 0.674 nan 8.270 nan 0.000 0.429 111 A N 1.653 124.630 122.820 0.262 0.000 2.427 111 A HA 0.430 4.754 4.320 0.007 0.000 0.225 111 A C 1.544 179.094 177.584 -0.058 0.000 1.257 111 A CA 0.521 52.769 52.037 0.351 0.000 0.985 111 A CB 0.076 19.354 19.000 0.464 0.000 1.136 111 A HN 0.670 nan 8.150 nan 0.000 0.538 112 A N -0.683 121.799 122.820 -0.562 0.000 2.024 112 A HA 0.302 4.626 4.320 0.007 0.000 0.220 112 A C 1.977 179.258 177.584 -0.507 0.000 1.164 112 A CA 2.165 53.414 52.037 -1.312 0.000 0.643 112 A CB -0.517 17.642 19.000 -1.401 0.000 0.806 112 A HN 1.770 nan 8.150 nan 0.000 0.451 113 G N -3.958 104.644 108.800 -0.330 0.000 2.797 113 G HA2 -0.059 3.905 3.960 0.007 0.000 0.195 113 G HA3 -0.059 3.905 3.960 0.007 0.000 0.195 113 G C 0.015 174.497 174.900 -0.696 0.000 1.026 113 G CA 0.025 44.882 45.100 -0.404 0.000 0.759 113 G HN 0.519 nan 8.290 nan 0.000 0.475 114 Y N -0.336 119.812 120.300 -0.255 0.000 2.588 114 Y HA 0.656 5.210 4.550 0.006 0.000 0.343 114 Y C 0.047 175.911 175.900 -0.060 0.000 1.065 114 Y CA -0.606 57.389 58.100 -0.176 0.000 1.038 114 Y CB 2.461 40.720 38.460 -0.335 0.000 1.297 114 Y HN 0.648 nan 8.280 nan 0.000 0.467 115 V N -2.027 118.072 119.914 0.308 0.000 3.078 115 V HA 0.644 4.768 4.120 0.007 0.000 0.311 115 V C -0.371 175.997 176.094 0.458 0.000 1.138 115 V CA -1.229 61.266 62.300 0.326 0.000 1.007 115 V CB 1.683 33.584 31.823 0.131 0.000 1.045 115 V HN 0.735 nan 8.190 nan 0.000 0.432 116 S N 1.852 117.756 115.700 0.341 0.000 2.575 116 S HA 0.350 4.825 4.470 0.007 0.000 0.295 116 S C 1.233 175.850 174.600 0.027 0.000 1.267 116 S CA 0.328 58.562 58.200 0.057 0.000 1.074 116 S CB 1.052 64.278 63.200 0.043 0.000 0.829 116 S HN 1.492 nan 8.310 nan 0.000 0.497 117 A N 2.845 125.599 122.820 -0.109 0.000 2.178 117 A HA 0.240 4.565 4.320 0.007 0.000 0.211 117 A C 0.573 178.124 177.584 -0.054 0.000 1.157 117 A CA 0.715 52.716 52.037 -0.060 0.000 0.780 117 A CB -0.190 18.744 19.000 -0.111 0.000 0.828 117 A HN 0.895 nan 8.150 nan 0.000 0.476 118 D N -4.776 115.467 120.400 -0.262 0.000 2.768 118 D HA 0.459 5.103 4.640 0.007 0.000 0.327 118 D C 0.093 175.615 176.300 -1.296 0.000 1.302 118 D CA 0.116 53.703 54.000 -0.689 0.000 0.897 118 D CB 0.432 40.952 40.800 -0.468 0.000 1.420 118 D HN -0.012 nan 8.370 nan 0.000 0.494 119 G N -0.927 106.922 108.800 -1.585 0.000 4.432 119 G HA2 0.136 4.101 3.960 0.007 0.000 0.294 119 G HA3 0.136 4.101 3.960 0.007 0.000 0.294 119 G C -0.209 174.398 174.900 -0.489 0.000 1.141 119 G CA -0.525 43.963 45.100 -1.020 0.000 0.895 119 G HN 0.299 nan 8.290 nan 0.000 0.548 120 N N 1.354 119.793 118.700 -0.435 0.000 2.434 120 N HA 0.239 4.983 4.740 0.007 0.000 0.196 120 N C 1.436 176.779 175.510 -0.277 0.000 1.183 120 N CA 0.968 53.843 53.050 -0.293 0.000 0.849 120 N CB 0.771 39.097 38.487 -0.269 0.000 0.992 120 N HN 0.654 nan 8.380 nan 0.000 0.460 121 G N 1.041 109.659 108.800 -0.304 0.000 2.472 121 G HA2 -0.186 3.778 3.960 0.007 0.000 0.205 121 G HA3 -0.186 3.778 3.960 0.007 0.000 0.205 121 G C -2.840 171.722 174.900 -0.564 0.000 1.270 121 G CA -0.912 43.892 45.100 -0.493 0.000 0.974 121 G HN 0.079 nan 8.290 nan 0.000 0.542 122 P HA 0.338 nan 4.420 nan 0.000 0.262 122 P C -0.055 177.129 177.300 -0.193 0.000 1.182 122 P CA 0.281 63.144 63.100 -0.394 0.000 0.761 122 P CB 0.936 32.437 31.700 -0.331 0.000 0.795 123 V N 4.041 123.919 119.914 -0.060 0.000 2.370 123 V HA 0.142 4.267 4.120 0.007 0.000 0.279 123 V C 1.217 177.315 176.094 0.005 0.000 1.029 123 V CA -0.249 62.010 62.300 -0.069 0.000 0.870 123 V CB 0.952 32.750 31.823 -0.042 0.000 0.984 123 V HN 0.728 nan 8.190 nan 0.000 0.451 124 S N 3.555 119.236 115.700 -0.031 0.000 2.608 124 S HA 0.104 4.579 4.470 0.007 0.000 0.261 124 S C 0.987 175.572 174.600 -0.024 0.000 1.314 124 S CA -0.023 58.164 58.200 -0.021 0.000 0.992 124 S CB 0.946 64.124 63.200 -0.036 0.000 0.935 124 S HN 0.755 nan 8.310 nan 0.000 0.564 125 Q N -0.007 119.769 119.800 -0.041 0.000 2.224 125 Q HA -0.125 4.219 4.340 0.007 0.000 0.203 125 Q C 1.162 177.136 176.000 -0.044 0.000 0.970 125 Q CA 1.499 57.266 55.803 -0.060 0.000 0.865 125 Q CB -0.165 28.535 28.738 -0.064 0.000 0.922 125 Q HN 0.848 nan 8.270 nan 0.000 0.445 126 E N 0.413 120.591 120.200 -0.036 0.000 2.478 126 E HA -0.096 4.258 4.350 0.007 0.000 0.198 126 E C 0.330 176.913 176.600 -0.027 0.000 1.046 126 E CA 0.646 57.025 56.400 -0.035 0.000 0.870 126 E CB 0.261 29.940 29.700 -0.035 0.000 0.818 126 E HN 0.401 nan 8.360 nan 0.000 0.527 127 E N 0.096 120.290 120.200 -0.010 0.000 2.451 127 E HA 0.090 4.444 4.350 0.007 0.000 0.194 127 E C -0.356 176.323 176.600 0.131 0.000 1.027 127 E CA -0.095 56.317 56.400 0.021 0.000 0.914 127 E CB 0.524 30.210 29.700 -0.023 0.000 1.054 127 E HN 0.007 nan 8.360 nan 0.000 0.461 128 T N 2.123 116.704 114.554 0.046 0.000 2.934 128 T HA 0.095 4.449 4.350 0.007 0.000 0.306 128 T C 0.404 175.024 174.700 -0.134 0.000 1.042 128 T CA -0.112 61.973 62.100 -0.025 0.000 1.145 128 T CB 0.679 69.481 68.868 -0.110 0.000 0.982 128 T HN 0.202 nan 8.240 nan 0.000 0.544 129 A N 6.289 128.826 122.820 -0.471 0.000 2.561 129 A HA 0.350 4.675 4.320 0.007 0.000 0.234 129 A C -1.548 175.640 177.584 -0.661 0.000 1.055 129 A CA -0.959 50.572 52.037 -0.843 0.000 0.756 129 A CB -0.311 17.522 19.000 -1.944 0.000 0.986 129 A HN 0.617 nan 8.150 nan 0.000 0.505 130 P HA 0.447 nan 4.420 nan 0.000 0.282 130 P C -0.479 176.756 177.300 -0.108 0.000 1.249 130 P CA 0.007 62.889 63.100 -0.363 0.000 0.806 130 P CB 1.437 33.074 31.700 -0.105 0.000 0.984 131 S N -0.578 115.130 115.700 0.013 0.000 2.643 131 S HA 0.178 4.653 4.470 0.007 0.000 0.266 131 S C 0.884 175.483 174.600 -0.003 0.000 1.130 131 S CA 0.032 58.243 58.200 0.018 0.000 0.817 131 S CB 0.117 63.341 63.200 0.040 0.000 1.107 131 S HN 0.411 nan 8.310 nan 0.000 0.471 132 S N 0.479 116.144 115.700 -0.058 0.000 2.493 132 S HA -0.075 4.399 4.470 0.007 0.000 0.243 132 S C 1.382 175.884 174.600 -0.163 0.000 0.991 132 S CA 0.484 58.629 58.200 -0.092 0.000 0.957 132 S CB -0.537 62.607 63.200 -0.094 0.000 0.756 132 S HN 0.630 nan 8.310 nan 0.000 0.521 133 R N -0.251 120.095 120.500 -0.257 0.000 2.240 133 R HA 0.248 4.592 4.340 0.007 0.000 0.203 133 R C -0.438 175.440 176.300 -0.703 0.000 1.011 133 R CA 0.183 55.954 56.100 -0.547 0.000 1.007 133 R CB -0.338 29.506 30.300 -0.760 0.000 0.911 133 R HN 0.573 nan 8.270 nan 0.000 0.468 134 W N 0.191 121.435 121.300 -0.093 0.000 2.882 134 W HA 0.442 5.107 4.660 0.007 0.000 0.345 134 W C 0.065 176.581 176.519 -0.004 0.000 1.125 134 W CA -0.865 56.455 57.345 -0.043 0.000 1.167 134 W CB 0.978 30.388 29.460 -0.084 0.000 1.431 134 W HN -0.501 nan 8.180 nan 0.000 0.543 135 K N 1.587 122.180 120.400 0.322 0.000 2.270 135 K HA 0.249 4.573 4.320 0.007 0.000 0.255 135 K C -0.773 175.913 176.600 0.144 0.000 0.936 135 K CA -1.050 55.307 56.287 0.117 0.000 0.809 135 K CB 2.106 34.609 32.500 0.004 0.000 1.131 135 K HN 0.594 nan 8.250 nan 0.000 0.427 136 E N 2.056 122.231 120.200 -0.040 0.000 2.338 136 E HA 0.145 4.499 4.350 0.007 0.000 0.272 136 E C -0.728 175.741 176.600 -0.218 0.000 1.029 136 E CA -0.458 55.764 56.400 -0.296 0.000 0.872 136 E CB 0.941 30.499 29.700 -0.237 0.000 1.015 136 E HN 0.124 nan 8.360 nan 0.000 0.417 137 V N 5.035 124.743 119.914 -0.344 0.000 2.509 137 V HA 0.262 4.386 4.120 0.007 0.000 0.284 137 V C 0.002 175.914 176.094 -0.304 0.000 1.047 137 V CA -0.170 61.992 62.300 -0.230 0.000 0.952 137 V CB 1.361 33.086 31.823 -0.164 0.000 0.988 137 V HN 0.647 nan 8.190 nan 0.000 0.469 138 K N 3.083 123.352 120.400 -0.219 0.000 2.397 138 K HA 0.447 4.772 4.320 0.007 0.000 0.253 138 K C -0.130 176.501 176.600 0.051 0.000 0.932 138 K CA -0.646 55.526 56.287 -0.193 0.000 0.795 138 K CB 1.701 34.189 32.500 -0.020 0.000 1.159 138 K HN 0.398 nan 8.250 nan 0.000 0.424 139 F N 1.108 121.140 119.950 0.137 0.000 2.146 139 F HA -0.001 4.532 4.527 0.009 0.000 0.298 139 F C 0.628 176.538 175.800 0.183 0.000 1.096 139 F CA 0.767 58.851 58.000 0.140 0.000 1.275 139 F CB 0.081 39.137 39.000 0.094 0.000 1.008 139 F HN 0.415 nan 8.300 nan 0.000 0.480 140 E N 0.345 120.748 120.200 0.338 0.000 2.165 140 E HA 0.128 4.482 4.350 0.007 0.000 0.266 140 E C 0.690 177.380 176.600 0.150 0.000 0.889 140 E CA -0.341 56.203 56.400 0.239 0.000 0.756 140 E CB 2.087 31.877 29.700 0.150 0.000 1.131 140 E HN 0.028 nan 8.360 nan 0.000 0.411 141 K N 2.394 122.815 120.400 0.035 0.000 2.057 141 K HA -0.128 4.196 4.320 0.007 0.000 0.207 141 K C 1.150 177.538 176.600 -0.355 0.000 1.049 141 K CA 1.543 57.519 56.287 -0.519 0.000 0.931 141 K CB -0.161 32.029 32.500 -0.517 0.000 0.714 141 K HN 0.834 nan 8.250 nan 0.000 0.440 142 G N -0.443 108.223 108.800 -0.224 0.000 2.168 142 G HA2 -0.278 3.686 3.960 0.007 0.000 0.263 142 G HA3 -0.278 3.686 3.960 0.007 0.000 0.263 142 G C -0.023 174.746 174.900 -0.218 0.000 0.977 142 G CA 0.518 45.508 45.100 -0.185 0.000 0.659 142 G HN 0.733 nan 8.290 nan 0.000 0.533 143 A N -0.858 121.785 122.820 -0.295 0.000 2.566 143 A HA 0.883 5.208 4.320 0.007 0.000 0.292 143 A C -2.800 174.587 177.584 -0.328 0.000 1.112 143 A CA -1.185 50.703 52.037 -0.248 0.000 0.707 143 A CB 1.055 19.940 19.000 -0.191 0.000 1.302 143 A HN 0.099 nan 8.150 nan 0.000 0.409 144 P HA 0.204 nan 4.420 nan 0.000 0.261 144 P C -0.737 176.489 177.300 -0.124 0.000 1.173 144 P CA 0.540 63.504 63.100 -0.228 0.000 0.760 144 P CB -0.069 31.575 31.700 -0.095 0.000 0.783 145 F N 1.030 120.989 119.950 0.015 0.000 2.450 145 F HA 0.332 4.864 4.527 0.008 0.000 0.339 145 F C 1.399 177.258 175.800 0.099 0.000 1.146 145 F CA 0.082 58.121 58.000 0.065 0.000 1.267 145 F CB 0.272 39.322 39.000 0.083 0.000 1.178 145 F HN 0.130 nan 8.300 nan 0.000 0.585 146 S N 1.968 117.899 115.700 0.386 0.000 2.526 146 S HA 0.530 5.005 4.470 0.007 0.000 0.293 146 S C 0.275 175.078 174.600 0.339 0.000 1.092 146 S CA -0.738 57.630 58.200 0.279 0.000 0.980 146 S CB 0.903 64.229 63.200 0.209 0.000 1.048 146 S HN 0.620 nan 8.310 nan 0.000 0.483 147 L N 2.858 124.259 121.223 0.297 0.000 2.558 147 L HA 0.181 4.526 4.340 0.007 0.000 0.225 147 L C 0.798 177.879 176.870 0.352 0.000 1.128 147 L CA 0.439 55.525 54.840 0.411 0.000 0.868 147 L CB -0.165 42.062 42.059 0.280 0.000 1.006 147 L HN 0.823 nan 8.230 nan 0.000 0.454 148 T N -1.951 112.725 114.554 0.203 0.000 3.327 148 T HA 0.354 4.709 4.350 0.007 0.000 0.373 148 T C -2.320 172.398 174.700 0.029 0.000 1.589 148 T CA -1.753 60.397 62.100 0.083 0.000 1.497 148 T CB 0.435 69.343 68.868 0.067 0.000 1.032 148 T HN -0.128 nan 8.240 nan 0.000 0.640 149 P HA 0.099 nan 4.420 nan 0.000 0.266 149 P C -0.463 176.780 177.300 -0.094 0.000 1.193 149 P CA -0.025 63.029 63.100 -0.075 0.000 0.770 149 P CB 0.685 32.154 31.700 -0.385 0.000 0.836 150 D N 1.837 122.234 120.400 -0.005 0.000 2.338 150 D HA 0.035 4.679 4.640 0.007 0.000 0.255 150 D C 1.159 177.426 176.300 -0.056 0.000 1.237 150 D CA 0.053 54.050 54.000 -0.005 0.000 0.883 150 D CB 0.527 41.364 40.800 0.062 0.000 1.087 150 D HN 0.315 nan 8.370 nan 0.000 0.485 151 T N 0.659 115.157 114.554 -0.092 0.000 3.129 151 T HA 0.036 4.390 4.350 0.007 0.000 0.251 151 T C 0.976 175.637 174.700 -0.064 0.000 1.117 151 T CA 0.140 62.171 62.100 -0.115 0.000 1.034 151 T CB 0.274 69.062 68.868 -0.133 0.000 0.968 151 T HN 0.236 nan 8.240 nan 0.000 0.526 152 E N 2.012 122.191 120.200 -0.035 0.000 2.276 152 E HA 0.094 4.449 4.350 0.007 0.000 0.193 152 E C 0.677 177.269 176.600 -0.014 0.000 0.983 152 E CA 0.385 56.772 56.400 -0.021 0.000 0.861 152 E CB -0.171 29.524 29.700 -0.009 0.000 0.817 152 E HN 0.850 nan 8.360 nan 0.000 0.485 153 D N 0.538 120.943 120.400 0.009 0.000 2.414 153 D HA -0.009 4.636 4.640 0.007 0.000 0.259 153 D C 0.402 176.669 176.300 -0.056 0.000 1.269 153 D CA -0.240 53.776 54.000 0.027 0.000 1.028 153 D CB 0.424 41.304 40.800 0.133 0.000 1.093 153 D HN -0.312 nan 8.370 nan 0.000 0.545 154 D N -1.826 118.481 120.400 -0.156 0.000 2.342 154 D HA 0.074 4.718 4.640 0.007 0.000 0.221 154 D C -0.460 175.449 176.300 -0.653 0.000 1.101 154 D CA 0.139 53.895 54.000 -0.407 0.000 0.837 154 D CB -0.039 40.438 40.800 -0.539 0.000 0.938 154 D HN 0.317 nan 8.370 nan 0.000 0.508 155 Y N -0.559 119.667 120.300 -0.123 0.000 2.545 155 Y HA 0.481 5.035 4.550 0.007 0.000 0.348 155 Y C -0.022 175.615 175.900 -0.439 0.000 1.002 155 Y CA -1.133 56.774 58.100 -0.321 0.000 1.039 155 Y CB 2.010 40.184 38.460 -0.476 0.000 1.271 155 Y HN -0.403 nan 8.280 nan 0.000 0.467 156 V N 2.444 122.169 119.914 -0.315 0.000 2.483 156 V HA 0.357 4.481 4.120 0.007 0.000 0.297 156 V C -1.436 174.535 176.094 -0.205 0.000 1.027 156 V CA -1.207 60.984 62.300 -0.182 0.000 0.855 156 V CB 1.105 32.908 31.823 -0.034 0.000 0.995 156 V HN 0.561 nan 8.190 nan 0.000 0.424 157 Y N 4.456 124.981 120.300 0.375 0.000 2.328 157 Y HA 0.393 4.946 4.550 0.005 0.000 0.337 157 Y C 1.201 177.276 175.900 0.293 0.000 1.008 157 Y CA -0.985 57.305 58.100 0.316 0.000 1.129 157 Y CB 1.488 40.135 38.460 0.312 0.000 1.185 157 Y HN 0.476 nan 8.280 nan 0.000 0.476 158 M N 1.520 121.349 119.600 0.382 0.000 2.132 158 M HA -0.136 4.348 4.480 0.007 0.000 0.263 158 M C 1.563 177.891 176.300 0.047 0.000 1.065 158 M CA 1.330 56.782 55.300 0.253 0.000 1.122 158 M CB -0.780 32.006 32.600 0.311 0.000 1.365 158 M HN 0.798 nan 8.290 nan 0.000 0.411 159 D N -0.421 120.042 120.400 0.105 0.000 2.219 159 D HA -0.196 4.448 4.640 0.007 0.000 0.205 159 D C 1.733 177.757 176.300 -0.460 0.000 0.970 159 D CA 1.139 55.093 54.000 -0.076 0.000 0.851 159 D CB -0.638 40.267 40.800 0.174 0.000 0.943 159 D HN 0.548 nan 8.370 nan 0.000 0.488 160 E N -1.080 118.964 120.200 -0.260 0.000 2.107 160 E HA -0.153 4.201 4.350 0.007 0.000 0.191 160 E C 1.719 178.019 176.600 -0.500 0.000 0.982 160 E CA 0.312 56.441 56.400 -0.451 0.000 0.809 160 E CB -0.230 29.672 29.700 0.337 0.000 0.756 160 E HN 0.172 nan 8.360 nan 0.000 0.459 161 F N 1.241 120.632 119.950 -0.932 0.000 2.075 161 F HA -0.174 4.357 4.527 0.006 0.000 0.297 161 F C 1.989 177.296 175.800 -0.821 0.000 1.113 161 F CA 1.149 58.129 58.000 -1.700 0.000 1.218 161 F CB -0.870 37.244 39.000 -1.477 0.000 0.984 161 F HN -0.101 