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 1wkf_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFYECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.313 176.300 0.021 0.000 0.893 11 R CA 0.000 56.104 56.100 0.006 0.000 0.921 11 R CB 0.000 30.302 30.300 0.003 0.000 0.687 12 P HA 0.082 nan 4.420 nan 0.000 0.274 12 P C -0.130 177.220 177.300 0.083 0.000 1.246 12 P CA -0.173 62.959 63.100 0.053 0.000 0.795 12 P CB 0.840 32.570 31.700 0.049 0.000 1.006 13 R N 0.258 120.832 120.500 0.122 0.000 2.081 13 R HA -0.035 4.360 4.340 0.092 0.000 0.235 13 R C -0.239 176.235 176.300 0.290 0.000 1.131 13 R CA 1.134 57.340 56.100 0.176 0.000 0.960 13 R CB -0.076 30.333 30.300 0.181 0.000 0.856 13 R HN 0.541 nan 8.270 nan 0.000 0.436 14 F N -0.579 119.430 119.950 0.098 0.000 2.651 14 F HA 0.287 4.869 4.527 0.091 0.000 0.327 14 F C -1.674 174.198 175.800 0.121 0.000 1.133 14 F CA -0.550 57.522 58.000 0.120 0.000 1.076 14 F CB 1.936 41.023 39.000 0.145 0.000 1.315 14 F HN -0.161 nan 8.300 nan 0.000 0.499 15 S N 6.473 121.986 115.700 -0.312 0.000 2.720 15 S HA 0.561 5.086 4.470 0.092 0.000 0.278 15 S C -2.035 172.445 174.600 -0.199 0.000 1.172 15 S CA -0.358 57.762 58.200 -0.133 0.000 1.019 15 S CB 0.560 63.733 63.200 -0.044 0.000 1.049 15 S HN 0.556 nan 8.310 nan 0.000 0.483 16 F N 5.207 125.009 119.950 -0.247 0.000 2.411 16 F HA 0.734 5.315 4.527 0.091 0.000 0.352 16 F C -0.260 175.487 175.800 -0.087 0.000 1.123 16 F CA -0.674 57.212 58.000 -0.190 0.000 1.044 16 F CB 1.519 40.463 39.000 -0.094 0.000 1.135 16 F HN 0.480 nan 8.300 nan 0.000 0.461 17 S N 6.561 121.931 115.700 -0.551 0.000 2.532 17 S HA 0.669 5.194 4.470 0.092 0.000 0.299 17 S C -0.734 173.449 174.600 -0.695 0.000 1.105 17 S CA -0.788 57.093 58.200 -0.532 0.000 1.018 17 S CB 1.503 64.552 63.200 -0.253 0.000 1.021 17 S HN 0.558 nan 8.310 nan 0.000 0.483 18 I N 2.653 122.856 120.570 -0.612 0.000 2.304 18 I HA 0.371 4.597 4.170 0.092 0.000 0.291 18 I C 1.132 177.105 176.117 -0.239 0.000 1.018 18 I CA -0.578 60.458 61.300 -0.439 0.000 1.260 18 I CB 1.386 39.175 38.000 -0.351 0.000 1.390 18 I HN 0.945 nan 8.210 nan 0.000 0.475 19 A N 5.381 128.092 122.820 -0.180 0.000 2.030 19 A HA 0.633 5.008 4.320 0.092 0.000 0.215 19 A C 0.943 178.472 177.584 -0.092 0.000 1.164 19 A CA 0.777 52.742 52.037 -0.120 0.000 0.697 19 A CB 0.181 19.122 19.000 -0.099 0.000 0.827 19 A HN 0.729 nan 8.150 nan 0.000 0.457 20 A N -0.965 121.801 122.820 -0.091 0.000 2.606 20 A HA 0.763 5.138 4.320 0.092 0.000 0.293 20 A C -0.682 176.863 177.584 -0.064 0.000 1.082 20 A CA -0.755 51.242 52.037 -0.068 0.000 0.685 20 A CB 1.101 20.066 19.000 -0.059 0.000 1.284 20 A HN 0.283 nan 8.150 nan 0.000 0.408 21 R N -0.017 120.457 120.500 -0.042 0.000 2.808 21 R HA 0.747 5.142 4.340 0.092 0.000 0.272 21 R C -1.353 174.945 176.300 -0.003 0.000 0.995 21 R CA -0.704 55.379 56.100 -0.029 0.000 0.917 21 R CB 2.510 32.800 30.300 -0.017 0.000 1.217 21 R HN 0.783 nan 8.270 nan 0.000 0.471 22 E N 0.698 120.907 120.200 0.016 0.000 2.404 22 E HA 0.297 4.703 4.350 0.092 0.000 0.298 22 E C -0.103 176.546 176.600 0.082 0.000 0.908 22 E CA 0.229 56.665 56.400 0.060 0.000 0.808 22 E CB 1.077 30.840 29.700 0.106 0.000 1.380 22 E HN 0.795 nan 8.360 nan 0.000 0.392 23 G N 4.539 113.379 108.800 0.067 0.000 2.583 23 G HA2 -0.396 3.619 3.960 0.092 0.000 0.292 23 G HA3 -0.396 3.619 3.960 0.092 0.000 0.292 23 G C 0.633 175.568 174.900 0.057 0.000 1.203 23 G CA 0.525 45.665 45.100 0.067 0.000 0.987 23 G HN 0.562 nan 8.290 nan 0.000 0.554 24 K N 1.330 121.769 120.400 0.065 0.000 2.400 24 K HA 0.487 4.863 4.320 0.092 0.000 0.194 24 K C 1.422 178.052 176.600 0.050 0.000 1.033 24 K CA 0.552 56.873 56.287 0.056 0.000 1.021 24 K CB 0.195 32.724 32.500 0.049 0.000 0.808 24 K HN 0.768 nan 8.250 nan 0.000 0.505 25 A N 2.814 125.657 122.820 0.038 0.000 2.407 25 A HA 0.256 4.631 4.320 0.092 0.000 0.248 25 A C 0.088 177.629 177.584 -0.071 0.000 1.082 25 A CA -0.255 51.751 52.037 -0.052 0.000 0.785 25 A CB 0.292 19.177 19.000 -0.191 0.000 1.020 25 A HN 0.244 nan 8.150 nan 0.000 0.489 26 R N 0.594 121.041 120.500 -0.088 0.000 2.707 26 R HA 0.708 5.103 4.340 0.092 0.000 0.272 26 R C -1.526 174.731 176.300 -0.071 0.000 1.011 26 R CA -0.382 55.678 56.100 -0.067 0.000 0.893 26 R CB 1.063 31.353 30.300 -0.017 0.000 1.233 26 R HN 0.590 nan 8.270 nan 0.000 0.464 27 T N -0.238 114.268 114.554 -0.079 0.000 2.876 27 T HA 0.798 5.203 4.350 0.092 0.000 0.289 27 T C -0.472 174.186 174.700 -0.070 0.000 1.014 27 T CA 0.270 62.332 62.100 -0.064 0.000 0.986 27 T CB 1.554 70.364 68.868 -0.097 0.000 1.021 27 T HN 0.906 nan 8.240 nan 0.000 0.458 28 G N 1.803 110.584 108.800 -0.032 0.000 2.510 28 G HA2 0.641 4.657 3.960 0.092 0.000 0.277 28 G HA3 0.641 4.657 3.960 0.092 0.000 0.277 28 G C -0.843 174.054 174.900 -0.005 0.000 1.223 28 G CA 0.043 45.088 45.100 -0.093 0.000 0.887 28 G HN 1.131 nan 8.290 nan 0.000 0.485 29 T N -1.974 112.567 114.554 -0.022 0.000 2.868 29 T HA 0.723 5.128 4.350 0.092 0.000 0.306 29 T C -1.161 173.608 174.700 0.115 0.000 1.224 29 T CA -0.595 61.534 62.100 0.047 0.000 1.012 29 T CB 1.960 70.819 68.868 -0.015 0.000 1.221 29 T HN 0.641 nan 8.240 nan 0.000 0.499 30 I N 1.250 121.863 120.570 0.072 0.000 2.410 30 I HA 0.375 4.600 4.170 0.092 0.000 0.286 30 I C -0.105 175.947 176.117 -0.109 0.000 1.009 30 I CA -0.661 60.607 61.300 -0.054 0.000 1.111 30 I CB 1.848 39.778 38.000 -0.116 0.000 1.262 30 I HN 0.665 nan 8.210 nan 0.000 0.443 31 E N 7.201 127.310 120.200 -0.152 0.000 2.174 31 E HA 0.604 5.009 4.350 0.092 0.000 0.282 31 E C -0.806 175.743 176.600 -0.084 0.000 0.992 31 E CA -0.366 55.981 56.400 -0.088 0.000 0.803 31 E CB 1.658 31.322 29.700 -0.061 0.000 1.090 31 E HN 0.463 nan 8.360 nan 0.000 0.396 32 M N 1.734 121.325 119.600 -0.014 0.000 2.667 32 M HA 0.292 4.827 4.480 0.092 0.000 0.286 32 M C 0.705 177.027 176.300 0.038 0.000 1.270 32 M CA -0.788 54.541 55.300 0.049 0.000 0.826 32 M CB 1.809 34.466 32.600 0.095 0.000 1.743 32 M HN 0.260 nan 8.290 nan 0.000 0.460 33 K N 0.265 120.696 120.400 0.050 0.000 2.103 33 K HA -0.077 4.298 4.320 0.092 0.000 0.207 33 K C 1.424 178.019 176.600 -0.008 0.000 1.048 33 K CA 1.456 57.754 56.287 0.019 0.000 0.930 33 K CB 0.011 32.524 32.500 0.021 0.000 0.716 33 K HN 0.446 nan 8.250 nan 0.000 0.444 34 R N 0.059 120.554 120.500 -0.009 0.000 2.310 34 R HA 0.089 4.485 4.340 0.092 0.000 0.202 34 R C 0.424 176.705 176.300 -0.031 0.000 0.933 34 R CA 0.237 56.312 56.100 -0.041 0.000 1.054 34 R CB 0.734 30.999 30.300 -0.059 0.000 0.985 34 R HN 0.228 nan 8.270 nan 0.000 0.489 35 G N -0.630 108.166 108.800 -0.008 0.000 2.352 35 G HA2 0.051 4.067 3.960 0.092 0.000 0.302 35 G HA3 0.051 4.067 3.960 0.092 0.000 0.302 35 G C -1.574 173.328 174.900 0.004 0.000 1.370 35 G CA -1.024 44.069 45.100 -0.011 0.000 0.918 35 G HN -0.097 nan 8.290 nan 0.000 0.610 36 V N 0.498 120.413 119.914 0.001 0.000 2.481 36 V HA 0.607 4.782 4.120 0.092 0.000 0.286 36 V C 0.278 176.388 176.094 0.026 0.000 1.042 36 V CA -0.422 61.880 62.300 0.003 0.000 0.928 36 V CB 1.359 33.179 31.823 -0.005 0.000 0.986 36 V HN 0.577 nan 8.190 nan 0.000 0.462 37 I N 5.173 125.761 120.570 0.029 0.000 2.355 37 I HA 0.472 4.697 4.170 0.092 0.000 0.288 37 I C 0.223 176.373 176.117 0.056 0.000 0.999 37 I CA -0.458 60.873 61.300 0.051 0.000 1.163 37 I CB 1.316 39.346 38.000 0.048 0.000 1.316 37 I HN 0.502 nan 8.210 nan 0.000 0.454 38 R N 3.872 124.407 120.500 0.059 0.000 2.357 38 R HA 0.496 4.892 4.340 0.092 0.000 0.296 38 R C -0.137 176.207 176.300 0.074 0.000 1.052 38 R CA -0.382 55.750 56.100 0.053 0.000 0.988 38 R CB 1.209 31.531 30.300 0.037 0.000 1.025 38 R HN 0.655 nan 8.270 nan 0.000 0.469 39 T N 0.283 114.888 114.554 0.085 0.000 2.887 39 T HA 0.452 4.857 4.350 0.092 0.000 0.288 39 T C -2.669 172.066 174.700 0.059 0.000 1.021 39 T CA -2.870 59.293 62.100 0.106 0.000 1.000 39 T CB 2.196 71.170 68.868 0.177 0.000 1.034 39 T HN 0.185 nan 8.240 nan 0.000 0.467 40 P HA 0.387 nan 4.420 nan 0.000 0.265 40 P C -1.011 176.390 177.300 0.168 0.000 1.193 40 P CA -0.035 63.149 63.100 0.141 0.000 0.765 40 P CB 0.333 32.124 31.700 0.153 0.000 0.823 41 A N 3.452 126.414 122.820 0.237 0.000 2.365 41 A HA 0.688 5.063 4.320 0.092 0.000 0.318 41 A C -1.467 176.324 177.584 0.345 0.000 1.091 41 A CA -0.483 51.686 52.037 0.220 0.000 0.763 41 A CB 0.633 19.703 19.000 0.117 0.000 1.248 41 A HN 0.465 nan 8.150 nan 0.000 0.442 42 F N 2.385 122.429 119.950 0.156 0.000 2.458 42 F HA 0.714 5.293 4.527 0.088 0.000 0.336 42 F C -0.375 175.480 175.800 0.092 0.000 1.114 42 F CA -0.895 57.209 58.000 0.172 0.000 0.987 42 F CB 1.575 40.666 39.000 0.152 0.000 1.130 42 F HN 0.497 nan 8.300 nan 0.000 0.458 43 M N 8.123 127.288 119.600 -0.725 0.000 2.167 43 M HA 0.387 4.922 4.480 0.092 0.000 0.333 43 M C -2.561 173.287 176.300 -0.753 0.000 1.030 43 M CA -1.839 53.138 55.300 -0.538 0.000 0.963 43 M CB 1.472 33.840 32.600 -0.387 0.000 1.589 43 M HN 0.324 nan 8.290 nan 0.000 0.431 44 P HA 0.129 nan 4.420 nan 0.000 0.271 44 P C -0.729 176.415 177.300 -0.259 0.000 1.218 44 P CA -0.353 62.615 63.100 -0.219 0.000 0.780 44 P CB 0.649 32.285 31.700 -0.107 0.000 0.901 45 V N 3.010 122.818 119.914 -0.177 0.000 2.461 45 V HA 0.484 4.659 4.120 0.092 0.000 0.275 45 V C 1.057 177.065 176.094 -0.143 0.000 1.047 45 V CA 0.070 62.283 62.300 -0.145 0.000 0.955 45 V CB 0.906 32.682 31.823 -0.079 0.000 0.988 45 V HN 0.737 nan 8.190 nan 0.000 0.471 46 G N 2.688 111.393 108.800 -0.158 0.000 2.955 46 G HA2 0.397 4.412 3.960 0.092 0.000 0.336 46 G HA3 0.397 4.412 3.960 0.092 0.000 0.336 46 G C 0.600 175.432 174.900 -0.113 0.000 1.264 46 G CA -0.100 44.910 45.100 -0.150 0.000 1.096 46 G HN 0.677 nan 8.290 nan 0.000 0.486 47 T N 2.063 116.537 114.554 -0.133 0.000 2.588 47 T HA -0.019 4.386 4.350 0.092 0.000 0.261 47 T C 1.855 176.464 174.700 -0.151 0.000 1.069 47 T CA 1.588 63.557 62.100 -0.218 0.000 1.172 47 T CB 0.074 68.750 68.868 -0.321 0.000 0.863 47 T HN 0.602 nan 8.240 nan 0.000 0.408 48 A N 0.323 123.086 122.820 -0.095 0.000 3.249 48 A HA 0.730 5.106 4.320 0.092 0.000 0.297 48 A C 1.011 178.611 177.584 0.027 0.000 1.302 48 A CA 0.174 52.208 52.037 -0.006 0.000 1.074 48 A CB -1.070 17.932 19.000 0.003 0.000 1.132 48 A HN 1.053 nan 8.150 nan 0.000 0.575 49 A N -0.453 122.385 122.820 0.030 0.000 2.872 49 A HA -0.081 4.295 4.320 0.092 0.000 0.273 49 A C 0.619 178.185 177.584 -0.029 0.000 1.442 49 A CA 1.484 53.550 52.037 0.047 0.000 0.801 49 A CB -2.195 16.933 19.000 0.213 0.000 1.031 49 A HN 2.164 nan 8.150 nan 0.000 0.582 50 T N -1.534 112.983 114.554 -0.061 0.000 3.159 50 T HA 0.481 4.886 4.350 0.092 0.000 0.343 50 T C -0.707 173.937 174.700 -0.093 0.000 1.364 50 T CA 0.290 62.344 62.100 -0.076 0.000 1.102 50 T CB 1.367 70.196 68.868 -0.064 0.000 1.263 50 T HN 1.147 nan 8.240 nan 0.000 0.477 51 V N 6.122 125.974 119.914 -0.104 0.000 2.389 51 V HA 0.308 4.483 4.120 0.092 0.000 0.264 51 V C 0.689 176.743 176.094 -0.066 0.000 1.049 51 V CA -0.536 61.701 62.300 -0.106 0.000 0.932 51 V CB 0.358 32.103 31.823 -0.131 0.000 1.011 51 V HN 0.862 nan 8.190 nan 0.000 0.475 52 K N 4.664 125.028 120.400 -0.060 0.000 2.438 52 K HA 0.088 4.464 4.320 0.092 0.000 0.270 52 K C 1.127 177.707 176.600 -0.034 0.000 1.095 52 K CA 0.968 57.228 56.287 -0.045 0.000 1.174 52 K CB -0.115 32.359 32.500 -0.042 0.000 0.830 52 K HN 1.117 nan 8.250 nan 0.000 0.487 53 A N 2.433 125.234 122.820 -0.033 0.000 2.952 53 A HA -0.196 4.180 4.320 0.092 0.000 0.252 53 A C -0.220 177.355 177.584 -0.016 0.000 1.323 53 A CA 0.767 52.787 52.037 -0.028 0.000 0.957 53 A CB -2.009 16.971 19.000 -0.034 0.000 1.130 53 A HN 0.529 nan 8.150 nan 0.000 0.799 54 L N -0.866 120.350 121.223 -0.011 0.000 2.408 54 L HA 0.452 4.847 4.340 0.092 0.000 0.268 54 L C 0.368 177.249 176.870 0.019 0.000 0.986 54 L CA -0.855 53.992 54.840 0.011 0.000 0.820 54 L CB 1.957 44.027 42.059 0.018 0.000 1.303 54 L HN 0.252 nan 8.230 nan 0.000 0.411 55 K N 2.531 122.955 120.400 0.040 0.000 2.237 55 K HA 0.180 4.555 4.320 0.092 0.000 0.270 55 K C -1.641 175.018 176.600 0.098 0.000 1.015 55 K CA -1.476 54.843 56.287 0.054 0.000 0.949 55 K CB 1.169 33.703 32.500 0.057 0.000 0.976 55 K HN 0.235 nan 8.250 nan 0.000 0.472 56 P HA -0.267 nan 4.420 nan 0.000 0.216 56 P C 0.803 178.282 177.300 0.299 0.000 1.153 56 P CA 1.422 64.693 63.100 0.285 0.000 0.858 56 P CB 0.097 31.996 31.700 0.332 0.000 0.789 57 E N -1.054 119.251 120.200 0.174 0.000 2.153 57 E HA -0.152 4.254 4.350 0.092 0.000 0.194 57 E C 1.234 177.921 176.600 0.146 0.000 0.988 57 E CA 1.567 58.045 56.400 0.131 0.000 0.811 57 E CB -1.427 28.322 29.700 0.082 0.000 0.746 57 E HN 0.181 nan 8.360 nan 0.000 0.466 58 T N 1.065 115.703 114.554 0.140 0.000 2.857 58 T HA -0.045 4.360 4.350 0.092 0.000 0.266 58 T C 2.101 176.893 174.700 0.155 0.000 1.048 58 T CA 1.053 63.232 62.100 0.132 0.000 1.139 58 T CB -0.136 68.796 68.868 0.107 0.000 0.874 