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 1q2r_1_C DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFARNS 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 0.000 176.315 176.300 0.025 0.000 0.893 11 R CA 0.000 56.106 56.100 0.011 0.000 0.921 11 R CB 0.000 30.304 30.300 0.006 0.000 0.687 12 P HA 0.059 nan 4.420 nan 0.000 0.269 12 P C -0.409 176.938 177.300 0.080 0.000 1.215 12 P CA -0.283 62.847 63.100 0.049 0.000 0.780 12 P CB 1.076 32.798 31.700 0.036 0.000 0.898 13 R N 1.317 121.889 120.500 0.120 0.000 2.055 13 R HA 0.024 4.363 4.340 -0.002 0.000 0.228 13 R C -0.132 176.339 176.300 0.285 0.000 1.143 13 R CA 1.013 57.220 56.100 0.178 0.000 0.945 13 R CB -0.039 30.371 30.300 0.184 0.000 0.841 13 R HN 0.520 nan 8.270 nan 0.000 0.429 14 F N 0.050 120.057 119.950 0.094 0.000 2.839 14 F HA 0.272 4.798 4.527 -0.002 0.000 0.344 14 F C -1.554 174.313 175.800 0.112 0.000 1.242 14 F CA -0.536 57.531 58.000 0.112 0.000 1.091 14 F CB 1.970 41.049 39.000 0.133 0.000 1.374 14 F HN -0.125 nan 8.300 nan 0.000 0.553 15 S N 7.110 122.691 115.700 -0.199 0.000 2.746 15 S HA 0.446 4.915 4.470 -0.002 0.000 0.273 15 S C -1.452 173.081 174.600 -0.112 0.000 1.172 15 S CA -0.377 57.781 58.200 -0.069 0.000 1.116 15 S CB 0.194 63.383 63.200 -0.019 0.000 1.057 15 S HN 0.493 nan 8.310 nan 0.000 0.483 16 F N 4.368 124.190 119.950 -0.214 0.000 2.410 16 F HA 0.694 5.220 4.527 -0.002 0.000 0.348 16 F C -0.144 175.604 175.800 -0.087 0.000 1.106 16 F CA -0.434 57.464 58.000 -0.169 0.000 1.163 16 F CB 1.228 40.185 39.000 -0.071 0.000 1.129 16 F HN 0.448 nan 8.300 nan 0.000 0.516 17 S N 7.008 122.327 115.700 -0.634 0.000 2.677 17 S HA 0.513 4.982 4.470 -0.002 0.000 0.283 17 S C -0.587 173.606 174.600 -0.680 0.000 1.159 17 S CA -0.637 57.227 58.200 -0.560 0.000 1.001 17 S CB 0.992 64.035 63.200 -0.261 0.000 1.032 17 S HN 0.509 nan 8.310 nan 0.000 0.487 18 I N 2.663 122.849 120.570 -0.640 0.000 2.352 18 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 18 I C 1.089 177.065 176.117 -0.236 0.000 1.036 18 I CA -0.294 60.746 61.300 -0.432 0.000 1.336 18 I CB 1.299 39.101 38.000 -0.330 0.000 1.407 18 I HN 0.849 nan 8.210 nan 0.000 0.497 19 A N 5.369 128.086 122.820 -0.172 0.000 2.197 19 A HA 0.705 5.024 4.320 -0.002 0.000 0.210 19 A C 0.771 178.305 177.584 -0.083 0.000 1.180 19 A CA 0.443 52.411 52.037 -0.114 0.000 0.846 19 A CB 0.294 19.236 19.000 -0.097 0.000 0.884 19 A HN 0.751 nan 8.150 nan 0.000 0.487 20 A N -0.729 122.042 122.820 -0.082 0.000 2.604 20 A HA 0.770 5.089 4.320 -0.002 0.000 0.295 20 A C -0.720 176.832 177.584 -0.052 0.000 1.067 20 A CA -0.669 51.334 52.037 -0.057 0.000 0.683 20 A CB 1.100 20.069 19.000 -0.051 0.000 1.281 20 A HN 0.256 nan 8.150 nan 0.000 0.407 21 R N -0.035 120.447 120.500 -0.030 0.000 2.774 21 R HA 0.761 5.100 4.340 -0.002 0.000 0.272 21 R C -1.394 174.913 176.300 0.011 0.000 1.000 21 R CA -0.660 55.431 56.100 -0.015 0.000 0.906 21 R CB 2.457 32.754 30.300 -0.005 0.000 1.227 21 R HN 0.788 nan 8.270 nan 0.000 0.468 22 E N 0.750 120.970 120.200 0.033 0.000 2.454 22 E HA 0.284 4.633 4.350 -0.002 0.000 0.315 22 E C -0.256 176.407 176.600 0.105 0.000 0.907 22 E CA 0.294 56.743 56.400 0.081 0.000 0.797 22 E CB 0.964 30.746 29.700 0.137 0.000 1.396 22 E HN 0.815 nan 8.360 nan 0.000 0.389 23 G N 4.337 113.186 108.800 0.082 0.000 2.550 23 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.277 23 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.277 23 G C 0.630 175.573 174.900 0.071 0.000 1.190 23 G CA 0.419 45.568 45.100 0.081 0.000 0.971 23 G HN 0.553 nan 8.290 nan 0.000 0.559 24 K N 1.164 121.610 120.400 0.076 0.000 2.365 24 K HA 0.428 4.747 4.320 -0.002 0.000 0.197 24 K C 1.575 178.213 176.600 0.063 0.000 1.042 24 K CA 0.646 56.972 56.287 0.065 0.000 0.987 24 K CB 0.009 32.540 32.500 0.052 0.000 0.779 24 K HN 0.806 nan 8.250 nan 0.000 0.484 25 A N 2.783 125.636 122.820 0.055 0.000 2.386 25 A HA 0.255 4.574 4.320 -0.002 0.000 0.248 25 A C 0.092 177.642 177.584 -0.057 0.000 1.082 25 A CA -0.207 51.804 52.037 -0.043 0.000 0.789 25 A CB 0.307 19.182 19.000 -0.208 0.000 1.025 25 A HN 0.260 nan 8.150 nan 0.000 0.490 26 R N 0.590 121.042 120.500 -0.080 0.000 2.594 26 R HA 0.582 4.921 4.340 -0.002 0.000 0.265 26 R C -1.563 174.703 176.300 -0.056 0.000 1.070 26 R CA -0.225 55.842 56.100 -0.054 0.000 0.909 26 R CB 0.630 30.931 30.300 0.002 0.000 1.243 26 R HN 0.678 nan 8.270 nan 0.000 0.455 27 T N 0.073 114.583 114.554 -0.072 0.000 2.885 27 T HA 0.837 5.186 4.350 -0.002 0.000 0.285 27 T C -0.220 174.444 174.700 -0.059 0.000 1.019 27 T CA 0.360 62.425 62.100 -0.058 0.000 1.010 27 T CB 1.430 70.244 68.868 -0.090 0.000 1.022 27 T HN 0.922 nan 8.240 nan 0.000 0.466 28 G N 1.745 110.530 108.800 -0.026 0.000 2.450 28 G HA2 0.613 4.572 3.960 -0.002 0.000 0.273 28 G HA3 0.613 4.572 3.960 -0.002 0.000 0.273 28 G C -0.751 174.147 174.900 -0.005 0.000 1.221 28 G CA 0.032 45.085 45.100 -0.078 0.000 0.900 28 G HN 1.219 nan 8.290 nan 0.000 0.483 29 T N -2.040 112.501 114.554 -0.022 0.000 2.868 29 T HA 0.713 5.062 4.350 -0.002 0.000 0.306 29 T C -1.165 173.579 174.700 0.073 0.000 1.224 29 T CA -0.617 61.503 62.100 0.034 0.000 1.012 29 T CB 1.845 70.702 68.868 -0.019 0.000 1.221 29 T HN 0.673 nan 8.240 nan 0.000 0.499 30 I N 1.418 122.007 120.570 0.032 0.000 2.389 30 I HA 0.380 4.549 4.170 -0.002 0.000 0.288 30 I C 0.013 176.039 176.117 -0.151 0.000 0.999 30 I CA -0.706 60.529 61.300 -0.108 0.000 1.129 30 I CB 1.825 39.695 38.000 -0.216 0.000 1.288 30 I HN 0.671 nan 8.210 nan 0.000 0.444 31 E N 7.422 127.513 120.200 -0.181 0.000 2.146 31 E HA 0.575 4.924 4.350 -0.002 0.000 0.282 31 E C -0.859 175.686 176.600 -0.091 0.000 0.989 31 E CA -0.390 55.948 56.400 -0.104 0.000 0.799 31 E CB 1.753 31.414 29.700 -0.066 0.000 1.088 31 E HN 0.474 nan 8.360 nan 0.000 0.397 32 M N 1.909 121.496 119.600 -0.021 0.000 2.691 32 M HA 0.302 4.781 4.480 -0.002 0.000 0.293 32 M C 0.917 177.244 176.300 0.046 0.000 1.259 32 M CA -1.002 54.329 55.300 0.052 0.000 0.827 32 M CB 1.702 34.367 32.600 0.108 0.000 1.753 32 M HN 0.189 nan 8.290 nan 0.000 0.465 33 K N 0.803 121.241 120.400 0.064 0.000 2.044 33 K HA -0.126 4.192 4.320 -0.002 0.000 0.210 33 K C 1.447 178.052 176.600 0.009 0.000 1.049 33 K CA 1.761 58.068 56.287 0.033 0.000 0.927 33 K CB -0.222 32.300 32.500 0.036 0.000 0.713 33 K HN 0.580 nan 8.250 nan 0.000 0.443 34 R N 0.155 120.664 120.500 0.015 0.000 2.313 34 R HA 0.102 4.441 4.340 -0.002 0.000 0.199 34 R C 0.927 177.222 176.300 -0.008 0.000 0.958 34 R CA 0.438 56.532 56.100 -0.010 0.000 1.047 34 R CB 0.347 30.645 30.300 -0.004 0.000 0.955 34 R HN 0.236 nan 8.270 nan 0.000 0.481 35 G N -0.499 108.305 108.800 0.008 0.000 2.337 35 G HA2 0.126 4.085 3.960 -0.002 0.000 0.298 35 G HA3 0.126 4.085 3.960 -0.002 0.000 0.298 35 G C -1.664 173.240 174.900 0.006 0.000 1.335 35 G CA -0.963 44.136 45.100 -0.002 0.000 0.875 35 G HN -0.095 nan 8.290 nan 0.000 0.579 36 V N 0.405 120.318 119.914 -0.000 0.000 2.547 36 V HA 0.647 4.766 4.120 -0.002 0.000 0.299 36 V C 0.094 176.196 176.094 0.013 0.000 1.040 36 V CA -0.579 61.718 62.300 -0.005 0.000 0.913 36 V CB 1.569 33.384 31.823 -0.013 0.000 0.992 36 V HN 0.595 nan 8.190 nan 