nan 8.300 nan 0.000 0.472 162 V N 1.309 120.840 119.914 -0.637 0.000 2.407 162 V HA -0.319 3.805 4.120 0.007 0.000 0.248 162 V C 2.538 178.408 176.094 -0.375 0.000 1.055 162 V CA 2.038 63.974 62.300 -0.606 0.000 1.049 162 V CB -1.012 30.414 31.823 -0.662 0.000 0.662 162 V HN 0.509 nan 8.190 nan 0.000 0.455 163 N N -0.443 117.982 118.700 -0.458 0.000 2.120 163 N HA -0.257 4.487 4.740 0.007 0.000 0.188 163 N C 2.042 177.462 175.510 -0.151 0.000 1.024 163 N CA 1.874 54.705 53.050 -0.365 0.000 0.852 163 N CB -0.191 37.851 38.487 -0.741 0.000 1.003 163 N HN 0.592 nan 8.380 nan 0.000 0.424 164 Y N 1.654 121.816 120.300 -0.230 0.000 2.165 164 Y HA -0.132 4.423 4.550 0.007 0.000 0.286 164 Y C 2.327 178.210 175.900 -0.028 0.000 1.155 164 Y CA 1.522 59.592 58.100 -0.049 0.000 1.164 164 Y CB -0.308 38.183 38.460 0.051 0.000 0.978 164 Y HN 0.043 nan 8.280 nan 0.000 0.513 165 L N -1.486 119.790 121.223 0.089 0.000 2.056 165 L HA -0.194 4.151 4.340 0.007 0.000 0.207 165 L C 2.331 179.231 176.870 0.050 0.000 1.078 165 L CA 0.992 55.899 54.840 0.112 0.000 0.749 165 L CB -0.821 41.321 42.059 0.138 0.000 0.901 165 L HN 0.067 nan 8.230 nan 0.000 0.433 166 V N 0.448 120.364 119.914 0.004 0.000 2.407 166 V HA -0.290 3.834 4.120 0.007 0.000 0.248 166 V C 2.364 178.442 176.094 -0.027 0.000 1.055 166 V CA 2.003 64.316 62.300 0.020 0.000 1.049 166 V CB -0.794 31.033 31.823 0.007 0.000 0.662 166 V HN 0.592 nan 8.190 nan 0.000 0.455 167 N N 0.500 119.144 118.700 -0.093 0.000 2.223 167 N HA -0.226 4.519 4.740 0.007 0.000 0.185 167 N C 1.975 177.368 175.510 -0.194 0.000 1.016 167 N CA 1.732 54.708 53.050 -0.123 0.000 0.863 167 N CB 0.025 38.424 38.487 -0.146 0.000 0.983 167 N HN 0.552 nan 8.380 nan 0.000 0.429 168 K N -0.935 119.274 120.400 -0.320 0.000 2.098 168 K HA -0.078 4.246 4.320 0.007 0.000 0.203 168 K C 0.841 177.175 176.600 -0.443 0.000 1.051 168 K CA 0.913 56.908 56.287 -0.487 0.000 0.957 168 K CB 0.062 32.085 32.500 -0.795 0.000 0.738 168 K HN 0.157 nan 8.250 nan 0.000 0.447 169 Y N -0.286 120.007 120.300 -0.011 0.000 2.444 169 Y HA 0.326 4.881 4.550 0.007 0.000 0.249 169 Y C 0.704 176.611 175.900 0.012 0.000 1.134 169 Y CA 0.154 58.272 58.100 0.029 0.000 1.261 169 Y CB 1.143 39.655 38.460 0.087 0.000 1.143 169 Y HN 0.259 nan 8.280 nan 0.000 0.523 170 G N 1.338 110.205 108.800 0.112 0.000 2.712 170 G HA2 -0.232 3.733 3.960 0.007 0.000 0.683 170 G HA3 -0.232 3.733 3.960 0.007 0.000 0.683 170 G C -0.549 174.400 174.900 0.082 0.000 1.320 170 G CA -0.629 44.514 45.100 0.072 0.000 0.847 170 G HN 0.490 nan 8.290 nan 0.000 0.553 171 N N -0.290 118.450 118.700 0.067 0.000 2.364 171 N HA 0.629 5.374 4.740 0.007 0.000 0.264 171 N C 1.738 177.277 175.510 0.049 0.000 1.263 171 N CA 0.796 53.903 53.050 0.094 0.000 0.959 171 N CB 0.547 39.144 38.487 0.182 0.000 1.204 171 N HN 1.657 nan 8.380 nan 0.000 0.550 172 A N -0.508 122.359 122.820 0.078 0.000 2.084 172 A HA -0.177 4.147 4.320 0.007 0.000 0.221 172 A C 1.941 179.498 177.584 -0.044 0.000 1.161 172 A CA 1.889 53.930 52.037 0.006 0.000 0.653 172 A CB -1.368 17.669 19.000 0.062 0.000 0.802 172 A HN 0.827 nan 8.150 nan 0.000 0.457 173 S N -0.695 114.929 115.700 -0.127 0.000 2.562 173 S HA 0.056 4.530 4.470 0.007 0.000 0.221 173 S C 0.969 175.466 174.600 -0.172 0.000 0.975 173 S CA 0.650 58.687 58.200 -0.270 0.000 0.918 173 S CB -0.969 61.766 63.200 -0.775 0.000 0.772 173 S HN 0.726 nan 8.310 nan 0.000 0.531 174 T N -1.190 113.302 114.554 -0.104 0.000 2.927 174 T HA 0.517 4.871 4.350 0.007 0.000 0.281 174 T C -2.037 172.646 174.700 -0.029 0.000 0.998 174 T CA -1.720 60.347 62.100 -0.056 0.000 1.019 174 T CB 0.849 69.705 68.868 -0.021 0.000 1.061 174 T HN -0.144 nan 8.240 nan 0.000 0.518 175 P HA -0.046 nan 4.420 nan 0.000 0.218 175 P C 1.362 178.664 177.300 0.003 0.000 1.148 175 P CA 1.254 64.351 63.100 -0.004 0.000 0.822 175 P CB -0.074 31.625 31.700 -0.000 0.000 0.784 176 T N -5.392 109.182 114.554 0.033 0.000 3.054 176 T HA 0.310 4.665 4.350 0.007 0.000 0.255 176 T C 1.053 175.840 174.700 0.145 0.000 1.035 176 T CA -0.181 61.962 62.100 0.071 0.000 0.941 176 T CB -0.477 68.466 68.868 0.125 0.000 1.026 176 T HN 0.007 nan 8.240 nan 0.000 0.533 177 G N 1.328 110.167 108.800 0.064 0.000 2.594 177 G HA2 0.517 4.481 3.960 0.007 0.000 0.243 177 G HA3 0.517 4.481 3.960 0.007 0.000 0.243 177 G C -0.291 174.509 174.900 -0.167 0.000 1.229 177 G CA -0.791 44.315 45.100 0.010 0.000 0.843 177 G HN 0.552 nan 8.290 nan 0.000 0.578 178 I N 1.238 121.608 120.570 -0.333 0.000 2.379 178 I HA 0.074 4.249 4.170 0.007 0.000 0.290 178 I C 1.291 177.112 176.117 -0.493 0.000 1.063 178 I CA -0.108 60.841 61.300 -0.586 0.000 1.351 178 I CB 1.457 39.046 38.000 -0.685 0.000 1.410 178 I HN 0.639 nan 8.210 nan 0.000 0.505 179 K N 4.245 124.270 120.400 -0.625 0.000 2.228 179 K HA 0.097 4.422 4.320 0.007 0.000 0.202 179 K C 0.872 177.240 176.600 -0.387 0.000 1.051 179 K CA 0.342 56.254 56.287 -0.625 0.000 0.960 179 K CB 0.177 31.932 32.500 -1.242 0.000 0.743 179 K HN 0.804 nan 8.250 nan 0.000 0.458 180 G N -0.541 107.990 108.800 -0.449 0.000 2.660 180 G HA2 0.536 4.500 3.960 0.007 0.000 0.294 180 G HA3 0.536 4.500 3.960 0.007 0.000 0.294 180 G C -1.836 172.730 174.900 -0.557 0.000 1.369 180 G CA -0.553 44.460 45.100 -0.145 0.000 0.912 180 G HN -0.047 nan 8.290 nan 0.000 0.479 181 Y N -0.219 120.123 120.300 0.070 0.000 2.477 181 Y HA 0.687 5.242 4.550 0.009 0.000 0.347 181 Y C 0.425 176.373 175.900 0.079 0.000 0.981 181 Y CA -0.823 57.282 58.100 0.007 0.000 1.033 181 Y CB 2.776 41.224 38.460 -0.020 0.000 1.245 181 Y HN 0.565 nan 8.280 nan 0.000 0.455 182 S N 2.599 118.409 115.700 0.183 0.000 2.509 182 S HA 0.572 5.047 4.470 0.007 0.000 0.297 182 S C -0.502 174.213 174.600 0.192 0.000 1.118 182 S CA -0.639 57.670 58.200 0.182 0.000 1.074 182 S CB 0.348 63.607 63.200 0.098 0.000 1.038 182 S HN 0.582 nan 8.310 nan 0.000 0.498 183 I N 4.822 125.503 120.570 0.185 0.000 2.270 183 I HA 0.136 4.310 4.170 0.007 0.000 0.300 183 I C 0.869 177.114 176.117 0.212 0.000 1.186 183 I CA 0.188 61.589 61.300 0.167 0.000 1.431 183 I CB -0.960 37.130 38.000 0.151 0.000 1.485 183 I HN 0.828 nan 8.210 nan 0.000 0.650 184 D N 3.277 123.825 120.400 0.246 0.000 3.439 184 D HA -0.274 4.370 4.640 0.007 0.000 0.238 184 D C -0.494 175.952 176.300 0.243 0.000 1.727 184 D CA 0.830 55.016 54.000 0.310 0.000 1.145 184 D CB -0.035 41.096 40.800 0.550 0.000 0.764 184 D HN 0.559 nan 8.370 nan 0.000 0.938 185 N N 0.540 119.418 118.700 0.298 0.000 2.369 185 N HA 0.130 4.874 4.740 0.007 0.000 0.287 185 N C -1.062 174.512 175.510 0.107 0.000 1.067 185 N CA -0.069 53.099 53.050 0.197 0.000 0.888 185 N CB 1.239 39.856 38.487 0.216 0.000 1.616 185 N HN 0.452 nan 8.380 nan 0.000 0.482 186 Q N 1.381 121.150 119.800 -0.052 0.000 2.429 186 Q HA -0.140 4.204 4.340 0.007 0.000 0.365 186 Q C -1.652 174.068 176.000 -0.467 0.000 1.384 186 Q CA 0.139 55.848 55.803 -0.157 0.000 1.089 186 Q CB -0.631 28.122 28.738 0.025 0.000 1.264 186 Q HN 0.601 nan 8.270 nan 0.000 0.342 187 P HA -0.243 nan 4.420 nan 0.000 0.218 187 P C 1.061 177.744 177.300 -1.029 0.000 1.148 187 P CA 2.012 64.027 63.100 -1.807 0.000 0.822 187 P CB 0.093 30.879 31.700 -1.523 0.000 0.784 188 A N -0.543 121.941 122.820 -0.561 0.000 2.172 188 A HA -0.018 4.307 4.320 0.007 0.000 0.216 188 A C 2.134 179.590 177.584 -0.213 0.000 1.154 188 A CA 0.858 52.697 52.037 -0.330 0.000 0.701 188 A CB -1.149 17.721 19.000 -0.217 0.000 0.789 188 A HN 0.205 nan 8.150 nan 0.000 0.465 189 L N -2.235 118.855 121.223 -0.221 0.000 2.728 189 L HA 0.076 4.420 4.340 0.007 0.000 0.238 189 L C 1.577 178.500 176.870 0.089 0.000 1.143 189 L CA -0.462 54.299 54.840 -0.132 0.000 0.937 189 L CB -0.148 41.764 42.059 -0.246 0.000 1.225 189 L HN 0.454 nan 8.230 nan 0.000 0.507 190 W N 1.373 122.647 121.300 -0.044 0.000 2.318 190 W HA -0.225 4.439 4.660 0.007 0.000 0.313 190 W C 2.851 179.407 176.519 0.062 0.000 1.221 190 W CA 1.645 58.990 57.345 0.000 0.000 1.266 190 W CB -1.219 28.103 29.460 -0.229 0.000 1.150 190 W HN 0.322 nan 8.180 nan 0.000 0.496 191 S N -1.705 114.175 115.700 0.300 0.000 2.469 191 S HA -0.206 4.268 4.470 0.007 0.000 0.238 191 S C 1.739 176.427 174.600 0.147 0.000 0.998 191 S CA 1.613 59.947 58.200 0.224 0.000 0.957 191 S CB -0.699 62.615 63.200 0.191 0.000 0.764 191 S HN 0.417 nan 8.310 nan 0.000 0.514 192 H N 0.937 120.025 119.070 0.029 0.000 2.406 192 H HA 0.161 4.721 4.556 0.007 0.000 0.304 192 H C 1.572 176.876 175.328 -0.039 0.000 1.042 192 H CA 1.619 57.648 56.048 -0.031 0.000 1.360 192 H CB -0.167 29.532 29.762 -0.105 0.000 1.448 192 H HN 0.423 nan 8.280 nan 0.000 0.553 193 T N 0.521 115.133 114.554 0.097 0.000 2.937 193 T HA -0.003 4.351 4.350 0.007 0.000 0.260 193 T C 0.440 174.965 174.700 -0.291 0.000 1.051 193 T CA 0.698 62.725 62.100 -0.123 0.000 1.141 193 T CB -0.010 68.748 68.868 -0.184 0.000 0.879 193 T HN 0.431 nan 8.240 nan 0.000 0.459 194 H N 0.674 119.840 119.070 0.159 0.000 2.471 194 H HA 0.230 4.790 4.556 0.008 0.000 0.234 194 H C -1.841 173.510 175.328 0.038 0.000 1.388 194 H CA -1.843 54.277 56.048 0.119 0.000 1.198 194 H CB 0.786 30.587 29.762 0.065 0.000 1.714 194 H HN 0.277 nan 8.280 nan 0.000 0.536 195 P HA -0.133 nan 4.420 nan 0.000 0.222 195 P C 1.412 178.650 177.300 -0.102 0.000 1.147 195 P CA 0.759 63.851 63.100 -0.013 0.000 0.790 195 P CB 0.459 32.118 31.700 -0.068 0.000 0.780 196 R N -0.690 119.735 120.500 -0.126 0.000 2.276 196 R HA 0.167 4.511 4.340 0.007 0.000 0.203 196 R C 2.199 178.246 176.300 -0.421 0.000 1.017 196 R CA 0.519 56.536 56.100 -0.138 0.000 1.010 196 R CB -0.553 29.811 30.300 0.107 0.000 0.900 196 R HN 0.378 nan 8.270 nan 0.000 0.469 197 I N -1.529 118.773 120.570 -0.447 0.000 3.300 197 I HA 0.002 4.176 4.170 0.007 0.000 0.279 197 I C 0.798 176.725 176.117 -0.315 0.000 1.172 197 I CA 0.295 61.188 61.300 -0.679 0.000 1.431 197 I CB 0.346 37.986 38.000 -0.599 0.000 1.240 197 I HN 0.053 nan 8.210 nan 0.000 0.453 198 H N 2.675 121.605 119.070 -0.233 0.000 2.429 198 H HA 0.237 4.798 4.556 0.008 0.000 0.231 198 H C -2.143 173.172 175.328 -0.022 0.000 1.416 198 H CA -1.648 54.332 56.048 -0.114 0.000 1.443 198 H CB 1.201 30.886 29.762 -0.128 0.000 1.591 198 H HN -0.019 nan 8.280 nan 0.000 0.507 199 P HA -0.101 nan 4.420 nan 0.000 0.218 199 P C 0.008 177.342 177.300 0.057 0.000 1.148 199 P CA 0.736 63.837 63.100 0.001 0.000 0.822 199 P CB 0.718 32.374 31.700 -0.072 0.000 0.784 200 D N 0.873 121.296 120.400 0.038 0.000 2.264 200 D HA 0.110 4.754 4.640 0.007 0.000 0.249 200 D C 0.385 176.831 176.300 0.244 0.000 1.070 200 D CA -0.293 53.757 54.000 0.083 0.000 0.912 200 D CB 0.301 41.107 40.800 0.010 0.000 1.193 200 D HN -0.035 nan 8.370 nan 0.000 0.427 201 N N 0.511 119.310 118.700 0.164 0.000 2.468 201 N HA 0.003 4.748 4.740 0.007 0.000 0.265 201 N C 0.022 175.655 175.510 0.205 0.000 1.199 201 N CA -0.144 52.998 53.050 0.153 0.000 0.928 201 N CB 0.880 39.403 38.487 0.061 0.000 1.059 201 N HN 0.178 nan 8.380 nan 0.000 0.467 202 V N 2.682 122.716 119.914 0.201 0.000 2.788 202 V HA 0.002 4.127 4.120 0.007 0.000 0.307 202 V C 0.816 176.954 176.094 0.073 0.000 1.069 202 V CA 0.212 62.632 62.300 0.200 0.000 1.173 202 V CB 0.378 32.186 31.823 -0.026 0.000 0.925 202 V HN 0.885 nan 8.190 nan 0.000 0.492 203 T N 3.882 118.511 114.554 0.124 0.000 2.927 203 T HA 0.654 5.009 4.350 0.007 0.000 0.281 203 T C 1.055 175.803 174.700 0.080 0.000 0.998 203 T CA -0.154 61.996 62.100 0.084 0.000 1.019 203 T CB 1.669 70.610 68.868 0.122 0.000 1.061 203 T HN 1.008 nan 8.240 nan 0.000 0.518 204 A N 1.068 123.939 122.820 0.085 0.000 1.930 204 A HA -0.014 4.310 4.320 0.007 0.000 0.217 204 A C 2.324 180.108 177.584 0.333 0.000 1.175 204 A CA 1.264 53.414 52.037 0.189 0.000 0.627 204 A CB -0.780 18.287 19.000 0.112 0.000 0.815 204 A HN 0.917 nan 8.150 nan 0.000 0.443 205 K N -0.547 120.014 120.400 0.268 0.000 2.026 205 K HA -0.183 4.142 4.320 0.007 0.000 0.208 205 K C 2.161 178.904 176.600 0.238 0.000 1.048 205 K CA 1.476 57.923 56.287 0.267 0.000 0.929 205 K CB -0.173 32.447 32.500 0.200 0.000 0.713 205 K HN 0.688 nan 8.250 nan 0.000 0.439 206 E N 1.015 121.348 120.200 0.222 0.000 2.058 206 E HA -0.228 4.126 4.350 0.007 0.000 0.194 206 E C 2.078 178.844 176.600 0.277 0.000 0.997 206 E CA 0.981 57.526 56.400 0.242 0.000 0.801 206 E CB 0.013 29.874 29.700 0.268 0.000 0.746 206 E HN 0.093 nan 8.360 nan 0.000 0.450 207 L N 1.144 122.525 121.223 0.263 0.000 2.046 207 L HA -0.184 4.160 4.340 0.007 0.000 0.208 207 L C 2.198 179.245 176.870 0.294 0.000 1.077 207 L CA 1.401 56.399 54.840 0.262 0.000 0.747 207 L CB -0.483 41.686 42.059 0.184 0.000 0.896 207 L HN 0.227 nan 8.230 nan 0.000 0.432 208 I N -0.193 120.558 120.570 0.300 0.000 2.142 208 I HA -0.263 3.912 4.170 0.007 0.000 0.240 208 I C 2.504 178.708 176.117 0.144 0.000 1.078 208 I CA 1.350 62.768 61.300 0.196 0.000 1.343 208 I CB -1.272 36.819 38.000 0.151 0.000 1.046 208 I HN 0.404 nan 8.210 nan 0.000 0.405 209 E N 0.789 121.092 120.200 0.172 0.000 2.070 209 E HA -0.259 4.095 4.350 0.007 0.000 0.197 209 E C 2.202 178.923 176.600 0.202 0.000 1.004 209 E CA 1.476 57.973 56.400 0.162 0.000 0.805 209 E CB -0.126 29.677 29.700 0.171 0.000 0.744 209 E HN 0.480 nan 8.360 nan 0.000 0.451 210 K N 0.375 120.936 120.400 0.269 0.000 2.057 210 K HA -0.075 4.250 4.320 0.007 0.000 0.207 210 K C 2.449 179.120 176.600 0.120 0.000 1.049 210 K CA 1.235 57.733 56.287 0.352 0.000 0.931 210 K CB -0.082 32.693 32.500 0.457 0.000 0.714 210 K HN -0.050 nan 8.250 nan 0.000 0.440 211 S N 0.823 116.599 115.700 0.126 0.000 2.368 211 S HA -0.117 4.357 4.470 0.007 0.000 0.225 211 S C 2.129 176.719 174.600 -0.016 0.000 1.030 211 S CA 1.184 59.420 58.200 0.059 0.000 0.999 211 S CB -0.206 63.082 63.200 0.146 0.000 0.844 211 S HN 0.043 nan 8.310 nan 0.000 0.459 212 V N 1.871 121.788 119.914 0.005 0.000 2.307 212 V HA -0.168 3.957 4.120 0.007 0.000 0.245 212 V C 2.641 178.732 176.094 -0.004 0.000 1.045 212 V CA 1.674 63.967 62.300 -0.011 0.000 1.024 212 V CB -1.182 30.641 31.823 -0.001 0.000 0.651 212 V HN 0.538 nan 8.190 nan 0.000 0.449 213 A N -0.249 