58 T HN 0.033 nan 8.240 nan 0.000 0.455 59 V N 1.885 121.905 119.914 0.177 0.000 2.332 59 V HA -0.170 4.005 4.120 0.092 0.000 0.248 59 V C 2.684 178.951 176.094 0.290 0.000 1.055 59 V CA 1.657 64.068 62.300 0.185 0.000 1.038 59 V CB -0.567 31.329 31.823 0.122 0.000 0.651 59 V HN 0.247 nan 8.190 nan 0.000 0.450 60 R N 1.110 121.840 120.500 0.383 0.000 2.092 60 R HA -0.010 4.385 4.340 0.092 0.000 0.231 60 R C 2.135 178.547 176.300 0.188 0.000 1.119 60 R CA 1.756 58.039 56.100 0.305 0.000 0.970 60 R CB -1.039 29.349 30.300 0.145 0.000 0.864 60 R HN 0.428 nan 8.270 nan 0.000 0.440 61 A N -0.403 122.514 122.820 0.161 0.000 2.019 61 A HA -0.154 4.221 4.320 0.092 0.000 0.219 61 A C 2.048 179.725 177.584 0.155 0.000 1.164 61 A CA 2.020 54.139 52.037 0.137 0.000 0.644 61 A CB -1.117 17.960 19.000 0.129 0.000 0.805 61 A HN 0.618 nan 8.150 nan 0.000 0.449 62 T N -4.631 110.021 114.554 0.164 0.000 3.085 62 T HA 0.356 4.761 4.350 0.092 0.000 0.263 62 T C 1.393 176.191 174.700 0.164 0.000 1.127 62 T CA 1.307 63.502 62.100 0.159 0.000 1.103 62 T CB 0.064 69.013 68.868 0.136 0.000 0.921 62 T HN 1.632 nan 8.240 nan 0.000 0.510 63 G N 0.718 109.618 108.800 0.168 0.000 2.211 63 G HA2 0.082 4.097 3.960 0.092 0.000 0.201 63 G HA3 0.082 4.097 3.960 0.092 0.000 0.201 63 G C 0.279 175.283 174.900 0.173 0.000 0.997 63 G CA -0.211 44.982 45.100 0.155 0.000 0.652 63 G HN 1.081 nan 8.290 nan 0.000 0.500 64 A N 0.574 123.523 122.820 0.216 0.000 2.520 64 A HA 0.510 4.885 4.320 0.092 0.000 0.245 64 A C 1.034 178.813 177.584 0.324 0.000 1.072 64 A CA 1.034 53.220 52.037 0.249 0.000 0.761 64 A CB 0.256 19.388 19.000 0.221 0.000 1.004 64 A HN 0.196 nan 8.150 nan 0.000 0.499 65 D N 0.765 121.319 120.400 0.258 0.000 2.366 65 D HA 0.196 4.891 4.640 0.092 0.000 0.205 65 D C 0.244 176.766 176.300 0.370 0.000 1.022 65 D CA 0.843 54.991 54.000 0.247 0.000 0.868 65 D CB 0.447 41.331 40.800 0.140 0.000 0.953 65 D HN 0.588 nan 8.370 nan 0.000 0.514 66 I N 0.546 121.313 120.570 0.329 0.000 2.841 66 I HA 0.291 4.516 4.170 0.092 0.000 0.298 66 I C -1.702 174.385 176.117 -0.050 0.000 1.304 66 I CA -0.957 60.495 61.300 0.254 0.000 1.019 66 I CB 2.241 40.300 38.000 0.099 0.000 1.282 66 I HN -0.225 nan 8.210 nan 0.000 0.432 67 I N 4.248 124.653 120.570 -0.275 0.000 3.067 67 I HA 0.615 4.840 4.170 0.092 0.000 0.312 67 I C -1.833 174.091 176.117 -0.322 0.000 1.073 67 I CA -0.963 60.061 61.300 -0.460 0.000 1.016 67 I CB 2.111 39.606 38.000 -0.841 0.000 1.227 67 I HN 0.639 nan 8.210 nan 0.000 0.456 68 L N 2.280 123.332 121.223 -0.285 0.000 2.329 68 L HA 0.871 5.266 4.340 0.092 0.000 0.279 68 L C -0.205 176.578 176.870 -0.146 0.000 1.014 68 L CA -0.182 54.546 54.840 -0.187 0.000 0.814 68 L CB 1.506 43.477 42.059 -0.147 0.000 1.257 68 L HN 0.925 nan 8.230 nan 0.000 0.424 69 G N 2.739 111.486 108.800 -0.089 0.000 2.453 69 G HA2 0.442 4.457 3.960 0.092 0.000 0.323 69 G HA3 0.442 4.457 3.960 0.092 0.000 0.323 69 G C -1.571 173.355 174.900 0.044 0.000 1.198 69 G CA -0.869 44.207 45.100 -0.040 0.000 0.959 69 G HN 0.804 nan 8.290 nan 0.000 0.482 70 N N 0.438 119.205 118.700 0.112 0.000 2.399 70 N HA 0.293 5.088 4.740 0.092 0.000 0.295 70 N C 0.454 176.082 175.510 0.196 0.000 1.048 70 N CA -0.791 52.385 53.050 0.210 0.000 0.886 70 N CB 2.165 40.891 38.487 0.399 0.000 1.185 70 N HN 0.265 nan 8.380 nan 0.000 0.487 71 T N 0.102 114.751 114.554 0.158 0.000 2.995 71 T HA -0.167 4.238 4.350 0.092 0.000 0.269 71 T C 1.166 175.929 174.700 0.105 0.000 1.091 71 T CA 0.916 63.084 62.100 0.113 0.000 1.128 71 T CB -0.381 68.549 68.868 0.103 0.000 0.891 71 T HN 0.527 nan 8.240 nan 0.000 0.492 72 Y N 2.127 122.406 120.300 -0.035 0.000 2.114 72 Y HA -0.154 4.451 4.550 0.091 0.000 0.284 72 Y C 2.534 178.358 175.900 -0.127 0.000 1.119 72 Y CA 1.266 59.268 58.100 -0.164 0.000 1.108 72 Y CB -0.620 37.608 38.460 -0.386 0.000 0.995 72 Y HN 0.345 nan 8.280 nan 0.000 0.491 73 H N -0.003 119.049 119.070 -0.030 0.000 2.319 73 H HA -0.164 4.449 4.556 0.094 0.000 0.299 73 H C 2.412 177.678 175.328 -0.103 0.000 1.092 73 H CA 1.951 57.937 56.048 -0.104 0.000 1.302 73 H CB -0.697 29.098 29.762 0.055 0.000 1.373 73 H HN 0.366 nan 8.280 nan 0.000 0.497 74 L N 0.735 122.012 121.223 0.091 0.000 2.131 74 L HA -0.178 4.218 4.340 0.092 0.000 0.210 74 L C 2.926 179.771 176.870 -0.041 0.000 1.092 74 L CA 1.139 55.997 54.840 0.029 0.000 0.759 74 L CB -0.411 41.672 42.059 0.041 0.000 0.903 74 L HN 0.266 nan 8.230 nan 0.000 0.435 75 M N -0.545 119.016 119.600 -0.064 0.000 2.229 75 M HA -0.166 4.370 4.480 0.092 0.000 0.264 75 M C 1.936 178.163 176.300 -0.122 0.000 1.063 75 M CA 1.776 57.026 55.300 -0.083 0.000 1.114 75 M CB -0.018 32.551 32.600 -0.053 0.000 1.387 75 M HN 0.166 nan 8.290 nan 0.000 0.420 76 L N -0.038 121.083 121.223 -0.169 0.000 2.049 76 L HA 0.102 4.497 4.340 0.092 0.000 0.203 76 L C 0.833 177.631 176.870 -0.121 0.000 1.074 76 L CA 0.726 55.457 54.840 -0.181 0.000 0.749 76 L CB -0.189 41.704 42.059 -0.277 0.000 0.907 76 L HN 0.262 nan 8.230 nan 0.000 0.439 77 R N 0.075 120.525 120.500 -0.082 0.000 2.538 77 R HA 0.244 4.639 4.340 0.092 0.000 0.292 77 R C -2.150 174.150 176.300 -0.000 0.000 1.008 77 R CA -1.378 54.699 56.100 -0.037 0.000 0.896 77 R CB 1.950 32.238 30.300 -0.020 0.000 1.187 77 R HN -0.138 nan 8.270 nan 0.000 0.440 78 P HA 0.099 nan 4.420 nan 0.000 0.255 78 P C -0.020 177.229 177.300 -0.085 0.000 1.248 78 P CA 0.229 63.307 63.100 -0.036 0.000 0.807 78 P CB 0.831 32.517 31.700 -0.022 0.000 1.150 79 G N -0.006 108.736 108.800 -0.096 0.000 3.069 79 G HA2 0.073 4.088 3.960 0.092 0.000 0.686 79 G HA3 0.073 4.088 3.960 0.092 0.000 0.686 79 G C 0.683 175.510 174.900 -0.122 0.000 1.161 79 G CA -0.448 44.589 45.100 -0.104 0.000 0.804 79 G HN 0.157 nan 8.290 nan 0.000 0.608 80 A N 1.464 124.225 122.820 -0.098 0.000 1.865 80 A HA 0.012 4.387 4.320 0.092 0.000 0.217 80 A C 2.144 179.666 177.584 -0.103 0.000 1.191 80 A CA 2.570 54.552 52.037 -0.092 0.000 0.623 80 A CB -0.436 18.528 19.000 -0.059 0.000 0.826 80 A HN 0.952 nan 8.150 nan 0.000 0.444 81 E N -0.729 119.419 120.200 -0.087 0.000 2.085 81 E HA -0.183 4.222 4.350 0.092 0.000 0.194 81 E C 2.180 178.720 176.600 -0.100 0.000 0.994 81 E CA 1.484 57.837 56.400 -0.078 0.000 0.801 81 E CB -0.250 29.414 29.700 -0.060 0.000 0.743 81 E HN 0.640 nan 8.360 nan 0.000 0.453 82 R N 0.422 120.850 120.500 -0.120 0.000 2.083 82 R HA -0.121 4.274 4.340 0.092 0.000 0.237 82 R C 2.200 178.367 176.300 -0.221 0.000 1.137 82 R CA 1.456 57.470 56.100 -0.143 0.000 0.951 82 R CB -0.350 29.866 30.300 -0.141 0.000 0.851 82 R HN 0.185 nan 8.270 nan 0.000 0.434 83 I N 0.829 121.217 120.570 -0.303 0.000 2.226 83 I HA -0.255 3.971 4.170 0.092 0.000 0.245 83 I C 2.599 178.575 176.117 -0.235 0.000 1.100 83 I CA 1.281 62.326 61.300 -0.425 0.000 1.374 83 I CB -0.431 37.315 38.000 -0.423 0.000 1.057 83 I HN 0.359 nan 8.210 nan 0.000 0.413 84 A N 0.722 123.446 122.820 -0.160 0.000 1.883 84 A HA -0.299 4.076 4.320 0.092 0.000 0.217 84 A C 2.390 179.922 177.584 -0.087 0.000 1.186 84 A CA 2.132 54.101 52.037 -0.113 0.000 0.624 84 A CB -0.636 18.304 19.000 -0.099 0.000 0.822 84 A HN 0.362 nan 8.150 nan 0.000 0.444 85 K N -0.997 119.351 120.400 -0.086 0.000 2.103 85 K HA -0.133 4.242 4.320 0.092 0.000 0.207 85 K C 1.389 177.961 176.600 -0.047 0.000 1.048 85 K CA 1.318 57.570 56.287 -0.059 0.000 0.930 85 K CB -0.214 32.252 32.500 -0.056 0.000 0.716 85 K HN 0.311 nan 8.250 nan 0.000 0.444 86 L N -0.208 120.972 121.223 -0.072 0.000 2.552 86 L HA 0.069 4.464 4.340 0.092 0.000 0.227 86 L C 1.400 178.281 176.870 0.019 0.000 1.146 86 L CA 1.704 56.530 54.840 -0.023 0.000 0.858 86 L CB 0.061 42.088 42.059 -0.053 0.000 0.969 86 L HN 0.581 nan 8.230 nan 0.000 0.451 87 G N -2.235 106.561 108.800 -0.008 0.000 2.192 87 G HA2 0.139 4.154 3.960 0.092 0.000 0.193 87 G HA3 0.139 4.154 3.960 0.092 0.000 0.193 87 G C 0.656 175.575 174.900 0.031 0.000 0.999 87 G CA -0.261 44.850 45.100 0.019 0.000 0.659 87 G HN 0.898 nan 8.290 nan 0.000 0.503 88 G N -1.628 107.175 108.800 0.005 0.000 2.619 88 G HA2 0.217 4.232 3.960 0.092 0.000 0.686 88 G HA3 0.217 4.232 3.960 0.092 0.000 0.686 88 G C 0.415 175.379 174.900 0.106 0.000 1.256 88 G CA -0.076 45.045 45.100 0.034 0.000 0.826 88 G HN 1.444 nan 8.290 nan 0.000 0.619 89 L N 0.493 121.777 121.223 0.100 0.000 2.012 89 L HA 0.044 4.439 4.340 0.092 0.000 0.210 89 L C 2.601 179.570 176.870 0.166 0.000 1.073 89 L CA 3.215 58.129 54.840 0.124 0.000 0.748 89 L CB -1.094 40.969 42.059 0.006 0.000 0.891 89 L HN 0.771 nan 8.230 nan 0.000 0.431 90 H N -1.631 117.538 119.070 0.164 0.000 2.289 90 H HA -0.162 4.448 4.556 0.091 0.000 0.296 90 H C 2.557 177.979 175.328 0.156 0.000 1.091 90 H CA 2.073 58.228 56.048 0.179 0.000 1.274 90 H CB -0.577 29.260 29.762 0.125 0.000 1.364 90 H HN 0.428 nan 8.280 nan 0.000 0.490 91 S N -0.433 115.427 115.700 0.267 0.000 2.368 91 S HA -0.186 4.340 4.470 0.092 0.000 0.225 91 S C 2.053 176.777 174.600 0.207 0.000 1.030 91 S CA 1.040 59.352 58.200 0.187 0.000 0.999 91 S CB -0.496 62.792 63.200 0.147 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 F N 3.167 123.155 119.950 0.062 0.000 2.069 92 F HA -0.054 4.533 4.527 0.100 0.000 0.298 92 F C 2.200 178.025 175.800 0.042 0.000 1.113 92 F CA 2.204 60.228 58.000 0.039 0.000 1.214 92 F CB -0.549 38.465 39.000 0.023 0.000 0.978 92 F HN 0.402 nan 8.300 nan 0.000 0.474 93 M N -1.505 118.122 119.600 0.045 0.000 2.502 93 M HA 0.399 4.934 4.480 0.092 0.000 0.243 93 M C 1.323 177.647 176.300 0.039 0.000 1.130 93 M CA 0.999 56.267 55.300 -0.054 0.000 1.055 93 M CB -0.029 32.578 32.600 0.012 0.000 1.457 93 M HN 0.228 nan 8.290 nan 0.000 0.488 94 G N 1.343 110.202 108.800 0.099 0.000 2.149 94 G HA2 -0.242 3.774 3.960 0.092 0.000 0.235 94 G HA3 -0.242 3.774 3.960 0.092 0.000 0.235 94 G C -0.728 174.290 174.900 0.197 0.000 1.018 94 G CA 0.134 45.302 45.100 0.113 0.000 0.728 94 G HN 0.761 nan 8.290 nan 0.000 0.508 95 W N 1.845 123.171 121.300 0.043 0.000 2.362 95 W HA 0.501 5.206 4.660 0.075 0.000 0.316 95 W C 0.155 176.775 176.519 0.168 0.000 1.024 95 W CA -0.096 57.285 57.345 0.059 0.000 1.270 95 W CB 1.215 30.675 29.460 0.001 0.000 1.273 95 W HN 0.271 nan 8.180 nan 0.000 0.424 96 D N 3.592 123.822 120.400 -0.283 0.000 2.349 96 D HA 0.069 4.764 4.640 0.092 0.000 0.214 96 D C 0.438 176.586 176.300 -0.253 0.000 1.063 96 D CA 0.144 54.052 54.000 -0.154 0.000 0.847 96 D CB 0.350 41.061 40.800 -0.149 0.000 0.933 96 D HN 0.223 nan 8.370 nan 0.000 0.513 97 R N 0.602 120.717 120.500 -0.641 0.000 2.606 97 R HA 0.447 4.842 4.340 0.092 0.000 0.249 97 R C -2.297 174.160 176.300 0.263 0.000 1.127 97 R CA -1.904 54.012 56.100 -0.307 0.000 1.133 97 R CB 0.101 30.099 30.300 -0.505 0.000 1.243 97 R HN 0.031 nan 8.270 nan 0.000 0.558 98 P HA 0.030 nan 4.420 nan 0.000 0.267 98 P C -0.642 176.945 177.300 0.478 0.000 1.200 98 P CA 0.751 64.084 63.100 0.389 0.000 0.772 98 P CB 0.532 32.358 31.700 0.210 0.000 0.855 99 I N 2.455 123.219 120.570 0.322 0.000 2.499 99 I HA 0.337 4.562 4.170 0.092 0.000 0.288 99 I C -0.014 176.112 176.117 0.014 0.000 1.048 99 I CA -1.001 60.347 61.300 0.080 0.000 1.062 99 I CB 2.248 40.200 38.000 -0.080 0.000 1.238 99 I HN 0.193 nan 8.210 nan 0.000 0.426 100 L N 6.735 127.908 121.223 -0.083 0.000 2.282 100 L HA 0.570 4.965 4.340 0.092 0.000 0.288 100 L C -0.078 176.744 176.870 -0.081 0.000 1.033 100 L CA -0.100 54.658 54.840 -0.137 0.000 0.807 100 L CB 1.427 43.322 42.059 -0.275 0.000 1.209 100 L HN 0.684 nan 8.230 nan 0.000 0.423 101 T N -0.022 114.514 114.554 -0.030 0.000 2.771 101 T HA 0.302 4.707 4.350 0.092 0.000 0.281 101 T C -0.264 174.482 174.700 0.077 0.000 0.982 101 T CA -0.863 61.253 62.100 0.027 0.000 0.978 101 T CB 1.365 70.262 68.868 0.049 0.000 0.930 101 T HN 0.538 nan 8.240 nan 0.000 0.447 102 D N 1.762 122.232 120.400 0.118 0.000 2.382 102 D HA 0.105 4.800 4.640 0.092 0.000 0.240 102 D C 1.415 177.827 176.300 0.186 0.000 1.146 102 D CA -0.149 53.964 54.000 0.189 0.000 0.897 102 D CB 1.167 42.091 40.800 0.207 0.000 1.197 102 D HN 0.614 nan 8.370 nan 0.000 0.432 103 S N 1.649 117.484 115.700 0.226 0.000 2.561 103 S HA 0.172 4.697 4.470 0.092 0.000 0.225 103 S C 1.664 176.374 174.600 0.184 0.000 0.977 103 S CA 0.464 58.786 58.200 0.203 0.000 0.926 103 S CB -0.025 63.322 63.200 0.245 0.000 0.769 103 S HN 0.917 nan 8.310 nan 0.000 0.533 104 G N 0.489 109.363 108.800 0.124 0.000 2.199 104 G HA2 -0.237 3.778 3.960 0.092 0.000 0.254 104 G HA3 -0.237 3.778 3.960 0.092 0.000 0.254 104 G C 1.005 175.872 174.900 -0.055 0.000 0.982 104 G CA 0.155 45.305 45.100 0.083 0.000 0.632 104 G HN 0.920 nan 8.290 nan 0.000 0.529 105 G N 0.031 108.678 108.800 -0.256 0.000 2.440 105 G HA2 -0.101 3.914 3.960 0.092 0.000 0.218 105 G HA3 -0.101 3.914 3.960 0.092 0.000 0.218 105 G C 1.422 176.168 174.900 -0.256 0.000 1.154 105 G CA 1.778 46.552 45.100 -0.544 0.000 0.767 105 G HN 0.873 nan 8.290 nan 0.000 0.552 