0.000 0.449 37 I N 4.600 125.174 120.570 0.006 0.000 2.405 37 I HA 0.448 4.617 4.170 -0.002 0.000 0.280 37 I C 0.306 176.440 176.117 0.029 0.000 1.027 37 I CA -0.507 60.807 61.300 0.023 0.000 1.161 37 I CB 1.040 39.048 38.000 0.012 0.000 1.300 37 I HN 0.515 nan 8.210 nan 0.000 0.463 38 R N 3.534 124.055 120.500 0.034 0.000 2.590 38 R HA 0.361 4.700 4.340 -0.002 0.000 0.274 38 R C 0.212 176.544 176.300 0.052 0.000 1.061 38 R CA 0.099 56.219 56.100 0.034 0.000 1.081 38 R CB 0.704 31.018 30.300 0.023 0.000 0.984 38 R HN 0.673 nan 8.270 nan 0.000 0.448 39 T N 0.112 114.704 114.554 0.063 0.000 2.903 39 T HA 0.449 4.798 4.350 -0.002 0.000 0.299 39 T C -2.779 171.951 174.700 0.050 0.000 1.093 39 T CA -2.694 59.457 62.100 0.086 0.000 1.002 39 T CB 2.309 71.265 68.868 0.147 0.000 1.127 39 T HN 0.188 nan 8.240 nan 0.000 0.488 40 P HA 0.413 nan 4.420 nan 0.000 0.265 40 P C -1.026 176.357 177.300 0.138 0.000 1.187 40 P CA -0.050 63.126 63.100 0.127 0.000 0.766 40 P CB 0.319 32.104 31.700 0.141 0.000 0.820 41 A N 3.037 125.978 122.820 0.201 0.000 2.401 41 A HA 0.702 5.021 4.320 -0.002 0.000 0.310 41 A C -1.582 176.176 177.584 0.291 0.000 1.075 41 A CA -0.482 51.661 52.037 0.176 0.000 0.746 41 A CB 0.803 19.851 19.000 0.081 0.000 1.277 41 A HN 0.456 nan 8.150 nan 0.000 0.425 42 F N 1.779 121.792 119.950 0.104 0.000 2.449 42 F HA 0.708 5.233 4.527 -0.002 0.000 0.342 42 F C -0.518 175.316 175.800 0.057 0.000 1.127 42 F CA -0.853 57.221 58.000 0.123 0.000 0.975 42 F CB 1.624 40.684 39.000 0.100 0.000 1.146 42 F HN 0.458 nan 8.300 nan 0.000 0.444 43 M N 8.763 127.921 119.600 -0.737 0.000 2.055 43 M HA 0.376 4.855 4.480 -0.002 0.000 0.347 43 M C -2.399 173.440 176.300 -0.769 0.000 1.123 43 M CA -1.737 53.222 55.300 -0.569 0.000 1.035 43 M CB 1.123 33.474 32.600 -0.415 0.000 1.484 43 M HN 0.331 nan 8.290 nan 0.000 0.428 44 P HA 0.048 nan 4.420 nan 0.000 0.269 44 P C -0.833 176.297 177.300 -0.284 0.000 1.209 44 P CA -0.264 62.679 63.100 -0.261 0.000 0.776 44 P CB 0.534 32.160 31.700 -0.123 0.000 0.876 45 V N 3.056 122.851 119.914 -0.199 0.000 2.406 45 V HA 0.448 4.567 4.120 -0.002 0.000 0.272 45 V C 1.202 177.199 176.094 -0.162 0.000 1.043 45 V CA 0.219 62.412 62.300 -0.179 0.000 0.915 45 V CB 0.809 32.552 31.823 -0.132 0.000 0.988 45 V HN 0.776 nan 8.190 nan 0.000 0.466 46 G N 2.608 111.298 108.800 -0.182 0.000 4.873 46 G HA2 0.251 4.210 3.960 -0.002 0.000 0.314 46 G HA3 0.251 4.210 3.960 -0.002 0.000 0.314 46 G C 0.817 175.642 174.900 -0.124 0.000 1.426 46 G CA 0.121 45.121 45.100 -0.166 0.000 1.136 46 G HN 0.666 nan 8.290 nan 0.000 0.589 47 T N 1.548 116.038 114.554 -0.105 0.000 2.531 47 T HA -0.302 4.047 4.350 -0.002 0.000 0.261 47 T C 2.223 176.892 174.700 -0.051 0.000 1.141 47 T CA 1.981 64.034 62.100 -0.078 0.000 1.176 47 T CB -0.117 68.663 68.868 -0.147 0.000 0.863 47 T HN 0.565 nan 8.240 nan 0.000 0.424 48 A N 0.528 123.305 122.820 -0.073 0.000 2.840 48 A HA 0.670 4.988 4.320 -0.002 0.000 0.269 48 A C 1.153 178.736 177.584 -0.003 0.000 1.439 48 A CA 0.558 52.581 52.037 -0.024 0.000 1.083 48 A CB -1.360 17.619 19.000 -0.036 0.000 1.019 48 A HN 1.374 nan 8.150 nan 0.000 0.607 49 A N -1.189 121.623 122.820 -0.013 0.000 2.914 49 A HA -0.015 4.304 4.320 -0.002 0.000 0.280 49 A C 0.497 178.040 177.584 -0.068 0.000 1.447 49 A CA 1.190 53.222 52.037 -0.007 0.000 0.759 49 A CB -2.213 16.858 19.000 0.119 0.000 1.034 49 A HN 2.102 nan 8.150 nan 0.000 0.529 50 T N -1.540 112.959 114.554 -0.093 0.000 3.343 50 T HA 0.437 4.786 4.350 -0.002 0.000 0.383 50 T C -0.867 173.765 174.700 -0.113 0.000 1.615 50 T CA 0.334 62.373 62.100 -0.102 0.000 1.153 50 T CB 1.090 69.907 68.868 -0.086 0.000 1.434 50 T HN 1.281 nan 8.240 nan 0.000 0.476 51 V N 5.728 125.569 119.914 -0.121 0.000 2.339 51 V HA 0.365 4.484 4.120 -0.002 0.000 0.261 51 V C 0.499 176.547 176.094 -0.077 0.000 1.058 51 V CA -0.699 61.530 62.300 -0.118 0.000 0.897 51 V CB 0.406 32.144 31.823 -0.143 0.000 1.052 51 V HN 0.891 nan 8.190 nan 0.000 0.480 52 K N 4.634 124.992 120.400 -0.070 0.000 2.419 52 K HA -0.034 4.285 4.320 -0.002 0.000 0.258 52 K C 1.139 177.715 176.600 -0.040 0.000 1.089 52 K CA 1.163 57.418 56.287 -0.053 0.000 1.180 52 K CB -0.423 32.047 32.500 -0.049 0.000 0.778 52 K HN 1.177 nan 8.250 nan 0.000 0.492 53 A N 2.066 124.864 122.820 -0.038 0.000 2.979 53 A HA -0.226 4.093 4.320 -0.002 0.000 0.260 53 A C -0.214 177.360 177.584 -0.018 0.000 1.282 53 A CA 1.295 53.314 52.037 -0.030 0.000 0.971 53 A CB -2.071 16.910 19.000 -0.032 0.000 1.124 53 A HN 0.439 nan 8.150 nan 0.000 0.826 54 L N -1.228 119.986 121.223 -0.015 0.000 2.401 54 L HA 0.500 4.839 4.340 -0.002 0.000 0.266 54 L C 0.321 177.199 176.870 0.013 0.000 0.991 54 L CA -0.920 53.924 54.840 0.007 0.000 0.818 54 L CB 1.949 44.017 42.059 0.015 0.000 1.321 54 L HN 0.222 nan 8.230 nan 0.000 0.413 55 K N 2.029 122.451 120.400 0.036 0.000 2.154 55 K HA 0.245 4.564 4.320 -0.002 0.000 0.264 55 K C -1.719 174.938 176.600 0.097 0.000 1.008 55 K CA -1.541 54.775 56.287 0.049 0.000 0.937 55 K CB 1.277 33.807 32.500 0.049 0.000 1.002 55 K HN 0.207 nan 8.250 nan 0.000 0.469 56 P HA -0.281 nan 4.420 nan 0.000 0.216 56 P C 0.798 178.271 177.300 0.290 0.000 1.153 56 P CA 1.520 64.798 63.100 0.296 0.000 0.858 56 P CB 0.127 32.023 31.700 0.327 0.000 0.789 57 E N -1.282 119.013 120.200 0.158 0.000 2.118 57 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 57 E C 1.464 178.141 176.600 0.129 0.000 0.992 57 E CA 1.635 58.102 56.400 0.111 0.000 0.804 57 E CB -1.564 28.175 29.700 0.066 0.000 0.741 57 E HN 0.178 nan 8.360 nan 0.000 0.458 58 T N 1.372 116.001 114.554 0.125 0.000 2.708 58 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 58 T C 2.154 176.940 174.700 0.143 0.000 1.037 58 T CA 1.393 63.564 62.100 0.118 0.000 1.146 58 T CB -0.323 68.603 68.868 0.096 0.000 0.865 58 T HN 0.034 nan 8.240 nan 0.000 0.435 59 V N 1.870 121.886 119.914 0.170 0.000 2.287 59 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 59 V C 2.676 178.936 176.094 0.277 0.000 1.053 59 V CA 1.861 64.272 62.300 0.184 0.000 1.027 59 V CB -0.600 31.302 31.823 0.133 0.000 0.646 59 V HN 0.265 nan 8.190 nan 0.000 0.447 60 R N 0.979 121.706 120.500 0.378 0.000 2.120 60 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 60 R C 2.105 178.501 176.300 0.160 0.000 1.123 60 R CA 1.813 58.080 56.100 0.278 0.000 0.975 60 R CB -0.999 29.360 30.300 0.098 0.000 0.866 60 R HN 0.463 nan 8.270 nan 0.000 0.446 61 A N -0.411 122.492 122.820 0.137 0.000 1.902 61 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 61 A C 2.191 179.845 177.584 0.117 0.000 1.181 61 A CA 2.188 54.290 52.037 0.108 0.000 0.623 61 A CB -1.324 17.739 19.000 0.105 0.000 0.818 61 A HN 0.631 nan 8.150 nan 0.000 0.443 62 T N -4.068 110.565 114.554 0.131 0.000 2.881 62 T HA 0.257 4.605 4.350 -0.002 0.000 0.270 62 T C 1.480 176.252 174.700 0.121 0.000 1.068 62 T CA 1.746 63.921 62.100 0.126 0.000 1.131 62 T CB -0.223 68.717 68.868 0.119 0.000 0.871 62 T HN 1.691 nan 8.240 nan 0.000 0.479 63 G N 0.538 109.416 108.800 0.131 0.000 2.273 63 G HA2 0.183 4.142 3.960 -0.002 0.000 0.162 63 G HA3 0.183 4.142 3.960 -0.002 0.000 0.162 63 G C 0.246 175.232 174.900 0.143 0.000 1.006 63 G CA -0.133 