122.595 122.820 0.041 0.000 1.902 213 A HA -0.180 4.144 4.320 0.007 0.000 0.217 213 A C 2.147 179.699 177.584 -0.052 0.000 1.181 213 A CA 2.029 54.126 52.037 0.100 0.000 0.623 213 A CB -0.561 18.641 19.000 0.337 0.000 0.818 213 A HN 0.438 nan 8.150 nan 0.000 0.443 214 L N -0.297 120.669 121.223 -0.429 0.000 2.056 214 L HA -0.050 4.294 4.340 0.007 0.000 0.207 214 L C 2.575 179.295 176.870 -0.249 0.000 1.078 214 L CA 2.472 56.916 54.840 -0.659 0.000 0.749 214 L CB -0.825 40.620 42.059 -1.022 0.000 0.901 214 L HN 0.350 nan 8.230 nan 0.000 0.433 215 S N -0.738 114.873 115.700 -0.150 0.000 2.356 215 S HA -0.233 4.242 4.470 0.007 0.000 0.223 215 S C 2.090 176.663 174.600 -0.045 0.000 1.032 215 S CA 1.601 59.762 58.200 -0.065 0.000 1.005 215 S CB -0.187 62.994 63.200 -0.031 0.000 0.867 215 S HN 0.530 nan 8.310 nan 0.000 0.449 216 K N 0.772 121.153 120.400 -0.031 0.000 2.063 216 K HA -0.045 4.279 4.320 0.007 0.000 0.208 216 K C 2.434 179.036 176.600 0.004 0.000 1.048 216 K CA 1.260 57.543 56.287 -0.006 0.000 0.928 216 K CB -0.435 32.073 32.500 0.013 0.000 0.713 216 K HN 0.446 nan 8.250 nan 0.000 0.442 217 A N 0.980 123.809 122.820 0.014 0.000 1.877 217 A HA -0.136 4.188 4.320 0.007 0.000 0.216 217 A C 2.389 179.973 177.584 0.000 0.000 1.186 217 A CA 1.548 53.615 52.037 0.050 0.000 0.620 217 A CB -0.693 18.374 19.000 0.111 0.000 0.822 217 A HN 0.078 nan 8.150 nan 0.000 0.443 218 V N 0.102 119.974 119.914 -0.070 0.000 2.307 218 V HA -0.257 3.867 4.120 0.007 0.000 0.245 218 V C 2.372 178.418 176.094 -0.080 0.000 1.045 218 V CA 2.347 64.563 62.300 -0.141 0.000 1.024 218 V CB -0.682 31.024 31.823 -0.194 0.000 0.651 218 V HN 0.542 nan 8.190 nan 0.000 0.449 219 K N -0.182 120.193 120.400 -0.042 0.000 2.283 219 K HA -0.128 4.197 4.320 0.007 0.000 0.202 219 K C 2.128 178.709 176.600 -0.033 0.000 1.048 219 K CA 0.908 57.175 56.287 -0.033 0.000 0.948 219 K CB -0.136 32.344 32.500 -0.032 0.000 0.742 219 K HN 0.415 nan 8.250 nan 0.000 0.458 220 K N 0.327 120.722 120.400 -0.008 0.000 2.217 220 K HA -0.056 4.268 4.320 0.007 0.000 0.202 220 K C 1.868 178.490 176.600 0.036 0.000 1.051 220 K CA 0.850 57.145 56.287 0.014 0.000 0.952 220 K CB 0.232 32.756 32.500 0.040 0.000 0.736 220 K HN -0.035 nan 8.250 nan 0.000 0.453 221 V N 0.583 120.517 119.914 0.032 0.000 2.500 221 V HA -0.074 4.050 4.120 0.007 0.000 0.243 221 V C 0.613 176.717 176.094 0.017 0.000 1.039 221 V CA 1.030 63.353 62.300 0.038 0.000 1.053 221 V CB 0.011 31.806 31.823 -0.046 0.000 0.695 221 V HN 0.226 nan 8.190 nan 0.000 0.463 222 D N 0.207 120.606 120.400 -0.002 0.000 2.378 222 D HA 0.227 4.872 4.640 0.007 0.000 0.265 222 D C -1.989 174.307 176.300 -0.008 0.000 1.229 222 D CA -1.959 52.068 54.000 0.045 0.000 0.914 222 D CB 1.849 42.709 40.800 0.099 0.000 1.140 222 D HN 0.137 nan 8.370 nan 0.000 0.516 223 P HA -0.112 nan 4.420 nan 0.000 0.231 223 P C 0.582 177.675 177.300 -0.346 0.000 1.158 223 P CA 0.613 63.545 63.100 -0.280 0.000 0.763 223 P CB 0.092 31.542 31.700 -0.415 0.000 0.805 224 Y N -0.075 120.248 120.300 0.039 0.000 2.478 224 Y HA 0.373 4.928 4.550 0.008 0.000 0.261 224 Y C 1.724 177.656 175.900 0.053 0.000 1.127 224 Y CA -0.461 57.663 58.100 0.039 0.000 1.288 224 Y CB -0.655 37.823 38.460 0.029 0.000 1.084 224 Y HN -0.104 nan 8.280 nan 0.000 0.530 225 A N 1.113 124.048 122.820 0.191 0.000 2.425 225 A HA 0.208 4.533 4.320 0.007 0.000 0.249 225 A C 0.065 177.764 177.584 0.192 0.000 1.084 225 A CA -0.364 51.795 52.037 0.204 0.000 0.781 225 A CB 0.038 19.238 19.000 0.332 0.000 1.019 225 A HN 0.379 nan 8.150 nan 0.000 0.490 226 E N 1.387 121.726 120.200 0.232 0.000 2.197 226 E HA 0.354 4.708 4.350 0.007 0.000 0.281 226 E C -0.790 176.021 176.600 0.351 0.000 0.995 226 E CA -0.557 55.988 56.400 0.241 0.000 0.808 226 E CB 1.311 31.192 29.700 0.302 0.000 1.093 226 E HN 0.442 nan 8.360 nan 0.000 0.394 227 I N 3.689 124.386 120.570 0.212 0.000 2.315 227 I HA 0.238 4.413 4.170 0.007 0.000 0.291 227 I C -0.460 175.793 176.117 0.227 0.000 1.006 227 I CA -0.361 61.093 61.300 0.257 0.000 1.265 227 I CB 0.042 38.118 38.000 0.126 0.000 1.387 227 I HN 0.418 nan 8.210 nan 0.000 0.475 228 F N 3.868 123.874 119.950 0.093 0.000 2.443 228 F HA 0.744 5.275 4.527 0.007 0.000 0.335 228 F C 0.778 176.625 175.800 0.078 0.000 1.104 228 F CA -0.549 57.495 58.000 0.074 0.000 1.013 228 F CB 2.039 41.085 39.000 0.077 0.000 1.136 228 F HN 0.486 nan 8.300 nan 0.000 0.470 229 G N 2.610 111.535 108.800 0.208 0.000 2.632 229 G HA2 0.489 4.453 3.960 0.007 0.000 0.292 229 G HA3 0.489 4.453 3.960 0.007 0.000 0.292 229 G C -3.049 171.785 174.900 -0.111 0.000 1.465 229 G CA -1.134 44.044 45.100 0.131 0.000 0.824 229 G HN 0.224 nan 8.290 nan 0.000 0.509 230 P HA 0.313 nan 4.420 nan 0.000 0.268 230 P C 0.763 177.897 177.300 -0.278 0.000 1.329 230 P CA 0.735 63.606 63.100 -0.382 0.000 0.899 230 P CB 1.040 32.350 31.700 -0.651 0.000 1.378 231 A N -0.543 122.118 122.820 -0.265 0.000 2.739 231 A HA -0.192 4.132 4.320 0.007 0.000 0.296 231 A C 0.115 177.353 177.584 -0.577 0.000 1.488 231 A CA 0.238 52.046 52.037 -0.383 0.000 0.746 231 A CB -2.511 16.394 19.000 -0.158 0.000 1.047 231 A HN 0.233 nan 8.150 nan 0.000 0.477 232 L N -0.217 120.733 121.223 -0.454 0.000 2.453 232 L HA 0.193 4.538 4.340 0.007 0.000 0.272 232 L C 1.805 178.564 176.870 -0.184 0.000 1.182 232 L CA 0.217 54.879 54.840 -0.296 0.000 0.858 232 L CB 0.240 42.167 42.059 -0.219 0.000 1.120 232 L HN 0.732 nan 8.230 nan 0.000 0.474 233 Y N 2.213 122.459 120.300 -0.090 0.000 2.242 233 Y HA 0.234 4.788 4.550 0.007 0.000 0.291 233 Y C 0.872 176.891 175.900 0.200 0.000 1.137 233 Y CA 0.541 58.701 58.100 0.100 0.000 1.181 233 Y CB -0.115 38.356 38.460 0.019 0.000 0.989 233 Y HN 0.500 nan 8.280 nan 0.000 0.527 234 G N -1.925 106.354 108.800 -0.869 0.000 2.488 234 G HA2 0.164 4.129 3.960 0.007 0.000 0.301 234 G HA3 0.164 4.129 3.960 0.007 0.000 0.301 234 G C -0.627 173.623 174.900 -1.084 0.000 1.339 234 G CA -0.420 44.231 45.100 -0.748 0.000 0.803 234 G HN 0.204 nan 8.290 nan 0.000 0.482 235 F N 1.330 120.676 119.950 -1.007 0.000 2.087 235 F HA -0.097 4.435 4.527 0.008 0.000 0.299 235 F C 2.834 178.427 175.800 -0.344 0.000 1.100 235 F CA 3.196 60.699 58.000 -0.827 0.000 1.226 235 F CB -0.086 38.657 39.000 -0.430 0.000 0.983 235 F HN 0.492 nan 8.300 nan 0.000 0.479 236 A N -0.073 122.709 122.820 -0.063 0.000 1.940 236 A HA -0.132 4.192 4.320 0.007 0.000 0.219 236 A C 2.357 179.768 177.584 -0.289 0.000 1.176 236 A CA 1.918 53.926 52.037 -0.048 0.000 0.631 236 A CB -1.496 17.541 19.000 0.061 0.000 0.814 236 A HN 0.502 nan 8.150 nan 0.000 0.446 237 A N -1.524 121.034 122.820 -0.437 0.000 1.929 237 A HA 0.048 4.372 4.320 0.007 0.000 0.216 237 A C 2.038 179.416 177.584 -0.343 0.000 1.176 237 A CA 1.301 53.101 52.037 -0.395 0.000 0.628 237 A CB -0.665 18.108 19.000 -0.377 0.000 0.816 237 A HN 0.521 nan 8.150 nan 0.000 0.444 238 Y N 0.036 119.996 120.300 -0.567 0.000 2.181 238 Y HA -0.166 4.388 4.550 0.007 0.000 0.288 238 Y C 2.422 177.964 175.900 -0.596 0.000 1.146 238 Y CA 1.181 58.902 58.100 -0.631 0.000 1.164 238 Y CB -0.822 37.190 38.460 -0.747 0.000 0.982 238 Y HN 0.585 nan 8.280 nan 0.000 0.515 239 E N -0.456 119.478 120.200 -0.442 0.000 2.051 239 E HA -0.108 4.247 4.350 0.007 0.000 0.189 239 E C 1.033 177.440 176.600 -0.322 0.000 0.979 239 E CA 1.753 57.989 56.400 -0.273 0.000 0.803 239 E CB 0.090 29.591 29.700 -0.332 0.000 0.761 239 E HN 0.427 nan 8.360 nan 0.000 0.451 240 T N -1.838 112.407 114.554 -0.515 0.000 3.332 240 T HA 0.173 4.528 4.350 0.007 0.000 0.304 240 T C 0.431 174.570 174.700 -0.935 0.000 0.971 240 T CA -0.138 61.405 62.100 -0.928 0.000 0.954 240 T CB 0.352 68.968 68.868 -0.419 0.000 1.175 240 T HN 0.158 nan 8.240 nan 0.000 0.519 241 L N 1.290 121.977 121.223 -0.893 0.000 3.660 241 L HA -0.199 4.146 4.340 0.007 0.000 0.440 241 L C 0.338 176.904 176.870 -0.507 0.000 1.262 241 L CA 1.524 55.814 54.840 -0.916 0.000 0.837 241 L CB -1.905 39.320 42.059 -1.390 0.000 1.689 241 L HN 0.849 nan 8.230 nan 0.000 0.890 242 Q N 0.446 120.045 119.800 -0.335 0.000 2.452 242 Q HA -0.216 4.128 4.340 0.007 0.000 0.318 242 Q C 0.661 176.566 176.000 -0.159 0.000 1.386 242 Q CA 1.240 56.942 55.803 -0.168 0.000 0.872 242 Q CB -1.349 27.335 28.738 -0.089 0.000 1.151 242 Q HN 1.014 nan 8.270 nan 0.000 0.417 243 S N -2.443 113.157 115.700 -0.167 0.000 3.706 243 S HA -0.209 4.266 4.470 0.007 0.000 0.363 243 S C 0.393 174.962 174.600 -0.052 0.000 0.999 243 S CA 0.470 58.628 58.200 -0.070 0.000 1.143 243 S CB -1.686 61.493 63.200 -0.035 0.000 0.902 243 S HN 1.296 nan 8.310 nan 0.000 0.476 244 A N 1.024 123.772 122.820 -0.119 0.000 2.587 244 A HA 0.326 4.651 4.320 0.007 0.000 0.235 244 A C -0.231 177.383 177.584 0.051 0.000 1.044 244 A CA -0.406 51.590 52.037 -0.068 0.000 0.754 244 A CB -0.025 18.886 19.000 -0.148 0.000 0.968 244 A HN 0.316 nan 8.150 nan 0.000 0.509 245 P HA -0.188 nan 4.420 nan 0.000 0.217 245 P C 0.532 177.881 177.300 0.082 0.000 1.148 245 P CA 1.907 65.043 63.100 0.061 0.000 0.834 245 P CB 0.097 31.830 31.700 0.055 0.000 0.783 246 D N -3.086 117.375 120.400 0.102 0.000 2.402 246 D HA -0.073 4.571 4.640 0.007 0.000 0.216 246 D C 1.490 177.871 176.300 0.135 0.000 1.128 246 D CA -0.396 53.665 54.000 0.102 0.000 0.833 246 D CB -1.424 39.434 40.800 0.098 0.000 0.971 246 D HN 0.336 nan 8.370 nan 0.000 0.503 247 W N 1.860 123.125 121.300 -0.058 0.000 2.392 247 W HA -0.065 4.599 4.660 0.006 0.000 0.279 247 W C 1.611 178.122 176.519 -0.013 0.000 1.225 247 W CA 1.410 58.712 57.345 -0.070 0.000 1.233 247 W CB 0.058 29.475 29.460 -0.072 0.000 1.122 247 W HN 0.140 nan 8.180 nan 0.000 0.561 248 G N 0.160 108.938 108.800 -0.037 0.000 2.462 248 G HA2 -0.323 3.641 3.960 0.007 0.000 0.220 248 G HA3 -0.323 3.641 3.960 0.007 0.000 0.220 248 G C 1.417 176.221 174.900 -0.161 0.000 1.121 248 G CA 1.936 46.965 45.100 -0.119 0.000 0.758 248 G HN 0.396 nan 8.290 nan 0.000 0.559 249 T N -2.196 112.291 114.554 -0.113 0.000 3.044 249 T HA 0.130 4.484 4.350 0.007 0.000 0.237 249 T C 1.949 176.592 174.700 -0.094 0.000 1.001 249 T CA 0.799 62.854 62.100 -0.075 0.000 1.160 249 T CB -0.045 68.819 68.868 -0.007 0.000 0.889 249 T HN 0.047 nan 8.240 nan 0.000 0.442 250 E N 1.910 122.056 120.200 -0.090 0.000 2.118 250 E HA -0.016 4.339 4.350 0.007 0.000 0.195 250 E C 2.298 178.746 176.600 -0.254 0.000 0.992 250 E CA 1.398 57.767 56.400 -0.051 0.000 0.804 250 E CB -0.878 28.779 29.700 -0.071 0.000 0.741 250 E HN 0.695 nan 8.360 nan 0.000 0.458 251 G N 1.043 109.307 108.800 -0.894 0.000 2.920 251 G HA2 -0.137 3.828 3.960 0.007 0.000 0.208 251 G HA3 -0.137 3.828 3.960 0.007 0.000 0.208 251 G C 0.516 175.149 174.900 -0.445 0.000 1.159 251 G CA -0.286 43.946 45.100 -1.446 0.000 0.784 251 G HN 0.188 nan 8.290 nan 0.000 0.535 252 E N 0.362 120.426 120.200 -0.228 0.000 2.493 252 E HA 0.309 4.663 4.350 0.007 0.000 0.255 252 E C 1.432 177.981 176.600 -0.085 0.000 0.999 252 E CA 0.589 56.920 56.400 -0.114 0.000 0.934 252 E CB -0.189 29.467 29.700 -0.072 0.000 0.940 252 E HN 0.263 nan 8.360 nan 0.000 0.473 253 G N 3.560 112.303 108.800 -0.095 0.000 2.176 253 G HA2 -0.294 3.671 3.960 0.007 0.000 0.253 253 G HA3 -0.294 3.671 3.960 0.007 0.000 0.253 253 G C -0.577 174.193 174.900 -0.216 0.000 0.979 253 G CA 0.279 45.277 45.100 -0.170 0.000 0.641 253 G HN 0.531 nan 8.290 nan 0.000 0.530 254 Y N -0.382 119.966 120.300 0.079 0.000 2.341 254 Y HA 0.641 5.195 4.550 0.007 0.000 0.337 254 Y C 1.422 177.508 175.900 0.310 0.000 1.014 254 Y CA -0.612 57.602 58.100 0.190 0.000 1.111 254 Y CB 1.377 39.985 38.460 0.246 0.000 1.194 254 Y HN 0.031 nan 8.280 nan 0.000 0.462 255 R N 2.266 123.076 120.500 0.517 0.000 2.096 255 R HA -0.082 4.263 4.340 0.007 0.000 0.235 255 R C -0.702 176.040 176.300 0.737 0.000 1.127 255 R CA 1.498 57.893 56.100 0.493 0.000 0.968 255 R CB 0.194 30.694 30.300 0.334 0.000 0.861 255 R HN 0.737 nan 8.270 nan 0.000 0.440 256 W N -3.682 117.917 121.300 0.497 0.000 3.059 256 W HA 0.149 4.814 4.660 0.008 0.000 0.329 256 W C -0.335 176.344 176.519 0.267 0.000 1.246 256 W CA -2.267 55.297 57.345 0.365 0.000 1.190 256 W CB -0.730 28.782 29.460 0.087 0.000 1.423 256 W HN -0.170 nan 8.180 nan 0.000 0.571 257 F N 2.438 122.291 119.950 -0.161 0.000 2.192 257 F HA -0.202 4.329 4.527 0.006 0.000 0.301 257 F C 1.863 177.438 175.800 -0.376 0.000 1.079 257 F CA 2.243 59.919 58.000 -0.541 0.000 1.303 257 F CB 0.001 38.445 39.000 -0.927 0.000 1.024 257 F HN 0.166 nan 8.300 nan 0.000 0.494 258 I N 0.674 120.749 120.570 -0.826 0.000 2.145 258 I HA -0.347 3.827 4.170 0.007 0.000 0.244 258 I C 2.079 177.848 176.117 -0.580 0.000 1.075 258 I CA 1.795 62.509 61.300 -0.976 0.000 1.332 258 I CB -1.460 35.494 38.000 -1.743 0.000 1.033 258 I HN 0.170 nan 8.210 nan 0.000 0.410 259 D N -0.413 119.773 120.400 -0.356 0.000 2.144 259 D HA -0.232 4.413 4.640 0.007 0.000 0.199 259 D C 2.099 178.087 176.300 -0.521 0.000 0.984 259 D CA 1.134 54.936 54.000 -0.330 0.000 0.834 259 D CB -0.484 40.199 40.800 -0.195 0.000 0.955 259 D HN 0.430 nan 8.370 nan 0.000 0.465 260 Y N 0.130 119.989 120.300 -0.736 0.000 2.145 260 Y HA -0.314 4.239 4.550 0.006 0.000 0.286 260 Y C 2.352 177.843 175.900 -0.682 0.000 1.145 260 Y CA 1.455 58.922 58.100 -1.055 0.000 1.148 260 Y CB -0.449 37.574 38.460 -0.728 0.000 0.981 260 Y HN -0.051 nan 8.280 nan 0.000 0.507 261 Y N 0.371 120.203 120.300 -0.780 0.000 2.114 261 Y HA -0.274 4.280 4.550 0.007 0.000 0.284 261 Y C 2.131 177.795 175.900 -0.394 0.000 1.143 261 Y CA 2.101 59.810 58.100 -0.651 0.000 1.135 261 Y CB -0.644 37.354 38.460 -0.769 0.000 0.980 261 Y HN 0.162 nan 8.280 nan 0.000 0.499 262 L N -0.218 120.868 121.223 -0.228 0.000 2.017 262 L HA -0.232 4.112 4.340 0.007 0.000 0.208 262 L C 2.262 179.053 176.870 -0.131 0.000 1.073 262 L CA 1.869 56.664 54.840 -0.076 0.000 0.745 262 L CB -0.693 41.421 42.059 0.091 0.000 0.894 262 L HN 0.210 nan 8.230 nan 0.000 0.432 263 D N -0.133 120.169 120.400 -0.165 0.000 2.097 263 D HA -0.183 4.462 4.640 0.007 0.000 0.195 263 D C 2.163 178.303 176.300 -0.266 0.000 0.989 263 D CA 1.213 55.158 54.000 -0.091 0.000 0.827 