106 Y N 1.130 121.335 120.300 -0.158 0.000 2.314 106 Y HA -0.009 4.596 4.550 0.091 0.000 0.293 106 Y C 2.796 178.586 175.900 -0.183 0.000 1.129 106 Y CA 1.717 59.799 58.100 -0.030 0.000 1.201 106 Y CB -0.021 38.512 38.460 0.121 0.000 0.999 106 Y HN 0.212 nan 8.280 nan 0.000 0.541 107 Q N -0.488 119.011 119.800 -0.501 0.000 2.187 107 Q HA -0.056 4.340 4.340 0.092 0.000 0.199 107 Q C 2.449 177.781 176.000 -1.113 0.000 0.957 107 Q CA 1.238 56.534 55.803 -0.845 0.000 0.857 107 Q CB -0.662 27.559 28.738 -0.861 0.000 0.929 107 Q HN 0.410 nan 8.270 nan 0.000 0.453 108 V N 0.610 119.967 119.914 -0.929 0.000 2.469 108 V HA -0.248 3.927 4.120 0.092 0.000 0.251 108 V C 1.900 177.663 176.094 -0.552 0.000 1.064 108 V CA 2.024 63.784 62.300 -0.899 0.000 1.066 108 V CB -0.217 31.239 31.823 -0.612 0.000 0.667 108 V HN 0.539 nan 8.190 nan 0.000 0.461 109 M N -1.999 117.349 119.600 -0.420 0.000 2.509 109 M HA 0.045 4.580 4.480 0.092 0.000 0.250 109 M C 1.646 177.765 176.300 -0.302 0.000 1.132 109 M CA 1.441 56.584 55.300 -0.262 0.000 1.080 109 M CB 0.323 32.835 32.600 -0.146 0.000 1.408 109 M HN 0.216 nan 8.290 nan 0.000 0.484 110 S N 0.011 115.424 115.700 -0.479 0.000 2.527 110 S HA 0.302 4.827 4.470 0.092 0.000 0.227 110 S C 1.356 175.743 174.600 -0.356 0.000 1.059 110 S CA 0.163 58.102 58.200 -0.435 0.000 0.919 110 S CB 0.297 63.094 63.200 -0.672 0.000 0.805 110 S HN 0.505 nan 8.310 nan 0.000 0.500 111 L N 0.677 121.626 121.223 -0.457 0.000 2.858 111 L HA 0.355 4.750 4.340 0.092 0.000 0.251 111 L C 0.046 176.805 176.870 -0.185 0.000 1.149 111 L CA 0.015 54.622 54.840 -0.389 0.000 0.955 111 L CB 0.526 42.253 42.059 -0.553 0.000 1.289 111 L HN 0.020 nan 8.230 nan 0.000 0.542 112 S N -0.268 115.344 115.700 -0.147 0.000 2.616 112 S HA 0.432 4.957 4.470 0.092 0.000 0.277 112 S C 0.247 174.922 174.600 0.124 0.000 1.234 112 S CA -0.458 57.816 58.200 0.123 0.000 1.028 112 S CB 1.771 65.033 63.200 0.104 0.000 0.988 112 S HN 0.060 nan 8.310 nan 0.000 0.522 113 S N 1.804 117.626 115.700 0.204 0.000 2.585 113 S HA 0.426 4.951 4.470 0.092 0.000 0.277 113 S C 0.144 174.833 174.600 0.148 0.000 1.241 113 S CA -0.783 57.503 58.200 0.143 0.000 1.041 113 S CB 0.183 63.464 63.200 0.136 0.000 0.987 113 S HN 0.676 nan 8.310 nan 0.000 0.512 114 L N 1.146 122.431 121.223 0.103 0.000 3.943 114 L HA -0.174 4.221 4.340 0.092 0.000 0.529 114 L C 0.635 177.583 176.870 0.129 0.000 1.173 114 L CA -0.141 54.757 54.840 0.096 0.000 0.737 114 L CB -1.932 40.175 42.059 0.080 0.000 1.321 114 L HN 0.743 nan 8.230 nan 0.000 0.794 115 T N 1.536 116.165 114.554 0.125 0.000 2.919 115 T HA 0.253 4.658 4.350 0.092 0.000 0.302 115 T C 0.224 175.002 174.700 0.130 0.000 1.031 115 T CA -0.179 62.014 62.100 0.154 0.000 1.127 115 T CB 0.833 69.758 68.868 0.095 0.000 0.952 115 T HN 0.377 nan 8.240 nan 0.000 0.540 116 K N 4.578 125.073 120.400 0.159 0.000 2.507 116 K HA 0.238 4.613 4.320 0.092 0.000 0.253 116 K C -0.498 176.198 176.600 0.159 0.000 0.969 116 K CA -0.774 55.593 56.287 0.133 0.000 0.908 116 K CB 0.657 33.226 32.500 0.116 0.000 1.127 116 K HN 0.550 nan 8.250 nan 0.000 0.437 117 Q N 1.754 121.640 119.800 0.142 0.000 2.293 117 Q HA 0.252 4.648 4.340 0.092 0.000 0.251 117 Q C -0.302 175.800 176.000 0.169 0.000 0.930 117 Q CA -0.116 55.792 55.803 0.175 0.000 0.893 117 Q CB 1.790 30.602 28.738 0.124 0.000 1.215 117 Q HN 0.846 nan 8.270 nan 0.000 0.425 118 S N -0.459 115.385 115.700 0.240 0.000 2.611 118 S HA 0.192 4.717 4.470 0.092 0.000 0.268 118 S C 0.384 175.188 174.600 0.339 0.000 1.156 118 S CA -0.706 57.623 58.200 0.215 0.000 0.817 118 S CB 1.243 64.546 63.200 0.172 0.000 1.122 118 S HN 0.455 nan 8.310 nan 0.000 0.466 119 E N 0.815 121.178 120.200 0.271 0.000 2.204 119 E HA -0.097 4.308 4.350 0.092 0.000 0.194 119 E C 1.548 178.473 176.600 0.541 0.000 0.989 119 E CA 1.872 58.491 56.400 0.364 0.000 0.824 119 E CB -0.091 29.735 29.700 0.209 0.000 0.756 119 E HN 0.732 nan 8.360 nan 0.000 0.477 120 E N -1.194 119.202 120.200 0.327 0.000 2.216 120 E HA 0.062 4.467 4.350 0.092 0.000 0.192 120 E C 0.791 177.430 176.600 0.066 0.000 0.988 120 E CA 0.758 57.265 56.400 0.179 0.000 0.834 120 E CB 0.175 29.934 29.700 0.098 0.000 0.772 120 E HN 0.250 nan 8.360 nan 0.000 0.479 121 G N -0.404 108.525 108.800 0.215 0.000 2.441 121 G HA2 0.138 4.153 3.960 0.092 0.000 0.222 121 G HA3 0.138 4.153 3.960 0.092 0.000 0.222 121 G C -1.658 173.422 174.900 0.299 0.000 1.254 121 G CA -0.211 44.929 45.100 0.067 0.000 0.959 121 G HN 0.282 nan 8.290 nan 0.000 0.474 122 V N 0.269 120.332 119.914 0.249 0.000 2.709 122 V HA 0.812 4.987 4.120 0.092 0.000 0.308 122 V C -0.543 175.745 176.094 0.324 0.000 1.062 122 V CA 0.110 62.594 62.300 0.308 0.000 0.901 122 V CB 1.870 33.902 31.823 0.349 0.000 1.003 122 V HN 1.106 nan 8.190 nan 0.000 0.425 123 T N 7.782 122.503 114.554 0.278 0.000 2.859 123 T HA 0.836 5.241 4.350 0.092 0.000 0.281 123 T C -0.837 174.054 174.700 0.318 0.000 1.005 123 T CA -0.037 62.188 62.100 0.208 0.000 1.025 123 T CB 0.994 69.920 68.868 0.097 0.000 0.977 123 T HN 0.853 nan 8.240 nan 0.000 0.458 124 F N -0.642 119.371 119.950 0.105 0.000 2.741 124 F HA 0.711 5.293 4.527 0.092 0.000 0.313 124 F C -1.399 174.469 175.800 0.114 0.000 1.153 124 F CA -1.534 56.528 58.000 0.103 0.000 0.931 124 F CB 1.301 40.367 39.000 0.110 0.000 1.335 124 F HN 0.190 nan 8.300 nan 0.000 0.460 125 K N 1.437 121.991 120.400 0.256 0.000 2.235 125 K HA 0.464 4.839 4.320 0.092 0.000 0.266 125 K C -0.423 176.359 176.600 0.304 0.000 0.980 125 K CA -0.903 55.475 56.287 0.152 0.000 0.849 125 K CB 1.855 34.428 32.500 0.121 0.000 1.098 125 K HN 0.776 nan 8.250 nan 0.000 0.445 126 S N 2.527 118.341 115.700 0.190 0.000 2.552 126 S HA -0.074 4.451 4.470 0.092 0.000 0.289 126 S C 1.068 175.766 174.600 0.163 0.000 1.304 126 S CA -0.487 57.840 58.200 0.212 0.000 1.063 126 S CB 0.227 63.422 63.200 -0.008 0.000 0.848 126 S HN 0.733 nan 8.310 nan 0.000 0.499 127 H N 4.800 123.978 119.070 0.180 0.000 2.682 127 H HA 0.198 4.808 4.556 0.091 0.000 0.293 127 H C 0.428 175.806 175.328 0.082 0.000 1.080 127 H CA 0.465 56.591 56.048 0.129 0.000 1.189 127 H CB -0.714 29.136 29.762 0.147 0.000 1.311 127 H HN 0.653 nan 8.280 nan 0.000 0.599 128 L N -3.343 117.764 121.223 -0.194 0.000 4.194 128 L HA 0.474 4.869 4.340 0.092 0.000 0.409 128 L C -0.636 176.179 176.870 -0.092 0.000 1.084 128 L CA -0.092 54.648 54.840 -0.165 0.000 1.510 128 L CB 0.429 42.309 42.059 -0.298 0.000 1.780 128 L HN -0.001 nan 8.230 nan 0.000 0.634 129 D N 0.401 120.756 120.400 -0.075 0.000 3.171 129 D HA 0.467 5.162 4.640 0.092 0.000 0.240 129 D C 0.603 176.882 176.300 -0.035 0.000 1.432 129 D CA 0.945 54.915 54.000 -0.049 0.000 0.892 129 D CB 0.418 41.182 40.800 -0.061 0.000 1.499 129 D HN 0.518 nan 8.370 nan 0.000 0.597 130 G N 1.426 110.218 108.800 -0.013 0.000 2.650 130 G HA2 -0.053 3.962 3.960 0.092 0.000 0.264 130 G HA3 -0.053 3.962 3.960 0.092 0.000 0.264 130 G C 0.094 174.998 174.900 0.007 0.000 1.263 130 G CA 0.234 45.334 45.100 -0.001 0.000 0.960 130 G HN 1.276 nan 8.290 nan 0.000 0.548 131 S N -0.360 115.341 115.700 0.001 0.000 2.855 131 S HA 0.429 4.954 4.470 0.092 0.000 0.140 131 S C -0.165 174.331 174.600 -0.173 0.000 1.025 131 S CA 0.115 58.301 58.200 -0.023 0.000 1.053 131 S CB 0.136 63.354 63.200 0.030 0.000 1.695 131 S HN 0.849 nan 8.310 nan 0.000 0.502 132 R N 3.510 123.803 120.500 -0.345 0.000 2.637 132 R HA 0.154 4.549 4.340 0.092 0.000 0.331 132 R C 1.781 177.526 176.300 -0.925 0.000 1.166 132 R CA 0.275 55.950 56.100 -0.708 0.000 0.993 132 R CB -0.553 29.514 30.300 -0.389 0.000 1.012 132 R HN 0.654 nan 8.270 nan 0.000 0.461 133 H N 0.761 119.486 119.070 -0.575 0.000 2.389 133 H HA -0.020 4.591 4.556 0.093 0.000 0.299 133 H C 0.403 175.313 175.328 -0.696 0.000 1.081 133 H CA 0.549 56.142 56.048 -0.758 0.000 1.345 133 H CB 0.194 29.740 29.762 -0.360 0.000 1.393 133 H HN 0.278 nan 8.280 nan 0.000 0.520 134 M N 1.256 120.712 119.600 -0.239 0.000 2.383 134 M HA 0.405 4.940 4.480 0.092 0.000 0.325 134 M C -1.765 174.570 176.300 0.058 0.000 1.092 134 M CA -1.260 54.024 55.300 -0.026 0.000 0.961 134 M CB 2.269 34.872 32.600 0.006 0.000 1.672 134 M HN 0.192 nan 8.290 nan 0.000 0.438 135 L N 4.529 125.807 121.223 0.092 0.000 2.491 135 L HA 0.564 4.959 4.340 0.092 0.000 0.267 135 L C -0.808 175.755 176.870 -0.511 0.000 0.971 135 L CA 0.162 54.908 54.840 -0.157 0.000 0.857 135 L CB 1.714 43.779 42.059 0.010 0.000 1.226 135 L HN 0.855 nan 8.230 nan 0.000 0.408 136 S N 3.450 118.727 115.700 -0.703 0.000 2.709 136 S HA 0.753 5.278 4.470 0.092 0.000 0.302 136 S C -2.417 171.593 174.600 -0.983 0.000 1.127 136 S CA -1.412 56.315 58.200 -0.789 0.000 0.905 136 S CB 1.755 64.712 63.200 -0.405 0.000 1.151 136 S HN 0.351 nan 8.310 nan 0.000 0.510 137 P HA -0.135 nan 4.420 nan 0.000 0.215 137 P C 1.310 178.484 177.300 -0.209 0.000 1.153 137 P CA 1.388 64.299 63.100 -0.314 0.000 0.853 137 P CB -0.008 31.585 31.700 -0.178 0.000 0.788 138 E N -0.400 119.681 120.200 -0.200 0.000 2.158 138 E HA -0.141 4.264 4.350 0.092 0.000 0.191 138 E C 2.038 178.559 176.600 -0.132 0.000 0.982 138 E CA 0.878 57.209 56.400 -0.114 0.000 0.823 138 E CB -0.779 28.875 29.700 -0.078 0.000 0.766 138 E HN 0.109 nan 8.360 nan 0.000 0.468 139 R N 1.740 122.114 120.500 -0.210 0.000 2.073 139 R HA -0.005 4.390 4.340 0.092 0.000 0.229 139 R C 2.396 178.594 176.300 -0.170 0.000 1.120 139 R CA 1.688 57.681 56.100 -0.179 0.000 0.967 139 R CB -0.963 29.212 30.300 -0.209 0.000 0.862 139 R HN 0.172 nan 8.270 nan 0.000 0.436 140 S N -0.100 115.435 115.700 -0.274 0.000 2.348 140 S HA -0.066 4.459 4.470 0.092 0.000 0.221 140 S C 1.875 176.464 174.600 -0.019 0.000 1.033 140 S CA 1.355 59.449 58.200 -0.178 0.000 1.010 140 S CB -0.251 62.791 63.200 -0.263 0.000 0.891 140 S HN 0.319 nan 8.310 nan 0.000 0.442 141 I N 1.970 122.547 120.570 0.012 0.000 2.286 141 I HA -0.115 4.110 4.170 0.092 0.000 0.248 141 I C 2.578 178.749 176.117 0.090 0.000 1.115 141 I CA 1.526 62.889 61.300 0.104 0.000 1.392 141 I CB -1.610 36.471 38.000 0.135 0.000 1.065 141 I HN 0.568 nan 8.210 nan 0.000 0.418 142 E N 1.263 121.481 120.200 0.030 0.000 2.077 142 E HA -0.200 4.205 4.350 0.092 0.000 0.193 142 E C 2.417 179.064 176.600 0.078 0.000 0.989 142 E CA 1.143 57.569 56.400 0.043 0.000 0.800 142 E CB 0.013 29.709 29.700 -0.007 0.000 0.746 142 E HN 0.436 nan 8.360 nan 0.000 0.452 143 I N 0.852 121.441 120.570 0.030 0.000 2.226 143 I HA -0.296 3.929 4.170 0.092 0.000 0.245 143 I C 2.592 178.736 176.117 0.044 0.000 1.100 143 I CA 1.254 62.566 61.300 0.019 0.000 1.374 143 I CB -0.292 37.706 38.000 -0.004 0.000 1.057 143 I HN 0.204 nan 8.210 nan 0.000 0.413 144 Q N -0.461 119.385 119.800 0.077 0.000 2.170 144 Q HA -0.282 4.113 4.340 0.092 0.000 0.203 144 Q C 2.073 178.142 176.000 0.116 0.000 0.976 144 Q CA 1.772 57.634 55.803 0.098 0.000 0.858 144 Q CB -0.284 28.533 28.738 0.131 0.000 0.907 144 Q HN 0.596 nan 8.270 nan 0.000 0.433 145 H N 0.462 119.554 119.070 0.037 0.000 2.363 145 H HA -0.022 4.590 4.556 0.093 0.000 0.301 145 H C 1.794 177.127 175.328 0.008 0.000 1.074 145 H CA 1.215 57.272 56.048 0.015 0.000 1.354 145 H CB -0.124 29.625 29.762 -0.022 0.000 1.397 145 H HN 0.103 nan 8.280 nan 0.000 0.516 146 L N -0.006 121.169 121.223 -0.080 0.000 2.042 146 L HA -0.178 4.218 4.340 0.092 0.000 0.210 146 L C 2.408 179.197 176.870 -0.135 0.000 1.076 146 L CA 1.170 55.921 54.840 -0.148 0.000 0.749 146 L CB -0.373 41.659 42.059 -0.045 0.000 0.893 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 L N -0.498 120.685 121.223 -0.067 0.000 2.201 147 L HA -0.035 4.360 4.340 0.092 0.000 0.212 147 L C 1.421 178.292 176.870 0.001 0.000 1.105 147 L CA 0.784 55.602 54.840 -0.037 0.000 0.775 147 L CB -0.733 41.322 42.059 -0.006 0.000 0.913 147 L HN 0.534 nan 8.230 nan 0.000 0.440 148 G N 0.650 109.438 108.800 -0.020 0.000 2.204 148 G HA2 -0.258 3.757 3.960 0.092 0.000 0.244 148 G HA3 -0.258 3.757 3.960 0.092 0.000 0.244 148 G C 0.291 175.301 174.900 0.183 0.000 1.062 148 G CA 0.251 45.375 45.100 0.040 0.000 0.798 148 G HN 0.447 nan 8.290 nan 0.000 0.496 149 S N -0.731 115.055 115.700 0.143 0.000 2.585 149 S HA 0.478 5.003 4.470 0.092 0.000 0.273 149 S C 0.937 175.649 174.600 0.186 0.000 1.339 149 S CA 0.146 58.450 58.200 0.173 0.000 1.028 149 S CB 1.718 64.976 63.200 0.096 0.000 0.906 149 S HN 0.202 nan 8.310 nan 0.000 0.528 150 D N 0.723 121.239 120.400 0.193 0.000 2.183 150 D HA 0.133 4.828 4.640 0.092 0.000 0.205 150 D C 0.302 176.666 176.300 0.107 0.000 0.962 150 D CA 1.057 55.154 54.000 0.162 0.000 0.849 150 D CB 0.148 41.054 40.800 0.176 0.000 0.978 150 D HN 0.517 nan 8.370 nan 0.000 0.488 151 I N 2.095 122.668 120.570 0.005 0.000 2.411 151 I HA 0.160 4.385 4.170 0.092 0.000 0.284 151 I C -0.547 175.493 176.117 -0.129 0.000 1.012 151 I CA -0.618 60.576 61.300 -0.176 0.000 1.119 151 I CB 2.444 40.156 38.000 -0.479 0.000 1.261 151 I HN -0.355 nan 