45.038 45.100 0.119 0.000 0.704 63 G HN 1.029 nan 8.290 nan 0.000 0.487 64 A N 0.485 123.417 122.820 0.187 0.000 2.498 64 A HA 0.523 4.842 4.320 -0.002 0.000 0.239 64 A C 0.990 178.742 177.584 0.281 0.000 1.068 64 A CA 1.047 53.211 52.037 0.211 0.000 0.766 64 A CB 0.303 19.412 19.000 0.181 0.000 1.003 64 A HN 0.165 nan 8.150 nan 0.000 0.497 65 D N 0.290 120.824 120.400 0.224 0.000 2.388 65 D HA 0.197 4.836 4.640 -0.002 0.000 0.208 65 D C 0.110 176.617 176.300 0.345 0.000 1.035 65 D CA 0.768 54.904 54.000 0.227 0.000 0.875 65 D CB 0.535 41.406 40.800 0.119 0.000 0.984 65 D HN 0.539 nan 8.370 nan 0.000 0.508 66 I N 1.117 121.846 120.570 0.264 0.000 2.722 66 I HA 0.271 4.440 4.170 -0.002 0.000 0.292 66 I C -1.384 174.657 176.117 -0.126 0.000 1.267 66 I CA -0.896 60.515 61.300 0.185 0.000 1.036 66 I CB 2.065 40.100 38.000 0.058 0.000 1.281 66 I HN -0.232 nan 8.210 nan 0.000 0.423 67 I N 4.686 125.018 120.570 -0.398 0.000 3.217 67 I HA 0.657 4.826 4.170 -0.002 0.000 0.308 67 I C -1.750 174.131 176.117 -0.395 0.000 1.091 67 I CA -0.921 60.038 61.300 -0.568 0.000 1.013 67 I CB 2.081 39.493 38.000 -0.980 0.000 1.250 67 I HN 0.642 nan 8.210 nan 0.000 0.496 68 L N 1.197 122.214 121.223 -0.343 0.000 2.408 68 L HA 0.852 5.191 4.340 -0.002 0.000 0.268 68 L C -0.488 176.267 176.870 -0.193 0.000 0.986 68 L CA -0.232 54.464 54.840 -0.240 0.000 0.820 68 L CB 1.841 43.774 42.059 -0.210 0.000 1.303 68 L HN 0.927 nan 8.230 nan 0.000 0.411 69 G N 1.925 110.642 108.800 -0.137 0.000 2.511 69 G HA2 0.280 4.238 3.960 -0.002 0.000 0.318 69 G HA3 0.280 4.238 3.960 -0.002 0.000 0.318 69 G C -1.622 173.263 174.900 -0.025 0.000 1.210 69 G CA -0.642 44.405 45.100 -0.087 0.000 0.969 69 G HN 0.581 nan 8.290 nan 0.000 0.484 70 N N -0.002 118.712 118.700 0.023 0.000 2.400 70 N HA 0.204 4.942 4.740 -0.002 0.000 0.288 70 N C 1.053 176.616 175.510 0.089 0.000 1.024 70 N CA -0.398 52.707 53.050 0.091 0.000 0.894 70 N CB 2.008 40.612 38.487 0.195 0.000 1.173 70 N HN 0.265 nan 8.380 nan 0.000 0.487 71 T N 2.579 117.184 114.554 0.085 0.000 2.701 71 T HA -0.166 4.182 4.350 -0.002 0.000 0.263 71 T C 1.488 176.193 174.700 0.007 0.000 1.040 71 T CA 1.296 63.426 62.100 0.050 0.000 1.147 71 T CB -0.538 68.375 68.868 0.075 0.000 0.865 71 T HN 0.683 nan 8.240 nan 0.000 0.426 72 Y N 1.681 121.912 120.300 -0.115 0.000 2.097 72 Y HA -0.271 4.278 4.550 -0.002 0.000 0.282 72 Y C 2.607 178.333 175.900 -0.290 0.000 1.152 72 Y CA 1.730 59.657 58.100 -0.288 0.000 1.136 72 Y CB -0.529 37.633 38.460 -0.496 0.000 0.975 72 Y HN 0.347 nan 8.280 nan 0.000 0.498 73 H N 0.141 119.136 119.070 -0.125 0.000 2.293 73 H HA -0.150 4.405 4.556 -0.002 0.000 0.300 73 H C 2.428 177.636 175.328 -0.199 0.000 1.082 73 H CA 2.130 58.073 56.048 -0.176 0.000 1.308 73 H CB -0.616 29.166 29.762 0.034 0.000 1.375 73 H HN 0.392 nan 8.280 nan 0.000 0.495 74 L N 0.543 121.769 121.223 0.004 0.000 2.131 74 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 74 L C 2.882 179.678 176.870 -0.124 0.000 1.092 74 L CA 0.926 55.744 54.840 -0.037 0.000 0.759 74 L CB -0.400 41.652 42.059 -0.013 0.000 0.903 74 L HN 0.258 nan 8.230 nan 0.000 0.435 75 M N -0.015 119.467 119.600 -0.196 0.000 2.080 75 M HA -0.252 4.226 4.480 -0.002 0.000 0.260 75 M C 2.178 178.296 176.300 -0.305 0.000 1.068 75 M CA 1.995 57.147 55.300 -0.246 0.000 1.109 75 M CB -0.085 32.332 32.600 -0.305 0.000 1.342 75 M HN 0.203 nan 8.290 nan 0.000 0.405 76 L N -0.606 120.367 121.223 -0.417 0.000 2.072 76 L HA 0.005 4.344 4.340 -0.002 0.000 0.205 76 L C 1.493 178.242 176.870 -0.203 0.000 1.079 76 L CA 0.783 55.389 54.840 -0.390 0.000 0.752 76 L CB -0.243 41.531 42.059 -0.475 0.000 0.906 76 L HN 0.361 nan 8.230 nan 0.000 0.436 77 R N -0.132 120.284 120.500 -0.140 0.000 2.535 77 R HA 0.212 4.551 4.340 -0.002 0.000 0.274 77 R C -2.387 173.902 176.300 -0.019 0.000 1.090 77 R CA -1.146 54.916 56.100 -0.063 0.000 0.930 77 R CB 1.980 32.259 30.300 -0.035 0.000 1.223 77 R HN -0.295 nan 8.270 nan 0.000 0.441 78 P HA 0.169 nan 4.420 nan 0.000 0.255 78 P C -0.201 177.045 177.300 -0.090 0.000 1.301 78 P CA 0.508 63.590 63.100 -0.029 0.000 0.817 78 P CB 0.472 32.179 31.700 0.013 0.000 1.259 79 G N -0.234 108.500 108.800 -0.109 0.000 2.911 79 G HA2 0.047 4.006 3.960 -0.002 0.000 0.686 79 G HA3 0.047 4.006 3.960 -0.002 0.000 0.686 79 G C 0.617 175.435 174.900 -0.136 0.000 1.136 79 G CA -0.484 44.544 45.100 -0.121 0.000 0.764 79 G HN 0.207 nan 8.290 nan 0.000 0.626 80 A N 1.408 124.156 122.820 -0.120 0.000 1.841 80 A HA 0.132 4.451 4.320 -0.002 0.000 0.214 80 A C 2.125 179.638 177.584 -0.118 0.000 1.195 80 A CA 2.409 54.378 52.037 -0.113 0.000 0.611 80 A CB -0.545 18.402 19.000 -0.089 0.000 0.835 80 A HN 0.983 nan 8.150 nan 0.000 0.443 81 E N -0.515 119.628 120.200 -0.095 0.000 2.097 81 E HA -0.220 4.129 4.350 -0.002 0.000 0.196 81 E C 2.140 178.672 176.600 -0.112 0.000 1.000 81 E CA 1.601 57.948 56.400 -0.088 0.000 0.804 81 E CB -0.272 29.391 29.700 -0.062 0.000 0.740 81 E HN 0.626 nan 8.360 nan 0.000 0.454 82 R N 0.405 120.828 120.500 -0.129 0.000 2.073 82 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 82 R C 2.224 178.376 176.300 -0.247 0.000 1.134 82 R CA 1.409 57.412 56.100 -0.161 0.000 0.952 82 R CB -0.328 29.878 30.300 -0.157 0.000 0.850 82 R HN 0.193 nan 8.270 nan 0.000 0.433 83 I N 0.902 121.287 120.570 -0.309 0.000 2.286 83 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 83 I C 2.545 178.511 176.117 -0.252 0.000 1.115 83 I CA 1.161 62.206 61.300 -0.425 0.000 1.392 83 I CB -0.374 37.398 38.000 -0.380 0.000 1.065 83 I HN 0.365 nan 8.210 nan 0.000 0.418 84 A N 0.819 123.532 122.820 -0.178 0.000 1.883 84 A HA -0.289 4.030 4.320 -0.002 0.000 0.217 84 A C 2.404 179.920 177.584 -0.113 0.000 1.186 84 A CA 2.068 54.023 52.037 -0.137 0.000 0.624 84 A CB -0.592 18.330 19.000 -0.130 0.000 0.822 84 A HN 0.364 nan 8.150 nan 0.000 0.444 85 K N -0.799 119.533 120.400 -0.113 0.000 2.097 85 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 85 K C 1.170 177.724 176.600 -0.078 0.000 1.049 85 K CA 1.318 57.555 56.287 -0.084 0.000 0.933 85 K CB -0.243 32.211 32.500 -0.077 0.000 0.717 85 K HN 0.311 nan 8.250 nan 0.000 0.442 86 L N 0.260 121.413 121.223 -0.118 0.000 2.650 86 L HA 0.093 4.431 4.340 -0.002 0.000 0.235 86 L C 1.180 178.037 176.870 -0.021 0.000 1.149 86 L CA 1.420 56.213 54.840 -0.078 0.000 0.887 86 L CB 0.204 42.170 42.059 -0.154 0.000 1.021 86 L HN 0.568 nan 8.230 nan 0.000 0.441 87 G N -2.179 106.601 108.800 -0.033 0.000 2.168 87 G HA2 0.115 4.073 3.960 -0.002 0.000 0.197 87 G HA3 0.115 4.073 3.960 -0.002 0.000 0.197 87 G C 0.631 175.543 174.900 0.021 0.000 0.997 87 G CA -0.278 44.825 45.100 0.004 0.000 0.658 87 G HN 0.897 nan 8.290 nan 0.000 0.513 88 G N -1.726 107.068 108.800 -0.011 0.000 2.663 88 G HA2 0.187 4.146 3.960 -0.002 0.000 0.686 88 G HA3 0.187 4.146 3.960 -0.002 0.000 0.686 88 G C 0.468 175.433 174.900 0.109 0.000 1.246 88 G CA -0.015 45.103 45.100 0.030 0.000 0.795 88 G HN 1.531 nan 8.290 nan 0.000 0.627 89 L N 0.832 122.124 121.223 0.115 0.000 2.012 89 L HA 0.012 4.351 4.340 -0.002 0.000 0.210 89 L C 2.608 179.591 176.870 0.188 0.000 1.073 89 L CA 3.273 58.199 54.840 0.143 0.000 0.748 89 L CB -1.122 40.952 