263 D CB 0.184 41.033 40.800 0.083 0.000 0.966 263 D HN -0.033 nan 8.370 nan 0.000 0.456 264 K N -0.273 119.855 120.400 -0.453 0.000 2.097 264 K HA -0.031 4.293 4.320 0.007 0.000 0.205 264 K C 2.011 178.387 176.600 -0.374 0.000 1.050 264 K CA 0.569 56.587 56.287 -0.448 0.000 0.938 264 K CB -0.318 31.791 32.500 -0.652 0.000 0.718 264 K HN 0.310 nan 8.250 nan 0.000 0.442 265 M N 0.873 120.212 119.600 -0.435 0.000 2.175 265 M HA -0.076 4.409 4.480 0.007 0.000 0.264 265 M C 2.061 178.156 176.300 -0.342 0.000 1.063 265 M CA 1.309 56.400 55.300 -0.349 0.000 1.119 265 M CB -0.672 31.699 32.600 -0.381 0.000 1.377 265 M HN 0.093 nan 8.290 nan 0.000 0.415 266 K N 0.502 120.539 120.400 -0.604 0.000 2.097 266 K HA -0.173 4.151 4.320 0.007 0.000 0.205 266 K C 2.121 178.434 176.600 -0.478 0.000 1.050 266 K CA 1.226 56.903 56.287 -1.017 0.000 0.938 266 K CB 0.045 31.826 32.500 -1.198 0.000 0.718 266 K HN 0.172 nan 8.250 nan 0.000 0.442 267 K N 0.246 120.452 120.400 -0.323 0.000 2.032 267 K HA -0.150 4.175 4.320 0.007 0.000 0.209 267 K C 1.961 178.466 176.600 -0.159 0.000 1.048 267 K CA 1.405 57.573 56.287 -0.198 0.000 0.927 267 K CB -0.203 32.203 32.500 -0.156 0.000 0.712 267 K HN 0.212 nan 8.250 nan 0.000 0.441 268 A N 0.509 123.231 122.820 -0.163 0.000 1.933 268 A HA -0.114 4.210 4.320 0.007 0.000 0.218 268 A C 2.153 179.683 177.584 -0.091 0.000 1.175 268 A CA 1.966 53.938 52.037 -0.109 0.000 0.628 268 A CB -0.547 18.392 19.000 -0.102 0.000 0.814 268 A HN 0.375 nan 8.150 nan 0.000 0.444 269 S N 0.284 115.915 115.700 -0.114 0.000 2.368 269 S HA -0.142 4.332 4.470 0.007 0.000 0.225 269 S C 1.566 176.127 174.600 -0.066 0.000 1.030 269 S CA 1.363 59.525 58.200 -0.063 0.000 0.999 269 S CB -0.400 62.789 63.200 -0.018 0.000 0.844 269 S HN 0.595 nan 8.310 nan 0.000 0.459 270 D N 1.280 121.617 120.400 -0.106 0.000 2.144 270 D HA -0.076 4.568 4.640 0.007 0.000 0.199 270 D C 1.925 178.192 176.300 -0.055 0.000 0.984 270 D CA 0.937 54.890 54.000 -0.079 0.000 0.834 270 D CB -0.227 40.513 40.800 -0.100 0.000 0.955 270 D HN 0.560 nan 8.370 nan 0.000 0.465 271 E N 0.224 120.390 120.200 -0.057 0.000 2.112 271 E HA -0.136 4.218 4.350 0.007 0.000 0.190 271 E C 1.815 178.398 176.600 -0.029 0.000 0.979 271 E CA 0.587 56.964 56.400 -0.039 0.000 0.814 271 E CB 0.121 29.799 29.700 -0.038 0.000 0.762 271 E HN 0.092 nan 8.360 nan 0.000 0.460 272 E N 0.085 120.266 120.200 -0.030 0.000 2.107 272 E HA -0.081 4.274 4.350 0.007 0.000 0.191 272 E C 1.187 177.776 176.600 -0.019 0.000 0.982 272 E CA 1.337 57.725 56.400 -0.021 0.000 0.809 272 E CB 0.108 29.795 29.700 -0.020 0.000 0.756 272 E HN 0.275 nan 8.360 nan 0.000 0.459 273 G N 0.034 108.822 108.800 -0.020 0.000 2.168 273 G HA2 -0.220 3.745 3.960 0.007 0.000 0.197 273 G HA3 -0.220 3.745 3.960 0.007 0.000 0.197 273 G C -0.124 174.769 174.900 -0.012 0.000 0.997 273 G CA 0.184 45.274 45.100 -0.016 0.000 0.658 273 G HN 0.496 nan 8.290 nan 0.000 0.513 274 K N -1.240 119.155 120.400 -0.008 0.000 2.597 274 K HA 0.624 4.948 4.320 0.007 0.000 0.282 274 K C -0.392 176.219 176.600 0.019 0.000 0.975 274 K CA -1.167 55.119 56.287 -0.002 0.000 0.867 274 K CB 1.262 33.751 32.500 -0.019 0.000 1.465 274 K HN 0.223 nan 8.250 nan 0.000 0.417 275 R N 1.975 122.495 120.500 0.034 0.000 2.421 275 R HA 0.095 4.440 4.340 0.007 0.000 0.305 275 R C -0.006 176.316 176.300 0.037 0.000 1.039 275 R CA 0.035 56.180 56.100 0.074 0.000 1.003 275 R CB 0.198 30.510 30.300 0.021 0.000 0.959 275 R HN 0.761 nan 8.270 nan 0.000 0.427 276 L N 4.500 125.762 121.223 0.064 0.000 2.556 276 L HA 0.190 4.535 4.340 0.007 0.000 0.226 276 L C -0.003 176.874 176.870 0.012 0.000 1.089 276 L CA -0.096 54.757 54.840 0.022 0.000 0.864 276 L CB 0.315 42.374 42.059 0.001 0.000 1.067 276 L HN 0.480 nan 8.230 nan 0.000 0.477 277 L N -0.682 120.553 121.223 0.021 0.000 2.343 277 L HA 0.360 4.705 4.340 0.007 0.000 0.278 277 L C 0.191 176.934 176.870 -0.212 0.000 0.996 277 L CA 0.153 54.958 54.840 -0.059 0.000 0.831 277 L CB 1.150 43.187 42.059 -0.037 0.000 1.232 277 L HN -0.083 nan 8.230 nan 0.000 0.413 278 D N 3.098 123.372 120.400 -0.211 0.000 2.323 278 D HA 0.136 4.780 4.640 0.007 0.000 0.218 278 D C -0.261 175.767 176.300 -0.453 0.000 0.973 278 D CA 0.978 54.789 54.000 -0.315 0.000 0.890 278 D CB 0.974 41.637 40.800 -0.228 0.000 1.011 278 D HN 0.286 nan 8.370 nan 0.000 0.499 279 V N 2.224 121.837 119.914 -0.501 0.000 2.525 279 V HA 0.196 4.321 4.120 0.007 0.000 0.299 279 V C -0.489 175.412 176.094 -0.322 0.000 1.034 279 V CA -0.952 60.997 62.300 -0.584 0.000 0.863 279 V CB 2.526 33.607 31.823 -1.236 0.000 0.999 279 V HN -0.026 nan 8.190 nan 0.000 0.423 280 L N 4.228 125.318 121.223 -0.222 0.000 2.433 280 L HA 0.496 4.841 4.340 0.007 0.000 0.275 280 L C -0.207 176.581 176.870 -0.137 0.000 1.128 280 L CA 0.771 55.532 54.840 -0.131 0.000 0.875 280 L CB 0.474 42.448 42.059 -0.141 0.000 1.171 280 L HN 0.756 nan 8.230 nan 0.000 0.463 281 D N 4.882 125.223 120.400 -0.099 0.000 2.344 281 D HA 0.505 5.150 4.640 0.007 0.000 0.239 281 D C -1.022 175.185 176.300 -0.155 0.000 1.064 281 D CA -0.204 53.783 54.000 -0.021 0.000 0.829 281 D CB 1.540 42.439 40.800 0.164 0.000 1.129 281 D HN 0.404 nan 8.370 nan 0.000 0.506 282 V N 1.324 121.170 119.914 -0.112 0.000 3.078 282 V HA 0.640 4.765 4.120 0.007 0.000 0.311 282 V C -1.075 175.131 176.094 0.186 0.000 1.138 282 V CA -0.817 61.394 62.300 -0.147 0.000 1.007 282 V CB 2.047 33.643 31.823 -0.379 0.000 1.045 282 V HN 0.532 nan 8.190 nan 0.000 0.432 283 H N 1.939 121.130 119.070 0.202 0.000 2.472 283 H HA 0.507 5.068 4.556 0.008 0.000 0.338 283 H C -1.251 174.286 175.328 0.348 0.000 1.133 283 H CA -1.037 55.128 56.048 0.195 0.000 1.216 283 H CB 1.900 31.751 29.762 0.149 0.000 1.497 283 H HN 0.987 nan 8.280 nan 0.000 0.500 284 W N 5.525 126.901 121.300 0.125 0.000 2.517 284 W HA 0.240 4.904 4.660 0.007 0.000 0.301 284 W C -1.915 174.573 176.519 -0.052 0.000 1.002 284 W CA -0.656 56.766 57.345 0.129 0.000 1.415 284 W CB 0.662 30.268 29.460 0.243 0.000 1.275 284 W HN 0.553 nan 8.180 nan 0.000 0.413 285 Y N 5.813 125.996 120.300 -0.194 0.000 2.369 285 Y HA 0.307 4.861 4.550 0.007 0.000 0.337 285 Y C -1.693 173.807 175.900 -0.666 0.000 0.961 285 Y CA -2.385 55.533 58.100 -0.304 0.000 1.186 285 Y CB 0.813 39.227 38.460 -0.076 0.000 1.139 285 Y HN 0.159 nan 8.280 nan 0.000 0.494 286 P HA -0.062 nan 4.420 nan 0.000 0.261 286 P C 0.374 177.440 177.300 -0.390 0.000 1.173 286 P CA 0.425 63.136 63.100 -0.649 0.000 0.760 286 P CB 0.823 32.153 31.700 -0.617 0.000 0.783 287 E N 1.681 121.660 120.200 -0.368 0.000 2.474 287 E HA 0.081 4.436 4.350 0.007 0.000 0.195 287 E C 0.639 177.176 176.600 -0.104 0.000 1.039 287 E CA -0.105 56.184 56.400 -0.184 0.000 0.881 287 E CB 0.214 29.753 29.700 -0.269 0.000 0.970 287 E HN 0.490 nan 8.360 nan 0.000 0.486 288 A N 1.910 124.671 122.820 -0.098 0.000 2.565 288 A HA 0.062 4.386 4.320 0.007 0.000 0.237 288 A C 0.282 177.875 177.584 0.014 0.000 1.053 288 A CA 0.583 52.617 52.037 -0.006 0.000 0.755 288 A CB 0.108 19.153 19.000 0.075 0.000 0.980 288 A HN 0.064 nan 8.150 nan 0.000 0.506 289 R N 0.639 121.158 120.500 0.032 0.000 2.854 289 R HA 0.740 5.084 4.340 0.007 0.000 0.271 289 R C -0.031 176.296 176.300 0.044 0.000 0.996 289 R CA -0.110 56.013 56.100 0.038 0.000 0.961 289 R CB 2.562 32.887 30.300 0.041 0.000 1.182 289 R HN 1.017 nan 8.270 nan 0.000 0.479 290 G N -1.102 107.721 108.800 0.038 0.000 2.733 290 G HA2 0.422 4.386 3.960 0.007 0.000 0.297 290 G HA3 0.422 4.386 3.960 0.007 0.000 0.297 290 G C 0.079 174.991 174.900 0.019 0.000 1.452 290 G CA -0.135 44.985 45.100 0.032 0.000 0.940 290 G HN 0.783 nan 8.290 nan 0.000 0.547 291 G N -0.388 108.417 108.800 0.008 0.000 2.225 291 G HA2 0.246 4.210 3.960 0.007 0.000 0.267 291 G HA3 0.246 4.210 3.960 0.007 0.000 0.267 291 G C 1.626 176.531 174.900 0.008 0.000 1.024 291 G CA 1.447 46.548 45.100 0.001 0.000 0.784 291 G HN 2.783 nan 8.290 nan 0.000 0.507 292 G N -1.241 107.568 108.800 0.015 0.000 2.143 292 G HA2 0.054 4.019 3.960 0.007 0.000 0.249 292 G HA3 0.054 4.019 3.960 0.007 0.000 0.249 292 G C 0.087 175.003 174.900 0.027 0.000 0.981 292 G CA 1.377 46.489 45.100 0.019 0.000 0.665 292 G HN 2.172 nan 8.290 nan 0.000 0.528 293 E N -1.497 118.721 120.200 0.030 0.000 2.433 293 E HA 0.646 5.001 4.350 0.007 0.000 0.278 293 E C -0.235 176.391 176.600 0.044 0.000 0.976 293 E CA -1.342 55.081 56.400 0.039 0.000 0.793 293 E CB 1.234 30.955 29.700 0.036 0.000 1.311 293 E HN 0.227 nan 8.360 nan 0.000 0.460 294 R N 1.252 121.786 120.500 0.056 0.000 2.594 294 R HA 0.168 4.513 4.340 0.007 0.000 0.272 294 R C 1.382 177.699 176.300 0.029 0.000 1.074 294 R CA 0.130 56.259 56.100 0.049 0.000 1.105 294 R CB 0.422 30.772 30.300 0.084 0.000 1.008 294 R HN 0.773 nan 8.270 nan 0.000 0.472 295 I N 0.753 121.326 120.570 0.004 0.000 2.756 295 I HA -0.024 4.150 4.170 0.007 0.000 0.262 295 I C 0.572 176.681 176.117 -0.014 0.000 1.225 295 I CA -0.071 61.237 61.300 0.012 0.000 1.472 295 I CB -0.396 37.626 38.000 0.037 0.000 1.094 295 I HN 0.441 nan 8.210 nan 0.000 0.454 296 C N -1.544 117.694 119.300 -0.103 0.000 2.822 296 C HA 0.724 5.188 4.460 0.007 0.000 0.341 296 C C -0.170 174.745 174.990 -0.125 0.000 1.301 296 C CA -1.159 57.732 59.018 -0.211 0.000 1.706 296 C CB 1.048 28.478 27.740 -0.516 0.000 2.178 296 C HN 0.456 nan 8.230 nan 0.000 0.481 297 F N 1.210 121.187 119.950 0.045 0.000 2.448 297 F HA 0.171 4.702 4.527 0.007 0.000 0.366 297 F C 1.336 177.147 175.800 0.018 0.000 1.110 297 F CA 1.960 59.964 58.000 0.007 0.000 1.228 297 F CB -1.681 37.293 39.000 -0.043 0.000 1.732 297 F HN 2.015 nan 8.300 nan 0.000 0.795 298 G N -0.179 108.743 108.800 0.205 0.000 2.176 298 G HA2 0.153 4.118 3.960 0.007 0.000 0.252 298 G HA3 0.153 4.118 3.960 0.007 0.000 0.252 298 G C 0.420 175.378 174.900 0.098 0.000 1.024 298 G CA 0.163 45.341 45.100 0.130 0.000 0.755 298 G HN 1.908 nan 8.290 nan 0.000 0.507 299 A N -0.251 122.624 122.820 0.092 0.000 2.425 299 A HA 0.544 4.869 4.320 0.007 0.000 0.249 299 A C 0.376 177.989 177.584 0.048 0.000 1.084 299 A CA 0.485 52.559 52.037 0.061 0.000 0.781 299 A CB 0.521 19.551 19.000 0.050 0.000 1.019 299 A HN 0.607 nan 8.150 nan 0.000 0.490 300 D N 2.511 122.928 120.400 0.029 0.000 2.339 300 D HA 0.310 4.955 4.640 0.007 0.000 0.241 300 D C -1.354 174.936 176.300 -0.017 0.000 1.183 300 D CA -1.922 52.089 54.000 0.018 0.000 0.859 300 D CB 1.052 41.863 40.800 0.018 0.000 1.067 300 D HN 0.202 nan 8.370 nan 0.000 0.484 301 P HA -0.100 nan 4.420 nan 0.000 0.228 301 P C 0.730 177.964 177.300 -0.109 0.000 1.151 301 P CA 0.540 63.566 63.100 -0.123 0.000 0.770 301 P CB 0.443 32.130 31.700 -0.020 0.000 0.786 302 R N -0.790 119.697 120.500 -0.022 0.000 2.200 302 R HA 0.073 4.418 4.340 0.007 0.000 0.208 302 R C 1.286 177.579 176.300 -0.012 0.000 1.033 302 R CA 0.071 56.176 56.100 0.008 0.000 1.000 302 R CB -0.767 29.549 30.300 0.026 0.000 0.906 302 R HN 0.096 nan 8.270 nan 0.000 0.462 303 N N 1.707 120.389 118.700 -0.031 0.000 2.402 303 N HA -0.034 4.711 4.740 0.007 0.000 0.259 303 N C 0.669 176.144 175.510 -0.059 0.000 1.167 303 N CA 0.116 53.145 53.050 -0.034 0.000 0.949 303 N CB 0.443 38.917 38.487 -0.021 0.000 1.212 303 N HN -0.011 nan 8.380 nan 0.000 0.493 304 I N 2.183 122.705 120.570 -0.080 0.000 2.286 304 I HA -0.191 3.983 4.170 0.007 0.000 0.248 304 I C 1.895 177.911 176.117 -0.169 0.000 1.115 304 I CA 1.000 62.198 61.300 -0.171 0.000 1.392 304 I CB -0.637 37.205 38.000 -0.262 0.000 1.065 304 I HN 0.512 nan 8.210 nan 0.000 0.418 305 E N 0.668 120.806 120.200 -0.104 0.000 2.110 305 E HA -0.139 4.215 4.350 0.007 0.000 0.193 305 E C 2.204 178.793 176.600 -0.018 0.000 0.988 305 E CA 1.522 57.884 56.400 -0.063 0.000 0.804 305 E CB -0.370 29.307 29.700 -0.038 0.000 0.745 305 E HN 0.466 nan 8.360 nan 0.000 0.458 306 T N 2.038 116.584 114.554 -0.013 0.000 2.777 306 T HA -0.093 4.262 4.350 0.007 0.000 0.266 306 T C 1.586 176.308 174.700 0.037 0.000 1.040 306 T CA 1.147 63.256 62.100 0.014 0.000 1.141 306 T CB -0.177 68.694 68.868 0.004 0.000 0.868 306 T HN 0.085 nan 8.240 nan 0.000 0.444 307 N N 1.346 120.059 118.700 0.023 0.000 2.120 307 N HA -0.049 4.696 4.740 0.007 0.000 0.188 307 N C 1.813 177.437 175.510 0.190 0.000 1.024 307 N CA 1.056 54.167 53.050 0.102 0.000 0.852 307 N CB -0.194 38.386 38.487 0.154 0.000 1.003 307 N HN 0.446 nan 8.380 nan 0.000 0.424 308 K N 0.659 121.137 120.400 0.129 0.000 2.097 308 K HA 0.068 4.392 4.320 0.007 0.000 0.205 308 K C 2.035 178.712 176.600 0.128 0.000 1.050 308 K CA 1.068 57.442 56.287 0.145 0.000 0.938 308 K CB -0.079 32.442 32.500 0.036 0.000 0.718 308 K HN 0.127 nan 8.250 nan 0.000 0.442 309 A N 1.524 124.408 122.820 0.106 0.000 1.969 309 A HA -0.166 4.158 4.320 0.007 0.000 0.218 309 A C 2.075 179.750 177.584 0.151 0.000 1.169 309 A CA 1.265 53.378 52.037 0.128 0.000 0.635 309 A CB -0.404 18.658 19.000 0.103 0.000 0.810 309 A HN 0.217 nan 8.150 nan 0.000 0.445 310 R N -0.241 120.350 120.500 0.152 0.000 2.081 310 R HA -0.054 4.290 4.340 0.007 0.000 0.235 310 R C 1.838 178.259 176.300 0.201 0.000 1.131 310 R CA 1.449 57.666 56.100 0.195 0.000 0.960 310 R CB -0.401 30.011 30.300 0.188 0.000 0.856 310 R HN 0.516 nan 8.270 nan 0.000 0.436 311 L N 0.490 121.812 121.223 0.165 0.000 2.131 311 L HA -0.189 4.155 4.340 0.007 0.000 0.210 311 L C 2.325 179.236 176.870 0.068 0.000 1.092 311 L CA 1.065 55.982 54.840 0.128 0.000 0.759 311 L CB -0.276 41.867 42.059 0.140 0.000 0.903 311 L HN 0.268 nan 8.230 nan 0.000 0.435 312 Q N -0.682 119.137 119.800 0.032 0.000 2.376 312 Q HA 0.096 4.441 4.340 0.007 0.000 0.206 312 Q C 2.416 178.271 176.000 -0.243 0.000 0.921 312 Q CA 0.997 56.697 55.803 -0.172 0.000 0.911 312 Q CB -0.155 28.460 28.738 -0.204 0.000 1.032 312 Q HN 0.431 nan 8.270 nan 0.000 0.510 313 A N 2.257 125.124 122.820 0.078 0.000 1.958 313 A HA -0.165 4.159 4.320 0.007 0.000 0.221 313 A C -0.459 177.309 177.584 0.308 0.000 1.178 313 A CA 1.468 53.663 52.037 0.264 0.000 0.642 313 A CB -1.521 17.701 19.000 0.371 0.000 0.816 313 A HN 0.253 nan 8.150 nan 0.000 0.453 314 P HA -0.150 nan 4.420 nan 0.000 0.219 