8.210 nan 0.000 0.448 152 V N 6.769 126.654 119.914 -0.049 0.000 2.439 152 V HA 0.385 4.560 4.120 0.092 0.000 0.282 152 V C 0.374 176.468 176.094 -0.001 0.000 1.039 152 V CA -0.481 61.848 62.300 0.047 0.000 0.913 152 V CB 1.531 33.487 31.823 0.223 0.000 0.983 152 V HN 0.576 nan 8.190 nan 0.000 0.460 153 M N 3.808 123.450 119.600 0.071 0.000 2.238 153 M HA 0.518 5.053 4.480 0.092 0.000 0.350 153 M C 0.285 176.691 176.300 0.176 0.000 1.138 153 M CA -0.474 54.900 55.300 0.124 0.000 1.040 153 M CB 1.289 34.004 32.600 0.191 0.000 1.639 153 M HN 0.732 nan 8.290 nan 0.000 0.451 154 A N 3.137 126.048 122.820 0.152 0.000 2.445 154 A HA 0.295 4.670 4.320 0.092 0.000 0.242 154 A C -0.426 177.350 177.584 0.321 0.000 1.075 154 A CA -0.227 51.938 52.037 0.213 0.000 0.777 154 A CB 0.007 19.099 19.000 0.152 0.000 1.013 154 A HN 0.687 nan 8.150 nan 0.000 0.493 155 F N 2.826 122.854 119.950 0.131 0.000 2.443 155 F HA 0.504 5.086 4.527 0.091 0.000 0.353 155 F C -0.107 175.842 175.800 0.248 0.000 1.101 155 F CA 0.021 58.039 58.000 0.030 0.000 1.226 155 F CB 0.305 39.238 39.000 -0.111 0.000 1.140 155 F HN 0.577 nan 8.300 nan 0.000 0.557 156 Y N 1.604 121.656 120.300 -0.414 0.000 2.609 156 Y HA 0.562 5.167 4.550 0.091 0.000 0.342 156 Y C -1.250 174.530 175.900 -0.201 0.000 1.058 156 Y CA -1.620 56.407 58.100 -0.121 0.000 1.055 156 Y CB 0.813 39.210 38.460 -0.105 0.000 1.292 156 Y HN 0.584 nan 8.280 nan 0.000 0.476 157 E N 1.129 121.379 120.200 0.082 0.000 2.151 157 E HA 0.388 4.793 4.350 0.092 0.000 0.275 157 E C -1.320 175.328 176.600 0.080 0.000 0.936 157 E CA -0.801 55.587 56.400 -0.020 0.000 0.777 157 E CB 1.267 30.793 29.700 -0.289 0.000 1.108 157 E HN 0.880 nan 8.360 nan 0.000 0.401 158 C N 3.822 123.196 119.300 0.124 0.000 2.637 158 C HA 0.269 4.785 4.460 0.092 0.000 0.418 158 C C 0.074 175.106 174.990 0.070 0.000 1.319 158 C CA 0.077 59.179 59.018 0.140 0.000 1.949 158 C CB -0.384 27.474 27.740 0.196 0.000 2.639 158 C HN 0.670 nan 8.230 nan 0.000 0.594 159 T N 8.348 122.936 114.554 0.056 0.000 2.788 159 T HA 0.375 4.780 4.350 0.092 0.000 0.296 159 T C -2.083 172.662 174.700 0.075 0.000 1.009 159 T CA -0.463 61.669 62.100 0.053 0.000 0.949 159 T CB 0.977 69.876 68.868 0.051 0.000 0.946 159 T HN 0.686 nan 8.240 nan 0.000 0.453 160 P HA 0.139 nan 4.420 nan 0.000 0.271 160 P C -1.225 176.145 177.300 0.116 0.000 1.244 160 P CA -0.461 62.695 63.100 0.094 0.000 0.793 160 P CB 0.732 32.468 31.700 0.061 0.000 0.984 161 Y N 0.719 121.027 120.300 0.014 0.000 2.338 161 Y HA 0.440 5.045 4.550 0.092 0.000 0.333 161 Y C -2.241 173.664 175.900 0.008 0.000 0.968 161 Y CA -2.220 55.881 58.100 0.001 0.000 1.123 161 Y CB 0.772 39.218 38.460 -0.023 0.000 1.165 161 Y HN 0.288 nan 8.280 nan 0.000 0.452 162 P HA 0.648 nan 4.420 nan 0.000 0.274 162 P C -1.665 175.479 177.300 -0.259 0.000 1.256 162 P CA -0.581 62.034 63.100 -0.807 0.000 0.795 162 P CB 1.091 32.443 31.700 -0.580 0.000 1.038 163 A N 0.004 122.754 122.820 -0.116 0.000 2.459 163 A HA 0.604 4.979 4.320 0.092 0.000 0.296 163 A C -0.085 177.600 177.584 0.168 0.000 1.039 163 A CA -0.536 51.531 52.037 0.050 0.000 0.698 163 A CB 0.814 19.884 19.000 0.118 0.000 1.261 163 A HN 0.645 nan 8.150 nan 0.000 0.405 164 T N 0.599 115.196 114.554 0.073 0.000 2.868 164 T HA 0.451 4.856 4.350 0.092 0.000 0.292 164 T C -1.781 172.854 174.700 -0.108 0.000 1.028 164 T CA -1.098 61.011 62.100 0.015 0.000 1.059 164 T CB 0.713 69.559 68.868 -0.036 0.000 0.991 164 T HN 0.236 nan 8.240 nan 0.000 0.531 165 P HA -0.178 nan 4.420 nan 0.000 0.215 165 P C 2.040 179.147 177.300 -0.322 0.000 1.157 165 P CA 1.810 64.494 63.100 -0.692 0.000 0.874 165 P CB -0.156 31.150 31.700 -0.657 0.000 0.790 166 S N -0.489 115.093 115.700 -0.196 0.000 2.383 166 S HA -0.194 4.332 4.470 0.092 0.000 0.227 166 S C 2.139 176.689 174.600 -0.082 0.000 1.026 166 S CA 0.974 59.101 58.200 -0.122 0.000 0.981 166 S CB -0.991 62.154 63.200 -0.091 0.000 0.818 166 S HN 0.048 nan 8.310 nan 0.000 0.472 167 R N 1.759 122.221 120.500 -0.063 0.000 2.073 167 R HA -0.003 4.392 4.340 0.092 0.000 0.234 167 R C 2.468 178.763 176.300 -0.009 0.000 1.134 167 R CA 1.413 57.496 56.100 -0.028 0.000 0.952 167 R CB -0.881 29.413 30.300 -0.009 0.000 0.850 167 R HN 0.491 nan 8.270 nan 0.000 0.433 168 A N 0.672 123.506 122.820 0.023 0.000 1.969 168 A HA -0.043 4.332 4.320 0.092 0.000 0.218 168 A C 2.327 179.928 177.584 0.028 0.000 1.169 168 A CA 1.534 53.623 52.037 0.087 0.000 0.635 168 A CB -0.615 18.559 19.000 0.291 0.000 0.810 168 A HN 0.574 nan 8.150 nan 0.000 0.445 169 A N -0.558 122.243 122.820 -0.032 0.000 1.855 169 A HA -0.053 4.323 4.320 0.092 0.000 0.215 169 A C 2.449 180.005 177.584 -0.046 0.000 1.191 169 A CA 2.002 54.012 52.037 -0.044 0.000 0.613 169 A CB -0.920 18.032 19.000 -0.080 0.000 0.829 169 A HN 0.434 nan 8.150 nan 0.000 0.442 170 S N -0.503 115.164 115.700 -0.055 0.000 2.382 170 S HA -0.125 4.400 4.470 0.092 0.000 0.228 170 S C 2.307 176.853 174.600 -0.090 0.000 1.027 170 S CA 1.430 59.590 58.200 -0.067 0.000 0.991 170 S CB -0.296 62.867 63.200 -0.060 0.000 0.823 170 S HN 0.636 nan 8.310 nan 0.000 0.469 171 S N 0.925 116.581 115.700 -0.075 0.000 2.387 171 S HA 0.012 4.537 4.470 0.092 0.000 0.226 171 S C 1.943 176.478 174.600 -0.108 0.000 1.026 171 S CA 0.828 58.967 58.200 -0.102 0.000 0.972 171 S CB -0.314 62.854 63.200 -0.055 0.000 0.814 171 S HN 0.418 nan 8.310 nan 0.000 0.477 172 M N 1.495 121.060 119.600 -0.057 0.000 2.086 172 M HA -0.093 4.442 4.480 0.092 0.000 0.261 172 M C 1.731 177.995 176.300 -0.060 0.000 1.067 172 M CA 1.832 57.107 55.300 -0.041 0.000 1.116 172 M CB -1.042 31.556 32.600 -0.004 0.000 1.348 172 M HN 0.359 nan 8.290 nan 0.000 0.407 173 E N -0.283 119.877 120.200 -0.067 0.000 2.085 173 E HA -0.264 4.141 4.350 0.092 0.000 0.194 173 E C 2.072 178.602 176.600 -0.116 0.000 0.994 173 E CA 1.694 58.055 56.400 -0.065 0.000 0.801 173 E CB -0.251 29.414 29.700 -0.058 0.000 0.743 173 E HN 0.466 nan 8.360 nan 0.000 0.453 174 R N 0.855 121.227 120.500 -0.212 0.000 2.083 174 R HA -0.109 4.286 4.340 0.092 0.000 0.237 174 R C 2.267 178.274 176.300 -0.489 0.000 1.137 174 R CA 1.970 57.817 56.100 -0.421 0.000 0.951 174 R CB -0.352 29.599 30.300 -0.583 0.000 0.851 174 R HN -0.057 nan 8.270 nan 0.000 0.434 175 S N 0.068 115.579 115.700 -0.315 0.000 2.399 175 S HA -0.099 4.426 4.470 0.092 0.000 0.231 175 S C 1.735 176.373 174.600 0.062 0.000 1.022 175 S CA 1.354 59.500 58.200 -0.090 0.000 0.983 175 S CB -0.122 63.063 63.200 -0.024 0.000 0.803 175 S HN 0.277 nan 8.310 nan 0.000 0.480 176 M N 1.151 120.766 119.600 0.024 0.000 2.229 176 M HA 0.037 4.573 4.480 0.092 0.000 0.264 176 M C 1.987 178.374 176.300 0.144 0.000 1.063 176 M CA 1.244 56.598 55.300 0.089 0.000 1.114 176 M CB -1.123 31.513 32.600 0.060 0.000 1.387 176 M HN 0.262 nan 8.290 nan 0.000 0.420 177 R N -1.327 119.238 120.500 0.109 0.000 2.075 177 R HA -0.162 4.233 4.340 0.092 0.000 0.232 177 R C 2.052 178.571 176.300 0.365 0.000 1.126 177 R CA 1.174 57.383 56.100 0.180 0.000 0.963 177 R CB -0.257 30.115 30.300 0.119 0.000 0.858 177 R HN 0.368 nan 8.270 nan 0.000 0.435 178 W N 0.671 122.046 121.300 0.125 0.000 2.425 178 W HA 0.068 4.783 4.660 0.092 0.000 0.277 178 W C 2.279 178.910 176.519 0.186 0.000 1.231 178 W CA 0.443 57.886 57.345 0.164 0.000 1.248 178 W CB -0.705 28.861 29.460 0.176 0.000 1.117 178 W HN 0.166 nan 8.180 nan 0.000 0.568 179 A N 0.168 123.227 122.820 0.398 0.000 1.898 179 A HA -0.191 4.185 4.320 0.092 0.000 0.216 179 A C 2.042 179.863 177.584 0.394 0.000 1.181 179 A CA 2.076 54.337 52.037 0.372 0.000 0.620 179 A CB -0.574 18.613 19.000 0.310 0.000 0.819 179 A HN 0.084 nan 8.150 nan 0.000 0.442 180 K N 0.270 120.850 120.400 0.300 0.000 2.026 180 K HA -0.081 4.294 4.320 0.092 0.000 0.208 180 K C 2.086 178.793 176.600 0.178 0.000 1.048 180 K CA 1.740 58.150 56.287 0.204 0.000 0.929 180 K CB -0.370 32.228 32.500 0.163 0.000 0.713 180 K HN 0.449 nan 8.250 nan 0.000 0.439 181 R N -0.221 120.401 120.500 0.203 0.000 2.081 181 R HA -0.041 4.354 4.340 0.092 0.000 0.235 181 R C 2.439 178.826 176.300 0.145 0.000 1.131 181 R CA 1.666 57.858 56.100 0.153 0.000 0.960 181 R CB -0.342 30.047 30.300 0.148 0.000 0.856 181 R HN 0.141 nan 8.270 nan 0.000 0.436 182 S N 0.460 116.280 115.700 0.201 0.000 2.356 182 S HA -0.155 4.370 4.470 0.092 0.000 0.223 182 S C 1.804 176.533 174.600 0.215 0.000 1.032 182 S CA 1.360 59.685 58.200 0.209 0.000 1.005 182 S CB -0.215 63.145 63.200 0.267 0.000 0.867 182 S HN 0.198 nan 8.310 nan 0.000 0.449 183 R N 2.227 122.848 120.500 0.202 0.000 2.083 183 R HA -0.119 4.277 4.340 0.092 0.000 0.237 183 R C 1.372 177.744 176.300 0.120 0.000 1.137 183 R CA 2.080 58.229 56.100 0.083 0.000 0.951 183 R CB -1.164 29.077 30.300 -0.099 0.000 0.851 183 R HN 0.253 nan 8.270 nan 0.000 0.434 184 D N 0.163 120.622 120.400 0.098 0.000 2.097 184 D HA -0.083 4.612 4.640 0.092 0.000 0.195 184 D C 1.786 178.138 176.300 0.086 0.000 0.989 184 D CA 1.836 55.883 54.000 0.079 0.000 0.827 184 D CB -0.576 40.260 40.800 0.060 0.000 0.966 184 D HN 0.375 nan 8.370 nan 0.000 0.456 185 A N 0.655 123.533 122.820 0.096 0.000 1.883 185 A HA -0.213 4.162 4.320 0.092 0.000 0.217 185 A C 2.175 179.812 177.584 0.088 0.000 1.186 185 A CA 1.352 53.430 52.037 0.068 0.000 0.624 185 A CB -1.180 17.859 19.000 0.064 0.000 0.822 185 A HN 0.265 nan 8.150 nan 0.000 0.444 186 F N 1.183 121.134 119.950 0.002 0.000 2.095 186 F HA -0.217 4.365 4.527 0.091 0.000 0.298 186 F C 1.724 177.511 175.800 -0.021 0.000 1.104 186 F CA 2.260 60.261 58.000 0.001 0.000 1.232 186 F CB -0.158 38.864 39.000 0.036 0.000 0.987 186 F HN 0.245 nan 8.300 nan 0.000 0.475 187 D N -0.612 119.903 120.400 0.192 0.000 2.219 187 D HA -0.127 4.568 4.640 0.092 0.000 0.205 187 D C 2.433 178.713 176.300 -0.034 0.000 0.970 187 D CA 1.163 55.207 54.000 0.073 0.000 0.851 187 D CB -0.327 40.531 40.800 0.095 0.000 0.943 187 D HN 0.234 nan 8.370 nan 0.000 0.488 188 S N -0.408 115.267 115.700 -0.041 0.000 2.428 188 S HA -0.026 4.499 4.470 0.092 0.000 0.230 188 S C 1.106 175.632 174.600 -0.122 0.000 1.014 188 S CA 0.191 58.352 58.200 -0.065 0.000 0.957 188 S CB 0.206 63.377 63.200 -0.049 0.000 0.784 188 S HN 0.109 nan 8.310 nan 0.000 0.499 189 R N 1.980 122.361 120.500 -0.199 0.000 2.235 189 R HA 0.108 4.503 4.340 0.092 0.000 0.338 189 R C 1.388 177.523 176.300 -0.274 0.000 1.087 189 R CA -0.215 55.715 56.100 -0.284 0.000 0.948 189 R CB 0.403 30.438 30.300 -0.441 0.000 1.099 189 R HN 0.329 nan 8.270 nan 0.000 0.483 190 K N 2.617 122.911 120.400 -0.177 0.000 2.103 190 K HA -0.247 4.128 4.320 0.092 0.000 0.207 190 K C 1.378 177.904 176.600 -0.122 0.000 1.048 190 K CA 1.727 57.936 56.287 -0.130 0.000 0.930 190 K CB 0.006 32.460 32.500 -0.076 0.000 0.716 190 K HN 0.558 nan 8.250 nan 0.000 0.444 191 E N 0.869 121.007 120.200 -0.102 0.000 2.077 191 E HA -0.274 4.132 4.350 0.092 0.000 0.193 191 E C 2.344 178.914 176.600 -0.050 0.000 0.989 191 E CA 1.299 57.680 56.400 -0.031 0.000 0.800 191 E CB 0.027 29.764 29.700 0.061 0.000 0.746 191 E HN 0.567 nan 8.360 nan 0.000 0.452 192 Q N -0.168 119.539 119.800 -0.156 0.000 2.049 192 Q HA -0.112 4.283 4.340 0.092 0.000 0.198 192 Q C 2.107 177.804 176.000 -0.505 0.000 0.971 192 Q CA 1.310 56.956 55.803 -0.261 0.000 0.833 192 Q CB -0.193 28.304 28.738 -0.402 0.000 0.896 192 Q HN 0.329 nan 8.270 nan 0.000 0.434 193 A N 0.729 123.176 122.820 -0.621 0.000 1.978 193 A HA -0.211 4.164 4.320 0.092 0.000 0.220 193 A C 1.653 179.208 177.584 -0.048 0.000 1.170 193 A CA 1.696 53.480 52.037 -0.421 0.000 0.636 193 A CB -0.400 18.466 19.000 -0.224 0.000 0.810 193 A HN 0.530 nan 8.150 nan 0.000 0.448 194 E N -1.149 119.019 120.200 -0.053 0.000 2.318 194 E HA -0.041 4.365 4.350 0.092 0.000 0.193 194 E C 0.866 177.499 176.600 0.055 0.000 0.998 194 E CA 0.916 57.327 56.400 0.019 0.000 0.859 194 E CB 0.013 29.714 29.700 0.001 0.000 0.812 194 E HN 0.764 nan 8.360 nan 0.000 0.492 195 N N -0.529 118.203 118.700 0.053 0.000 2.193 195 N HA 0.148 4.943 4.740 0.092 0.000 0.210 195 N C -0.293 175.297 175.510 0.132 0.000 1.215 195 N CA 0.029 53.127 53.050 0.079 0.000 0.901 195 N CB 1.293 39.808 38.487 0.046 0.000 1.060 195 N HN -0.033 nan 8.380 nan 0.000 0.508 196 A N 0.258 123.187 122.820 0.183 0.000 2.309 196 A HA 0.916 5.291 4.320 0.092 0.000 0.317 196 A C -0.852 176.971 177.584 0.398 0.000 1.134 196 A CA -0.595 51.613 52.037 0.284 0.000 0.866 196 A CB 0.982 20.177 19.000 0.325 0.000 1.329 196 A HN 0.112 nan 8.150 nan 0.000 0.477 197 A N -0.663 122.311 122.820 0.256 0.000 2.354 197 A HA 0.750 5.125 4.320 0.092 0.000 0.321 197 A C -1.316 176.149 177.584 -0.199 0.000 1.125 197 A CA -0.448 51.581 52.037 -0.013 0.000 0.799 197 A CB 1.242 20.123 19.000 -0.197 0.000 1.293 197 A HN 1.545 nan 8.150 nan 0.000 0.452 198 L N 1.179 122.163 121.223 -0.399 0.000 2.381 198 L HA 0.771 5.166 4.340 0.092 0.000 0.274 198 L C -1.883 175.043 176.870 0.094 0.000 