42.059 0.025 0.000 0.891 89 L HN 0.791 nan 8.230 nan 0.000 0.431 90 H N -1.380 117.781 119.070 0.151 0.000 2.289 90 H HA -0.178 4.376 4.556 -0.002 0.000 0.296 90 H C 2.577 177.999 175.328 0.156 0.000 1.091 90 H CA 2.132 58.284 56.048 0.173 0.000 1.274 90 H CB -0.720 29.122 29.762 0.134 0.000 1.364 90 H HN 0.449 nan 8.280 nan 0.000 0.490 91 S N -0.459 115.407 115.700 0.277 0.000 2.368 91 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 91 S C 2.062 176.791 174.600 0.215 0.000 1.030 91 S CA 1.141 59.457 58.200 0.192 0.000 0.999 91 S CB -0.528 62.760 63.200 0.147 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 F N 3.098 123.084 119.950 0.060 0.000 2.095 92 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 92 F C 2.122 177.945 175.800 0.037 0.000 1.104 92 F CA 2.168 60.189 58.000 0.035 0.000 1.232 92 F CB -0.536 38.474 39.000 0.017 0.000 0.987 92 F HN 0.419 nan 8.300 nan 0.000 0.475 93 M N -1.721 117.882 119.600 0.004 0.000 2.428 93 M HA 0.434 4.912 4.480 -0.002 0.000 0.239 93 M C 1.250 177.560 176.300 0.017 0.000 1.121 93 M CA 0.879 56.116 55.300 -0.105 0.000 1.019 93 M CB 0.131 32.696 32.600 -0.057 0.000 1.485 93 M HN 0.186 nan 8.290 nan 0.000 0.484 94 G N 1.487 110.340 108.800 0.088 0.000 2.182 94 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.248 94 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.248 94 G C -0.837 174.179 174.900 0.193 0.000 1.042 94 G CA 0.174 45.338 45.100 0.107 0.000 0.775 94 G HN 0.753 nan 8.290 nan 0.000 0.501 95 W N 1.665 122.984 121.300 0.033 0.000 2.499 95 W HA 0.489 5.148 4.660 -0.002 0.000 0.320 95 W C 0.104 176.707 176.519 0.140 0.000 1.010 95 W CA -0.183 57.188 57.345 0.044 0.000 1.267 95 W CB 1.122 30.578 29.460 -0.008 0.000 1.316 95 W HN 0.284 nan 8.180 nan 0.000 0.431 96 D N 3.041 123.317 120.400 -0.207 0.000 2.360 96 D HA 0.073 4.712 4.640 -0.002 0.000 0.210 96 D C 0.582 176.823 176.300 -0.098 0.000 1.047 96 D CA 0.213 54.185 54.000 -0.045 0.000 0.854 96 D CB 0.383 41.122 40.800 -0.102 0.000 0.936 96 D HN 0.138 nan 8.370 nan 0.000 0.514 97 R N 0.970 121.183 120.500 -0.478 0.000 2.652 97 R HA 0.327 4.666 4.340 -0.002 0.000 0.271 97 R C -2.160 174.360 176.300 0.367 0.000 1.129 97 R CA -1.717 54.285 56.100 -0.164 0.000 1.200 97 R CB -0.017 30.065 30.300 -0.363 0.000 1.146 97 R HN 0.080 nan 8.270 nan 0.000 0.581 98 P HA -0.062 nan 4.420 nan 0.000 0.265 98 P C -0.677 176.862 177.300 0.398 0.000 1.187 98 P CA 1.000 64.320 63.100 0.365 0.000 0.766 98 P CB 0.459 32.285 31.700 0.210 0.000 0.820 99 I N 2.956 123.692 120.570 0.276 0.000 2.545 99 I HA 0.372 4.540 4.170 -0.002 0.000 0.292 99 I C 0.125 176.233 176.117 -0.015 0.000 1.040 99 I CA -1.080 60.237 61.300 0.028 0.000 1.068 99 I CB 2.307 40.205 38.000 -0.170 0.000 1.251 99 I HN 0.222 nan 8.210 nan 0.000 0.424 100 L N 6.138 127.297 121.223 -0.106 0.000 2.307 100 L HA 0.613 4.952 4.340 -0.002 0.000 0.284 100 L C -0.205 176.603 176.870 -0.103 0.000 1.023 100 L CA -0.117 54.642 54.840 -0.135 0.000 0.810 100 L CB 1.620 43.523 42.059 -0.260 0.000 1.231 100 L HN 0.705 nan 8.230 nan 0.000 0.423 101 T N -0.233 114.289 114.554 -0.053 0.000 2.794 101 T HA 0.343 4.691 4.350 -0.002 0.000 0.280 101 T C -0.438 174.271 174.700 0.014 0.000 0.987 101 T CA -0.846 61.244 62.100 -0.017 0.000 0.993 101 T CB 1.541 70.417 68.868 0.014 0.000 0.939 101 T HN 0.508 nan 8.240 nan 0.000 0.449 102 D N 1.581 122.001 120.400 0.033 0.000 2.302 102 D HA 0.202 4.840 4.640 -0.002 0.000 0.248 102 D C 1.570 177.936 176.300 0.110 0.000 1.094 102 D CA -0.295 53.745 54.000 0.067 0.000 0.897 102 D CB 1.615 42.452 40.800 0.062 0.000 1.200 102 D HN 0.598 nan 8.370 nan 0.000 0.429 103 S N 2.421 118.207 115.700 0.143 0.000 2.400 103 S HA -0.007 4.462 4.470 -0.002 0.000 0.232 103 S C 1.632 176.417 174.600 0.309 0.000 1.025 103 S CA 1.011 59.351 58.200 0.234 0.000 0.993 103 S CB -0.204 63.172 63.200 0.294 0.000 0.808 103 S HN 0.948 nan 8.310 nan 0.000 0.478 104 G N -0.145 108.812 108.800 0.263 0.000 2.229 104 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.189 104 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.189 104 G C 0.887 175.959 174.900 0.286 0.000 1.000 104 G CA 0.049 45.310 45.100 0.268 0.000 0.663 104 G HN 0.976 nan 8.290 nan 0.000 0.493 105 G N -0.142 108.781 108.800 0.205 0.000 2.527 105 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.219 105 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.219 105 G C 1.252 176.209 174.900 0.095 0.000 1.117 105 G CA 1.783 46.894 45.100 0.019 0.000 0.759 105 G HN 0.680 nan 8.290 nan 0.000 0.556 106 Y N 0.647 120.961 120.300 0.023 0.000 2.314 106 Y HA 0.041 4.590 4.550 -0.002 0.000 0.294 106 Y C 2.812 178.721 175.900 0.016 0.000 1.119 106 Y CA 1.337 59.443 58.100 0.010 0.000 1.179 106 Y CB 0.097 38.561 38.460 0.007 0.000 1.025 106 Y HN 0.183 nan 8.280 nan 0.000 0.541 107 Q N -0.170 119.625 119.800 -0.009 0.000 2.224 107 Q HA -0.103 4.236 4.340 -0.002 0.000 0.203 107 Q C 2.313 178.352 176.000 0.065 0.000 0.970 107 Q CA 1.480 57.182 55.803 -0.168 0.000 0.865 107 Q CB -0.681 27.689 28.738 -0.613 0.000 0.922 107 Q HN 0.393 nan 8.270 nan 0.000 0.445 108 V N 0.399 120.447 119.914 0.224 0.000 2.546 108 V HA -0.280 3.839 4.120 -0.002 0.000 0.254 108 V C 1.965 178.045 176.094 -0.022 0.000 1.076 108 V CA 1.988 64.382 62.300 0.156 0.000 1.087 108 V CB -0.501 31.385 31.823 0.105 0.000 0.674 108 V HN 0.479 nan 8.190 nan 0.000 0.470 109 M N 0.188 119.717 119.600 -0.118 0.000 2.738 109 M HA -0.043 4.436 4.480 -0.002 0.000 0.256 109 M C 2.349 178.525 176.300 -0.205 0.000 1.253 109 M CA 1.641 56.838 55.300 -0.173 0.000 1.223 109 M CB 0.096 32.557 32.600 -0.232 0.000 1.263 109 M HN 0.427 nan 8.290 nan 0.000 0.521 110 S N 0.427 115.916 115.700 -0.351 0.000 2.474 110 S HA -0.003 4.466 4.470 -0.002 0.000 0.235 110 S C 1.283 175.812 174.600 -0.119 0.000 0.997 110 S CA 0.596 58.640 58.200 -0.260 0.000 0.949 110 S CB -0.515 62.484 63.200 -0.335 0.000 0.766 110 S HN 0.630 nan 8.310 nan 0.000 0.517 111 L N 1.715 122.894 121.223 -0.073 0.000 3.122 111 L HA 0.270 4.609 4.340 -0.002 0.000 0.274 111 L C 1.869 178.765 176.870 0.043 0.000 1.222 111 L CA 0.204 55.053 54.840 0.016 0.000 1.028 111 L CB -0.062 42.023 42.059 0.044 0.000 1.386 111 L HN 0.310 nan 8.230 nan 0.000 0.578 112 S N 0.306 115.995 115.700 -0.019 0.000 2.393 112 S HA -0.327 4.142 4.470 -0.002 0.000 0.235 112 S C 2.202 176.786 174.600 -0.026 0.000 1.061 112 S CA 2.038 60.212 58.200 -0.044 0.000 1.129 112 S CB -0.942 62.230 63.200 -0.047 0.000 1.011 112 S HN 0.618 nan 8.310 nan 0.000 0.436 113 S N 2.788 118.487 115.700 -0.001 0.000 2.400 113 S HA -0.105 4.364 4.470 -0.002 0.000 0.234 113 S C 1.558 176.176 174.600 0.029 0.000 1.049 113 S CA 1.620 59.828 58.200 0.013 0.000 1.039 113 S CB -0.920 62.295 63.200 0.024 0.000 0.856 113 S HN 0.559 nan 8.310 nan 0.000 0.465 114 L N 0.911 122.170 121.223 0.060 0.000 2.685 114 L HA 0.318 4.657 4.340 -0.002 0.000 0.233 114 L C 0.842 177.746 176.870 0.057 0.000 1.173 114 L CA -0.079 54.823 54.840 0.102 0.000 0.961 114 L CB 0.091 42.269 42.059 0.199 0.000 1.217 114 L HN 0.229 nan 8.230 nan 0.000 0.478 115 T N 0.204 114.721 114.554 -0.062 0.000 2.918 115 T HA 0.409 4.757 4.350 -0.002 0.000 