314 P C 1.241 178.608 177.300 0.112 0.000 1.146 314 P CA 1.148 64.326 63.100 0.130 0.000 0.808 314 P CB -0.131 31.542 31.700 -0.045 0.000 0.779 315 R N -1.403 119.042 120.500 -0.092 0.000 2.193 315 R HA -0.041 4.303 4.340 0.007 0.000 0.229 315 R C 1.869 177.967 176.300 -0.336 0.000 1.110 315 R CA 1.335 57.171 56.100 -0.441 0.000 0.988 315 R CB -1.081 28.792 30.300 -0.711 0.000 0.871 315 R HN 0.184 nan 8.270 nan 0.000 0.458 316 T N 1.278 115.865 114.554 0.056 0.000 2.962 316 T HA -0.026 4.329 4.350 0.007 0.000 0.270 316 T C 1.644 176.345 174.700 0.001 0.000 1.088 316 T CA 0.781 62.966 62.100 0.142 0.000 1.127 316 T CB -0.009 69.057 68.868 0.330 0.000 0.883 316 T HN 0.179 nan 8.240 nan 0.000 0.493 317 L N -0.033 121.183 121.223 -0.013 0.000 2.217 317 L HA 0.045 4.389 4.340 0.007 0.000 0.211 317 L C 2.397 179.231 176.870 -0.060 0.000 1.107 317 L CA 0.923 55.727 54.840 -0.060 0.000 0.783 317 L CB -0.210 41.872 42.059 0.038 0.000 0.919 317 L HN 0.603 nan 8.230 nan 0.000 0.442 318 W N -2.669 118.493 121.300 -0.231 0.000 2.804 318 W HA 0.250 4.914 4.660 0.007 0.000 0.205 318 W C -0.127 176.296 176.519 -0.159 0.000 0.994 318 W CA -0.265 56.856 57.345 -0.374 0.000 1.269 318 W CB -0.142 28.817 29.460 -0.835 0.000 0.761 318 W HN -0.121 nan 8.180 nan 0.000 0.745 319 D N 5.187 124.877 120.400 -1.183 0.000 2.352 319 D HA 0.173 4.818 4.640 0.007 0.000 0.245 319 D C -0.948 175.120 176.300 -0.388 0.000 1.224 319 D CA -2.174 51.190 54.000 -1.061 0.000 0.879 319 D CB 1.748 41.587 40.800 -1.602 0.000 1.057 319 D HN -0.153 nan 8.370 nan 0.000 0.491 320 P HA -0.126 nan 4.420 nan 0.000 0.222 320 P C 0.971 178.219 177.300 -0.087 0.000 1.147 320 P CA 0.977 64.022 63.100 -0.093 0.000 0.790 320 P CB 0.009 31.691 31.700 -0.029 0.000 0.780 321 T N -5.758 108.740 114.554 -0.093 0.000 3.100 321 T HA -0.026 4.328 4.350 0.007 0.000 0.253 321 T C 0.399 175.078 174.700 -0.035 0.000 1.118 321 T CA -0.216 61.850 62.100 -0.055 0.000 1.058 321 T CB -0.821 68.030 68.868 -0.029 0.000 0.953 321 T HN -0.060 nan 8.240 nan 0.000 0.515 322 Y N 1.999 122.183 120.300 -0.194 0.000 2.335 322 Y HA 0.567 5.121 4.550 0.007 0.000 0.339 322 Y C -0.775 175.049 175.900 -0.127 0.000 0.987 322 Y CA -2.357 55.644 58.100 -0.165 0.000 1.140 322 Y CB 0.567 38.895 38.460 -0.221 0.000 1.173 322 Y HN 0.068 nan 8.280 nan 0.000 0.486 323 I N 7.210 127.313 120.570 -0.780 0.000 2.382 323 I HA 0.171 4.346 4.170 0.007 0.000 0.285 323 I C -0.087 175.543 176.117 -0.810 0.000 1.007 323 I CA -0.817 60.127 61.300 -0.592 0.000 1.142 323 I CB 1.096 38.892 38.000 -0.340 0.000 1.289 323 I HN 0.713 nan 8.210 nan 0.000 0.453 324 E N 4.169 124.001 120.200 -0.613 0.000 2.369 324 E HA 0.141 4.495 4.350 0.007 0.000 0.255 324 E C -0.634 175.848 176.600 -0.197 0.000 1.172 324 E CA -0.610 55.585 56.400 -0.340 0.000 0.932 324 E CB 1.110 30.798 29.700 -0.019 0.000 1.040 324 E HN 0.348 nan 8.360 nan 0.000 0.454 325 D N 1.014 121.358 120.400 -0.094 0.000 2.468 325 D HA 0.182 4.826 4.640 0.007 0.000 0.218 325 D C -1.370 174.911 176.300 -0.030 0.000 1.155 325 D CA -0.078 53.886 54.000 -0.059 0.000 0.924 325 D CB -0.083 40.703 40.800 -0.023 0.000 1.029 325 D HN 0.554 nan 8.370 nan 0.000 0.515 326 S N 2.828 118.501 115.700 -0.045 0.000 2.615 326 S HA 0.212 4.686 4.470 0.007 0.000 0.268 326 S C 0.955 175.570 174.600 0.025 0.000 1.146 326 S CA -1.032 57.154 58.200 -0.024 0.000 0.818 326 S CB 0.068 63.174 63.200 -0.157 0.000 1.111 326 S HN 0.411 nan 8.310 nan 0.000 0.465 327 W N 0.838 122.169 121.300 0.052 0.000 2.425 327 W HA 0.071 4.735 4.660 0.007 0.000 0.277 327 W C 1.159 177.752 176.519 0.123 0.000 1.231 327 W CA 0.817 58.261 57.345 0.166 0.000 1.248 327 W CB -1.150 28.391 29.460 0.136 0.000 1.117 327 W HN 0.604 nan 8.180 nan 0.000 0.568 328 I N 1.821 121.915 120.570 -0.793 0.000 2.233 328 I HA -0.101 4.074 4.170 0.007 0.000 0.243 328 I C 2.933 178.824 176.117 -0.377 0.000 1.093 328 I CA 1.811 62.585 61.300 -0.877 0.000 1.380 328 I CB -1.230 36.093 38.000 -1.128 0.000 1.067 328 I HN 0.016 nan 8.210 nan 0.000 0.413 329 G N -0.130 108.505 108.800 -0.275 0.000 2.432 329 G HA2 -0.273 3.691 3.960 0.007 0.000 0.219 329 G HA3 -0.273 3.691 3.960 0.007 0.000 0.219 329 G C 1.579 176.380 174.900 -0.165 0.000 1.135 329 G CA 0.560 45.543 45.100 -0.195 0.000 0.767 329 G HN 0.407 nan 8.290 nan 0.000 0.550 330 Q N -1.201 118.519 119.800 -0.133 0.000 2.089 330 Q HA -0.028 4.316 4.340 0.007 0.000 0.195 330 Q C 1.944 177.775 176.000 -0.281 0.000 0.963 330 Q CA 0.918 56.575 55.803 -0.242 0.000 0.834 330 Q CB -0.074 28.487 28.738 -0.296 0.000 0.906 330 Q HN 0.644 nan 8.270 nan 0.000 0.452 331 W N -0.075 121.236 121.300 0.019 0.000 3.107 331 W HA 0.224 4.888 4.660 0.008 0.000 0.293 331 W C 0.524 177.086 176.519 0.071 0.000 1.239 331 W CA -0.345 57.044 57.345 0.073 0.000 1.653 331 W CB 0.991 30.552 29.460 0.169 0.000 1.068 331 W HN -0.136 nan 8.180 nan 0.000 0.615 332 K N 0.737 121.233 120.400 0.159 0.000 2.896 332 K HA 0.213 4.537 4.320 0.007 0.000 0.210 332 K C 0.728 177.367 176.600 0.063 0.000 1.116 332 K CA -0.192 56.182 56.287 0.146 0.000 1.050 332 K CB 0.353 32.744 32.500 -0.182 0.000 0.812 332 K HN 0.187 nan 8.250 nan 0.000 0.462 333 K N 0.589 120.991 120.400 0.003 0.000 2.152 333 K HA -0.189 4.136 4.320 0.007 0.000 0.206 333 K C 1.293 177.846 176.600 -0.078 0.000 1.048 333 K CA 1.629 57.884 56.287 -0.053 0.000 0.933 333 K CB 0.064 32.518 32.500 -0.078 0.000 0.721 333 K HN 0.120 nan 8.250 nan 0.000 0.447 334 D N -0.216 120.105 120.400 -0.131 0.000 2.351 334 D HA -0.142 4.503 4.640 0.007 0.000 0.216 334 D C 0.435 176.402 176.300 -0.556 0.000 0.968 334 D CA 0.853 54.641 54.000 -0.354 0.000 0.899 334 D CB 0.119 40.625 40.800 -0.491 0.000 0.907 334 D HN 0.117 nan 8.370 nan 0.000 0.514 335 F N -0.356 119.552 119.950 -0.071 0.000 2.654 335 F HA 0.354 4.885 4.527 0.007 0.000 0.303 335 F C 0.093 175.894 175.800 0.002 0.000 1.099 335 F CA -0.331 57.618 58.000 -0.085 0.000 1.270 335 F CB 0.402 39.454 39.000 0.087 0.000 1.024 335 F HN -0.179 nan 8.300 nan 0.000 0.548 336 L N 1.822 123.091 121.223 0.076 0.000 2.354 336 L HA 0.516 4.861 4.340 0.007 0.000 0.269 336 L C -2.263 174.604 176.870 -0.005 0.000 1.005 336 L CA -2.200 52.665 54.840 0.043 0.000 0.819 336 L CB 1.876 43.934 42.059 -0.002 0.000 1.311 336 L HN -0.238 nan 8.230 nan 0.000 0.423 337 P HA 0.042 nan 4.420 nan 0.000 0.271 337 P C 0.685 177.998 177.300 0.021 0.000 1.216 337 P CA -0.291 62.794 63.100 -0.024 0.000 0.776 337 P CB 1.532 33.184 31.700 -0.079 0.000 0.881 338 I N 3.378 123.939 120.570 -0.015 0.000 2.163 338 I HA -0.257 3.917 4.170 0.007 0.000 0.243 338 I C 2.230 178.366 176.117 0.032 0.000 1.085 338 I CA 1.505 62.810 61.300 0.009 0.000 1.347 338 I CB -0.761 37.037 38.000 -0.336 0.000 1.044 338 I HN 0.308 nan 8.210 nan 0.000 0.408 339 L N 0.340 121.531 121.223 -0.053 0.000 2.012 339 L HA -0.157 4.187 4.340 0.007 0.000 0.210 339 L C -0.181 176.734 176.870 0.076 0.000 1.073 339 L CA 1.521 56.360 54.840 -0.000 0.000 0.748 339 L CB -2.260 39.790 42.059 -0.015 0.000 0.891 339 L HN 0.205 nan 8.230 nan 0.000 0.431 340 P HA -0.117 nan 4.420 nan 0.000 0.217 340 P C 0.937 178.328 177.300 0.151 0.000 1.150 340 P CA 1.337 64.509 63.100 0.121 0.000 0.832 340 P CB -0.033 31.730 31.700 0.105 0.000 0.787 341 N N -1.210 117.597 118.700 0.178 0.000 2.142 341 N HA -0.060 4.685 4.740 0.007 0.000 0.186 341 N C 1.586 177.345 175.510 0.414 0.000 1.023 341 N CA 0.868 54.076 53.050 0.262 0.000 0.852 341 N CB -0.719 37.926 38.487 0.265 0.000 0.998 341 N HN 0.066 nan 8.380 nan 0.000 0.424 342 L N 0.119 121.560 121.223 0.363 0.000 2.056 342 L HA -0.101 4.244 4.340 0.007 0.000 0.207 342 L C 1.891 178.868 176.870 0.177 0.000 1.078 342 L CA 0.868 55.868 54.840 0.266 0.000 0.749 342 L CB -0.385 41.721 42.059 0.079 0.000 0.901 342 L HN 0.211 nan 8.230 nan 0.000 0.433 343 L N -0.417 120.892 121.223 0.144 0.000 2.093 343 L HA -0.224 4.120 4.340 0.007 0.000 0.208 343 L C 2.201 179.154 176.870 0.138 0.000 1.085 343 L CA 1.300 56.207 54.840 0.112 0.000 0.755 343 L CB -0.522 41.601 42.059 0.108 0.000 0.904 343 L HN 0.302 nan 8.230 nan 0.000 0.435 344 D N -0.470 120.034 120.400 0.174 0.000 2.117 344 D HA -0.169 4.476 4.640 0.007 0.000 0.197 344 D C 2.201 178.637 176.300 0.227 0.000 0.987 344 D CA 1.395 55.498 54.000 0.173 0.000 0.829 344 D CB 0.191 41.092 40.800 0.168 0.000 0.961 344 D HN 0.068 nan 8.370 nan 0.000 0.460 345 S N -0.627 115.267 115.700 0.324 0.000 2.368 345 S HA -0.081 4.393 4.470 0.007 0.000 0.225 345 S C 2.059 176.862 174.600 0.339 0.000 1.030 345 S CA 0.656 59.116 58.200 0.434 0.000 0.999 345 S CB -0.255 63.252 63.200 0.510 0.000 0.844 345 S HN 0.336 nan 8.310 nan 0.000 0.459 346 I N 1.628 122.323 120.570 0.208 0.000 2.179 346 I HA -0.219 3.956 4.170 0.007 0.000 0.242 346 I C 2.470 178.667 176.117 0.134 0.000 1.088 346 I CA 1.348 62.734 61.300 0.143 0.000 1.357 346 I CB -0.418 37.613 38.000 0.051 0.000 1.051 346 I HN 0.339 nan 8.210 nan 0.000 0.409 347 E N 0.726 120.989 120.200 0.105 0.000 2.118 347 E HA -0.249 4.106 4.350 0.007 0.000 0.195 347 E C 2.126 178.749 176.600 0.039 0.000 0.992 347 E CA 1.181 57.621 56.400 0.066 0.000 0.804 347 E CB -0.045 29.689 29.700 0.057 0.000 0.741 347 E HN 0.500 nan 8.360 nan 0.000 0.458 348 K N -0.369 120.056 120.400 0.041 0.000 2.098 348 K HA -0.053 4.272 4.320 0.007 0.000 0.203 348 K C 1.408 177.812 176.600 -0.327 0.000 1.051 348 K CA 0.995 57.192 56.287 -0.150 0.000 0.957 348 K CB 0.126 32.520 32.500 -0.177 0.000 0.738 348 K HN 0.162 nan 8.250 nan 0.000 0.447 349 Y N -2.023 118.348 120.300 0.118 0.000 2.462 349 Y HA 0.164 4.719 4.550 0.007 0.000 0.253 349 Y C 0.036 175.999 175.900 0.105 0.000 1.095 349 Y CA -0.238 57.922 58.100 0.098 0.000 1.283 349 Y CB 0.777 39.306 38.460 0.117 0.000 1.138 349 Y HN -0.020 nan 8.280 nan 0.000 0.522 350 Y N 0.935 121.290 120.300 0.092 0.000 2.632 350 Y HA 0.270 4.825 4.550 0.008 0.000 0.291 350 Y C -3.031 172.865 175.900 -0.007 0.000 1.098 350 Y CA -2.532 55.578 58.100 0.018 0.000 1.271 350 Y CB 0.820 39.271 38.460 -0.014 0.000 1.120 350 Y HN -0.108 nan 8.280 nan 0.000 0.574 351 P HA 0.119 nan 4.420 nan 0.000 0.265 351 P C 0.725 178.026 177.300 0.001 0.000 1.187 351 P CA 2.612 65.759 63.100 0.079 0.000 0.766 351 P CB 0.826 32.566 31.700 0.067 0.000 0.820 352 G N 1.160 109.916 108.800 -0.073 0.000 2.217 352 G HA2 -0.216 3.748 3.960 0.007 0.000 0.246 352 G HA3 -0.216 3.748 3.960 0.007 0.000 0.246 352 G C 0.301 175.043 174.900 -0.263 0.000 0.990 352 G CA 0.070 45.087 45.100 -0.139 0.000 0.627 352 G HN 0.608 nan 8.290 nan 0.000 0.522 353 T N 2.408 116.759 114.554 -0.338 0.000 2.901 353 T HA 0.475 4.830 4.350 0.007 0.000 0.301 353 T C 0.690 175.209 174.700 -0.301 0.000 1.012 353 T CA 0.302 62.148 62.100 -0.425 0.000 1.135 353 T CB 1.322 69.912 68.868 -0.463 0.000 0.936 353 T HN 0.441 nan 8.240 nan 0.000 0.539 354 K N 1.281 121.461 120.400 -0.367 0.000 2.098 354 K HA 0.619 4.944 4.320 0.007 0.000 0.244 354 K C -0.709 175.746 176.600 -0.241 0.000 1.014 354 K CA -0.875 55.209 56.287 -0.338 0.000 0.917 354 K CB 0.597 32.726 32.500 -0.617 0.000 1.072 354 K HN 0.248 nan 8.250 nan 0.000 0.477 355 L N 0.466 121.604 121.223 -0.141 0.000 2.385 355 L HA 0.626 4.971 4.340 0.007 0.000 0.273 355 L C -1.654 175.171 176.870 -0.075 0.000 0.990 355 L CA -0.181 54.590 54.840 -0.115 0.000 0.821 355 L CB 1.719 43.722 42.059 -0.094 0.000 1.279 355 L HN 0.751 nan 8.230 nan 0.000 0.412 356 A N 5.353 128.131 122.820 -0.069 0.000 2.449 356 A HA 0.820 5.145 4.320 0.007 0.000 0.302 356 A C -1.360 176.205 177.584 -0.031 0.000 1.048 356 A CA -0.497 51.529 52.037 -0.018 0.000 0.708 356 A CB 1.350 20.474 19.000 0.207 0.000 1.274 356 A HN 0.496 nan 8.150 nan 0.000 0.410 357 I N 3.445 123.960 120.570 -0.092 0.000 2.412 357 I HA 0.173 4.347 4.170 0.007 0.000 0.279 357 I C 1.439 177.681 176.117 0.209 0.000 1.063 357 I CA -0.036 61.289 61.300 0.041 0.000 1.193 357 I CB -0.043 37.894 38.000 -0.106 0.000 1.370 357 I HN 0.800 nan 8.210 nan 0.000 0.479 358 T N 0.954 115.672 114.554 0.273 0.000 3.160 358 T HA 0.182 4.537 4.350 0.007 0.000 0.257 358 T C 0.545 175.322 174.700 0.128 0.000 1.147 358 T CA 0.483 62.727 62.100 0.240 0.000 1.064 358 T CB 0.211 69.241 68.868 0.271 0.000 0.949 358 T HN 0.539 nan 8.240 nan 0.000 0.526 359 E N 0.175 120.426 120.200 0.085 0.000 2.321 359 E HA 0.512 4.866 4.350 0.007 0.000 0.281 359 E C -1.813 174.700 176.600 -0.145 0.000 0.910 359 E CA -1.110 55.177 56.400 -0.188 0.000 0.770 359 E CB 2.166 31.421 29.700 -0.742 0.000 1.225 359 E HN 0.524 nan 8.360 nan 0.000 0.417 360 Y N -0.045 120.128 120.300 -0.211 0.000 2.662 360 Y HA 0.703 5.258 4.550 0.007 0.000 0.334 360 Y C -2.014 173.966 175.900 0.133 0.000 1.185 360 Y CA -1.112 56.895 58.100 -0.154 0.000 1.074 360 Y CB 1.778 40.442 38.460 0.340 0.000 1.330 360 Y HN 0.349 nan 8.280 nan 0.000 0.458 361 D N 0.934 121.567 120.400 0.389 0.000 2.614 361 D HA 0.197 4.842 4.640 0.007 0.000 0.203 361 D C -1.689 174.826 176.300 0.360 0.000 1.312 361 D CA -0.489 53.822 54.000 0.518 0.000 0.889 361 D CB 0.698 41.693 40.800 0.325 0.000 1.615 361 D HN 0.602 nan 8.370 nan 0.000 0.567 362 Y N 2.611 123.143 120.300 0.385 0.000 2.461 362 Y HA 0.444 4.999 4.550 0.007 0.000 0.277 362 Y C 1.698 177.699 175.900 0.169 0.000 1.182 362 Y CA 0.804 59.047 58.100 0.239 0.000 1.276 362 Y CB 0.302 38.903 38.460 0.236 0.000 1.087 362 Y HN 0.705 nan 8.280 nan 0.000 0.519 363 G N -0.201 108.758 108.800 0.264 0.000 2.750 363 G HA2 0.005 3.970 3.960 0.007 0.000 0.228 363 G HA3 0.005 3.970 3.960 0.007 0.000 0.228 363 G C 0.819 175.849 174.900 0.217 0.000 1.367 363 G CA -0.235 44.979 45.100 0.189 0.000 0.871 363 G HN 1.049 nan 8.290 nan 0.000 0.560 364 G N -1.267 107.636 108.800 0.172 0.000 2.296 364 G HA2 0.092 4.056 3.960 0.007 0.000 0.282 364 G HA3 0.092 4.056 3.960 0.007 0.000 0.282 364 G C 2.095 177.132 174.900 0.229 0.000 1.014 364 G CA 1.389 46.598 45.100 0.181 0.000 0.812 364 G HN 2.472 nan 8.290 nan 0.000 0.508 365 G N 1.033 109.971 108.800 0.230 0.000 2.517 365 G HA2 -0.250 3.714 3.960 0.007 0.000 0.222 365 G HA3 -0.250 3.714 3.960 0.007 0.000 0.222 365 G C 1.326 