0.988 198 L CA -0.270 54.326 54.840 -0.407 0.000 0.824 198 L CB 1.167 42.636 42.059 -0.983 0.000 1.263 198 L HN 0.533 nan 8.230 nan 0.000 0.410 199 F N 2.502 122.312 119.950 -0.232 0.000 2.450 199 F HA 0.792 5.375 4.527 0.093 0.000 0.332 199 F C 0.937 176.416 175.800 -0.535 0.000 1.093 199 F CA -1.046 56.769 58.000 -0.309 0.000 1.003 199 F CB 1.987 40.878 39.000 -0.182 0.000 1.151 199 F HN 0.551 nan 8.300 nan 0.000 0.474 200 G N 2.613 110.848 108.800 -0.942 0.000 2.410 200 G HA2 0.677 4.692 3.960 0.092 0.000 0.330 200 G HA3 0.677 4.692 3.960 0.092 0.000 0.330 200 G C -1.152 173.396 174.900 -0.587 0.000 1.142 200 G CA -0.644 43.608 45.100 -1.414 0.000 0.902 200 G HN 0.510 nan 8.290 nan 0.000 0.491 201 I N 0.898 121.233 120.570 -0.391 0.000 2.389 201 I HA 0.246 4.472 4.170 0.092 0.000 0.288 201 I C 0.209 176.211 176.117 -0.192 0.000 0.999 201 I CA -0.580 60.561 61.300 -0.264 0.000 1.129 201 I CB 1.978 39.786 38.000 -0.319 0.000 1.288 201 I HN 0.421 nan 8.210 nan 0.000 0.444 202 Q N 5.736 125.448 119.800 -0.148 0.000 2.327 202 Q HA 0.234 4.629 4.340 0.092 0.000 0.254 202 Q C -0.834 175.095 176.000 -0.118 0.000 0.952 202 Q CA -0.107 55.640 55.803 -0.095 0.000 0.884 202 Q CB 1.178 29.872 28.738 -0.074 0.000 1.224 202 Q HN 0.539 nan 8.270 nan 0.000 0.422 203 Q N 0.835 120.593 119.800 -0.070 0.000 3.156 203 Q HA 0.543 4.938 4.340 0.092 0.000 0.301 203 Q C -0.033 175.968 176.000 0.003 0.000 1.026 203 Q CA 0.006 55.774 55.803 -0.057 0.000 0.827 203 Q CB 1.687 30.394 28.738 -0.051 0.000 1.490 203 Q HN 0.959 nan 8.270 nan 0.000 0.492 204 G N -0.297 108.528 108.800 0.042 0.000 2.227 204 G HA2 -0.186 3.829 3.960 0.092 0.000 0.168 204 G HA3 -0.186 3.829 3.960 0.092 0.000 0.168 204 G C 0.355 175.360 174.900 0.175 0.000 1.006 204 G CA 1.005 46.177 45.100 0.121 0.000 0.684 204 G HN 0.819 nan 8.290 nan 0.000 0.489 205 S N -2.148 113.601 115.700 0.082 0.000 4.059 205 S HA -0.361 4.164 4.470 0.092 0.000 0.624 205 S C 1.718 176.243 174.600 -0.126 0.000 2.019 205 S CA 3.524 61.724 58.200 0.000 0.000 4.197 205 S CB -1.280 61.960 63.200 0.068 0.000 0.215 205 S HN 2.036 nan 8.310 nan 0.000 0.609 206 V N -0.128 119.505 119.914 -0.469 0.000 3.271 206 V HA 0.595 4.770 4.120 0.092 0.000 0.327 206 V C 0.049 175.919 176.094 -0.374 0.000 1.389 206 V CA 0.104 62.194 62.300 -0.351 0.000 1.156 206 V CB -0.514 31.115 31.823 -0.323 0.000 1.103 206 V HN 0.470 nan 8.190 nan 0.000 0.453 207 F N 2.313 122.342 119.950 0.131 0.000 2.405 207 F HA 0.505 5.087 4.527 0.092 0.000 0.355 207 F C 1.635 177.401 175.800 -0.056 0.000 1.121 207 F CA -0.935 57.072 58.000 0.012 0.000 1.112 207 F CB 1.411 40.408 39.000 -0.006 0.000 1.126 207 F HN 0.278 nan 8.300 nan 0.000 0.481 208 E N 1.506 121.569 120.200 -0.229 0.000 2.208 208 E HA -0.202 4.203 4.350 0.092 0.000 0.193 208 E C 1.282 177.803 176.600 -0.131 0.000 0.988 208 E CA 1.304 57.454 56.400 -0.417 0.000 0.828 208 E CB -0.203 28.761 29.700 -1.228 0.000 0.763 208 E HN 0.643 nan 8.360 nan 0.000 0.478 209 N N 1.623 120.282 118.700 -0.068 0.000 2.142 209 N HA -0.176 4.619 4.740 0.092 0.000 0.186 209 N C 1.775 177.289 175.510 0.007 0.000 1.023 209 N CA 1.002 54.031 53.050 -0.035 0.000 0.852 209 N CB -0.529 37.935 38.487 -0.038 0.000 0.998 209 N HN 0.174 nan 8.380 nan 0.000 0.424 210 L N 1.034 122.291 121.223 0.057 0.000 2.017 210 L HA 0.032 4.427 4.340 0.092 0.000 0.208 210 L C 2.661 179.573 176.870 0.070 0.000 1.073 210 L CA 1.313 56.197 54.840 0.073 0.000 0.745 210 L CB -0.756 41.396 42.059 0.154 0.000 0.894 210 L HN 0.134 nan 8.230 nan 0.000 0.432 211 R N -0.781 119.777 120.500 0.098 0.000 2.081 211 R HA -0.192 4.203 4.340 0.092 0.000 0.235 211 R C 2.185 178.517 176.300 0.054 0.000 1.131 211 R CA 1.228 57.384 56.100 0.094 0.000 0.960 211 R CB -0.535 29.883 30.300 0.196 0.000 0.856 211 R HN 0.386 nan 8.270 nan 0.000 0.436 212 Q N 1.206 121.029 119.800 0.038 0.000 2.050 212 Q HA -0.148 4.247 4.340 0.092 0.000 0.202 212 Q C 2.000 178.004 176.000 0.008 0.000 0.980 212 Q CA 1.781 57.592 55.803 0.013 0.000 0.840 212 Q CB -0.153 28.581 28.738 -0.007 0.000 0.898 212 Q HN 0.363 nan 8.270 nan 0.000 0.424 213 Q N -0.721 119.086 119.800 0.011 0.000 2.096 213 Q HA -0.171 4.224 4.340 0.092 0.000 0.204 213 Q C 2.231 178.243 176.000 0.021 0.000 0.982 213 Q CA 1.563 57.373 55.803 0.012 0.000 0.850 213 Q CB -0.338 28.405 28.738 0.008 0.000 0.901 213 Q HN 0.386 nan 8.270 nan 0.000 0.422 214 S N 0.094 115.807 115.700 0.023 0.000 2.368 214 S HA -0.162 4.363 4.470 0.092 0.000 0.225 214 S C 1.996 176.615 174.600 0.031 0.000 1.030 214 S CA 1.091 59.306 58.200 0.026 0.000 0.999 214 S CB -0.189 63.020 63.200 0.014 0.000 0.844 214 S HN 0.456 nan 8.310 nan 0.000 0.459 215 A N 1.612 124.438 122.820 0.009 0.000 1.877 215 A HA -0.127 4.249 4.320 0.092 0.000 0.216 215 A C 1.922 179.505 177.584 -0.002 0.000 1.186 215 A CA 1.949 53.974 52.037 -0.019 0.000 0.620 215 A CB -1.005 17.960 19.000 -0.058 0.000 0.822 215 A HN 0.568 nan 8.150 nan 0.000 0.443 216 D N 0.084 120.488 120.400 0.006 0.000 2.117 216 D HA -0.076 4.619 4.640 0.092 0.000 0.197 216 D C 2.241 178.574 176.300 0.056 0.000 0.987 216 D CA 1.532 55.543 54.000 0.017 0.000 0.829 216 D CB -0.465 40.342 40.800 0.012 0.000 0.961 216 D HN 0.432 nan 8.370 nan 0.000 0.460 217 A N 0.724 123.586 122.820 0.071 0.000 1.877 217 A HA -0.153 4.222 4.320 0.092 0.000 0.216 217 A C 2.163 179.854 177.584 0.177 0.000 1.186 217 A CA 0.951 53.050 52.037 0.102 0.000 0.620 217 A CB -0.701 18.354 19.000 0.092 0.000 0.822 217 A HN 0.139 nan 8.150 nan 0.000 0.443 218 L N -0.367 120.986 121.223 0.217 0.000 2.012 218 L HA -0.139 4.256 4.340 0.092 0.000 0.210 218 L C 2.940 180.114 176.870 0.508 0.000 1.073 218 L CA 2.037 57.125 54.840 0.413 0.000 0.748 218 L CB -1.018 41.252 42.059 0.352 0.000 0.891 218 L HN 0.409 nan 8.230 nan 0.000 0.431 219 A N -1.419 121.562 122.820 0.269 0.000 1.969 219 A HA -0.218 4.158 4.320 0.092 0.000 0.218 219 A C 2.314 179.986 177.584 0.147 0.000 1.169 219 A CA 1.499 53.645 52.037 0.183 0.000 0.635 219 A CB -0.496 18.505 19.000 0.001 0.000 0.810 219 A HN 0.507 nan 8.150 nan 0.000 0.445 220 E N -0.009 120.262 120.200 0.118 0.000 2.051 220 E HA -0.179 4.226 4.350 0.092 0.000 0.192 220 E C 1.851 178.486 176.600 0.058 0.000 0.991 220 E CA 1.427 57.872 56.400 0.075 0.000 0.799 220 E CB -0.224 29.516 29.700 0.066 0.000 0.748 220 E HN 0.664 nan 8.360 nan 0.000 0.449 221 I N 0.268 120.885 120.570 0.079 0.000 2.142 221 I HA -0.092 4.133 4.170 0.092 0.000 0.240 221 I C 1.115 177.116 176.117 -0.193 0.000 1.078 221 I CA 0.964 62.237 61.300 -0.045 0.000 1.343 221 I CB -0.432 37.562 38.000 -0.010 0.000 1.046 221 I HN 0.343 nan 8.210 nan 0.000 0.405 222 G N 0.776 109.504 108.800 -0.120 0.000 3.322 222 G HA2 -0.156 3.859 3.960 0.092 0.000 0.686 222 G HA3 -0.156 3.859 3.960 0.092 0.000 0.686 222 G C -0.835 173.738 174.900 -0.546 0.000 1.015 222 G CA -0.842 44.192 45.100 -0.110 0.000 0.826 222 G HN 0.088 nan 8.290 nan 0.000 0.538 223 F N 0.422 120.292 119.950 -0.133 0.000 2.650 223 F HA 0.544 5.126 4.527 0.092 0.000 0.320 223 F C 1.030 176.572 175.800 -0.430 0.000 1.091 223 F CA -0.977 56.777 58.000 -0.410 0.000 0.962 223 F CB 1.501 40.059 39.000 -0.735 0.000 1.363 223 F HN 0.344 nan 8.300 nan 0.000 0.482 224 D N 0.265 120.495 120.400 -0.285 0.000 2.277 224 D HA 0.188 4.883 4.640 0.092 0.000 0.208 224 D C 0.601 176.533 176.300 -0.614 0.000 0.962 224 D CA 0.901 54.632 54.000 -0.449 0.000 0.865 224 D CB 0.441 40.770 40.800 -0.785 0.000 0.939 224 D HN 0.593 nan 8.370 nan 0.000 0.510 225 G N -0.702 107.444 108.800 -1.090 0.000 2.698 225 G HA2 0.464 4.480 3.960 0.092 0.000 0.293 225 G HA3 0.464 4.480 3.960 0.092 0.000 0.293 225 G C -2.028 172.026 174.900 -1.410 0.000 1.437 225 G CA -0.707 43.415 45.100 -1.630 0.000 0.852 225 G HN -0.093 nan 8.290 nan 0.000 0.499 226 Y N 0.137 120.079 120.300 -0.596 0.000 2.350 226 Y HA 0.679 5.285 4.550 0.092 0.000 0.338 226 Y C 0.569 176.356 175.900 -0.188 0.000 0.961 226 Y CA -0.633 57.284 58.100 -0.306 0.000 1.100 226 Y CB 2.319 40.680 38.460 -0.166 0.000 1.179 226 Y HN 0.795 nan 8.280 nan 0.000 0.454 227 A N 2.471 125.249 122.820 -0.069 0.000 2.312 227 A HA 0.761 5.136 4.320 0.092 0.000 0.328 227 A C -1.012 176.451 177.584 -0.202 0.000 1.158 227 A CA -0.722 51.240 52.037 -0.125 0.000 0.821 227 A CB 0.760 19.642 19.000 -0.196 0.000 1.170 227 A HN 0.536 nan 8.150 nan 0.000 0.490 228 V N 2.571 122.332 119.914 -0.255 0.000 2.334 228 V HA 0.531 4.706 4.120 0.092 0.000 0.267 228 V C 0.974 176.888 176.094 -0.300 0.000 1.040 228 V CA 0.171 62.332 62.300 -0.233 0.000 0.866 228 V CB 0.705 32.409 31.823 -0.199 0.000 1.019 228 V HN 1.092 nan 8.190 nan 0.000 0.468 229 G N 2.536 111.158 108.800 -0.297 0.000 2.488 229 G HA2 0.568 4.583 3.960 0.092 0.000 0.318 229 G HA3 0.568 4.583 3.960 0.092 0.000 0.318 229 G C 0.859 175.607 174.900 -0.253 0.000 1.188 229 G CA 0.048 44.937 45.100 -0.352 0.000 0.944 229 G HN 1.469 nan 8.290 nan 0.000 0.495 230 G N -1.499 107.149 108.800 -0.253 0.000 2.176 230 G HA2 -0.226 3.790 3.960 0.092 0.000 0.253 230 G HA3 -0.226 3.790 3.960 0.092 0.000 0.253 230 G C 0.395 175.202 174.900 -0.155 0.000 0.979 230 G CA 0.552 45.555 45.100 -0.163 0.000 0.641 230 G HN 0.628 nan 8.290 nan 0.000 0.530 231 L N -0.636 120.473 121.223 -0.190 0.000 2.416 231 L HA 0.653 5.048 4.340 0.092 0.000 0.263 231 L C 1.751 178.515 176.870 -0.177 0.000 1.065 231 L CA -0.324 54.408 54.840 -0.179 0.000 0.798 231 L CB 1.278 43.244 42.059 -0.155 0.000 1.267 231 L HN 1.246 nan 8.230 nan 0.000 0.467 232 A N 0.746 123.469 122.820 -0.162 0.000 2.872 232 A HA -0.155 4.221 4.320 0.092 0.000 0.273 232 A C 0.401 177.914 177.584 -0.118 0.000 1.442 232 A CA 0.842 52.804 52.037 -0.125 0.000 0.801 232 A CB -1.828 17.122 19.000 -0.084 0.000 1.031 232 A HN 0.530 nan 8.150 nan 0.000 0.582 233 V N -1.237 118.597 119.914 -0.133 0.000 3.085 233 V HA 0.558 4.733 4.120 0.092 0.000 0.345 233 V C 1.407 177.492 176.094 -0.016 0.000 1.397 233 V CA 1.554 63.823 62.300 -0.050 0.000 1.165 233 V CB -0.087 31.724 31.823 -0.021 0.000 1.153 233 V HN 2.381 nan 8.190 nan 0.000 0.495 234 G N 1.088 109.825 108.800 -0.105 0.000 2.192 234 G HA2 -0.192 3.823 3.960 0.092 0.000 0.193 234 G HA3 -0.192 3.823 3.960 0.092 0.000 0.193 234 G C 0.765 175.493 174.900 -0.285 0.000 0.999 234 G CA 0.314 45.369 45.100 -0.075 0.000 0.659 234 G HN 0.646 nan 8.290 nan 0.000 0.503 235 E N 1.581 121.349 120.200 -0.720 0.000 2.347 235 E HA 0.355 4.760 4.350 0.092 0.000 0.196 235 E C 1.271 177.637 176.600 -0.390 0.000 1.008 235 E CA 1.431 57.248 56.400 -0.971 0.000 0.852 235 E CB -0.458 28.541 29.700 -1.168 0.000 0.783 235 E HN 2.072 nan 8.360 nan 0.000 0.505 236 G N 1.488 110.122 108.800 -0.276 0.000 2.705 236 G HA2 -0.302 3.713 3.960 0.092 0.000 0.686 236 G HA3 -0.302 3.713 3.960 0.092 0.000 0.686 236 G C 0.159 174.906 174.900 -0.254 0.000 1.285 236 G CA 0.071 45.050 45.100 -0.201 0.000 0.800 236 G HN 0.212 nan 8.290 nan 0.000 0.611 237 Q N -0.226 119.398 119.800 -0.292 0.000 2.135 237 Q HA -0.176 4.219 4.340 0.092 0.000 0.204 237 Q C 2.016 177.686 176.000 -0.551 0.000 0.981 237 Q CA 2.467 57.954 55.803 -0.526 0.000 0.856 237 Q CB -0.108 28.281 28.738 -0.582 0.000 0.902 237 Q HN 0.677 nan 8.270 nan 0.000 0.425 238 D N 0.131 120.354 120.400 -0.295 0.000 2.097 238 D HA -0.163 4.532 4.640 0.092 0.000 0.195 238 D C 1.835 178.086 176.300 -0.083 0.000 0.989 238 D CA 1.028 54.942 54.000 -0.143 0.000 0.827 238 D CB -0.116 40.639 40.800 -0.076 0.000 0.966 238 D HN 0.236 nan 8.370 nan 0.000 0.456 239 E N 0.091 120.219 120.200 -0.119 0.000 2.047 239 E HA -0.128 4.277 4.350 0.092 0.000 0.191 239 E C 2.072 178.603 176.600 -0.116 0.000 0.987 239 E CA 0.323 56.663 56.400 -0.101 0.000 0.799 239 E CB -0.369 29.239 29.700 -0.154 0.000 0.752 239 E HN 0.326 nan 8.360 nan 0.000 0.449 240 M N -0.167 119.334 119.600 -0.165 0.000 2.073 240 M HA -0.225 4.310 4.480 0.092 0.000 0.258 240 M C 1.957 178.294 176.300 0.063 0.000 1.070 240 M CA 1.683 56.917 55.300 -0.109 0.000 1.103 240 M CB -0.160 32.355 32.600 -0.143 0.000 1.321 240 M HN -0.015 nan 8.290 nan 0.000 0.405 241 F N 0.245 120.133 119.950 -0.103 0.000 2.134 241 F HA -0.143 4.439 4.527 0.091 0.000 0.299 241 F C 2.686 178.401 175.800 -0.142 0.000 1.097 241 F CA 1.412 59.358 58.000 -0.089 0.000 1.264 241 F CB -1.320 37.658 39.000 -0.036 0.000 1.001 241 F HN 0.272 nan 8.300 nan 0.000 0.479 242 R N 0.193 120.732 120.500 0.066 0.000 2.081 242 R HA -0.121 4.274 4.340 0.092 0.000 0.235 242 R C 2.162 178.251 176.300 -0.351 0.000 1.131 242 R CA 1.382 57.461 56.100 -0.034 0.000 0.960 242 R CB -0.326 29.998 30.300 0.040 0.000 0.856 242 R HN 0.125 nan 8.270 nan 0.000 0.436 243 V N 1.268 120.925 119.914 -0.428 0.000 2.358 243 V HA -0.237 3.938 4.120 0.092 0.000 0.246 243 V C 2.360 177.905 176.094 -0.914 0.000 1.047 243 V CA 1.525 63.290 62.300 -0.892 0.000 1.035 243 V CB -0.392 31.210 31.823 -0.369 0.000 0.658 243 V HN 0.334 nan 8.190 nan 