0.286 115 T C -0.697 173.915 174.700 -0.147 0.000 1.026 115 T CA -0.538 61.419 62.100 -0.240 0.000 1.031 115 T CB 1.696 70.308 68.868 -0.427 0.000 1.046 115 T HN 0.025 nan 8.240 nan 0.000 0.479 116 K N 3.313 123.617 120.400 -0.160 0.000 2.668 116 K HA 0.328 4.647 4.320 -0.002 0.000 0.246 116 K C -0.585 175.984 176.600 -0.052 0.000 0.976 116 K CA -0.475 55.769 56.287 -0.072 0.000 0.902 116 K CB 0.999 33.478 32.500 -0.034 0.000 1.172 116 K HN 0.621 nan 8.250 nan 0.000 0.452 117 Q N 1.270 121.061 119.800 -0.015 0.000 2.312 117 Q HA 0.384 4.722 4.340 -0.002 0.000 0.236 117 Q C -0.572 175.486 176.000 0.096 0.000 0.965 117 Q CA -0.287 55.554 55.803 0.064 0.000 0.894 117 Q CB 1.632 30.414 28.738 0.073 0.000 1.225 117 Q HN 0.738 nan 8.270 nan 0.000 0.478 118 S N -0.945 114.868 115.700 0.188 0.000 2.578 118 S HA 0.102 4.570 4.470 -0.002 0.000 0.272 118 S C 0.192 174.976 174.600 0.307 0.000 1.145 118 S CA -0.845 57.459 58.200 0.174 0.000 0.835 118 S CB 1.223 64.495 63.200 0.118 0.000 1.104 118 S HN 0.671 nan 8.310 nan 0.000 0.458 119 E N 1.110 121.450 120.200 0.233 0.000 2.171 119 E HA -0.200 4.149 4.350 -0.002 0.000 0.197 119 E C 1.560 178.436 176.600 0.461 0.000 0.997 119 E CA 2.242 58.828 56.400 0.309 0.000 0.810 119 E CB -0.165 29.638 29.700 0.172 0.000 0.738 119 E HN 0.725 nan 8.360 nan 0.000 0.467 120 E N -1.057 119.306 120.200 0.270 0.000 2.072 120 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 120 E C 0.776 177.410 176.600 0.056 0.000 0.985 120 E CA 0.962 57.457 56.400 0.159 0.000 0.801 120 E CB 0.056 29.801 29.700 0.074 0.000 0.750 120 E HN 0.272 nan 8.360 nan 0.000 0.452 121 G N -0.842 108.021 108.800 0.105 0.000 2.336 121 G HA2 0.236 4.195 3.960 -0.002 0.000 0.286 121 G HA3 0.236 4.195 3.960 -0.002 0.000 0.286 121 G C -1.291 173.662 174.900 0.088 0.000 1.269 121 G CA -0.301 44.720 45.100 -0.131 0.000 0.873 121 G HN 0.398 nan 8.290 nan 0.000 0.494 122 V N -1.786 118.153 119.914 0.043 0.000 2.513 122 V HA 0.848 4.967 4.120 -0.002 0.000 0.299 122 V C -0.149 175.906 176.094 -0.065 0.000 1.035 122 V CA -0.418 61.887 62.300 0.009 0.000 0.889 122 V CB 1.366 33.156 31.823 -0.055 0.000 0.988 122 V HN 0.876 nan 8.190 nan 0.000 0.440 123 T N 6.471 120.975 114.554 -0.084 0.000 2.728 123 T HA 0.586 4.935 4.350 -0.002 0.000 0.296 123 T C -0.618 174.051 174.700 -0.052 0.000 0.940 123 T CA 0.341 62.438 62.100 -0.005 0.000 1.013 123 T CB 0.088 68.964 68.868 0.013 0.000 0.912 123 T HN 0.530 nan 8.240 nan 0.000 0.484 124 F N 2.452 122.489 119.950 0.146 0.000 2.422 124 F HA 0.443 4.970 4.527 -0.002 0.000 0.333 124 F C 0.751 176.675 175.800 0.207 0.000 1.095 124 F CA -0.960 57.150 58.000 0.184 0.000 1.038 124 F CB 1.399 40.582 39.000 0.305 0.000 1.156 124 F HN 0.269 nan 8.300 nan 0.000 0.483 125 K N 2.521 123.161 120.400 0.400 0.000 2.316 125 K HA 0.247 4.566 4.320 -0.002 0.000 0.267 125 K C -0.096 176.706 176.600 0.336 0.000 1.025 125 K CA -0.343 56.113 56.287 0.281 0.000 0.896 125 K CB 1.108 33.715 32.500 0.177 0.000 1.124 125 K HN 0.652 nan 8.250 nan 0.000 0.451 126 S N 3.968 119.860 115.700 0.321 0.000 2.931 126 S HA -0.124 4.345 4.470 -0.002 0.000 0.342 126 S C 1.381 176.070 174.600 0.149 0.000 1.220 126 S CA -0.113 58.213 58.200 0.210 0.000 1.045 126 S CB 0.040 63.301 63.200 0.103 0.000 0.758 126 S HN 0.805 nan 8.310 nan 0.000 0.508 127 H N 4.496 123.687 119.070 0.201 0.000 2.561 127 H HA 0.010 4.565 4.556 -0.002 0.000 0.278 127 H C 0.933 176.332 175.328 0.117 0.000 1.014 127 H CA 1.296 57.442 56.048 0.163 0.000 1.211 127 H CB -0.238 29.636 29.762 0.187 0.000 1.365 127 H HN 0.666 nan 8.280 nan 0.000 0.594 128 L N -2.723 118.267 121.223 -0.388 0.000 2.993 128 L HA 0.458 4.797 4.340 -0.002 0.000 0.264 128 L C 0.729 177.530 176.870 -0.115 0.000 1.154 128 L CA 0.336 55.026 54.840 -0.250 0.000 0.972 128 L CB 0.370 42.205 42.059 -0.374 0.000 1.373 128 L HN -0.056 nan 8.230 nan 0.000 0.564 129 D N -0.300 120.052 120.400 -0.079 0.000 2.448 129 D HA 0.342 4.981 4.640 -0.002 0.000 0.256 129 D C 1.798 178.109 176.300 0.019 0.000 1.108 129 D CA 1.059 55.048 54.000 -0.019 0.000 0.848 129 D CB 0.918 41.715 40.800 -0.006 0.000 1.281 129 D HN 0.294 nan 8.370 nan 0.000 0.509 130 G N 0.476 109.302 108.800 0.044 0.000 2.304 130 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.252 130 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.252 130 G C 0.555 175.496 174.900 0.068 0.000 1.014 130 G CA 0.728 45.866 45.100 0.062 0.000 0.619 130 G HN 0.704 nan 8.290 nan 0.000 0.525 131 S N 0.116 115.854 115.700 0.063 0.000 2.569 131 S HA 0.434 4.903 4.470 -0.002 0.000 0.274 131 S C 0.418 175.025 174.600 0.012 0.000 1.353 131 S CA 0.424 58.630 58.200 0.011 0.000 1.023 131 S CB 1.520 64.722 63.200 0.004 0.000 0.876 131 S HN 0.763 nan 8.310 nan 0.000 0.540 132 R N 0.950 121.367 120.500 -0.140 0.000 2.457 132 R HA 0.403 4.742 4.340 -0.002 0.000 0.284 132 R C -0.778 175.296 176.300 -0.376 0.000 1.024 132 R CA -0.462 55.576 56.100 -0.103 0.000 1.025 132 R CB 0.476 30.734 30.300 -0.070 0.000 1.063 132 R HN 0.811 nan 8.270 nan 0.000 0.493 133 H N 3.148 122.279 119.070 0.101 0.000 2.954 133 H HA 0.193 4.748 4.556 -0.002 0.000 0.361 133 H C -0.987 174.405 175.328 0.108 0.000 1.122 133 H CA -0.734 55.368 56.048 0.091 0.000 1.217 133 H CB 1.932 31.755 29.762 0.102 0.000 1.776 133 H HN 0.285 nan 8.280 nan 0.000 0.533 134 M N 3.686 123.376 119.600 0.150 0.000 2.061 134 M HA 0.159 4.637 4.480 -0.002 0.000 0.346 134 M C -1.074 175.239 176.300 0.022 0.000 1.112 134 M CA -1.035 54.307 55.300 0.070 0.000 1.021 134 M CB 0.075 32.681 32.600 0.010 0.000 1.530 134 M HN 0.399 nan 8.290 nan 0.000 0.437 135 L N 6.032 127.262 121.223 0.011 0.000 2.314 135 L HA 0.401 4.739 4.340 -0.002 0.000 0.275 135 L C -0.052 176.469 176.870 -0.582 0.000 1.068 135 L CA 0.120 54.847 54.840 -0.189 0.000 0.894 135 L CB 0.276 42.346 42.059 0.018 0.000 1.275 135 L HN 0.750 nan 8.230 nan 0.000 0.432 136 S N 3.653 119.032 115.700 -0.535 0.000 2.713 136 S HA 0.639 5.107 4.470 -0.002 0.000 0.283 136 S C -1.999 172.144 174.600 -0.762 0.000 1.161 136 S CA -1.243 56.586 58.200 -0.618 0.000 0.999 136 S CB 1.185 64.204 63.200 -0.301 0.000 1.039 136 S HN 0.383 nan 8.310 nan 0.000 0.548 137 P HA -0.148 nan 4.420 nan 0.000 0.215 137 P C 1.423 178.638 177.300 -0.141 0.000 1.153 137 P CA 1.355 64.305 63.100 -0.250 0.000 0.853 137 P CB -0.009 31.658 31.700 -0.055 0.000 0.788 138 E N -0.122 120.006 120.200 -0.121 0.000 2.031 138 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 138 E C 2.114 178.666 176.600 -0.080 0.000 0.994 138 E CA 1.231 57.596 56.400 -0.059 0.000 0.800 138 E CB -1.025 28.649 29.700 -0.043 0.000 0.752 138 E HN 0.101 nan 8.360 nan 0.000 0.447 139 R N 1.507 121.925 120.500 -0.138 0.000 2.091 139 R HA -0.077 4.262 4.340 -0.002 0.000 0.238 139 R C 2.460 178.687 176.300 -0.121 0.000 1.136 139 R CA 1.872 57.898 56.100 -0.123 0.000 0.959 139 R CB -1.081 29.131 30.300 -0.148 0.000 0.856 139 R HN 0.181 nan 8.270 nan 0.000 0.437 140 S N -0.423 115.154 115.700 -0.206 0.000 2.370 140 S HA -0.066 4.403 4.470 -0.002 0.000 0.226 140 S C 1.792 176.393 174.600 0.000 0.000 1.033 140 S CA 1.351 59.474 58.200 -0.130 0.000 1.011 140 S CB -0.231 62.859 63.200 -0.183 0.000 0.852 140 