176.372 174.900 0.243 0.000 1.109 365 G CA 1.440 46.673 45.100 0.222 0.000 0.746 365 G HN 1.109 nan 8.290 nan 0.000 0.576 366 N N -0.998 117.859 118.700 0.262 0.000 2.273 366 N HA 0.048 4.792 4.740 0.007 0.000 0.231 366 N C -0.174 175.577 175.510 0.401 0.000 1.134 366 N CA -0.345 52.895 53.050 0.316 0.000 0.856 366 N CB -0.255 38.362 38.487 0.218 0.000 1.068 366 N HN 0.408 nan 8.380 nan 0.000 0.510 367 H N -0.089 119.069 119.070 0.147 0.000 2.690 367 H HA 0.227 4.788 4.556 0.007 0.000 0.368 367 H C 0.552 175.538 175.328 -0.569 0.000 1.150 367 H CA -0.730 55.232 56.048 -0.142 0.000 1.174 367 H CB 2.407 32.157 29.762 -0.020 0.000 1.684 367 H HN -0.092 nan 8.280 nan 0.000 0.538 368 I N 3.289 123.022 120.570 -1.396 0.000 2.248 368 I HA -0.274 3.900 4.170 0.007 0.000 0.248 368 I C 2.291 178.246 176.117 -0.269 0.000 1.107 368 I CA 2.605 63.279 61.300 -1.044 0.000 1.373 368 I CB -0.516 37.035 38.000 -0.747 0.000 1.055 368 I HN 0.802 nan 8.210 nan 0.000 0.418 369 T N -2.403 112.177 114.554 0.043 0.000 2.962 369 T HA -0.005 4.350 4.350 0.007 0.000 0.270 369 T C 2.000 176.817 174.700 0.196 0.000 1.088 369 T CA 0.831 63.049 62.100 0.197 0.000 1.127 369 T CB -1.363 67.698 68.868 0.321 0.000 0.883 369 T HN 0.424 nan 8.240 nan 0.000 0.493 370 G N 0.828 109.748 108.800 0.200 0.000 2.448 370 G HA2 0.221 4.185 3.960 0.007 0.000 0.218 370 G HA3 0.221 4.185 3.960 0.007 0.000 0.218 370 G C 1.568 176.578 174.900 0.184 0.000 1.135 370 G CA 0.427 45.651 45.100 0.207 0.000 0.784 370 G HN 0.617 nan 8.290 nan 0.000 0.543 371 G N 0.939 109.858 108.800 0.200 0.000 2.396 371 G HA2 -0.043 3.922 3.960 0.007 0.000 0.214 371 G HA3 -0.043 3.922 3.960 0.007 0.000 0.214 371 G C 1.715 176.857 174.900 0.404 0.000 1.166 371 G CA 0.472 45.741 45.100 0.281 0.000 0.793 371 G HN 0.405 nan 8.290 nan 0.000 0.533 372 I N 1.386 122.148 120.570 0.320 0.000 2.252 372 I HA -0.123 4.051 4.170 0.007 0.000 0.245 372 I C 3.266 179.462 176.117 0.133 0.000 1.102 372 I CA 0.915 62.336 61.300 0.202 0.000 1.385 372 I CB -0.160 37.899 38.000 0.099 0.000 1.064 372 I HN 0.229 nan 8.210 nan 0.000 0.414 373 A N 0.264 123.152 122.820 0.113 0.000 1.902 373 A HA -0.288 4.036 4.320 0.007 0.000 0.217 373 A C 2.239 179.768 177.584 -0.090 0.000 1.181 373 A CA 1.952 54.002 52.037 0.022 0.000 0.623 373 A CB -0.616 18.447 19.000 0.104 0.000 0.818 373 A HN 0.412 nan 8.150 nan 0.000 0.443 374 Q N 0.066 119.874 119.800 0.014 0.000 2.050 374 Q HA -0.065 4.279 4.340 0.007 0.000 0.202 374 Q C 2.037 178.016 176.000 -0.034 0.000 0.980 374 Q CA 2.414 58.208 55.803 -0.016 0.000 0.840 374 Q CB -0.679 28.079 28.738 0.033 0.000 0.898 374 Q HN 0.541 nan 8.270 nan 0.000 0.424 375 A N 0.107 122.998 122.820 0.117 0.000 1.972 375 A HA -0.188 4.137 4.320 0.007 0.000 0.219 375 A C 1.951 179.580 177.584 0.076 0.000 1.169 375 A CA 1.797 53.975 52.037 0.235 0.000 0.635 375 A CB -0.859 18.327 19.000 0.311 0.000 0.810 375 A HN 0.534 nan 8.150 nan 0.000 0.446 376 D N -0.382 120.018 120.400 -0.000 0.000 2.097 376 D HA -0.103 4.542 4.640 0.007 0.000 0.197 376 D C 1.943 178.059 176.300 -0.308 0.000 0.984 376 D CA 1.451 55.441 54.000 -0.017 0.000 0.826 376 D CB -0.170 40.647 40.800 0.028 0.000 0.973 376 D HN 0.133 nan 8.370 nan 0.000 0.460 377 V N 0.756 120.386 119.914 -0.473 0.000 2.332 377 V HA -0.235 3.889 4.120 0.007 0.000 0.248 377 V C 2.677 178.126 176.094 -1.074 0.000 1.055 377 V CA 1.252 63.044 62.300 -0.848 0.000 1.038 377 V CB -0.479 30.730 31.823 -1.023 0.000 0.651 377 V HN 0.287 nan 8.190 nan 0.000 0.450 378 L N 0.216 120.966 121.223 -0.787 0.000 2.093 378 L HA -0.056 4.289 4.340 0.007 0.000 0.208 378 L C 2.640 179.031 176.870 -0.799 0.000 1.085 378 L CA 1.606 55.989 54.840 -0.762 0.000 0.755 378 L CB -1.127 40.443 42.059 -0.815 0.000 0.904 378 L HN 0.468 nan 8.230 nan 0.000 0.435 379 G N 0.351 108.613 108.800 -0.897 0.000 2.418 379 G HA2 -0.197 3.768 3.960 0.007 0.000 0.217 379 G HA3 -0.197 3.768 3.960 0.007 0.000 0.217 379 G C 1.598 175.894 174.900 -1.007 0.000 1.158 379 G CA 0.575 44.892 45.100 -1.304 0.000 0.771 379 G HN 0.258 nan 8.290 nan 0.000 0.545 380 I N -0.001 120.138 120.570 -0.718 0.000 2.179 380 I HA -0.105 4.069 4.170 0.007 0.000 0.242 380 I C 2.433 178.595 176.117 0.076 0.000 1.088 380 I CA 0.703 61.889 61.300 -0.189 0.000 1.357 380 I CB -0.247 37.642 38.000 -0.184 0.000 1.051 380 I HN 0.009 nan 8.210 nan 0.000 0.409 381 F N 1.174 121.005 119.950 -0.199 0.000 2.126 381 F HA -0.147 4.385 4.527 0.008 0.000 0.299 381 F C 2.537 178.249 175.800 -0.146 0.000 1.096 381 F CA 1.247 59.145 58.000 -0.170 0.000 1.255 381 F CB -1.798 37.034 39.000 -0.280 0.000 0.997 381 F HN 0.053 nan 8.300 nan 0.000 0.479 382 G N -0.780 108.011 108.800 -0.015 0.000 2.404 382 G HA2 -0.261 3.704 3.960 0.007 0.000 0.215 382 G HA3 -0.261 3.704 3.960 0.007 0.000 0.215 382 G C 1.795 176.691 174.900 -0.008 0.000 1.174 382 G CA 0.735 45.820 45.100 -0.024 0.000 0.780 382 G HN 0.311 nan 8.290 nan 0.000 0.537 383 K N -0.648 119.723 120.400 -0.048 0.000 2.097 383 K HA -0.033 4.292 4.320 0.007 0.000 0.205 383 K C 1.605 177.981 176.600 -0.374 0.000 1.050 383 K CA 0.829 57.000 56.287 -0.193 0.000 0.938 383 K CB -0.181 32.167 32.500 -0.254 0.000 0.718 383 K HN 0.444 nan 8.250 nan 0.000 0.442 384 Y N -0.509 119.795 120.300 0.007 0.000 2.461 384 Y HA 0.213 4.767 4.550 0.007 0.000 0.277 384 Y C 1.131 177.048 175.900 0.028 0.000 1.182 384 Y CA 0.350 58.469 58.100 0.032 0.000 1.276 384 Y CB 1.003 39.502 38.460 0.064 0.000 1.087 384 Y HN 0.321 nan 8.280 nan 0.000 0.519 385 G N -0.029 108.818 108.800 0.078 0.000 2.132 385 G HA2 -0.263 3.701 3.960 0.007 0.000 0.234 385 G HA3 -0.263 3.701 3.960 0.007 0.000 0.234 385 G C -0.062 174.863 174.900 0.041 0.000 0.989 385 G CA 0.007 45.138 45.100 0.051 0.000 0.676 385 G HN 0.100 nan 8.290 nan 0.000 0.522 386 V N 0.505 120.430 119.914 0.018 0.000 2.655 386 V HA 0.209 4.333 4.120 0.007 0.000 0.300 386 V C 1.453 177.528 176.094 -0.030 0.000 1.044 386 V CA 0.766 63.018 62.300 -0.079 0.000 1.095 386 V CB 1.033 32.672 31.823 -0.307 0.000 0.952 386 V HN 0.377 nan 8.190 nan 0.000 0.485 387 Y N 5.247 125.460 120.300 -0.144 0.000 2.231 387 Y HA 0.316 4.870 4.550 0.007 0.000 0.294 387 Y C 0.505 176.376 175.900 -0.049 0.000 1.120 387 Y CA 1.047 59.099 58.100 -0.081 0.000 1.141 387 Y CB 0.423 38.831 38.460 -0.086 0.000 1.022 387 Y HN 0.464 nan 8.280 nan 0.000 0.523 388 L N 0.297 121.430 121.223 -0.150 0.000 2.466 388 L HA 0.774 5.118 4.340 0.007 0.000 0.258 388 L C -1.810 174.972 176.870 -0.147 0.000 0.973 388 L CA -0.683 54.028 54.840 -0.214 0.000 0.826 388 L CB 2.045 43.959 42.059 -0.242 0.000 1.372 388 L HN -0.007 nan 8.230 nan 0.000 0.409 389 A N 1.411 124.181 122.820 -0.082 0.000 2.488 389 A HA 0.797 5.122 4.320 0.007 0.000 0.298 389 A C -1.042 176.695 177.584 0.256 0.000 1.044 389 A CA -0.175 51.897 52.037 0.057 0.000 0.693 389 A CB 1.905 20.886 19.000 -0.032 0.000 1.272 389 A HN 0.632 nan 8.150 nan 0.000 0.402 390 T N -0.299 114.468 114.554 0.355 0.000 2.965 390 T HA 0.536 4.890 4.350 0.007 0.000 0.306 390 T C -0.575 174.202 174.700 0.128 0.000 0.991 390 T CA -0.332 61.925 62.100 0.261 0.000 1.001 390 T CB 0.482 69.452 68.868 0.170 0.000 0.984 390 T HN 0.998 nan 8.240 nan 0.000 0.446 391 F N 3.959 123.799 119.950 -0.183 0.000 2.506 391 F HA 0.481 5.013 4.527 0.008 0.000 0.351 391 F C -0.085 175.614 175.800 -0.168 0.000 1.136 391 F CA -0.806 56.825 58.000 -0.614 0.000 1.298 391 F CB 0.543 39.327 39.000 -0.360 0.000 1.145 391 F HN 0.737 nan 8.300 nan 0.000 0.593 392 W N 7.922 128.493 121.300 -1.215 0.000 2.318 392 W HA 0.579 5.243 4.660 0.008 0.000 0.315 392 W C -0.845 174.977 176.519 -1.162 0.000 1.033 392 W CA -0.351 56.523 57.345 -0.784 0.000 1.275 392 W CB 0.994 30.279 29.460 -0.292 0.000 1.250 392 W HN 0.937 nan 8.180 nan 0.000 0.421 393 G N 4.303 112.491 108.800 -1.020 0.000 2.358 393 G HA2 0.178 4.142 3.960 0.007 0.000 0.301 393 G HA3 0.178 4.142 3.960 0.007 0.000 0.301 393 G C -1.373 173.461 174.900 -0.110 0.000 1.539 393 G CA -0.800 44.036 45.100 -0.440 0.000 0.893 393 G HN 0.452 nan 8.290 nan 0.000 0.636 394 D N -0.195 120.207 120.400 0.003 0.000 2.478 394 D HA 0.575 5.220 4.640 0.007 0.000 0.269 394 D C 1.573 177.931 176.300 0.095 0.000 1.232 394 D CA 0.178 54.191 54.000 0.022 0.000 1.059 394 D CB 0.855 41.662 40.800 0.011 0.000 1.104 394 D HN 0.887 nan 8.370 nan 0.000 0.566 395 A N -0.561 122.290 122.820 0.051 0.000 2.248 395 A HA -0.036 4.289 4.320 0.007 0.000 0.210 395 A C 1.828 179.436 177.584 0.041 0.000 1.174 395 A CA 1.277 53.337 52.037 0.040 0.000 0.750 395 A CB -1.149 17.859 19.000 0.014 0.000 0.780 395 A HN 0.551 nan 8.150 nan 0.000 0.478 396 S N -0.036 115.703 115.700 0.064 0.000 2.561 396 S HA -0.001 4.473 4.470 0.007 0.000 0.225 396 S C 0.547 175.195 174.600 0.081 0.000 0.977 396 S CA -0.003 58.237 58.200 0.066 0.000 0.926 396 S CB -0.368 62.879 63.200 0.078 0.000 0.769 396 S HN 0.508 nan 8.310 nan 0.000 0.533 397 N N 4.093 122.854 118.700 0.101 0.000 3.245 397 N HA 0.090 4.834 4.740 0.007 0.000 0.296 397 N C 0.699 176.217 175.510 0.013 0.000 1.254 397 N CA 0.047 53.160 53.050 0.107 0.000 1.190 397 N CB 0.235 38.827 38.487 0.174 0.000 1.460 397 N HN 0.624 nan 8.380 nan 0.000 0.538 398 N N 0.703 119.392 118.700 -0.018 0.000 2.149 398 N HA -0.234 4.510 4.740 0.007 0.000 0.188 398 N C 1.057 176.400 175.510 -0.278 0.000 1.019 398 N CA 1.423 54.381 53.050 -0.153 0.000 0.857 398 N CB -0.466 37.902 38.487 -0.199 0.000 0.997 398 N HN 0.388 nan 8.380 nan 0.000 0.426 399 Y N 1.545 121.766 120.300 -0.131 0.000 2.314 399 Y HA 0.023 4.577 4.550 0.007 0.000 0.293 399 Y C 2.721 178.467 175.900 -0.255 0.000 1.129 399 Y CA 1.358 59.320 58.100 -0.230 0.000 1.201 399 Y CB -0.431 37.964 38.460 -0.108 0.000 0.999 399 Y HN 0.094 nan 8.280 nan 0.000 0.541 400 T N -0.303 114.223 114.554 -0.048 0.000 2.746 400 T HA -0.180 4.174 4.350 0.007 0.000 0.267 400 T C 1.602 176.161 174.700 -0.234 0.000 1.039 400 T CA 1.719 63.707 62.100 -0.187 0.000 1.142 400 T CB -0.216 68.399 68.868 -0.422 0.000 0.866 400 T HN 0.418 nan 8.240 nan 0.000 0.444 401 E N 1.210 121.282 120.200 -0.214 0.000 2.153 401 E HA -0.044 4.311 4.350 0.007 0.000 0.194 401 E C 2.532 179.020 176.600 -0.188 0.000 0.988 401 E CA 0.904 57.200 56.400 -0.173 0.000 0.811 401 E CB -0.222 29.397 29.700 -0.136 0.000 0.746 401 E HN 0.490 nan 8.360 nan 0.000 0.466 402 A N 1.295 123.918 122.820 -0.329 0.000 1.898 402 A HA -0.085 4.240 4.320 0.007 0.000 0.216 402 A C 2.466 179.881 177.584 -0.281 0.000 1.181 402 A CA 1.589 53.342 52.037 -0.474 0.000 0.620 402 A CB -1.137 17.221 19.000 -1.069 0.000 0.819 402 A HN 0.359 nan 8.150 nan 0.000 0.442 403 G N -0.044 108.634 108.800 -0.204 0.000 2.442 403 G HA2 -0.191 3.773 3.960 0.007 0.000 0.219 403 G HA3 -0.191 3.773 3.960 0.007 0.000 0.219 403 G C 1.506 176.536 174.900 0.218 0.000 1.141 403 G CA 1.180 46.388 45.100 0.181 0.000 0.763 403 G HN 0.491 nan 8.290 nan 0.000 0.554 404 I N 0.687 121.307 120.570 0.083 0.000 2.233 404 I HA -0.108 4.066 4.170 0.007 0.000 0.243 404 I C 2.348 178.527 176.117 0.104 0.000 1.093 404 I CA 0.683 62.048 61.300 0.109 0.000 1.380 404 I CB -0.205 37.824 38.000 0.048 0.000 1.067 404 I HN 0.031 nan 8.210 nan 0.000 0.413 405 N N 0.857 119.586 118.700 0.049 0.000 2.364 405 N HA -0.157 4.588 4.740 0.007 0.000 0.183 405 N C 1.756 177.331 175.510 0.108 0.000 1.022 405 N CA 0.947 54.017 53.050 0.034 0.000 0.883 405 N CB -0.329 38.153 38.487 -0.009 0.000 0.965 405 N HN 0.208 nan 8.380 nan 0.000 0.438 406 L N -0.332 121.006 121.223 0.192 0.000 2.191 406 L HA -0.116 4.228 4.340 0.007 0.000 0.212 406 L C 1.365 178.308 176.870 0.123 0.000 1.103 406 L CA 1.524 56.494 54.840 0.217 0.000 0.769 406 L CB -0.288 41.915 42.059 0.239 0.000 0.908 406 L HN 0.134 nan 8.230 nan 0.000 0.438 407 Y N -1.754 118.546 120.300 -0.001 0.000 2.396 407 Y HA -0.023 4.532 4.550 0.008 0.000 0.292 407 Y C 2.543 178.310 175.900 -0.222 0.000 1.128 407 Y CA 1.185 59.181 58.100 -0.174 0.000 1.194 407 Y CB -0.333 37.808 38.460 -0.531 0.000 1.124 407 Y HN 0.260 nan 8.280 nan 0.000 0.543 408 T N -3.131 111.362 114.554 -0.101 0.000 3.051 408 T HA 0.091 4.445 4.350 0.007 0.000 0.255 408 T C 0.647 175.274 174.700 -0.122 0.000 1.085 408 T CA 0.620 62.631 62.100 -0.149 0.000 1.109 408 T CB 0.055 68.843 68.868 -0.133 0.000 0.921 408 T HN 0.083 nan 8.240 nan 0.000 0.488 409 N N 0.399 119.026 118.700 -0.121 0.000 2.926 409 N HA 0.087 4.832 4.740 0.007 0.000 0.201 409 N C 0.038 175.387 175.510 -0.267 0.000 1.419 409 N CA -0.411 52.490 53.050 -0.247 0.000 0.838 409 N CB 0.079 38.464 38.487 -0.171 0.000 1.534 409 N HN 0.430 nan 8.380 nan 0.000 0.569 410 Y N -0.109 120.032 120.300 -0.267 0.000 2.352 410 Y HA 0.115 4.669 4.550 0.007 0.000 0.292 410 Y C 1.225 176.802 175.900 -0.539 0.000 1.136 410 Y CA 1.281 59.179 58.100 -0.336 0.000 1.227 410 Y CB -0.149 38.051 38.460 -0.432 0.000 0.991 410 Y HN 0.071 nan 8.280 nan 0.000 0.545 411 D N -1.236 118.592 120.400 -0.953 0.000 2.369 411 D HA 0.212 4.857 4.640 0.007 0.000 0.211 411 D C 1.806 177.940 176.300 -0.276 0.000 1.077 411 D CA 0.279 53.879 54.000 -0.667 0.000 0.842 411 D CB 0.002 40.281 40.800 -0.869 0.000 0.947 411 D HN 0.471 nan 8.370 nan 0.000 0.509 412 G N 1.583 110.220 108.800 -0.271 0.000 2.179 412 G HA2 -0.349 3.616 3.960 0.007 0.000 0.260 412 G HA3 -0.349 3.616 3.960 0.007 0.000 0.260 412 G C 0.602 175.406 174.900 -0.160 0.000 0.977 412 G CA 0.565 45.572 45.100 -0.154 0.000 0.641 412 G HN 0.618 nan 8.290 nan 0.000 0.533 413 K N -1.386 118.875 120.400 -0.232 0.000 2.706 413 K HA 0.562 4.886 4.320 0.007 0.000 0.203 413 K C 1.266 177.734 176.600 -0.220 0.000 1.102 413 K CA 0.238 56.414 56.287 -0.185 0.000 1.058 413 K CB 0.773 33.188 32.500 -0.143 0.000 0.779 413 K HN 1.426 nan 8.250 nan 0.000 0.483 414 G N 0.386 109.024 108.800 -0.270 0.000 2.213 414 G HA2 -0.237 3.728 3.960 0.007 0.000 0.226 414 G HA3 -0.237 3.728 3.960 0.007 0.000 0.226 414 G C 0.488 175.175 174.900 -0.355 0.000 0.992 414 G CA -0.416 44.533 45.100 -0.251 0.000 0.632 414 G HN 0.625 nan 8.290 nan 0.000 0.511 415 G N 0.946 109.378 108.800 -0.613 0.000 2.305 415 G HA2 0.502 4.466 3.960 