0.000 0.452 244 L N -0.132 120.840 121.223 -0.420 0.000 2.042 244 L HA -0.208 4.187 4.340 0.092 0.000 0.210 244 L C 2.460 179.147 176.870 -0.305 0.000 1.076 244 L CA 1.597 56.265 54.840 -0.285 0.000 0.749 244 L CB -0.829 41.163 42.059 -0.111 0.000 0.893 244 L HN 0.365 nan 8.230 nan 0.000 0.432 245 D N 0.316 120.538 120.400 -0.296 0.000 2.116 245 D HA -0.230 4.466 4.640 0.092 0.000 0.193 245 D C 1.884 178.120 176.300 -0.106 0.000 0.998 245 D CA 1.888 55.789 54.000 -0.166 0.000 0.836 245 D CB -0.208 40.545 40.800 -0.078 0.000 0.951 245 D HN 0.499 nan 8.370 nan 0.000 0.449 246 F N -0.312 119.626 119.950 -0.019 0.000 2.656 246 F HA 0.351 4.933 4.527 0.093 0.000 0.291 246 F C 2.191 177.962 175.800 -0.048 0.000 1.122 246 F CA -0.120 57.864 58.000 -0.027 0.000 1.427 246 F CB -0.562 38.429 39.000 -0.015 0.000 1.125 246 F HN -0.256 nan 8.300 nan 0.000 0.583 247 S N 1.275 116.896 115.700 -0.130 0.000 2.345 247 S HA -0.089 4.436 4.470 0.092 0.000 0.219 247 S C 2.217 176.746 174.600 -0.118 0.000 1.031 247 S CA 1.385 59.557 58.200 -0.046 0.000 0.984 247 S CB -0.614 62.480 63.200 -0.176 0.000 0.874 247 S HN 0.251 nan 8.310 nan 0.000 0.451 248 V N 2.852 122.657 119.914 -0.182 0.000 2.332 248 V HA -0.110 4.066 4.120 0.092 0.000 0.248 248 V C -0.947 174.997 176.094 -0.250 0.000 1.055 248 V CA 1.657 63.799 62.300 -0.264 0.000 1.038 248 V CB -1.910 29.790 31.823 -0.205 0.000 0.651 248 V HN 0.342 nan 8.190 nan 0.000 0.450 249 P HA -0.090 nan 4.420 nan 0.000 0.228 249 P C 1.649 178.903 177.300 -0.077 0.000 1.151 249 P CA 1.271 64.331 63.100 -0.067 0.000 0.770 249 P CB -0.114 31.580 31.700 -0.010 0.000 0.786 250 M N -1.995 117.550 119.600 -0.093 0.000 2.447 250 M HA 0.025 4.560 4.480 0.092 0.000 0.264 250 M C 0.663 176.859 176.300 -0.173 0.000 1.095 250 M CA 0.726 55.972 55.300 -0.090 0.000 1.125 250 M CB -0.263 32.309 32.600 -0.046 0.000 1.389 250 M HN -0.094 nan 8.290 nan 0.000 0.459 251 L N 0.309 121.369 121.223 -0.271 0.000 2.421 251 L HA 0.334 4.729 4.340 0.092 0.000 0.263 251 L C -2.143 174.553 176.870 -0.290 0.000 1.122 251 L CA -2.239 52.360 54.840 -0.402 0.000 0.804 251 L CB -0.176 41.570 42.059 -0.522 0.000 1.150 251 L HN -0.262 nan 8.230 nan 0.000 0.457 252 P HA -0.031 nan 4.420 nan 0.000 0.263 252 P C -0.121 177.264 177.300 0.143 0.000 1.195 252 P CA 0.197 63.227 63.100 -0.116 0.000 0.762 252 P CB 0.592 32.190 31.700 -0.170 0.000 0.799 253 D N 2.762 123.239 120.400 0.129 0.000 2.144 253 D HA -0.193 4.502 4.640 0.092 0.000 0.199 253 D C 1.080 177.482 176.300 0.170 0.000 0.984 253 D CA 1.181 55.294 54.000 0.188 0.000 0.834 253 D CB -0.044 40.820 40.800 0.108 0.000 0.955 253 D HN 0.382 nan 8.370 nan 0.000 0.465 254 D N -0.691 119.803 120.400 0.157 0.000 2.336 254 D HA -0.043 4.652 4.640 0.092 0.000 0.229 254 D C -0.126 176.384 176.300 0.350 0.000 1.061 254 D CA 0.270 54.386 54.000 0.194 0.000 0.875 254 D CB 0.020 40.899 40.800 0.131 0.000 0.904 254 D HN 0.049 nan 8.370 nan 0.000 0.525 255 K N 1.224 121.792 120.400 0.279 0.000 2.318 255 K HA 0.415 4.790 4.320 0.092 0.000 0.249 255 K C -2.733 173.716 176.600 -0.251 0.000 0.942 255 K CA -2.271 54.126 56.287 0.183 0.000 0.808 255 K CB 1.986 34.664 32.500 0.297 0.000 1.189 255 K HN -0.053 nan 8.250 nan 0.000 0.428 256 P HA 0.055 nan 4.420 nan 0.000 0.269 256 P C -0.797 176.289 177.300 -0.356 0.000 1.209 256 P CA 0.093 62.677 63.100 -0.859 0.000 0.776 256 P CB 0.381 31.609 31.700 -0.787 0.000 0.876 257 H N 1.736 120.698 119.070 -0.179 0.000 2.551 257 H HA 0.268 4.879 4.556 0.092 0.000 0.321 257 H C -0.710 174.582 175.328 -0.061 0.000 1.028 257 H CA -0.420 55.570 56.048 -0.097 0.000 1.215 257 H CB 0.337 30.048 29.762 -0.084 0.000 1.414 257 H HN 0.393 nan 8.280 nan 0.000 0.480 258 Y N 4.339 124.605 120.300 -0.055 0.000 2.334 258 Y HA 0.333 4.938 4.550 0.093 0.000 0.336 258 Y C -1.328 174.469 175.900 -0.171 0.000 0.960 258 Y CA -1.636 56.396 58.100 -0.113 0.000 1.164 258 Y CB 0.769 39.272 38.460 0.070 0.000 1.155 258 Y HN 0.476 nan 8.280 nan 0.000 0.478 259 L N 7.974 129.020 121.223 -0.295 0.000 2.270 259 L HA 0.443 4.838 4.340 0.092 0.000 0.286 259 L C -0.665 175.965 176.870 -0.401 0.000 1.059 259 L CA -0.367 54.253 54.840 -0.366 0.000 0.839 259 L CB 0.125 42.030 42.059 -0.256 0.000 1.221 259 L HN 0.723 nan 8.230 nan 0.000 0.431 260 M N 4.552 123.761 119.600 -0.652 0.000 2.245 260 M HA 0.250 4.785 4.480 0.092 0.000 0.344 260 M C 1.492 177.668 176.300 -0.207 0.000 1.170 260 M CA 0.743 55.717 55.300 -0.543 0.000 1.135 260 M CB 0.267 32.505 32.600 -0.603 0.000 1.574 260 M HN 0.848 nan 8.290 nan 0.000 0.452 261 G N 2.012 110.774 108.800 -0.063 0.000 2.180 261 G HA2 -0.208 3.807 3.960 0.092 0.000 0.263 261 G HA3 -0.208 3.807 3.960 0.092 0.000 0.263 261 G C -0.098 174.847 174.900 0.076 0.000 0.989 261 G CA 0.028 45.124 45.100 -0.006 0.000 0.692 261 G HN 0.581 nan 8.290 nan 0.000 0.526 262 V N -0.223 119.792 119.914 0.169 0.000 2.427 262 V HA 0.733 4.908 4.120 0.092 0.000 0.286 262 V C 1.138 177.460 176.094 0.381 0.000 1.034 262 V CA 0.788 63.240 62.300 0.253 0.000 0.893 262 V CB 1.492 33.488 31.823 0.289 0.000 0.982 262 V HN 0.760 nan 8.190 nan 0.000 0.452 263 G N 3.911 112.883 108.800 0.287 0.000 3.584 263 G HA2 0.091 4.107 3.960 0.092 0.000 0.201 263 G HA3 0.091 4.107 3.960 0.092 0.000 0.201 263 G C 0.288 175.316 174.900 0.214 0.000 1.176 263 G CA -0.401 44.892 45.100 0.322 0.000 0.902 263 G HN 0.525 nan 8.290 nan 0.000 0.678 264 K N 1.304 121.800 120.400 0.160 0.000 2.485 264 K HA 0.135 4.510 4.320 0.092 0.000 0.277 264 K C -1.660 174.915 176.600 -0.042 0.000 0.990 264 K CA -1.188 55.176 56.287 0.127 0.000 0.994 264 K CB 1.445 34.062 32.500 0.194 0.000 0.906 264 K HN -0.129 nan 8.250 nan 0.000 0.488 265 P HA -0.267 nan 4.420 nan 0.000 0.216 265 P C 0.643 177.807 177.300 -0.227 0.000 1.154 265 P CA 1.564 64.405 63.100 -0.431 0.000 0.865 265 P CB 0.103 31.512 31.700 -0.484 0.000 0.789 266 D N -1.410 119.008 120.400 0.030 0.000 2.224 266 D HA -0.155 4.541 4.640 0.092 0.000 0.205 266 D C 1.201 177.670 176.300 0.281 0.000 0.965 266 D CA 0.983 55.142 54.000 0.266 0.000 0.852 266 D CB -0.914 40.216 40.800 0.550 0.000 0.947 266 D HN 0.150 nan 8.370 nan 0.000 0.494 267 D N 1.046 121.573 120.400 0.213 0.000 2.117 267 D HA -0.030 4.665 4.640 0.092 0.000 0.198 267 D C 2.427 178.882 176.300 0.259 0.000 0.982 267 D CA 0.422 54.603 54.000 0.302 0.000 0.828 267 D CB -0.142 40.773 40.800 0.192 0.000 0.967 267 D HN 0.314 nan 8.370 nan 0.000 0.464 268 I N 0.597 121.149 120.570 -0.030 0.000 2.179 268 I HA -0.239 3.986 4.170 0.092 0.000 0.242 268 I C 2.452 178.473 176.117 -0.161 0.000 1.088 268 I CA 0.687 61.757 61.300 -0.384 0.000 1.357 268 I CB -0.219 37.336 38.000 -0.743 0.000 1.051 268 I HN -0.117 nan 8.210 nan 0.000 0.409 269 V N 1.045 120.897 119.914 -0.103 0.000 2.287 269 V HA -0.240 3.935 4.120 0.092 0.000 0.248 269 V C 2.563 178.742 176.094 0.140 0.000 1.053 269 V CA 2.253 64.580 62.300 0.045 0.000 1.027 269 V CB -1.483 30.289 31.823 -0.085 0.000 0.646 269 V HN 0.597 nan 8.190 nan 0.000 0.447 270 G N -0.703 108.154 108.800 0.095 0.000 2.422 270 G HA2 -0.127 3.888 3.960 0.092 0.000 0.218 270 G HA3 -0.127 3.888 3.960 0.092 0.000 0.218 270 G C 1.716 176.406 174.900 -0.350 0.000 1.140 270 G CA 0.947 45.903 45.100 -0.241 0.000 0.775 270 G HN 0.610 nan 8.290 nan 0.000 0.545 271 A N 0.142 122.969 122.820 0.012 0.000 1.929 271 A HA 0.156 4.531 4.320 0.092 0.000 0.216 271 A C 2.549 180.258 177.584 0.208 0.000 1.176 271 A CA 1.539 53.675 52.037 0.165 0.000 0.628 271 A CB -0.477 18.844 19.000 0.534 0.000 0.816 271 A HN 0.216 nan 8.150 nan 0.000 0.444 272 V N 0.425 120.519 119.914 0.299 0.000 2.427 272 V HA -0.242 3.933 4.120 0.092 0.000 0.248 272 V C 2.256 178.438 176.094 0.147 0.000 1.051 272 V CA 2.128 64.558 62.300 0.217 0.000 1.048 272 V CB -0.812 31.092 31.823 0.135 0.000 0.666 272 V HN 0.635 nan 8.190 nan 0.000 0.456 273 E N -0.109 120.242 120.200 0.253 0.000 2.333 273 E HA -0.170 4.235 4.350 0.092 0.000 0.198 273 E C 1.887 178.531 176.600 0.073 0.000 1.007 273 E CA 0.698 57.253 56.400 0.259 0.000 0.845 273 E CB -0.088 29.704 29.700 0.155 0.000 0.766 273 E HN 0.537 nan 8.360 nan 0.000 0.507 274 R N -0.763 119.739 120.500 0.004 0.000 2.427 274 R HA 0.138 4.533 4.340 0.092 0.000 0.262 274 R C 0.744 177.052 176.300 0.013 0.000 0.943 274 R CA 0.416 56.497 56.100 -0.032 0.000 1.081 274 R CB 1.013 31.242 30.300 -0.118 0.000 1.166 274 R HN 0.195 nan 8.270 nan 0.000 0.534 275 G N 0.646 109.484 108.800 0.063 0.000 2.159 275 G HA2 -0.192 3.823 3.960 0.092 0.000 0.227 275 G HA3 -0.192 3.823 3.960 0.092 0.000 0.227 275 G C 0.053 175.057 174.900 0.174 0.000 0.986 275 G CA -0.614 44.562 45.100 0.126 0.000 0.651 275 G HN 0.108 nan 8.290 nan 0.000 0.523 276 I N 1.724 122.351 120.570 0.095 0.000 2.474 276 I HA 0.291 4.517 4.170 0.092 0.000 0.287 276 I C 0.538 176.652 176.117 -0.006 0.000 1.048 276 I CA -0.177 61.121 61.300 -0.002 0.000 1.383 276 I CB 1.159 39.053 38.000 -0.176 0.000 1.412 276 I HN 0.058 nan 8.210 nan 0.000 0.531 277 D N 5.074 125.426 120.400 -0.079 0.000 2.423 277 D HA 0.184 4.880 4.640 0.092 0.000 0.212 277 D C 0.327 176.616 176.300 -0.017 0.000 1.060 277 D CA 0.761 54.747 54.000 -0.023 0.000 0.872 277 D CB 0.967 41.706 40.800 -0.102 0.000 1.012 277 D HN 0.402 nan 8.370 nan 0.000 0.503 278 M N 0.171 119.663 119.600 -0.181 0.000 2.518 278 M HA 0.448 4.983 4.480 0.092 0.000 0.300 278 M C -1.476 174.675 176.300 -0.249 0.000 1.175 278 M CA -0.575 54.670 55.300 -0.090 0.000 0.890 278 M CB 2.928 35.465 32.600 -0.106 0.000 1.710 278 M HN -0.304 nan 8.290 nan 0.000 0.453 279 F N 0.161 120.211 119.950 0.167 0.000 2.626 279 F HA 0.620 5.202 4.527 0.091 0.000 0.311 279 F C -0.733 175.041 175.800 -0.044 0.000 1.088 279 F CA -0.840 57.292 58.000 0.221 0.000 0.949 279 F CB 1.900 41.099 39.000 0.330 0.000 1.322 279 F HN 0.570 nan 8.300 nan 0.000 0.461 280 D N 0.093 120.611 120.400 0.196 0.000 2.661 280 D HA 0.571 5.267 4.640 0.092 0.000 0.228 280 D C -1.727 174.609 176.300 0.061 0.000 1.210 280 D CA -0.375 53.522 54.000 -0.172 0.000 0.826 280 D CB 2.174 42.958 40.800 -0.026 0.000 1.542 280 D HN 0.732 nan 8.370 nan 0.000 0.447 281 C N 1.301 120.619 119.300 0.030 0.000 3.292 281 C HA 0.281 4.796 4.460 0.092 0.000 0.368 281 C C 0.826 175.891 174.990 0.125 0.000 1.141 281 C CA -0.226 58.898 59.018 0.177 0.000 1.194 281 C CB 0.890 28.831 27.740 0.335 0.000 1.533 281 C HN 0.626 nan 8.230 nan 0.000 0.532 282 V N 3.140 123.106 119.914 0.087 0.000 3.541 282 V HA 0.124 4.299 4.120 0.092 0.000 0.267 282 V C 1.679 177.803 176.094 0.049 0.000 1.213 282 V CA 1.405 63.736 62.300 0.051 0.000 1.149 282 V CB -0.619 31.232 31.823 0.047 0.000 0.822 282 V HN 0.854 nan 8.190 nan 0.000 0.462 283 L N 2.174 123.439 121.223 0.070 0.000 1.978 283 L HA -0.061 4.334 4.340 0.092 0.000 0.218 283 L C 0.323 177.250 176.870 0.095 0.000 1.075 283 L CA 3.164 58.066 54.840 0.103 0.000 0.767 283 L CB -1.670 40.483 42.059 0.156 0.000 0.890 283 L HN 0.296 nan 8.230 nan 0.000 0.434 284 P HA -0.182 nan 4.420 nan 0.000 0.216 284 P C 1.505 178.818 177.300 0.022 0.000 1.153 284 P CA 2.737 65.778 63.100 -0.098 0.000 0.858 284 P CB -0.486 30.846 31.700 -0.613 0.000 0.789 285 T N -1.920 112.627 114.554 -0.011 0.000 2.732 285 T HA -0.092 4.314 4.350 0.092 0.000 0.261 285 T C 2.139 176.846 174.700 0.011 0.000 1.040 285 T CA 0.732 62.832 62.100 0.000 0.000 1.145 285 T CB -0.751 68.108 68.868 -0.015 0.000 0.866 285 T HN 0.033 nan 8.240 nan 0.000 0.427 286 R N 1.532 122.045 120.500 0.021 0.000 2.082 286 R HA -0.122 4.273 4.340 0.092 0.000 0.234 286 R C 2.831 179.144 176.300 0.022 0.000 1.136 286 R CA 2.052 58.165 56.100 0.022 0.000 0.935 286 R CB -0.623 29.699 30.300 0.038 0.000 0.842 286 R HN 0.592 nan 8.270 nan 0.000 0.430 287 S N -0.870 114.861 115.700 0.051 0.000 2.500 287 S HA -0.037 4.488 4.470 0.092 0.000 0.239 287 S C 1.879 176.462 174.600 -0.029 0.000 0.989 287 S CA 0.854 59.062 58.200 0.013 0.000 0.951 287 S CB -0.119 63.102 63.200 0.035 0.000 0.759 287 S HN 0.530 nan 8.310 nan 0.000 0.523 288 G N 1.717 110.520 108.800 0.004 0.000 2.395 288 G HA2 -0.078 3.937 3.960 0.092 0.000 0.214 288 G HA3 -0.078 3.937 3.960 0.092 0.000 0.214 288 G C 1.597 176.471 174.900 -0.044 0.000 1.177 288 G CA 0.279 45.371 45.100 -0.013 0.000 0.794 288 G HN 0.489 nan 8.290 nan 0.000 0.532 289 R N 0.626 121.103 120.500 -0.037 0.000 2.120 289 R HA 0.043 4.438 4.340 0.092 0.000 0.234 289 R C 2.208 178.471 176.300 -0.061 0.000 1.123 289 R CA 1.234 57.303 56.100 -0.051 0.000 0.975 289 R CB -0.284 29.993 30.300 -0.038 0.000 0.866 289 R HN 0.377 nan 8.270 nan 0.000 0.446 290 N N -1.254 117.414 118.700 -0.054 0.000 2.494 290 N HA -0.020 4.775 4.740 0.092 0.000 0.182 290 N C 0.564 176.027 175.510 -0.078 0.000 1.076 290 N CA 0.950 53.965 53.050 -0.058 0.000 0.908 290 N CB 0.566 39.026 38.487 -0.044 0.000 0.967 290 N HN 0.442 nan 8.380 nan 0.000 0.449 291 G N 1.343 110.085 108.800 -0.095 