S HN 0.334 nan 8.310 nan 0.000 0.457 141 I N 1.619 122.205 120.570 0.027 0.000 2.353 141 I HA -0.063 4.106 4.170 -0.002 0.000 0.248 141 I C 2.502 178.671 176.117 0.087 0.000 1.119 141 I CA 1.251 62.610 61.300 0.098 0.000 1.417 141 I CB -1.517 36.560 38.000 0.128 0.000 1.078 141 I HN 0.525 nan 8.210 nan 0.000 0.421 142 E N 1.413 121.639 120.200 0.045 0.000 2.077 142 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 142 E C 2.395 179.038 176.600 0.072 0.000 0.989 142 E CA 1.130 57.570 56.400 0.066 0.000 0.800 142 E CB 0.022 29.737 29.700 0.025 0.000 0.746 142 E HN 0.422 nan 8.360 nan 0.000 0.452 143 I N 0.894 121.477 120.570 0.022 0.000 2.142 143 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 143 I C 2.645 178.773 176.117 0.017 0.000 1.078 143 I CA 1.407 62.705 61.300 -0.003 0.000 1.343 143 I CB -0.312 37.671 38.000 -0.028 0.000 1.046 143 I HN 0.200 nan 8.210 nan 0.000 0.405 144 Q N -0.527 119.306 119.800 0.055 0.000 2.181 144 Q HA -0.296 4.043 4.340 -0.002 0.000 0.205 144 Q C 2.095 178.152 176.000 0.094 0.000 0.980 144 Q CA 1.847 57.696 55.803 0.077 0.000 0.862 144 Q CB -0.304 28.503 28.738 0.115 0.000 0.905 144 Q HN 0.570 nan 8.270 nan 0.000 0.429 145 H N 0.576 119.653 119.070 0.012 0.000 2.333 145 H HA -0.029 4.526 4.556 -0.002 0.000 0.302 145 H C 1.765 177.088 175.328 -0.009 0.000 1.075 145 H CA 1.338 57.379 56.048 -0.011 0.000 1.348 145 H CB -0.224 29.511 29.762 -0.045 0.000 1.393 145 H HN 0.116 nan 8.280 nan 0.000 0.509 146 L N -0.083 121.018 121.223 -0.204 0.000 2.079 146 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 146 L C 2.481 179.247 176.870 -0.175 0.000 1.081 146 L CA 1.203 55.898 54.840 -0.242 0.000 0.752 146 L CB -0.416 41.573 42.059 -0.117 0.000 0.896 146 L HN 0.328 nan 8.230 nan 0.000 0.433 147 L N -0.636 120.531 121.223 -0.093 0.000 2.156 147 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 147 L C 1.489 178.362 176.870 0.005 0.000 1.095 147 L CA 0.827 55.641 54.840 -0.044 0.000 0.770 147 L CB -0.647 41.402 42.059 -0.017 0.000 0.914 147 L HN 0.521 nan 8.230 nan 0.000 0.439 148 G N 0.577 109.371 108.800 -0.009 0.000 2.165 148 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.226 148 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.226 148 G C 0.351 175.368 174.900 0.195 0.000 1.035 148 G CA 0.250 45.385 45.100 0.059 0.000 0.744 148 G HN 0.447 nan 8.290 nan 0.000 0.501 149 S N -0.818 114.974 115.700 0.153 0.000 2.580 149 S HA 0.428 4.896 4.470 -0.002 0.000 0.266 149 S C 0.916 175.639 174.600 0.204 0.000 1.354 149 S CA 0.403 58.708 58.200 0.176 0.000 1.008 149 S CB 1.491 64.744 63.200 0.088 0.000 0.898 149 S HN 0.189 nan 8.310 nan 0.000 0.555 150 D N 0.237 120.761 120.400 0.206 0.000 2.259 150 D HA 0.188 4.827 4.640 -0.002 0.000 0.216 150 D C 0.296 176.688 176.300 0.153 0.000 0.961 150 D CA 0.899 55.014 54.000 0.192 0.000 0.878 150 D CB 0.165 41.091 40.800 0.210 0.000 1.009 150 D HN 0.495 nan 8.370 nan 0.000 0.490 151 I N 2.251 122.857 120.570 0.060 0.000 2.354 151 I HA 0.153 4.322 4.170 -0.002 0.000 0.286 151 I C -0.438 175.644 176.117 -0.057 0.000 1.007 151 I CA -0.546 60.710 61.300 -0.073 0.000 1.167 151 I CB 2.267 40.089 38.000 -0.296 0.000 1.320 151 I HN -0.349 nan 8.210 nan 0.000 0.458 152 V N 6.989 126.924 119.914 0.034 0.000 2.481 152 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 152 V C 0.368 176.478 176.094 0.027 0.000 1.042 152 V CA -0.530 61.828 62.300 0.097 0.000 0.928 152 V CB 1.623 33.627 31.823 0.302 0.000 0.986 152 V HN 0.571 nan 8.190 nan 0.000 0.462 153 M N 3.528 123.157 119.600 0.048 0.000 2.300 153 M HA 0.548 5.026 4.480 -0.002 0.000 0.348 153 M C 0.251 176.599 176.300 0.079 0.000 1.151 153 M CA -0.496 54.830 55.300 0.043 0.000 1.046 153 M CB 1.348 33.981 32.600 0.054 0.000 1.647 153 M HN 0.727 nan 8.290 nan 0.000 0.451 154 A N 2.573 125.406 122.820 0.021 0.000 2.425 154 A HA 0.334 4.653 4.320 -0.002 0.000 0.242 154 A C -0.486 177.196 177.584 0.164 0.000 1.077 154 A CA -0.220 51.867 52.037 0.084 0.000 0.781 154 A CB 0.055 19.031 19.000 -0.040 0.000 1.020 154 A HN 0.666 nan 8.150 nan 0.000 0.494 155 F N 2.420 122.419 119.950 0.081 0.000 2.456 155 F HA 0.441 4.967 4.527 -0.002 0.000 0.358 155 F C 0.305 176.239 175.800 0.222 0.000 1.095 155 F CA -0.474 57.575 58.000 0.083 0.000 1.216 155 F CB 0.585 39.557 39.000 -0.047 0.000 1.125 155 F HN 0.753 nan 8.300 nan 0.000 0.549 156 D N 3.687 123.777 120.400 -0.517 0.000 2.752 156 D HA 0.208 4.847 4.640 -0.002 0.000 0.313 156 D C -1.674 174.456 176.300 -0.283 0.000 1.225 156 D CA -0.638 53.243 54.000 -0.198 0.000 0.976 156 D CB 1.433 42.186 40.800 -0.079 0.000 1.443 156 D HN 0.509 nan 8.370 nan 0.000 0.515 157 E N 0.121 120.273 120.200 -0.080 0.000 2.186 157 E HA 0.269 4.618 4.350 -0.002 0.000 0.255 157 E C -0.986 175.588 176.600 -0.043 0.000 0.881 157 E CA -0.655 55.717 56.400 -0.046 0.000 0.752 157 E CB 1.247 30.925 29.700 -0.037 0.000 1.176 157 E HN 0.528 nan 8.360 nan 0.000 0.421 158 C N 5.357 124.642 119.300 -0.024 0.000 2.709 158 C HA 0.121 4.580 4.460 -0.002 0.000 0.388 158 C C 0.580 175.565 174.990 -0.008 0.000 1.307 158 C CA -0.002 59.017 59.018 0.003 0.000 1.466 158 C CB -1.826 25.945 27.740 0.050 0.000 2.218 158 C HN 0.581 nan 8.230 nan 0.000 0.599 159 T N 10.275 124.829 114.554 -0.000 0.000 2.866 159 T HA 0.137 4.485 4.350 -0.002 0.000 0.293 159 T C -1.677 173.046 174.700 0.038 0.000 1.005 159 T CA 0.030 62.138 62.100 0.014 0.000 1.162 159 T CB 0.317 69.205 68.868 0.032 0.000 0.968 159 T HN 0.692 nan 8.240 nan 0.000 0.530 160 P HA 0.183 nan 4.420 nan 0.000 0.272 160 P C -1.240 176.137 177.300 0.128 0.000 1.240 160 P CA -0.446 62.685 63.100 0.053 0.000 0.791 160 P CB 0.584 32.291 31.700 0.013 0.000 0.978 161 Y N 0.675 120.967 120.300 -0.014 0.000 2.442 161 Y HA 0.488 5.037 4.550 -0.002 0.000 0.344 161 Y C -2.265 173.631 175.900 -0.007 0.000 0.976 161 Y CA -2.208 55.884 58.100 -0.013 0.000 1.040 161 Y CB 0.683 39.129 38.460 -0.023 0.000 1.228 161 Y HN 0.323 nan 8.280 nan 0.000 0.451 162 P HA 0.638 nan 4.420 nan 0.000 0.274 162 P C -1.719 175.445 177.300 -0.226 0.000 1.260 162 P CA -0.433 62.145 63.100 -0.871 0.000 0.793 162 P CB 0.726 32.032 31.700 -0.657 0.000 1.048 163 A N -0.217 122.565 122.820 -0.063 0.000 2.465 163 A HA 0.557 4.876 4.320 -0.002 0.000 0.292 163 A C -0.172 177.535 177.584 0.205 0.000 1.041 163 A CA -0.567 51.523 52.037 0.088 0.000 0.718 163 A CB 0.611 19.704 19.000 0.155 0.000 1.266 163 A HN 0.614 nan 8.150 nan 0.000 0.403 164 T N 0.695 115.316 114.554 0.111 0.000 2.926 164 T HA 0.378 4.727 4.350 -0.002 0.000 0.307 164 T C -1.724 172.996 174.700 0.033 0.000 1.059 164 T CA -0.811 61.334 62.100 0.074 0.000 1.122 164 T CB 0.580 69.449 68.868 0.002 0.000 0.972 164 T HN 0.242 nan 8.240 nan 0.000 0.545 165 P HA -0.081 nan 4.420 nan 0.000 0.220 165 P C 1.481 178.652 177.300 -0.216 0.000 1.144 165 P CA 0.902 63.689 63.100 -0.521 0.000 0.800 165 P CB -0.023 31.262 31.700 -0.693 0.000 0.772 166 S N -0.463 115.163 115.700 -0.123 0.000 2.345 166 S HA -0.127 4.342 4.470 -0.002 0.000 0.219 166 S C 2.042 176.615 174.600 -0.045 0.000 1.031 166 S CA 1.085 59.237 58.200 -0.079 0.000 0.984 166 S CB -0.665 62.497 63.200 -0.063 0.000 0.874 166 S HN 0.074 nan 8.310 