0.007 0.000 0.243 415 G HA3 0.502 4.466 3.960 0.007 0.000 0.243 415 G C 0.196 174.645 174.900 -0.753 0.000 1.288 415 G CA 1.037 45.594 45.100 -0.905 0.000 0.901 415 G HN 1.174 nan 8.290 nan 0.000 0.516 416 K N 1.214 121.525 120.400 -0.148 0.000 2.509 416 K HA 0.573 4.898 4.320 0.007 0.000 0.266 416 K C -1.073 175.660 176.600 0.222 0.000 0.987 416 K CA -1.187 55.163 56.287 0.105 0.000 0.868 416 K CB 1.405 33.885 32.500 -0.033 0.000 1.421 416 K HN 0.231 nan 8.250 nan 0.000 0.444 417 F N 1.596 121.595 119.950 0.083 0.000 2.545 417 F HA 0.259 4.791 4.527 0.007 0.000 0.348 417 F C 0.994 176.612 175.800 -0.303 0.000 1.163 417 F CA 0.914 58.858 58.000 -0.094 0.000 1.331 417 F CB 0.635 39.650 39.000 0.025 0.000 1.138 417 F HN 0.759 nan 8.300 nan 0.000 0.602 418 G N 2.469 110.693 108.800 -0.960 0.000 2.664 418 G HA2 0.114 4.078 3.960 0.007 0.000 0.242 418 G HA3 0.114 4.078 3.960 0.007 0.000 0.242 418 G C -0.008 174.714 174.900 -0.297 0.000 1.225 418 G CA 0.017 44.762 45.100 -0.592 0.000 0.849 418 G HN 0.778 nan 8.290 nan 0.000 0.581 419 D N -1.725 118.586 120.400 -0.147 0.000 2.369 419 D HA 0.075 4.720 4.640 0.007 0.000 0.211 419 D C 0.472 176.745 176.300 -0.045 0.000 1.077 419 D CA 0.000 53.974 54.000 -0.044 0.000 0.842 419 D CB 0.290 41.073 40.800 -0.029 0.000 0.947 419 D HN 0.127 nan 8.370 nan 0.000 0.509 420 T N 0.339 114.842 114.554 -0.086 0.000 2.864 420 T HA 0.319 4.673 4.350 0.007 0.000 0.299 420 T C -0.635 174.024 174.700 -0.069 0.000 1.011 420 T CA -0.648 61.418 62.100 -0.056 0.000 0.975 420 T CB 1.572 70.415 68.868 -0.042 0.000 0.962 420 T HN 0.033 nan 8.240 nan 0.000 0.448 421 S N 3.002 118.687 115.700 -0.026 0.000 2.564 421 S HA 0.554 5.028 4.470 0.007 0.000 0.278 421 S C 0.258 174.851 174.600 -0.012 0.000 1.333 421 S CA -0.529 57.670 58.200 -0.001 0.000 1.048 421 S CB 0.019 63.233 63.200 0.024 0.000 0.900 421 S HN 0.682 nan 8.310 nan 0.000 0.505 422 V N 2.577 122.491 119.914 0.000 0.000 3.102 422 V HA 0.639 4.764 4.120 0.007 0.000 0.312 422 V C -0.267 175.829 176.094 0.003 0.000 1.135 422 V CA -1.413 60.886 62.300 -0.000 0.000 1.022 422 V CB 1.407 33.233 31.823 0.006 0.000 1.056 422 V HN 0.948 nan 8.190 nan 0.000 0.436 423 K N 0.911 121.309 120.400 -0.004 0.000 2.472 423 K HA 0.331 4.655 4.320 0.007 0.000 0.280 423 K C -0.820 175.775 176.600 -0.007 0.000 1.028 423 K CA 0.239 56.517 56.287 -0.014 0.000 1.045 423 K CB 0.033 32.528 32.500 -0.009 0.000 0.902 423 K HN 1.000 nan 8.250 nan 0.000 0.478 424 C N 6.095 125.377 119.300 -0.031 0.000 2.679 424 C HA 0.366 4.830 4.460 0.007 0.000 0.354 424 C C -1.534 173.398 174.990 -0.098 0.000 1.067 424 C CA -0.668 58.323 59.018 -0.045 0.000 1.317 424 C CB 0.422 28.146 27.740 -0.027 0.000 1.843 424 C HN 0.852 nan 8.230 nan 0.000 0.459 425 E N 2.599 122.746 120.200 -0.089 0.000 2.207 425 E HA 0.527 4.882 4.350 0.007 0.000 0.270 425 E C -0.299 176.234 176.600 -0.112 0.000 0.927 425 E CA -0.187 56.158 56.400 -0.091 0.000 0.799 425 E CB 2.194 31.865 29.700 -0.049 0.000 1.172 425 E HN 0.680 nan 8.360 nan 0.000 0.404 426 T N -0.488 114.010 114.554 -0.094 0.000 2.885 426 T HA 0.230 4.584 4.350 0.007 0.000 0.285 426 T C 0.917 175.600 174.700 -0.028 0.000 1.019 426 T CA -0.380 61.673 62.100 -0.078 0.000 1.010 426 T CB 0.801 69.629 68.868 -0.067 0.000 1.022 426 T HN 0.379 nan 8.240 nan 0.000 0.466 427 S N 2.098 117.782 115.700 -0.027 0.000 2.562 427 S HA 0.141 4.615 4.470 0.007 0.000 0.221 427 S C 0.327 174.929 174.600 0.004 0.000 0.975 427 S CA 0.008 58.199 58.200 -0.015 0.000 0.918 427 S CB 0.074 63.253 63.200 -0.035 0.000 0.772 427 S HN 0.709 nan 8.310 nan 0.000 0.531 428 D N 1.204 121.616 120.400 0.019 0.000 2.330 428 D HA 0.228 4.872 4.640 0.007 0.000 0.249 428 D C 0.779 177.116 176.300 0.062 0.000 1.306 428 D CA -0.455 53.564 54.000 0.032 0.000 0.956 428 D CB 0.937 41.742 40.800 0.008 0.000 1.261 428 D HN 0.368 nan 8.370 nan 0.000 0.544 429 I N -0.026 120.596 120.570 0.086 0.000 3.176 429 I HA 0.086 4.260 4.170 0.007 0.000 0.275 429 I C 1.529 177.706 176.117 0.099 0.000 1.298 429 I CA 0.495 61.874 61.300 0.131 0.000 1.445 429 I CB 0.189 38.334 38.000 0.243 0.000 1.075 429 I HN 0.203 nan 8.210 nan 0.000 0.482 430 E N 1.368 121.607 120.200 0.065 0.000 2.102 430 E HA -0.106 4.248 4.350 0.007 0.000 0.190 430 E C 2.057 178.690 176.600 0.054 0.000 0.971 430 E CA 0.758 57.185 56.400 0.045 0.000 0.821 430 E CB 0.329 30.056 29.700 0.044 0.000 0.777 430 E HN 0.337 nan 8.360 nan 0.000 0.460 431 V N 0.462 120.411 119.914 0.058 0.000 3.541 431 V HA 0.082 4.206 4.120 0.007 0.000 0.267 431 V C 0.137 176.296 176.094 0.109 0.000 1.213 431 V CA 0.975 63.314 62.300 0.066 0.000 1.149 431 V CB 0.407 32.248 31.823 0.030 0.000 0.822 431 V HN 0.397 nan 8.190 nan 0.000 0.462 432 S N -1.601 114.169 115.700 0.116 0.000 2.625 432 S HA 0.737 5.211 4.470 0.007 0.000 0.271 432 S C -0.805 173.823 174.600 0.046 0.000 1.161 432 S CA -0.519 57.763 58.200 0.136 0.000 0.820 432 S CB 2.257 65.648 63.200 0.318 0.000 1.137 432 S HN 0.099 nan 8.310 nan 0.000 0.470 433 S N -0.256 115.418 115.700 -0.043 0.000 2.541 433 S HA 0.932 5.407 4.470 0.007 0.000 0.271 433 S C -1.228 173.158 174.600 -0.357 0.000 1.133 433 S CA -0.395 57.694 58.200 -0.186 0.000 0.876 433 S CB 1.635 64.803 63.200 -0.054 0.000 1.105 433 S HN 1.585 nan 8.310 nan 0.000 0.470 434 A N 2.032 124.459 122.820 -0.655 0.000 2.488 434 A HA 0.788 5.112 4.320 0.007 0.000 0.295 434 A C -2.234 174.865 177.584 -0.807 0.000 1.045 434 A CA -0.573 51.137 52.037 -0.546 0.000 0.703 434 A CB 0.918 19.722 19.000 -0.327 0.000 1.271 434 A HN 0.669 nan 8.150 nan 0.000 0.400 435 Y N 0.420 120.713 120.300 -0.012 0.000 2.406 435 Y HA 0.715 5.270 4.550 0.008 0.000 0.340 435 Y C 0.412 176.467 175.900 0.257 0.000 0.975 435 Y CA -0.344 57.807 58.100 0.086 0.000 1.056 435 Y CB 2.415 40.918 38.460 0.072 0.000 1.210 435 Y HN 1.011 nan 8.280 nan 0.000 0.448 436 A N 1.856 124.886 122.820 0.349 0.000 2.380 436 A HA 0.957 5.281 4.320 0.007 0.000 0.315 436 A C -0.635 176.982 177.584 0.055 0.000 1.101 436 A CA -0.368 51.801 52.037 0.220 0.000 0.771 436 A CB 1.426 20.484 19.000 0.097 0.000 1.287 436 A HN 0.925 nan 8.150 nan 0.000 0.436 437 S N -0.127 115.443 115.700 -0.217 0.000 2.587 437 S HA 0.761 5.235 4.470 0.007 0.000 0.269 437 S C -0.651 173.810 174.600 -0.231 0.000 1.154 437 S CA -0.228 57.758 58.200 -0.357 0.000 0.824 437 S CB 0.538 63.211 63.200 -0.878 0.000 1.118 437 S HN 1.751 nan 8.310 nan 0.000 0.462 438 I N -1.686 118.794 120.570 -0.150 0.000 3.294 438 I HA 0.886 5.060 4.170 0.007 0.000 0.311 438 I C -1.301 174.774 176.117 -0.070 0.000 1.111 438 I CA -1.612 59.663 61.300 -0.041 0.000 0.976 438 I CB 1.730 39.732 38.000 0.004 0.000 1.260 438 I HN 0.459 nan 8.210 nan 0.000 0.474 439 V N 2.582 122.488 119.914 -0.014 0.000 2.350 439 V HA 0.613 4.737 4.120 0.007 0.000 0.276 439 V C 0.957 177.043 176.094 -0.012 0.000 1.028 439 V CA 0.707 62.991 62.300 -0.027 0.000 0.860 439 V CB -0.260 31.564 31.823 0.002 0.000 0.990 439 V HN 1.239 nan 8.190 nan 0.000 0.453 440 G N 5.328 114.115 108.800 -0.021 0.000 2.596 440 G HA2 -0.243 3.721 3.960 0.007 0.000 0.304 440 G HA3 -0.243 3.721 3.960 0.007 0.000 0.304 440 G C 0.417 175.314 174.900 -0.006 0.000 1.189 440 G CA 0.512 45.606 45.100 -0.010 0.000 0.986 440 G HN 0.660 nan 8.290 nan 0.000 0.548 441 E N 1.399 121.600 120.200 0.001 0.000 2.538 441 E HA 0.213 4.567 4.350 0.007 0.000 0.207 441 E C 0.003 176.610 176.600 0.011 0.000 1.002 441 E CA -0.010 56.393 56.400 0.005 0.000 0.952 441 E CB 0.661 30.364 29.700 0.005 0.000 1.031 441 E HN 0.489 nan 8.360 nan 0.000 0.476 442 D N 2.103 122.512 120.400 0.015 0.000 2.280 442 D HA 0.052 4.696 4.640 0.007 0.000 0.236 442 D C -0.189 176.138 176.300 0.044 0.000 1.082 442 D CA -0.265 53.751 54.000 0.025 0.000 0.834 442 D CB 1.235 42.050 40.800 0.024 0.000 1.100 442 D HN -0.120 nan 8.370 nan 0.000 0.486 443 D N 1.389 121.824 120.400 0.058 0.000 2.395 443 D HA 0.021 4.665 4.640 0.007 0.000 0.226 443 D C 0.989 177.389 176.300 0.165 0.000 1.146 443 D CA -0.228 53.837 54.000 0.108 0.000 0.830 443 D CB 0.328 41.199 40.800 0.120 0.000 0.958 443 D HN 0.027 nan 8.370 nan 0.000 0.501 444 S N 0.103 115.869 115.700 0.111 0.000 2.383 444 S HA -0.105 4.370 4.470 0.007 0.000 0.229 444 S C 0.829 175.552 174.600 0.205 0.000 1.030 444 S CA 0.892 59.163 58.200 0.117 0.000 1.002 444 S CB -0.061 63.176 63.200 0.062 0.000 0.829 444 S HN 0.319 nan 8.310 nan 0.000 0.467 445 K N 0.918 121.401 120.400 0.137 0.000 2.358 445 K HA 0.434 4.759 4.320 0.007 0.000 0.260 445 K C -1.475 175.120 176.600 -0.008 0.000 0.956 445 K CA -0.515 55.800 56.287 0.047 0.000 0.834 445 K CB 1.828 34.341 32.500 0.022 0.000 1.102 445 K HN -0.000 nan 8.250 nan 0.000 0.431 446 L N 4.039 125.136 121.223 -0.210 0.000 2.280 446 L HA 0.286 4.631 4.340 0.007 0.000 0.287 446 L C -0.805 175.889 176.870 -0.292 0.000 1.023 446 L CA -0.193 54.502 54.840 -0.241 0.000 0.819 446 L CB 0.552 42.330 42.059 -0.469 0.000 1.212 446 L HN 0.584 nan 8.230 nan 0.000 0.420 447 H N 6.418 125.388 119.070 -0.167 0.000 2.473 447 H HA 0.507 5.068 4.556 0.008 0.000 0.327 447 H C -0.797 174.516 175.328 -0.025 0.000 1.105 447 H CA -0.297 55.701 56.048 -0.084 0.000 1.280 447 H CB 1.771 31.435 29.762 -0.163 0.000 1.450 447 H HN 0.536 nan 8.280 nan 0.000 0.492 448 I N 4.549 125.189 120.570 0.117 0.000 2.512 448 I HA 0.129 4.303 4.170 0.007 0.000 0.287 448 I C -0.467 175.626 176.117 -0.039 0.000 1.069 448 I CA -0.610 60.754 61.300 0.108 0.000 1.056 448 I CB 2.144 40.159 38.000 0.025 0.000 1.229 448 I HN 0.325 nan 8.210 nan 0.000 0.429 449 I N 6.788 127.317 120.570 -0.069 0.000 2.304 449 I HA 0.294 4.468 4.170 0.007 0.000 0.291 449 I C -0.502 175.540 176.117 -0.126 0.000 1.018 449 I CA -0.479 60.651 61.300 -0.283 0.000 1.260 449 I CB 1.332 39.052 38.000 -0.467 0.000 1.390 449 I HN 0.342 nan 8.210 nan 0.000 0.475 450 L N 8.860 129.999 121.223 -0.140 0.000 2.319 450 L HA 0.540 4.885 4.340 0.007 0.000 0.281 450 L C -1.094 175.664 176.870 -0.187 0.000 1.005 450 L CA -0.201 54.531 54.840 -0.180 0.000 0.828 450 L CB 1.177 43.148 42.059 -0.147 0.000 1.227 450 L HN 0.354 nan 8.230 nan 0.000 0.415 451 L N 4.583 125.703 121.223 -0.172 0.000 2.305 451 L HA 0.520 4.865 4.340 0.007 0.000 0.284 451 L C -0.440 176.415 176.870 -0.024 0.000 1.013 451 L CA -0.639 54.144 54.840 -0.095 0.000 0.819 451 L CB 1.586 43.630 42.059 -0.025 0.000 1.227 451 L HN 0.593 nan 8.230 nan 0.000 0.417 452 N N 2.565 121.279 118.700 0.023 0.000 2.485 452 N HA 0.195 4.939 4.740 0.007 0.000 0.243 452 N C 0.193 175.740 175.510 0.061 0.000 0.987 452 N CA -0.312 52.823 53.050 0.141 0.000 0.940 452 N CB 1.054 39.656 38.487 0.192 0.000 1.122 452 N HN 0.459 nan 8.380 nan 0.000 0.509 453 K N 1.374 121.821 120.400 0.078 0.000 2.444 453 K HA 0.076 4.401 4.320 0.007 0.000 0.193 453 K C 0.210 176.852 176.600 0.069 0.000 1.024 453 K CA -0.226 56.097 56.287 0.061 0.000 1.077 453 K CB 0.067 32.614 32.500 0.078 0.000 0.833 453 K HN 0.441 nan 8.250 nan 0.000 0.517 454 N N 1.018 119.754 118.700 0.060 0.000 2.440 454 N HA -0.108 4.637 4.740 0.007 0.000 0.265 454 N C 0.404 175.949 175.510 0.058 0.000 1.239 454 N CA 0.472 53.559 53.050 0.063 0.000 0.909 454 N CB 0.336 38.839 38.487 0.027 0.000 1.066 454 N HN 0.118 nan 8.380 nan 0.000 0.474 455 Y N 2.625 122.941 120.300 0.027 0.000 2.163 455 Y HA -0.206 4.348 4.550 0.007 0.000 0.288 455 Y C 1.000 176.914 175.900 0.024 0.000 1.136 455 Y CA 1.991 60.110 58.100 0.032 0.000 1.147 455 Y CB 0.408 38.891 38.460 0.038 0.000 0.987 455 Y HN 0.663 nan 8.280 nan 0.000 0.509 456 D N -2.223 118.290 120.400 0.188 0.000 2.620 456 D HA 0.219 4.864 4.640 0.007 0.000 0.260 456 D C -0.480 175.852 176.300 0.053 0.000 1.367 456 D CA -0.166 53.905 54.000 0.118 0.000 0.805 456 D CB 0.231 41.122 40.800 0.151 0.000 1.096 456 D HN 0.009 nan 8.370 nan 0.000 0.488 457 Q N 0.661 120.480 119.800 0.031 0.000 2.377 457 Q HA 0.460 4.805 4.340 0.007 0.000 0.279 457 Q C -2.836 173.153 176.000 -0.019 0.000 1.049 457 Q CA -2.032 53.773 55.803 0.003 0.000 0.825 457 Q CB 3.066 31.805 28.738 0.000 0.000 1.401 457 Q HN -0.083 nan 8.270 nan 0.000 0.404 458 P HA 0.266 nan 4.420 nan 0.000 0.274 458 P C -0.905 176.342 177.300 -0.088 0.000 1.246 458 P CA -0.283 62.786 63.100 -0.051 0.000 0.795 458 P CB 0.946 32.612 31.700 -0.056 0.000 1.006 459 T N 0.455 114.936 114.554 -0.121 0.000 2.848 459 T HA 0.339 4.693 4.350 0.007 0.000 0.285 459 T C -0.405 174.046 174.700 -0.416 0.000 0.995 459 T CA -0.253 61.659 62.100 -0.313 0.000 0.970 459 T CB 0.854 69.461 68.868 -0.436 0.000 0.976 459 T HN 0.206 nan 8.240 nan 0.000 0.441 460 T N 3.683 117.984 114.554 -0.422 0.000 2.767 460 T HA 0.534 4.888 4.350 0.007 0.000 0.288 460 T C -0.700 173.745 174.700 -0.425 0.000 0.963 460 T CA -0.214 61.723 62.100 -0.271 0.000 1.019 460 T CB -0.080 68.705 68.868 -0.139 0.000 0.923 460 T HN 0.312 nan 8.240 nan 0.000 0.468 461 F N 3.081 123.049 119.950 0.031 0.000 2.444 461 F HA 0.408 4.939 4.527 0.007 0.000 0.342 461 F C 0.720 176.519 175.800 -0.002 0.000 1.121 461 F CA -1.128 56.857 58.000 -0.026 0.000 0.997 461 F CB 1.168 40.185 39.000 0.028 0.000 1.130 461 F HN 0.346 nan 8.300 nan 0.000 0.454 462 N N 4.182 122.886 118.700 0.007 0.000 2.457 462 N HA 0.279 5.024 4.740 0.007 0.000 0.250 462 N C -1.100 174.293 175.510 -0.194 0.000 0.982 462 N CA -0.263 52.767 53.050 -0.034 0.000 0.941 462 N CB 0.836 39.295 38.487 -0.046 0.000 1.120 462 N HN 0.366 nan 8.380 nan 0.000 0.505 463 F N 0.567 120.282 119.950 -0.392 0.000 2.394 463 F HA 0.309 4.841 4.527 0.007 0.000 0.340 463 F C 0.813 176.404 175.800 -0.347 0.000 1.105 463 F CA -0.162 57.531 58.000 -0.513 0.000 1.124 463 F CB 1.214 39.496 39.000 -1.198 0.000 1.145 463 F HN 0.135 nan 8.300 nan 0.000 0.505 464 S N 4.378 120.060 115.700 -0.031 0.000 2.733 464 S HA 0.632 5.106 4.470 0.007 0.000 0.294 464 S C -0.764 173.873 174.600 0.061 0.000 1.149 464 S CA -0.529 57.677 58.200 0.011 0.000 1.034 464 S CB 0.832 64.025 63.200 -0.012 0.000 1.015 464 S HN 0.371 nan 8.310 nan 0.000 0.486 465 I N 2.362 122.999 120.570 0.112 0.000 2.509 465 I HA 0.419 4.593 4.170 0.007 0.000 0.293 465 I C -0.966 175.229 