0.000 2.163 291 G HA2 -0.248 3.767 3.960 0.092 0.000 0.213 291 G HA3 -0.248 3.767 3.960 0.092 0.000 0.213 291 G C -0.098 174.718 174.900 -0.141 0.000 0.991 291 G CA -0.282 44.750 45.100 -0.113 0.000 0.653 291 G HN 0.422 nan 8.290 nan 0.000 0.518 292 Q N 0.442 120.141 119.800 -0.169 0.000 2.314 292 Q HA 0.712 5.107 4.340 0.092 0.000 0.259 292 Q C -0.104 175.679 176.000 -0.362 0.000 0.951 292 Q CA 0.017 55.657 55.803 -0.271 0.000 0.909 292 Q CB 1.183 29.738 28.738 -0.304 0.000 1.236 292 Q HN 0.858 nan 8.270 nan 0.000 0.444 293 A N 4.234 126.825 122.820 -0.381 0.000 2.330 293 A HA 0.641 5.017 4.320 0.092 0.000 0.327 293 A C -1.299 176.024 177.584 -0.435 0.000 1.155 293 A CA -0.592 51.270 52.037 -0.292 0.000 0.803 293 A CB 0.564 19.424 19.000 -0.233 0.000 1.208 293 A HN 0.737 nan 8.150 nan 0.000 0.477 294 F N 1.439 121.275 119.950 -0.190 0.000 2.384 294 F HA 0.567 5.147 4.527 0.088 0.000 0.338 294 F C 1.296 176.616 175.800 -0.800 0.000 1.103 294 F CA 0.606 58.264 58.000 -0.570 0.000 1.157 294 F CB 1.966 40.444 39.000 -0.870 0.000 1.167 294 F HN 0.675 nan 8.300 nan 0.000 0.529 295 T N -1.662 112.552 114.554 -0.567 0.000 2.841 295 T HA 0.252 4.657 4.350 0.092 0.000 0.296 295 T C 0.014 174.628 174.700 -0.143 0.000 1.166 295 T CA -0.908 60.971 62.100 -0.368 0.000 1.007 295 T CB 0.681 69.474 68.868 -0.125 0.000 1.253 295 T HN 0.575 nan 8.240 nan 0.000 0.511 296 W N 0.344 121.862 121.300 0.363 0.000 2.611 296 W HA 0.158 4.872 4.660 0.091 0.000 0.251 296 W C 0.913 177.514 176.519 0.137 0.000 1.265 296 W CA 0.022 57.597 57.345 0.384 0.000 1.295 296 W CB 0.144 29.788 29.460 0.308 0.000 1.129 296 W HN 0.624 nan 8.180 nan 0.000 0.630 297 D N -0.275 120.210 120.400 0.143 0.000 2.525 297 D HA 0.293 4.988 4.640 0.092 0.000 0.229 297 D C 1.017 177.141 176.300 -0.292 0.000 1.202 297 D CA 0.678 54.654 54.000 -0.041 0.000 0.828 297 D CB 0.142 40.948 40.800 0.009 0.000 1.008 297 D HN 0.092 nan 8.370 nan 0.000 0.493 298 G N 2.067 110.487 108.800 -0.634 0.000 2.712 298 G HA2 -0.171 3.844 3.960 0.092 0.000 0.683 298 G HA3 -0.171 3.844 3.960 0.092 0.000 0.683 298 G C -3.067 171.507 174.900 -0.544 0.000 1.320 298 G CA -1.197 43.251 45.100 -1.087 0.000 0.847 298 G HN -0.055 nan 8.290 nan 0.000 0.553 299 P HA 0.640 nan 4.420 nan 0.000 0.276 299 P C 0.124 177.270 177.300 -0.257 0.000 1.244 299 P CA -0.481 62.401 63.100 -0.364 0.000 0.801 299 P CB 0.786 32.242 31.700 -0.405 0.000 1.006 300 I N -2.038 118.379 120.570 -0.256 0.000 2.730 300 I HA 0.590 4.815 4.170 0.092 0.000 0.298 300 I C -0.879 175.152 176.117 -0.144 0.000 1.089 300 I CA -1.046 60.181 61.300 -0.122 0.000 1.041 300 I CB 2.499 40.413 38.000 -0.144 0.000 1.235 300 I HN 0.054 nan 8.210 nan 0.000 0.423 301 N N 4.072 122.781 118.700 0.015 0.000 2.485 301 N HA 0.231 5.026 4.740 0.092 0.000 0.243 301 N C 0.386 175.950 175.510 0.090 0.000 0.987 301 N CA -0.376 52.669 53.050 -0.008 0.000 0.940 301 N CB 1.560 40.057 38.487 0.018 0.000 1.122 301 N HN 0.868 nan 8.380 nan 0.000 0.509 302 I N 4.333 124.842 120.570 -0.102 0.000 2.530 302 I HA -0.154 4.071 4.170 0.092 0.000 0.257 302 I C 2.009 178.264 176.117 0.230 0.000 1.179 302 I CA 1.152 62.389 61.300 -0.106 0.000 1.440 302 I CB 0.069 37.944 38.000 -0.208 0.000 1.087 302 I HN 0.508 nan 8.210 nan 0.000 0.440 303 R N 0.176 120.740 120.500 0.106 0.000 2.189 303 R HA -0.065 4.330 4.340 0.092 0.000 0.218 303 R C 0.980 177.398 176.300 0.196 0.000 1.074 303 R CA 0.102 56.207 56.100 0.008 0.000 0.991 303 R CB -0.635 29.632 30.300 -0.054 0.000 0.883 303 R HN 0.390 nan 8.270 nan 0.000 0.457 304 N N 1.353 120.240 118.700 0.312 0.000 2.411 304 N HA -0.085 4.710 4.740 0.092 0.000 0.261 304 N C 0.804 176.447 175.510 0.222 0.000 1.248 304 N CA 0.374 53.550 53.050 0.210 0.000 0.885 304 N CB 1.130 39.681 38.487 0.107 0.000 1.062 304 N HN 0.115 nan 8.380 nan 0.000 0.471 305 A N 5.028 127.924 122.820 0.127 0.000 2.042 305 A HA -0.234 4.141 4.320 0.092 0.000 0.222 305 A C 1.971 179.468 177.584 -0.145 0.000 1.167 305 A CA 1.796 53.868 52.037 0.058 0.000 0.649 305 A CB -0.413 18.600 19.000 0.022 0.000 0.809 305 A HN 0.916 nan 8.150 nan 0.000 0.457 306 R N -2.031 118.297 120.500 -0.285 0.000 2.328 306 R HA 0.029 4.424 4.340 0.092 0.000 0.207 306 R C 0.410 176.406 176.300 -0.505 0.000 1.056 306 R CA 1.203 57.050 56.100 -0.421 0.000 1.016 306 R CB -0.428 29.545 30.300 -0.544 0.000 0.872 306 R HN 0.401 nan 8.270 nan 0.000 0.471 307 F N 1.115 120.952 119.950 -0.188 0.000 2.695 307 F HA 0.208 4.793 4.527 0.096 0.000 0.303 307 F C 2.051 177.563 175.800 -0.480 0.000 1.091 307 F CA -0.091 57.770 58.000 -0.230 0.000 1.300 307 F CB 0.562 39.509 39.000 -0.089 0.000 1.071 307 F HN 0.099 nan 8.300 nan 0.000 0.578 308 S N 0.012 115.374 115.700 -0.562 0.000 2.419 308 S HA -0.184 4.341 4.470 0.092 0.000 0.235 308 S C 1.105 175.613 174.600 -0.153 0.000 1.019 308 S CA 1.514 59.385 58.200 -0.547 0.000 0.982 308 S CB -0.332 62.692 63.200 -0.294 0.000 0.789 308 S HN 0.561 nan 8.310 nan 0.000 0.490 309 E N 0.359 120.508 120.200 -0.085 0.000 2.876 309 E HA 0.202 4.607 4.350 0.092 0.000 0.208 309 E C -1.167 175.442 176.600 0.014 0.000 0.981 309 E CA -0.284 56.106 56.400 -0.017 0.000 1.174 309 E CB 0.435 30.123 29.700 -0.021 0.000 1.047 309 E HN 0.294 nan 8.360 nan 0.000 0.477 310 D N 1.582 122.007 120.400 0.042 0.000 2.336 310 D HA 0.042 4.737 4.640 0.092 0.000 0.249 310 D C 0.823 177.175 176.300 0.086 0.000 1.213 310 D CA -0.172 53.879 54.000 0.086 0.000 0.870 310 D CB 0.992 41.909 40.800 0.195 0.000 1.076 310 D HN 0.059 nan 8.370 nan 0.000 0.483 311 L N 3.153 124.416 121.223 0.066 0.000 2.492 311 L HA 0.063 4.458 4.340 0.092 0.000 0.223 311 L C 1.117 178.025 176.870 0.063 0.000 1.132 311 L CA 0.742 55.620 54.840 0.063 0.000 0.850 311 L CB -0.631 41.453 42.059 0.043 0.000 0.966 311 L HN 0.261 nan 8.230 nan 0.000 0.454 312 K N 1.245 121.684 120.400 0.065 0.000 2.219 312 K HA 0.157 4.532 4.320 0.092 0.000 0.258 312 K C -2.064 174.566 176.600 0.050 0.000 1.008 312 K CA -1.510 54.812 56.287 0.058 0.000 0.928 312 K CB 0.178 32.715 32.500 0.063 0.000 0.983 312 K HN -0.043 nan 8.250 nan 0.000 0.484 313 P HA -0.024 nan 4.420 nan 0.000 0.274 313 P C 0.656 177.929 177.300 -0.044 0.000 1.256 313 P CA -0.439 62.680 63.100 0.031 0.000 0.795 313 P CB 0.543 32.279 31.700 0.059 0.000 1.038 314 L N 0.117 121.254 121.223 -0.142 0.000 2.051 314 L HA -0.134 4.262 4.340 0.092 0.000 0.214 314 L C 0.975 177.703 176.870 -0.237 0.000 1.076 314 L CA 2.064 56.706 54.840 -0.330 0.000 0.758 314 L CB -1.560 40.077 42.059 -0.704 0.000 0.890 314 L HN 0.591 nan 8.230 nan 0.000 0.433 315 D N -3.370 116.974 120.400 -0.095 0.000 2.964 315 D HA 0.177 4.873 4.640 0.092 0.000 0.234 315 D C 0.841 177.234 176.300 0.155 0.000 1.223 315 D CA 0.357 54.406 54.000 0.080 0.000 0.889 315 D CB 1.422 42.352 40.800 0.216 0.000 1.609 315 D HN -0.010 nan 8.370 nan 0.000 0.523 316 S N 2.370 118.173 115.700 0.171 0.000 2.507 316 S HA -0.070 4.455 4.470 0.092 0.000 0.235 316 S C 0.925 175.642 174.600 0.194 0.000 0.988 316 S CA 0.658 58.954 58.200 0.160 0.000 0.944 316 S CB -0.054 63.225 63.200 0.133 0.000 0.762 316 S HN 0.637 nan 8.310 nan 0.000 0.526 317 E N -0.485 119.889 120.200 0.290 0.000 2.514 317 E HA 0.211 4.617 4.350 0.092 0.000 0.215 317 E C 0.129 176.931 176.600 0.337 0.000 0.946 317 E CA -0.331 56.238 56.400 0.283 0.000 1.038 317 E CB 0.707 30.565 29.700 0.263 0.000 1.069 317 E HN 0.482 nan 8.360 nan 0.000 0.503 318 C N 2.598 122.124 119.300 0.377 0.000 2.648 318 C HA 0.035 4.551 4.460 0.092 0.000 0.419 318 C C 1.399 176.520 174.990 0.218 0.000 1.352 318 C CA -0.041 59.161 59.018 0.308 0.000 1.816 318 C CB -0.500 27.464 27.740 0.374 0.000 2.598 318 C HN 0.508 nan 8.230 nan 0.000 0.598 319 H N 3.088 122.293 119.070 0.226 0.000 2.519 319 H HA 0.285 4.893 4.556 0.087 0.000 0.289 319 H C 0.766 176.187 175.328 0.156 0.000 1.040 319 H CA -0.102 56.043 56.048 0.161 0.000 1.165 319 H CB -1.436 28.398 29.762 0.121 0.000 1.462 319 H HN 0.785 nan 8.280 nan 0.000 0.555 320 C N -0.734 118.681 119.300 0.193 0.000 2.656 320 C HA 0.711 5.226 4.460 0.092 0.000 0.391 320 C C 2.228 177.359 174.990 0.236 0.000 1.300 320 C CA -0.096 59.060 59.018 0.230 0.000 2.302 320 C CB 0.335 28.197 27.740 0.202 0.000 2.655 320 C HN 0.665 nan 8.230 nan 0.000 0.656 321 A N 2.315 125.271 122.820 0.228 0.000 1.986 321 A HA -0.056 4.319 4.320 0.092 0.000 0.220 321 A C 2.054 179.805 177.584 0.280 0.000 1.171 321 A CA 2.313 54.477 52.037 0.211 0.000 0.640 321 A CB -0.886 18.248 19.000 0.225 0.000 0.811 321 A HN 1.053 nan 8.150 nan 0.000 0.451 322 V N -1.122 119.015 119.914 0.372 0.000 2.307 322 V HA -0.289 3.886 4.120 0.092 0.000 0.245 322 V C 2.492 178.804 176.094 0.364 0.000 1.045 322 V CA 2.023 64.633 62.300 0.516 0.000 1.024 322 V CB -1.066 30.985 31.823 0.379 0.000 0.651 322 V HN 0.689 nan 8.190 nan 0.000 0.449 323 C N -0.157 119.292 119.300 0.247 0.000 2.456 323 C HA -0.043 4.472 4.460 0.092 0.000 0.279 323 C C 2.610 177.668 174.990 0.114 0.000 1.427 323 C CA 0.219 59.337 59.018 0.167 0.000 1.778 323 C CB -1.057 26.788 27.740 0.176 0.000 1.842 323 C HN 0.570 nan 8.230 nan 0.000 0.531 324 Q N 0.566 120.422 119.800 0.093 0.000 2.354 324 Q HA 0.046 4.441 4.340 0.092 0.000 0.203 324 Q C 1.681 177.618 176.000 -0.104 0.000 0.933 324 Q CA 0.938 56.753 55.803 0.019 0.000 0.901 324 Q CB 0.024 28.780 28.738 0.031 0.000 1.007 324 Q HN 0.680 nan 8.270 nan 0.000 0.495 325 K N -1.645 118.631 120.400 -0.207 0.000 2.435 325 K HA 0.124 4.499 4.320 0.092 0.000 0.199 325 K C 0.135 176.327 176.600 -0.681 0.000 1.153 325 K CA 0.058 55.978 56.287 -0.613 0.000 0.974 325 K CB 1.182 32.946 32.500 -1.226 0.000 0.997 325 K HN -0.013 nan 8.250 nan 0.000 0.547 326 W N 1.587 122.927 121.300 0.068 0.000 2.864 326 W HA 0.318 5.004 4.660 0.045 0.000 0.343 326 W C 0.103 176.674 176.519 0.085 0.000 1.109 326 W CA -0.986 56.415 57.345 0.094 0.000 1.192 326 W CB 1.502 31.083 29.460 0.201 0.000 1.426 326 W HN -0.149 nan 8.180 nan 0.000 0.529 327 S N 0.626 116.527 115.700 0.335 0.000 2.672 327 S HA 0.426 4.951 4.470 0.092 0.000 0.276 327 S C 0.962 175.679 174.600 0.195 0.000 1.207 327 S CA -0.588 57.737 58.200 0.208 0.000 1.002 327 S CB 2.172 65.473 63.200 0.167 0.000 0.998 327 S HN 0.488 nan 8.310 nan 0.000 0.542 328 R N 0.762 121.319 120.500 0.094 0.000 2.091 328 R HA -0.118 4.278 4.340 0.092 0.000 0.238 328 R C 2.586 178.961 176.300 0.125 0.000 1.136 328 R CA 1.547 57.661 56.100 0.024 0.000 0.959 328 R CB -1.105 29.173 30.300 -0.035 0.000 0.856 328 R HN 0.837 nan 8.270 nan 0.000 0.437 329 A N 0.558 123.472 122.820 0.156 0.000 1.892 329 A HA -0.260 4.115 4.320 0.092 0.000 0.218 329 A C 2.021 179.780 177.584 0.293 0.000 1.188 329 A CA 1.583 53.724 52.037 0.173 0.000 0.631 329 A CB -0.817 18.261 19.000 0.130 0.000 0.822 329 A HN 0.461 nan 8.150 nan 0.000 0.447 330 Y N 0.352 120.753 120.300 0.169 0.000 2.133 330 Y HA -0.138 4.462 4.550 0.083 0.000 0.287 330 Y C 2.043 178.047 175.900 0.174 0.000 1.134 330 Y CA 1.536 59.757 58.100 0.202 0.000 1.133 330 Y CB -0.448 38.141 38.460 0.216 0.000 0.987 330 Y HN 0.262 nan 8.280 nan 0.000 0.502 331 I N -0.433 120.155 120.570 0.029 0.000 2.286 331 I HA -0.338 3.888 4.170 0.092 0.000 0.248 331 I C 2.459 178.516 176.117 -0.101 0.000 1.115 331 I CA 1.825 63.033 61.300 -0.153 0.000 1.392 331 I CB -0.606 37.345 38.000 -0.082 0.000 1.065 331 I HN 0.336 nan 8.210 nan 0.000 0.418 332 H N 0.293 119.327 119.070 -0.059 0.000 2.319 332 H HA -0.308 4.303 4.556 0.091 0.000 0.299 332 H C 2.402 177.719 175.328 -0.019 0.000 1.092 332 H CA 2.453 58.494 56.048 -0.012 0.000 1.302 332 H CB -0.193 29.625 29.762 0.093 0.000 1.373 332 H HN 0.430 nan 8.280 nan 0.000 0.497 333 H N -0.298 118.796 119.070 0.040 0.000 2.290 333 H HA -0.122 4.488 4.556 0.091 0.000 0.298 333 H C 2.032 177.253 175.328 -0.178 0.000 1.087 333 H CA 1.975 58.000 56.048 -0.038 0.000 1.291 333 H CB -0.549 29.244 29.762 0.050 0.000 1.369 333 H HN 0.355 nan 8.280 nan 0.000 0.492 334 L N 0.326 121.170 121.223 -0.632 0.000 2.012 334 L HA -0.177 4.218 4.340 0.092 0.000 0.210 334 L C 2.498 179.110 176.870 -0.431 0.000 1.073 334 L CA 1.348 55.792 54.840 -0.659 0.000 0.748 334 L CB -0.900 40.783 42.059 -0.626 0.000 0.891 334 L HN 0.449 nan 8.230 nan 0.000 0.431 335 I N -0.791 119.580 120.570 -0.332 0.000 2.252 335 I HA -0.259 3.966 4.170 0.092 0.000 0.245 335 I C 2.580 178.552 176.117 -0.241 0.000 1.102 335 I CA 1.210 62.360 61.300 -0.250 0.000 1.385 335 I CB -0.926 36.949 38.000 -0.208 0.000 1.064 335 I HN 0.330 nan 8.210 nan 0.000 0.414 336 R N 0.669 120.998 120.500 -0.286 0.000 2.115 336 R HA -0.050 4.345 4.340 0.092 0.000 0.230 336 R C 2.097 178.283 176.300 -0.190 0.000 1.111 336 R CA 1.284 57.244 56.100 -0.234 0.000 0.976 336 R CB -0.246 29.892 30.300 -0.270 0.000 0.870 336 R HN 0.323 nan 8.270 nan 0.000 0.445 337 A N 0.138 122.804 122.820 -0.257 0.000 2.208 337 A HA 0.189 4.564 4.320 0.092 0.000 0.209 337 A C 1.369 178.849 177.584 -0.173 0.000 1.161 337 A CA 0.669 52.578 52.037 -0.213 0.000 0.782 337 A CB -0.130 18.668 19.000 -0.336 0.000 0.816 337 A HN 0.417 nan 8.150 nan 0.000 0.477 338 G N -0.226 108.466 108.800 -0.180 0.000 2.198 338 G HA2 -0.218 3.797 3.960 0.092 0.000 0.260 338 G HA3 -0.218 3.797 3.960 0.092 0.000 0.260 338 G C -0.213 174.602 174.900 -0.142 0.000 1.025 338 G CA 0.308 45.325 45.100 -0.139 0.000 0.769 338 G HN 0.475 nan 8.290 nan 0.000 0.507 339 E N -0.603 119.481 120.200 -0.193 0.000 2.338 339 E HA 0.333 4.738 4.350 0.092 0.000 0.272 339 E C 1.874 178.380 176.600 -0.157 0.000 1.029 339 E CA -0.593 55.702 56.400 -0.176 0.000 0.872 339 E CB 0.695 30.254 29.700 -0.236 0.000 1.015 339 E HN 0.308 nan 8.360 nan 0.000 0.417 340 I N 2.356 122.857 120.570 -0.115 0.000 2.194 340 I HA -0.322 3.903 4.170 0.092 0.000 0.246 340 I C 2.228 178.272 176.117 -0.122 0.000 1.093 340 I CA 0.785 62.025 61.300 -0.100 0.000 1.355 340 I CB -0.199 37.759 38.000 -0.069 0.000 1.046 340 I HN 0.425 nan 8.210 nan 0.000 0.413 341 L N 1.269 122.406 121.223 -0.142 0.000 2.129 341 L HA -0.154 4.241 4.340 0.092 0.000 0.212 341 L C 2.289 179.018 176.870 -0.234 0.000 1.087 341 L CA 2.134 56.865 54.840 -0.183 0.000 0.757 341 L CB -1.200 40.744 42.059 -0.192 0.000 0.896 341 L HN 0.217 nan 8.230 nan 0.000 0.434 342 G N -1.219 107.432 108.800 -0.248 0.000 2.446 342 G HA2 -0.269 3.746 3.960 0.092 0.000 0.217 342 G HA3 -0.269 3.746 3.960 0.092 0.000 0.217 342 G C 1.598 176.393 174.900 -0.174 0.000 1.168 342 G CA 0.813 45.762 45.100 -0.252 0.000 0.771 342 G HN 0.623 nan 8.290 nan 0.000 0.551 343 A N 0.429 123.167 122.820 -0.137 0.000 1.930 343 A HA 0.097 4.472 4.320 0.092 0.000 0.217 343 A C 2.473 180.011 177.584 -0.077 0.000 1.175 343 A CA 1.710 53.690 52.037 -0.094 0.000 0.627 343 A CB -0.328 18.626 19.000 -0.078 0.000 0.815 343 A HN 0.387 nan 8.150 nan 0.000 0.443 344 M N -1.193 118.353 119.600 -0.090 0.000 2.067 344 M HA -0.141 4.394 4.480 0.092 0.000 0.260 344 M C 2.020 178.283 176.300 -0.062 0.000 1.069 344 M CA 1.325 56.583 55.300 -0.071 0.000 1.117 344 M CB -0.440 32.107 32.600 -0.089 0.000 1.334 344 M HN 0.333 nan 8.290 nan 0.000 0.407 345 L N -0.298 120.855 121.223 -0.117 0.000 2.027 345 L HA -0.136 4.259 4.340 0.092 0.000 0.206 345 L C 2.475 179.347 176.870 0.003 0.000 1.074 345 L CA 1.722 56.506 54.840 -0.092 0.000 0.745 345 L CB -0.810 41.115 42.059 -0.223 0.000 0.898 345 L HN 0.324 nan 8.230 nan 0.000 0.433 346 M N -1.254 118.329 119.600 -0.030 0.000 2.086 346 M HA -0.166 4.369 4.480 0.092 0.000 0.261 346 M C 2.217 178.560 176.300 0.072 0.000 1.067 346 M CA 1.769 57.079 55.300 0.016 0.000 1.116 346 M CB -1.439 31.134 32.600 -0.044 0.000 1.348 346 M HN 0.250 nan 8.290 nan 0.000 0.407 347 T N -0.102 114.472 114.554 0.032 0.000 2.708 347 T HA -0.184 4.222 4.350 0.092 0.000 0.266 347 T C 1.758 176.494 174.700 0.060 0.000 1.037 347 T CA 1.664 63.786 62.100 0.037 0.000 1.146 347 T CB -0.237 68.635 68.868 0.008 0.000 0.865 347 T HN 0.473 nan 8.240 nan 0.000 0.435 348 E N 0.199 120.443 120.200 0.073 0.000 2.058 348 E HA -0.274 4.131 4.350 0.092 0.000 0.194 348 E C 2.106 178.783 176.600 0.128 0.000 0.997 348 E CA 1.542 58.002 56.400 0.100 0.000 0.801 348 E CB -0.142 29.628 29.700 0.116 0.000 0.746 348 E HN 0.703 nan 8.360 nan 0.000 0.450 349 H N 0.422 119.549 119.070 0.095 0.000 2.321 349 H HA -0.049 4.559 4.556 0.087 0.000 0.300 349 H C 1.769 177.190 175.328 0.156 0.000 1.087 349 H CA 2.456 58.575 56.048 0.117 0.000 1.319 349 H CB -0.325 29.489 29.762 0.087 0.000 1.379 349 H HN 0.215 nan 8.280 nan 0.000 0.501 350 N N -0.348 118.321 118.700 -0.052 0.000 2.104 350 N HA -0.142 4.653 4.740 0.092 0.000 0.190 350 N C 1.893 177.425 175.510 0.036 0.000 1.024 350 N CA 1.403 54.467 53.050 0.024 0.000 0.853 350 N CB -0.022 38.585 38.487 0.201 0.000 1.008 350 N HN 0.352 nan 8.380 nan 0.000 0.424 351 I N 0.956 121.530 120.570 0.007 0.000 2.315 351 I HA -0.207 4.018 4.170 0.092 0.000 0.248 351 I C 2.469 178.616 176.117 0.050 0.000 1.117 351 I CA 0.507 61.818 61.300 0.019 0.000 1.404 351 I CB -0.315 37.714 38.000 0.049 0.000 1.071 351 I HN 0.162 nan 8.210 nan 0.000 0.419 352 A N 0.858 123.693 122.820 0.024 0.000 1.883 352 A HA -0.282 4.093 4.320 0.092 0.000 0.217 352 A C 2.239 179.784 177.584 -0.064 0.000 1.186 352 A CA 1.584 53.625 52.037 0.006 0.000 0.624 352 A CB -1.031 17.983 19.000 0.023 0.000 0.822 352 A HN 0.457 nan 8.150 nan 0.000 0.444 353 F N -0.915 118.868 119.950 -0.279 0.000 2.102 353 F HA -0.200 4.380 4.527 0.088 0.000 0.298 353 F C 2.127 177.752 175.800 -0.291 0.000 1.105 353 F CA 1.854 59.648 58.000 -0.343 0.000 1.239 353 F CB -0.406 38.302 39.000 -0.487 0.000 0.991 353 F HN 0.291 nan 8.300 nan 0.000 0.474 354 Y N 0.873 120.979 120.300 -0.323 0.000 2.165 354 Y HA -0.267 4.338 4.550 0.091 0.000 0.286 354 Y C 2.635 178.304 175.900 -0.384 0.000 1.155 354 Y CA 1.901 59.693 58.100 -0.514 0.000 1.164 354 Y CB -0.808 37.187 38.460 -0.776 0.000 0.978 354 Y HN 0.138 nan 8.280 nan 0.000 0.513 355 Q N -0.022 119.747 119.800 -0.052 0.000 2.119 355 Q HA -0.205 4.190 4.340 0.092 0.000 0.201 355 Q C 2.129 178.098 176.000 -0.052 0.000 0.972 355 Q CA 1.419 57.226 55.803 0.007 0.000 0.847 355 Q CB -0.463 28.328 28.738 0.087 0.000 0.903 355 Q HN 0.632 nan 8.270 nan 0.000 0.433 356 Q N 0.146 119.875 119.800 -0.118 0.000 2.119 356 Q HA -0.119 4.276 4.340 0.092 0.000 0.201 356 Q C 2.124 178.090 176.000 -0.057 0.000 0.972 356 Q CA 0.822 56.593 55.803 -0.054 0.000 0.847 356 Q CB -0.119 28.584 28.738 -0.057 0.000 0.903 356 Q HN 0.201 nan 8.270 nan 0.000 0.433 357 L N 0.044 121.122 121.223 -0.241 0.000 2.046 357 L HA -0.176 4.219 4.340 0.092 0.000 0.208 357 L C 1.975 178.715 176.870 -0.215 0.000 1.077 357 L CA 1.600 56.319 54.840 -0.201 0.000 0.747 357 L CB -0.217 41.482 42.059 -0.600 0.000 0.896 357 L HN 0.211 nan 8.230 nan 0.000 0.432 358 M N -1.072 118.410 119.600 -0.197 0.000 2.175 358 M HA -0.145 4.390 4.480 0.092 0.000 0.264 358 M C 2.307 178.535 176.300 -0.119 0.000 1.063 358 M CA 1.423 56.647 55.300 -0.127 0.000 1.119 358 M CB -1.345 31.244 32.600 -0.017 0.000 1.377 358 M HN 0.387 nan 8.290 nan 0.000 0.415 359 Q N 1.004 120.749 119.800 -0.093 0.000 2.119 359 Q HA -0.076 4.319 4.340 0.092 0.000 0.201 359 Q C 1.880 177.778 176.000 -0.170 0.000 0.972 359 Q CA 1.712 57.466 55.803 -0.083 0.000 0.847 359 Q CB -0.058 28.670 28.738 -0.016 0.000 0.903 359 Q HN 0.437 nan 8.270 nan 0.000 0.433 360 K N -0.317 119.936 120.400 -0.246 0.000 2.057 360 K HA -0.069 4.306 4.320 0.092 0.000 0.206 360 K C 2.063 178.238 176.600 -0.709 0.000 1.050 360 K CA 1.397 57.401 56.287 -0.473 0.000 0.935 360 K CB -0.147 32.042 32.500 -0.518 0.000 0.715 360 K HN 0.269 nan 8.250 nan 0.000 0.439 361 I N 0.800 121.027 120.570 -0.572 0.000 2.142 361 I HA -0.292 3.934 4.170 0.092 0.000 0.240 361 I C 2.402 178.327 176.117 -0.319 0.000 1.078 361 I CA 1.306 62.360 61.300 -0.411 0.000 1.343 361 I CB -0.277 37.591 38.000 -0.219 0.000 1.046 361 I HN 0.141 nan 8.210 nan 0.000 0.405 362 R N 0.650 121.008 120.500 -0.236 0.000 2.091 362 R HA -0.185 4.211 4.340 0.092 0.000 0.238 362 R C 1.910 178.119 176.300 -0.152 0.000 1.136 362 R CA 1.687 57.684 56.100 -0.171 0.000 0.959 362 R CB -0.447 29.791 30.300 -0.105 0.000 0.856 362 R HN 0.412 nan 8.270 nan 0.000 0.437 363 D N 0.129 120.433 120.400 -0.160 0.000 2.117 363 D HA -0.106 4.590 4.640 0.092 0.000 0.198 363 D C 2.078 178.314 176.300 -0.106 0.000 0.982 363 D CA 1.797 55.723 54.000 -0.123 0.000 0.828 363 D CB -0.195 40.530 40.800 -0.124 0.000 0.967 363 D HN 0.222 nan 8.370 nan 0.000 0.464 364 S N 0.311 115.928 115.700 -0.139 0.000 2.402 364 S HA -0.079 4.446 4.470 0.092 0.000 0.229 364 S C 2.264 176.887 174.600 0.038 0.000 1.021 364 S CA 0.439 58.624 58.200 -0.025 0.000 0.974 364 S CB -0.527 62.686 63.200 0.022 0.000 0.800 364 S HN 0.229 nan 8.310 nan 0.000 0.484 365 I N 2.000 122.545 120.570 -0.042 0.000 2.252 365 I HA -0.129 4.096 4.170 0.092 0.000 0.245 365 I C 2.597 178.689 176.117 -0.042 0.000 1.102 365 I CA 1.209 62.471 61.300 -0.063 0.000 1.385 365 I CB -0.530 37.338 38.000 -0.220 0.000 1.064 365 I HN 0.284 nan 8.210 nan 0.000 0.414 366 S N 0.279 115.943 115.700 -0.060 0.000 2.399 366 S HA -0.186 4.340 4.470 0.092 0.000 0.231 366 S C 1.651 176.236 174.600 -0.026 0.000 1.022 366 S CA 1.270 59.442 58.200 -0.047 0.000 0.983 366 S CB -0.303 62.864 63.200 -0.054 0.000 0.803 366 S HN 0.499 nan 8.310 nan 0.000 0.480 367 E N 0.045 120.236 120.200 -0.015 0.000 2.479 367 E HA 0.242 4.647 4.350 0.092 0.000 0.193 367 E C 1.042 177.654 176.600 0.020 0.000 1.049 367 E CA 0.170 56.570 56.400 -0.000 0.000 0.870 367 E CB 0.161 29.859 29.700 -0.003 0.000 0.944 367 E HN 0.495 nan 8.360 nan 0.000 0.492 368 G N 2.844 111.664 108.800 0.034 0.000 2.198 368 G HA2 -0.336 3.679 3.960 0.092 0.000 0.257 368 G HA3 -0.336 3.679 3.960 0.092 0.000 0.257 368 G C 0.500 175.445 174.900 0.076 0.000 1.042 368 G CA 0.658 45.790 45.100 0.053 0.000 0.791 368 G HN 0.415 nan 8.290 nan 0.000 0.502 369 R N -1.654 118.907 120.500 0.102 0.000 2.642 369 R HA 0.477 4.872 4.340 0.092 0.000 0.435 369 R C 1.265 177.675 176.300 0.184 0.000 1.046 369 R CA -0.178 55.989 56.100 0.111 0.000 1.103 369 R CB -0.225 30.122 30.300 0.078 0.000 1.425 369 R HN 0.237 nan 8.270 nan 0.000 0.586 370 F N 1.708 121.693 119.950 0.060 0.000 2.146 370 F HA -0.080 4.502 4.527 0.091 0.000 0.298 370 F C 2.312 178.203 175.800 0.151 0.000 1.096 370 F CA 1.750 59.814 58.000 0.106 0.000 1.275 370 F CB -0.188 38.842 39.000 0.051 0.000 1.008 370 F HN 0.185 nan 8.300 nan 0.000 0.480 371 S N -0.299 115.373 115.700 -0.046 0.000 2.374 371 S HA -0.324 4.201 4.470 0.092 0.000 0.227 371 S C 2.120 176.638 174.600 -0.137 0.000 1.037 371 S CA 1.853 59.961 58.200 -0.155 0.000 1.024 371 S CB -0.545 62.643 63.200 -0.021 0.000 0.861 371 S HN 0.584 nan 8.310 nan 0.000 0.456 372 Q N -0.080 119.698 119.800 -0.037 0.000 2.123 372 Q HA 0.030 4.425 4.340 0.092 0.000 0.199 372 Q C 1.738 177.721 176.000 -0.028 0.000 0.966 372 Q CA 1.663 57.453 55.803 -0.020 0.000 0.845 372 Q CB -0.740 28.011 28.738 0.021 0.000 0.907 372 Q HN 0.687 nan 8.270 nan 0.000 0.439 373 F N 0.294 120.180 119.950 -0.107 0.000 2.102 373 F HA -0.135 4.447 4.527 0.091 0.000 0.298 373 F C 1.856 177.595 175.800 -0.102 0.000 1.105 373 F CA 1.722 59.672 58.000 -0.083 0.000 1.239 373 F CB -0.700 38.278 39.000 -0.037 0.000 0.991 373 F HN 0.106 nan 8.300 nan 0.000 0.474 374 A N 0.027 122.606 122.820 -0.401 0.000 1.908 374 A HA -0.258 4.117 4.320 0.092 0.000 0.218 374 A C 2.309 179.762 177.584 -0.219 0.000 1.181 374 A CA 1.855 53.639 52.037 -0.421 0.000 0.627 374 A CB -1.093 17.582 19.000 -0.542 0.000 0.818 374 A HN 0.629 nan 8.150 nan 0.000 0.445 375 Q N -0.634 119.059 119.800 -0.178 0.000 2.050 375 Q HA -0.212 4.184 4.340 0.092 0.000 0.202 375 Q C 1.347 177.289 176.000 -0.097 0.000 0.980 375 Q CA 1.769 57.517 55.803 -0.091 0.000 0.840 375 Q CB -0.159 28.538 28.738 -0.068 0.000 0.898 375 Q HN 0.630 nan 8.270 nan 0.000 0.424 376 D N -0.100 120.215 120.400 -0.141 0.000 2.144 376 D HA -0.150 4.546 4.640 0.092 0.000 0.200 376 D C 1.557 177.752 176.300 -0.174 0.000 0.978 376 D CA 0.702 54.623 54.000 -0.132 0.000 0.833 376 D CB -0.407 40.322 40.800 -0.117 0.000 0.961 376 D HN 0.228 nan 8.370 nan 0.000 0.470 377 F N 2.211 121.892 119.950 -0.448 0.000 2.046 377 F HA -0.173 4.409 4.527 0.091 0.000 0.297 377 F C 2.314 177.995 175.800 -0.200 0.000 1.123 377 F CA 1.570 59.316 58.000 -0.424 0.000 1.199 377 F CB -0.154 38.394 39.000 -0.753 0.000 0.972 377 F HN -0.227 nan 8.300 nan 0.000 0.474 378 R N 0.295 120.624 120.500 -0.286 0.000 2.091 378 R HA -0.152 4.243 4.340 0.092 0.000 0.238 378 R C 2.477 178.722 176.300 -0.092 0.000 1.136 378 R CA 1.358 57.339 56.100 -0.198 0.000 0.959 378 R CB -0.994 29.406 30.300 0.166 0.000 0.856 378 R HN 0.447 nan 8.270 nan 0.000 0.437 379 A N 1.011 123.794 122.820 -0.060 0.000 1.940 379 A HA -0.207 4.169 4.320 0.092 0.000 0.219 379 A C 2.141 179.698 177.584 -0.045 0.000 1.176 379 A CA 1.533 53.562 52.037 -0.013 0.000 0.631 379 A CB -0.407 18.581 19.000 -0.020 0.000 0.814 379 A HN 0.255 nan 8.150 nan 0.000 0.446 380 R N -2.630 117.800 120.500 -0.117 0.000 2.066 380 R HA -0.060 4.335 4.340 0.092 0.000 0.224 380 R C 2.073 178.287 176.300 -0.143 0.000 1.122 380 R CA 1.189 57.235 56.100 -0.090 0.000 0.974 380 R CB -0.457 29.816 30.300 -0.045 0.000 0.871 380 R HN 0.511 nan 8.270 nan 0.000 0.435 381 Y N 0.140 120.125 120.300 -0.525 0.000 2.207 381 Y HA -0.119 4.485 4.550 0.090 0.000 0.287 381 Y C -0.002 175.578 175.900 -0.533 0.000 1.156 381 Y CA 1.168 58.849 58.100 -0.697 0.000 1.182 381 Y CB 0.058 37.661 38.460 -1.428 0.000 0.979 381 Y HN -0.079 nan 8.280 nan 0.000 0.521 382 F N 0.000 119.909 119.950 -0.068 0.000 2.286 382 F HA 0.000 4.583 4.527 0.093 0.000 0.279 382 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 382 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574