176.117 0.130 0.000 1.020 465 I CA -0.752 60.636 61.300 0.147 0.000 1.088 465 I CB 1.925 40.066 38.000 0.235 0.000 1.267 465 I HN 0.396 nan 8.210 nan 0.000 0.430 466 D N 4.694 125.157 120.400 0.105 0.000 2.349 466 D HA 0.460 5.104 4.640 0.007 0.000 0.232 466 D C -0.634 175.720 176.300 0.090 0.000 1.071 466 D CA 0.066 54.112 54.000 0.075 0.000 0.832 466 D CB 2.102 42.930 40.800 0.047 0.000 1.086 466 D HN 0.437 nan 8.370 nan 0.000 0.504 467 S N 0.083 115.823 115.700 0.068 0.000 2.607 467 S HA 0.294 4.768 4.470 0.007 0.000 0.273 467 S C 0.854 175.435 174.600 -0.031 0.000 1.148 467 S CA -0.497 57.733 58.200 0.050 0.000 0.833 467 S CB 1.452 64.723 63.200 0.119 0.000 1.130 467 S HN 0.245 nan 8.310 nan 0.000 0.470 468 S N 1.200 116.875 115.700 -0.041 0.000 2.496 468 S HA 0.275 4.750 4.470 0.007 0.000 0.224 468 S C 0.337 174.865 174.600 -0.120 0.000 0.996 468 S CA 0.358 58.523 58.200 -0.059 0.000 0.927 468 S CB -0.290 62.889 63.200 -0.034 0.000 0.774 468 S HN 0.484 nan 8.310 nan 0.000 0.524 469 K N 2.065 122.331 120.400 -0.224 0.000 2.166 469 K HA 0.416 4.740 4.320 0.007 0.000 0.245 469 K C -0.649 175.630 176.600 -0.535 0.000 0.967 469 K CA -0.657 55.411 56.287 -0.366 0.000 0.863 469 K CB 0.718 32.953 32.500 -0.443 0.000 1.107 469 K HN 0.093 nan 8.250 nan 0.000 0.436 470 N N 2.398 120.848 118.700 -0.418 0.000 2.546 470 N HA 0.137 4.881 4.740 0.007 0.000 0.238 470 N C -1.119 174.210 175.510 -0.302 0.000 0.984 470 N CA -0.303 52.560 53.050 -0.311 0.000 0.935 470 N CB 0.360 38.762 38.487 -0.142 0.000 1.122 470 N HN 0.359 nan 8.380 nan 0.000 0.510 471 Y N 1.201 121.494 120.300 -0.012 0.000 2.511 471 Y HA 0.018 4.572 4.550 0.007 0.000 0.332 471 Y C 2.040 177.904 175.900 -0.059 0.000 1.177 471 Y CA 0.043 58.117 58.100 -0.043 0.000 1.422 471 Y CB 0.867 39.298 38.460 -0.048 0.000 1.271 471 Y HN 0.450 nan 8.280 nan 0.000 0.550 472 T N -0.754 113.841 114.554 0.068 0.000 2.975 472 T HA 0.391 4.746 4.350 0.007 0.000 0.257 472 T C -0.167 174.496 174.700 -0.062 0.000 1.003 472 T CA -0.004 62.092 62.100 -0.007 0.000 0.932 472 T CB 0.156 69.014 68.868 -0.017 0.000 1.087 472 T HN 0.352 nan 8.240 nan 0.000 0.512 473 I N 0.407 120.927 120.570 -0.084 0.000 2.841 473 I HA 0.686 4.860 4.170 0.007 0.000 0.298 473 I C -1.306 174.662 176.117 -0.247 0.000 1.304 473 I CA -0.940 60.261 61.300 -0.165 0.000 1.019 473 I CB 2.057 39.986 38.000 -0.119 0.000 1.282 473 I HN 0.162 nan 8.210 nan 0.000 0.432 474 G N 5.780 114.364 108.800 -0.360 0.000 2.866 474 G HA2 0.356 4.321 3.960 0.007 0.000 0.291 474 G HA3 0.356 4.321 3.960 0.007 0.000 0.291 474 G C -0.988 173.677 174.900 -0.392 0.000 1.476 474 G CA -0.592 44.244 45.100 -0.439 0.000 1.048 474 G HN 0.522 nan 8.290 nan 0.000 0.542 475 N N 0.513 119.042 118.700 -0.286 0.000 2.525 475 N HA 0.401 5.145 4.740 0.007 0.000 0.271 475 N C -0.306 174.970 175.510 -0.390 0.000 1.194 475 N CA 0.029 52.867 53.050 -0.354 0.000 0.964 475 N CB 2.396 40.728 38.487 -0.258 0.000 1.126 475 N HN 0.169 nan 8.380 nan 0.000 0.452 476 V N 1.929 121.493 119.914 -0.584 0.000 2.656 476 V HA 0.488 4.613 4.120 0.007 0.000 0.307 476 V C -0.656 175.132 176.094 -0.509 0.000 1.051 476 V CA -0.884 61.189 62.300 -0.379 0.000 0.893 476 V CB 2.424 34.094 31.823 -0.256 0.000 0.999 476 V HN 0.547 nan 8.190 nan 0.000 0.426 477 W N 2.310 123.564 121.300 -0.076 0.000 2.883 477 W HA 0.834 5.498 4.660 0.008 0.000 0.335 477 W C -0.196 176.331 176.519 0.013 0.000 1.083 477 W CA -0.523 56.820 57.345 -0.003 0.000 1.233 477 W CB 2.531 32.010 29.460 0.030 0.000 1.412 477 W HN 0.761 nan 8.180 nan 0.000 0.490 478 A N 2.940 125.893 122.820 0.222 0.000 2.610 478 A HA 0.868 5.193 4.320 0.007 0.000 0.291 478 A C -1.925 175.777 177.584 0.196 0.000 1.086 478 A CA -0.668 51.438 52.037 0.114 0.000 0.677 478 A CB 1.622 20.634 19.000 0.019 0.000 1.278 478 A HN 0.578 nan 8.150 nan 0.000 0.414 479 F N -0.123 119.894 119.950 0.111 0.000 2.603 479 F HA 0.941 5.472 4.527 0.007 0.000 0.317 479 F C -0.509 175.365 175.800 0.123 0.000 1.066 479 F CA -0.718 57.352 58.000 0.117 0.000 0.941 479 F CB 1.674 40.749 39.000 0.126 0.000 1.291 479 F HN 0.788 nan 8.300 nan 0.000 0.472 480 D N -0.582 120.071 120.400 0.421 0.000 2.946 480 D HA 0.295 4.940 4.640 0.007 0.000 0.337 480 D C 0.216 176.676 176.300 0.267 0.000 1.332 480 D CA -0.898 53.243 54.000 0.235 0.000 0.935 480 D CB 0.830 41.676 40.800 0.077 0.000 1.440 480 D HN 0.461 nan 8.370 nan 0.000 0.540 481 R N -0.411 120.132 120.500 0.072 0.000 2.193 481 R HA 0.093 4.438 4.340 0.007 0.000 0.229 481 R C 1.997 178.370 176.300 0.120 0.000 1.110 481 R CA 1.415 57.532 56.100 0.027 0.000 0.988 481 R CB -0.516 29.740 30.300 -0.074 0.000 0.871 481 R HN 0.577 nan 8.270 nan 0.000 0.458 482 G N -0.408 108.460 108.800 0.113 0.000 2.422 482 G HA2 -0.168 3.796 3.960 0.007 0.000 0.218 482 G HA3 -0.168 3.796 3.960 0.007 0.000 0.218 482 G C 0.360 175.331 174.900 0.119 0.000 1.146 482 G CA 0.713 45.871 45.100 0.097 0.000 0.769 482 G HN 0.309 nan 8.290 nan 0.000 0.547 483 S N -2.186 113.614 115.700 0.166 0.000 2.580 483 S HA 0.341 4.816 4.470 0.007 0.000 0.281 483 S C 0.691 175.316 174.600 0.041 0.000 1.129 483 S CA 0.408 58.662 58.200 0.090 0.000 0.862 483 S CB 0.920 64.147 63.200 0.046 0.000 1.090 483 S HN 0.464 nan 8.310 nan 0.000 0.451 484 S N 2.440 117.950 115.700 -0.316 0.000 2.562 484 S HA 0.145 4.619 4.470 0.007 0.000 0.221 484 S C 0.439 174.858 174.600 -0.301 0.000 0.975 484 S CA -0.080 57.716 58.200 -0.674 0.000 0.918 484 S CB -0.517 61.910 63.200 -1.288 0.000 0.772 484 S HN 0.628 nan 8.310 nan 0.000 0.531 485 N N 2.238 120.864 118.700 -0.124 0.000 2.497 485 N HA 0.287 5.031 4.740 0.007 0.000 0.268 485 N C -0.554 175.003 175.510 0.079 0.000 1.171 485 N CA 0.025 53.053 53.050 -0.036 0.000 0.948 485 N CB 0.593 39.076 38.487 -0.007 0.000 1.069 485 N HN 0.370 nan 8.380 nan 0.000 0.460 486 I N 1.803 122.445 120.570 0.120 0.000 2.379 486 I HA 0.039 4.214 4.170 0.007 0.000 0.290 486 I C 0.807 177.073 176.117 0.248 0.000 1.063 486 I CA -0.127 61.322 61.300 0.249 0.000 1.351 486 I CB 0.275 38.442 38.000 0.279 0.000 1.410 486 I HN 0.424 nan 8.210 nan 0.000 0.505 487 T N 2.419 117.113 114.554 0.234 0.000 2.885 487 T HA 0.348 4.703 4.350 0.007 0.000 0.285 487 T C -0.528 174.235 174.700 0.105 0.000 1.019 487 T CA -0.914 61.292 62.100 0.176 0.000 1.010 487 T CB 1.871 70.795 68.868 0.093 0.000 1.022 487 T HN 0.574 nan 8.240 nan 0.000 0.466 488 Q N 1.721 121.499 119.800 -0.036 0.000 2.332 488 Q HA 0.304 4.648 4.340 0.007 0.000 0.263 488 Q C -0.288 175.525 176.000 -0.311 0.000 0.979 488 Q CA -0.571 54.931 55.803 -0.502 0.000 0.885 488 Q CB 0.531 28.893 28.738 -0.626 0.000 1.218 488 Q HN 0.496 nan 8.270 nan 0.000 0.405 489 R N 1.848 122.135 120.500 -0.354 0.000 2.893 489 R HA 0.425 4.769 4.340 0.007 0.000 0.245 489 R C -0.455 175.715 176.300 -0.217 0.000 1.192 489 R CA -0.816 55.169 56.100 -0.192 0.000 1.077 489 R CB 0.272 30.521 30.300 -0.085 0.000 1.253 489 R HN 0.626 nan 8.270 nan 0.000 0.505 490 T N 4.392 118.874 114.554 -0.121 0.000 2.902 490 T HA 0.122 4.477 4.350 0.007 0.000 0.301 490 T C -1.896 172.709 174.700 -0.160 0.000 1.012 490 T CA -0.485 61.545 62.100 -0.117 0.000 1.151 490 T CB 0.213 69.050 68.868 -0.051 0.000 0.946 490 T HN 0.323 nan 8.240 nan 0.000 0.542 491 P HA 0.275 nan 4.420 nan 0.000 0.274 491 P C -0.580 176.571 177.300 -0.249 0.000 1.231 491 P CA -0.640 62.304 63.100 -0.261 0.000 0.790 491 P CB 0.561 32.118 31.700 -0.238 0.000 0.951 492 I N 2.563 122.907 120.570 -0.376 0.000 2.416 492 I HA -0.038 4.137 4.170 0.007 0.000 0.288 492 I C 1.517 177.439 176.117 -0.326 0.000 1.051 492 I CA 0.326 61.377 61.300 -0.415 0.000 1.375 492 I CB 0.769 38.300 38.000 -0.783 0.000 1.407 492 I HN 0.242 nan 8.210 nan 0.000 0.516 493 V N 2.166 121.956 119.914 -0.206 0.000 3.562 493 V HA 0.379 4.503 4.120 0.007 0.000 0.270 493 V C 0.720 176.756 176.094 -0.097 0.000 1.418 493 V CA -0.021 62.191 62.300 -0.146 0.000 1.033 493 V CB 0.078 31.843 31.823 -0.097 0.000 0.820 493 V HN 0.725 nan 8.190 nan 0.000 0.441 494 N N 1.918 120.578 118.700 -0.067 0.000 3.083 494 N HA 0.394 5.138 4.740 0.007 0.000 0.260 494 N C -1.066 174.467 175.510 0.038 0.000 1.163 494 N CA -0.139 52.908 53.050 -0.004 0.000 1.060 494 N CB 0.358 38.863 38.487 0.029 0.000 1.345 494 N HN 0.449 nan 8.380 nan 0.000 0.515 495 I N 2.285 122.867 120.570 0.020 0.000 2.339 495 I HA 0.248 4.423 4.170 0.007 0.000 0.290 495 I C 0.206 176.381 176.117 0.097 0.000 0.994 495 I CA -0.366 60.995 61.300 0.102 0.000 1.191 495 I CB 1.249 39.287 38.000 0.063 0.000 1.343 495 I HN -0.014 nan 8.210 nan 0.000 0.458 496 K N 5.798 126.272 120.400 0.123 0.000 2.367 496 K HA 0.346 4.670 4.320 0.007 0.000 0.263 496 K C -0.867 175.784 176.600 0.085 0.000 1.000 496 K CA -0.620 55.716 56.287 0.083 0.000 0.891 496 K CB 0.942 33.484 32.500 0.070 0.000 1.117 496 K HN 0.522 nan 8.250 nan 0.000 0.443 497 D N 3.017 123.456 120.400 0.064 0.000 2.699 497 D HA -0.194 4.451 4.640 0.007 0.000 0.239 497 D C -0.605 175.747 176.300 0.087 0.000 1.136 497 D CA 0.548 54.580 54.000 0.054 0.000 0.668 497 D CB -0.854 39.971 40.800 0.042 0.000 1.060 497 D HN 0.797 nan 8.370 nan 0.000 0.429 498 N N -1.204 117.574 118.700 0.130 0.000 2.747 498 N HA -0.193 4.551 4.740 0.007 0.000 0.249 498 N C -0.134 175.515 175.510 0.231 0.000 1.107 498 N CA 1.825 55.005 53.050 0.218 0.000 0.707 498 N CB -1.441 37.161 38.487 0.192 0.000 1.054 498 N HN 0.728 nan 8.380 nan 0.000 0.555 499 T N -2.136 112.549 114.554 0.218 0.000 2.900 499 T HA 0.824 5.178 4.350 0.007 0.000 0.295 499 T C -0.391 174.476 174.700 0.278 0.000 1.044 499 T CA -0.826 61.366 62.100 0.154 0.000 0.995 499 T CB 2.317 71.236 68.868 0.085 0.000 1.072 499 T HN 0.314 nan 8.240 nan 0.000 0.473 500 F N -1.736 118.294 119.950 0.133 0.000 2.770 500 F HA 0.732 5.263 4.527 0.007 0.000 0.313 500 F C -1.319 174.604 175.800 0.205 0.000 1.154 500 F CA -1.073 56.995 58.000 0.114 0.000 0.923 500 F CB 1.010 40.028 39.000 0.031 0.000 1.301 500 F HN 0.597 nan 8.300 nan 0.000 0.449 501 T N 1.845 116.635 114.554 0.393 0.000 2.807 501 T HA 0.502 4.856 4.350 0.007 0.000 0.279 501 T C -2.213 172.801 174.700 0.524 0.000 0.993 501 T CA -0.440 61.864 62.100 0.340 0.000 0.970 501 T CB 1.045 70.031 68.868 0.197 0.000 0.950 501 T HN 0.651 nan 8.240 nan 0.000 0.441 502 Y N 2.042 122.574 120.300 0.386 0.000 2.354 502 Y HA 0.435 4.990 4.550 0.007 0.000 0.330 502 Y C -0.500 175.598 175.900 0.330 0.000 1.011 502 Y CA -0.836 57.475 58.100 0.351 0.000 1.099 502 Y CB 1.452 40.170 38.460 0.430 0.000 1.179 502 Y HN 0.556 nan 8.280 nan 0.000 0.442 503 T N 6.043 120.520 114.554 -0.128 0.000 2.767 503 T HA 0.541 4.895 4.350 0.007 0.000 0.288 503 T C -0.768 173.728 174.700 -0.340 0.000 0.963 503 T CA -0.430 61.583 62.100 -0.145 0.000 1.019 503 T CB 0.774 69.583 68.868 -0.098 0.000 0.923 503 T HN 0.365 nan 8.240 nan 0.000 0.468 504 V N 6.952 126.794 119.914 -0.121 0.000 2.459 504 V HA 0.370 4.494 4.120 0.007 0.000 0.295 504 V C -2.112 173.954 176.094 -0.047 0.000 1.029 504 V CA -2.297 59.939 62.300 -0.107 0.000 0.874 504 V CB 1.562 33.437 31.823 0.086 0.000 0.985 504 V HN 0.669 nan 8.190 nan 0.000 0.438 505 P HA 0.176 nan 4.420 nan 0.000 0.271 505 P C -0.311 176.970 177.300 -0.033 0.000 1.244 505 P CA -0.052 63.020 63.100 -0.047 0.000 0.793 505 P CB 0.429 32.102 31.700 -0.046 0.000 0.984 506 A N 1.489 124.287 122.820 -0.037 0.000 2.507 506 A HA 0.146 4.471 4.320 0.007 0.000 0.235 506 A C 0.309 177.841 177.584 -0.086 0.000 1.070 506 A CA -0.175 51.833 52.037 -0.048 0.000 0.768 506 A CB -1.094 17.878 19.000 -0.047 0.000 1.011 506 A HN 0.698 nan 8.150 nan 0.000 0.502 507 L N 0.481 121.635 121.223 -0.115 0.000 3.943 507 L HA -0.204 4.140 4.340 0.007 0.000 0.529 507 L C 0.025 176.824 176.870 -0.118 0.000 1.173 507 L CA 0.545 55.293 54.840 -0.154 0.000 0.737 507 L CB -2.235 39.652 42.059 -0.288 0.000 1.321 507 L HN 0.779 nan 8.230 nan 0.000 0.794 508 T N 0.140 114.632 114.554 -0.104 0.000 2.900 508 T HA 0.769 5.123 4.350 0.007 0.000 0.295 508 T C -0.042 174.516 174.700 -0.236 0.000 1.044 508 T CA -0.061 61.950 62.100 -0.147 0.000 0.995 508 T CB 2.169 70.983 68.868 -0.089 0.000 1.072 508 T HN 0.433 nan 8.240 nan 0.000 0.473 509 A N 1.613 124.145 122.820 -0.480 0.000 2.319 509 A HA 0.702 5.026 4.320 0.007 0.000 0.310 509 A C -0.337 176.992 177.584 -0.425 0.000 1.152 509 A CA -0.593 51.102 52.037 -0.570 0.000 0.783 509 A CB 0.287 18.604 19.000 -1.137 0.000 1.184 509 A HN 0.957 nan 8.150 nan 0.000 0.474 510 C N 0.781 119.956 119.300 -0.209 0.000 2.614 510 C HA 0.723 5.188 4.460 0.007 0.000 0.320 510 C C -0.002 174.958 174.990 -0.050 0.000 1.200 510 C CA -0.482 58.492 59.018 -0.072 0.000 1.700 510 C CB 1.118 28.874 27.740 0.027 0.000 2.275 510 C HN 0.991 nan 8.230 nan 0.000 0.492 511 H N 0.873 119.889 119.070 -0.090 0.000 2.800 511 H HA 0.647 5.207 4.556 0.007 0.000 0.322 511 H C -1.111 174.147 175.328 -0.117 0.000 0.979 511 H CA -0.495 55.463 56.048 -0.149 0.000 1.277 511 H CB 0.453 30.061 29.762 -0.256 0.000 1.484 511 H HN 0.619 nan 8.280 nan 0.000 0.512 512 I N 5.883 126.516 120.570 0.105 0.000 2.359 512 I HA 0.226 4.401 4.170 0.007 0.000 0.294 512 I C -0.537 175.537 176.117 -0.072 0.000 0.987 512 I CA -1.007 60.252 61.300 -0.069 0.000 1.225 512 I CB 1.833 39.679 38.000 -0.257 0.000 1.366 512 I HN 0.324 nan 8.210 nan 0.000 0.466 513 V N 7.540 127.354 119.914 -0.167 0.000 2.326 513 V HA 0.381 4.505 4.120 0.007 0.000 0.281 513 V C 0.008 175.914 176.094 -0.313 0.000 1.015 513 V CA -0.462 61.652 62.300 -0.310 0.000 0.823 513 V CB 1.296 32.969 31.823 -0.250 0.000 1.009 513 V HN 0.493 nan 8.190 nan 0.000 0.436 514 L N 5.688 126.664 121.223 -0.412 0.000 2.325 514 L HA 0.734 5.079 4.340 0.007 0.000 0.279 514 L C 0.316 177.043 176.870 -0.238 0.000 1.054 514 L CA -0.035 54.546 54.840 -0.432 0.000 0.804 514 L CB 1.409 42.996 42.059 -0.787 0.000 1.200 514 L HN 0.845 nan 8.230 nan 0.000 0.436 515 E N 0.000 120.207 120.200 0.011 0.000 2.725 515 E HA 0.000 4.354 4.350 0.007 0.000 0.291 515 E CA 0.000 56.503 56.400 0.172 0.000 0.976 515 E CB 0.000 29.726 29.700 0.043 0.000 0.812 515 E HN 0.000 nan 8.360 nan 0.000 0.440