nan 0.000 0.451 167 R N 2.427 122.916 120.500 -0.019 0.000 2.073 167 R HA 0.084 4.422 4.340 -0.002 0.000 0.234 167 R C 2.192 178.500 176.300 0.012 0.000 1.134 167 R CA 1.732 57.828 56.100 -0.006 0.000 0.952 167 R CB -1.150 29.155 30.300 0.008 0.000 0.850 167 R HN 0.322 nan 8.270 nan 0.000 0.433 168 A N 0.144 123.006 122.820 0.070 0.000 1.978 168 A HA -0.068 4.251 4.320 -0.002 0.000 0.220 168 A C 2.346 179.964 177.584 0.058 0.000 1.170 168 A CA 1.897 54.007 52.037 0.122 0.000 0.636 168 A CB -0.970 18.230 19.000 0.333 0.000 0.810 168 A HN 0.534 nan 8.150 nan 0.000 0.448 169 A N 0.158 122.982 122.820 0.007 0.000 1.855 169 A HA -0.006 4.313 4.320 -0.002 0.000 0.213 169 A C 2.528 180.083 177.584 -0.048 0.000 1.195 169 A CA 2.057 54.080 52.037 -0.024 0.000 0.610 169 A CB -1.022 17.945 19.000 -0.055 0.000 0.837 169 A HN 0.930 nan 8.150 nan 0.000 0.444 170 S N -0.230 115.435 115.700 -0.059 0.000 2.359 170 S HA -0.197 4.272 4.470 -0.002 0.000 0.224 170 S C 2.197 176.721 174.600 -0.126 0.000 1.035 170 S CA 1.827 59.976 58.200 -0.085 0.000 1.018 170 S CB -0.991 62.164 63.200 -0.075 0.000 0.876 170 S HN 0.576 nan 8.310 nan 0.000 0.448 171 S N 1.347 116.981 115.700 -0.109 0.000 2.359 171 S HA -0.142 4.327 4.470 -0.002 0.000 0.224 171 S C 2.015 176.513 174.600 -0.170 0.000 1.035 171 S CA 1.683 59.794 58.200 -0.149 0.000 1.018 171 S CB -0.631 62.520 63.200 -0.081 0.000 0.876 171 S HN 0.558 nan 8.310 nan 0.000 0.448 172 M N 1.161 120.704 119.600 -0.094 0.000 2.086 172 M HA -0.079 4.400 4.480 -0.002 0.000 0.261 172 M C 1.843 178.082 176.300 -0.101 0.000 1.067 172 M CA 1.937 57.193 55.300 -0.073 0.000 1.116 172 M CB -1.107 31.485 32.600 -0.013 0.000 1.348 172 M HN 0.410 nan 8.290 nan 0.000 0.407 173 E N -0.403 119.735 120.200 -0.103 0.000 2.150 173 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 173 E C 2.173 178.667 176.600 -0.177 0.000 0.985 173 E CA 1.089 57.427 56.400 -0.102 0.000 0.814 173 E CB -0.209 29.443 29.700 -0.080 0.000 0.752 173 E HN 0.505 nan 8.360 nan 0.000 0.466 174 R N 0.507 120.827 120.500 -0.300 0.000 2.092 174 R HA -0.083 4.255 4.340 -0.002 0.000 0.231 174 R C 2.207 178.081 176.300 -0.710 0.000 1.119 174 R CA 1.388 57.161 56.100 -0.545 0.000 0.970 174 R CB 0.027 29.887 30.300 -0.733 0.000 0.864 174 R HN 0.004 nan 8.270 nan 0.000 0.440 175 S N 0.565 115.971 115.700 -0.489 0.000 2.356 175 S HA -0.121 4.347 4.470 -0.002 0.000 0.223 175 S C 1.879 176.477 174.600 -0.004 0.000 1.032 175 S CA 1.303 59.371 58.200 -0.221 0.000 1.005 175 S CB -0.082 63.046 63.200 -0.121 0.000 0.867 175 S HN 0.271 nan 8.310 nan 0.000 0.449 176 M N 1.295 120.881 119.600 -0.022 0.000 2.149 176 M HA -0.033 4.446 4.480 -0.002 0.000 0.261 176 M C 2.034 178.400 176.300 0.109 0.000 1.064 176 M CA 1.364 56.702 55.300 0.064 0.000 1.102 176 M CB -1.244 31.382 32.600 0.043 0.000 1.369 176 M HN 0.264 nan 8.290 nan 0.000 0.408 177 R N -1.287 119.244 120.500 0.052 0.000 2.075 177 R HA -0.176 4.163 4.340 -0.002 0.000 0.232 177 R C 2.094 178.569 176.300 0.291 0.000 1.126 177 R CA 1.233 57.404 56.100 0.118 0.000 0.963 177 R CB -0.254 30.076 30.300 0.051 0.000 0.858 177 R HN 0.392 nan 8.270 nan 0.000 0.435 178 W N 0.579 121.943 121.300 0.107 0.000 2.392 178 W HA 0.021 4.680 4.660 -0.001 0.000 0.279 178 W C 2.293 178.915 176.519 0.170 0.000 1.225 178 W CA 0.550 57.987 57.345 0.154 0.000 1.233 178 W CB -0.780 28.780 29.460 0.166 0.000 1.122 178 W HN 0.176 nan 8.180 nan 0.000 0.561 179 A N 0.294 123.339 122.820 0.375 0.000 1.873 179 A HA -0.212 4.107 4.320 -0.002 0.000 0.215 179 A C 2.048 179.858 177.584 0.377 0.000 1.186 179 A CA 2.215 54.463 52.037 0.351 0.000 0.616 179 A CB -0.698 18.491 19.000 0.315 0.000 0.823 179 A HN 0.103 nan 8.150 nan 0.000 0.442 180 K N 0.133 120.699 120.400 0.278 0.000 2.063 180 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 180 K C 2.095 178.796 176.600 0.169 0.000 1.048 180 K CA 1.799 58.194 56.287 0.180 0.000 0.928 180 K CB -0.333 32.247 32.500 0.133 0.000 0.713 180 K HN 0.451 nan 8.250 nan 0.000 0.442 181 R N -0.308 120.314 120.500 0.204 0.000 2.096 181 R HA -0.037 4.302 4.340 -0.002 0.000 0.235 181 R C 2.446 178.846 176.300 0.166 0.000 1.127 181 R CA 1.600 57.802 56.100 0.170 0.000 0.968 181 R CB -0.317 30.095 30.300 0.186 0.000 0.861 181 R HN 0.134 nan 8.270 nan 0.000 0.440 182 S N 0.402 116.234 115.700 0.220 0.000 2.356 182 S HA -0.160 4.308 4.470 -0.002 0.000 0.223 182 S C 1.818 176.560 174.600 0.236 0.000 1.032 182 S CA 1.375 59.712 58.200 0.229 0.000 1.005 182 S CB -0.214 63.149 63.200 0.271 0.000 0.867 182 S HN 0.183 nan 8.310 nan 0.000 0.449 183 R N 2.131 122.765 120.500 0.224 0.000 2.105 183 R HA -0.108 4.231 4.340 -0.002 0.000 0.239 183 R C 1.305 177.683 176.300 0.131 0.000 1.135 183 R CA 1.897 58.067 56.100 0.118 0.000 0.967 183 R CB -1.028 29.218 30.300 -0.090 0.000 0.861 183 R HN 0.296 nan 8.270 nan 0.000 0.442 184 D N -0.157 120.309 120.400 0.110 0.000 2.149 184 D HA -0.028 4.611 4.640 -0.002 0.000 0.201 184 D C 1.695 178.051 176.300 0.094 0.000 0.972 184 D CA 1.542 55.593 54.000 0.086 0.000 0.835 184 D CB -0.342 40.498 40.800 0.066 0.000 0.966 184 D HN 0.363 nan 8.370 nan 0.000 0.476 185 A N 0.664 123.552 122.820 0.113 0.000 1.877 185 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 185 A C 2.111 179.751 177.584 0.092 0.000 1.186 185 A CA 0.950 53.037 52.037 0.083 0.000 0.620 185 A CB -1.047 18.005 19.000 0.087 0.000 0.822 185 A HN 0.217 nan 8.150 nan 0.000 0.443 186 F N 1.377 121.337 119.950 0.017 0.000 2.069 186 F HA -0.226 4.299 4.527 -0.002 0.000 0.298 186 F C 1.759 177.547 175.800 -0.020 0.000 1.113 186 F CA 2.350 60.355 58.000 0.008 0.000 1.214 186 F CB -0.153 38.875 39.000 0.046 0.000 0.978 186 F HN 0.256 nan 8.300 nan 0.000 0.474 187 D N -0.301 120.239 120.400 0.234 0.000 2.310 187 D HA -0.135 4.503 4.640 -0.002 0.000 0.212 187 D C 2.457 178.745 176.300 -0.019 0.000 0.965 187 D CA 1.315 55.377 54.000 0.103 0.000 0.879 187 D CB -0.489 40.383 40.800 0.120 0.000 0.921 187 D HN 0.435 nan 8.370 nan 0.000 0.510 188 S N 0.168 115.848 115.700 -0.034 0.000 2.423 188 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 188 S C 1.180 175.712 174.600 -0.114 0.000 1.014 188 S CA 0.347 58.512 58.200 -0.058 0.000 0.965 188 S CB -0.059 63.114 63.200 -0.043 0.000 0.785 188 S HN 0.092 nan 8.310 nan 0.000 0.495 189 R N 1.329 121.709 120.500 -0.200 0.000 2.233 189 R HA 0.369 4.708 4.340 -0.002 0.000 0.334 189 R C 0.662 176.809 176.300 -0.255 0.000 1.037 189 R CA -0.304 55.633 56.100 -0.271 0.000 0.920 189 R CB 0.768 30.782 30.300 -0.477 0.000 1.137 189 R HN 0.280 nan 8.270 nan 0.000 0.492 190 K N 1.205 121.511 120.400 -0.156 0.000 2.147 190 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 190 K C 1.572 178.101 176.600 -0.118 0.000 1.049 190 K CA 0.927 57.145 56.287 -0.114 0.000 0.936 190 K CB 0.220 32.683 32.500 -0.062 0.000 0.722 190 K HN 0.480 nan 8.250 nan 0.000 0.446 191 E N 1.255 121.380 120.200 -0.124 0.000 2.130 191 E HA -0.266 4.083 4.350 -0.002 0.000 0.196 191 E C 1.992 178.540 176.600 -0.088 0.000 0.998 191 E CA 1.531 57.889 56.400 -0.071 0.000 0.806 191 E CB 0.170 29.853 29.700 -0.027 0.000 0.738 191 E HN 0.395 nan 8.360 nan 0.000 0.459 192 Q N -0.451 119.207 119.800 -0.237 0.000 2.036 192 Q HA 0.020 4.359 4.340 -0.002 0.000 0.195 192 Q C 2.076 177.831 176.000 -0.407 0.000 0.971 192 Q CA 1.084 56.697 55.803 -0.317 0.000 0.826 192 Q CB -0.198 28.205 28.738 -0.558 0.000 0.896 192 Q HN 0.186 nan 8.270 nan 0.000 0.449 193 A N 0.667 123.173 122.820 -0.523 0.000 2.139 193 A HA -0.223 4.096 4.320 -0.002 0.000 0.221 193 A C 1.578 179.179 177.584 0.028 0.000 1.159 193 A CA 1.752 53.641 52.037 -0.246 0.000 0.662 193 A CB -0.440 18.500 19.000 -0.101 0.000 0.796 193 A HN 0.576 nan 8.150 nan 0.000 0.463 194 E N -1.184 119.007 120.200 -0.015 0.000 2.447 194 E HA 0.020 4.369 4.350 -0.002 0.000 0.195 194 E C 0.801 177.440 176.600 0.066 0.000 1.028 194 E CA 0.215 56.638 56.400 0.038 0.000 0.876 194 E CB 0.160 29.868 29.700 0.014 0.000 0.885 194 E HN 0.595 nan 8.360 nan 0.000 0.500 195 N N -0.526 118.212 118.700 0.064 0.000 2.297 195 N HA 0.126 4.865 4.740 -0.002 0.000 0.208 195 N C 0.129 175.728 175.510 0.148 0.000 1.176 195 N CA 0.181 53.285 53.050 0.090 0.000 0.882 195 N CB 1.059 39.579 38.487 0.056 0.000 1.134 195 N HN -0.040 nan 8.380 nan 0.000 0.489 196 A N 0.712 123.646 122.820 0.190 0.000 2.326 196 A HA 0.884 5.203 4.320 -0.002 0.000 0.303 196 A C -0.589 177.231 177.584 0.393 0.000 1.164 196 A CA -0.302 51.912 52.037 0.295 0.000 0.929 196 A CB 0.855 20.050 19.000 0.324 0.000 1.363 196 A HN 0.122 nan 8.150 nan 0.000 0.498 197 A N -1.154 121.833 122.820 0.278 0.000 2.454 197 A HA 0.692 5.011 4.320 -0.002 0.000 0.302 197 A C -1.471 176.004 177.584 -0.181 0.000 1.079 197 A CA -0.400 51.608 52.037 -0.049 0.000 0.731 197 A CB 1.333 20.097 19.000 -0.393 0.000 1.299 197 A HN 1.431 nan 8.150 nan 0.000 0.413 198 L N 1.295 122.249 121.223 -0.448 0.000 2.356 198 L HA 0.824 5.163 4.340 -0.002 0.000 0.277 198 L C -1.813 175.034 176.870 -0.038 0.000 0.996 198 L CA -0.301 54.284 54.840 -0.426 0.000 0.822 198 L CB 1.133 42.587 42.059 -1.009 0.000 1.256 198 L HN 0.560 nan 8.230 nan 0.000 0.413 199 F N 2.298 122.048 119.950 -0.334 0.000 2.492 199 F HA 0.800 5.326 4.527 -0.002 0.000 0.327 199 F C 0.866 176.229 175.800 -0.728 0.000 1.079 199 F CA -0.753 56.994 58.000 -0.422 0.000 0.967 199 F CB 2.142 41.002 39.000 -0.235 0.000 1.169 199 F HN 0.539 nan 8.300 nan 0.000 0.472 200 G N 2.490 110.661 108.800 -1.049 0.000 2.417 200 G HA2 0.684 4.643 3.960 -0.002 0.000 0.334 200 G HA3 0.684 4.643 3.960 -0.002 0.000 0.334 200 G C -1.200 173.413 174.900 -0.477 0.000 1.150 200 G CA -0.654 43.651 45.100 -1.326 0.000 0.923 200 G HN 0.522 nan 8.290 nan 0.000 0.485 201 I N 0.621 121.017 120.570 -0.290 0.000 2.378 201 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 201 I C 0.170 176.246 176.117 -0.069 0.000 0.992 201 I CA -0.619 60.604 61.300 -0.129 0.000 1.154 201 I CB 2.074 40.014 38.000 -0.100 0.000 1.315 201 I HN 0.390 nan 8.210 nan 0.000 0.448 202 Q N 5.654 125.437 119.800 -0.030 0.000 2.261 202 Q HA 0.306 4.645 4.340 -0.002 0.000 0.252 202 Q C -0.890 175.106 176.000 -0.006 0.000 0.915 202 Q CA -0.445 55.360 55.803 0.004 0.000 0.915 202 Q CB 1.364 30.116 28.738 0.024 0.000 1.204 202 Q HN 0.547 nan 8.270 nan 0.000 0.421 203 Q N 1.108 120.913 119.800 0.008 0.000 3.304 203 Q HA 0.525 4.864 4.340 -0.002 0.000 0.269 203 Q C 0.076 176.101 176.000 0.042 0.000 1.025 203 Q CA 0.072 55.881 55.803 0.011 0.000 0.836 203 Q CB 1.112 29.846 28.738 -0.006 0.000 1.831 203 Q HN 0.962 nan 8.270 nan 0.000 0.455 204 G N 0.008 108.844 108.800 0.060 0.000 2.154 204 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.186 204 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.186 204 G C 0.385 175.373 174.900 0.147 0.000 1.000 204 G CA 1.159 46.330 45.100 0.119 0.000 0.664 204 G HN 0.798 nan 8.290 nan 0.000 0.513 205 S N -2.291 113.453 115.700 0.073 0.000 4.054 205 S HA -0.380 4.088 4.470 -0.002 0.000 0.618 205 S C 1.862 176.402 174.600 -0.100 0.000 2.026 205 S CA 3.621 61.818 58.200 -0.005 0.000 4.205 205 S CB -1.230 61.979 63.200 0.015 0.000 0.233 205 S HN 2.058 nan 8.310 nan 0.000 0.612 206 V N -0.420 119.286 119.914 -0.347 0.000 3.376 206 V HA 0.568 4.687 4.120 -0.002 0.000 0.313 206 V C 0.175 176.139 176.094 -0.216 0.000 1.393 206 V CA 0.209 62.337 62.300 -0.287 0.000 1.125 206 V CB -0.400 31.226 31.823 -0.329 0.000 1.037 206 V HN 0.472 nan 8.190 nan 0.000 0.440 207 F N 2.758 122.801 119.950 0.155 0.000 2.371 207 F HA 0.470 4.997 4.527 -0.001 0.000 0.363 207 F C 1.730 177.536 175.800 0.011 0.000 1.122 207 F CA -0.875 57.172 58.000 0.078 0.000 1.129 207 F CB 1.096 40.117 39.000 0.034 0.000 1.173 207 F HN 0.301 nan 8.300 nan 0.000 0.489 208 E N 2.170 122.329 120.200 -0.069 0.000 2.118 208 E HA -0.286 4.063 4.350 -0.002 0.000 0.195 208 E C 1.621 178.096 176.600 -0.209 0.000 0.992 208 E CA 1.653 57.762 56.400 -0.485 0.000 0.804 208 E CB -0.358 28.312 29.700 -1.717 0.000 0.741 208 E HN 0.661 nan 8.360 nan 0.000 0.458 209 N N 2.185 120.815 118.700 -0.117 0.000 2.104 209 N HA -0.218 4.520 4.740 -0.002 0.000 0.190 209 N C 2.028 177.528 175.510 -0.018 0.000 1.024 209 N CA 1.604 54.611 53.050 -0.072 0.000 0.853 209 N CB -0.589 37.863 38.487 -0.057 0.000 1.008 209 N HN 0.345 nan 8.380 nan 0.000 0.424 210 L N 0.059 121.308 121.223 0.043 0.000 2.056 210 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 210 L C 2.947 179.857 176.870 0.066 0.000 1.078 210 L CA 0.828 55.708 54.840 0.066 0.000 0.749 210 L CB -0.368 41.777 42.059 0.143 0.000 0.901 210 L HN 0.106 nan 8.230 nan 0.000 0.433 211 R N 0.091 120.645 120.500 0.091 0.000 2.096 211 R HA -0.232 4.107 4.340 -0.002 0.000 0.240 211 R C 2.175 178.510 176.300 0.059 0.000 1.139 211 R CA 1.629 57.791 56.100 0.103 0.000 0.952 211 R CB -0.617 29.807 30.300 0.208 0.000 0.854 211 R HN 0.344 nan 8.270 nan 0.000 0.436 212 Q N 1.116 120.929 119.800 0.021 0.000 2.002 212 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 212 Q C 2.084 178.090 176.000 0.010 0.000 0.988 212 Q CA 2.239 58.044 55.803 0.003 0.000 0.843 212 Q CB -0.398 28.322 28.738 -0.030 0.000 0.908 212 Q HN 0.399 nan 8.270 nan 0.000 0.420 213 Q N -0.757 119.048 119.800 0.008 0.000 2.133 213 Q HA -0.229 4.110 4.340 -0.002 0.000 0.208 213 Q C 2.113 178.128 176.000 0.026 0.000 0.991 213 Q CA 2.014 57.824 55.803 0.011 0.000 0.867 213 Q CB -0.488 28.253 28.738 0.004 0.000 0.911 213 Q HN 0.442 nan 8.270 nan 0.000 0.417 214 S N -0.777 114.944 115.700 0.035 0.000 2.368 214 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 214 S C 1.926 176.565 174.600 0.065 0.000 1.029 214 S CA 1.091 59.319 58.200 0.046 0.000 0.988 214 S CB -0.377 62.849 63.200 0.044 0.000 0.838 214 S HN 0.562 nan 8.310 nan 0.000 0.462 215 A N 1.720 124.571 122.820 0.051 0.000 1.908 215 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 215 A C 1.906 179.519 177.584 0.048 0.000 1.181 215 A CA 1.937 54.000 52.037 0.043 0.000 0.627 215 A CB -0.910 18.092 19.000 0.003 0.000 0.818 215 A HN 0.612 nan 8.150 nan 0.000 0.445 216 D N 0.093 120.514 120.400 0.036 0.000 2.117 216 D HA -0.055 4.584 4.640 -0.002 0.000 0.198 216 D C 2.257 178.598 176.300 0.068 0.000 0.982 216 D CA 1.440 55.462 54.000 0.036 0.000 0.828 216 D CB -0.440 40.372 40.800 0.020 0.000 0.967 216 D HN 0.441 nan 8.370 nan 0.000 0.464 217 A N 1.044 123.912 122.820 0.080 0.000 1.877 217 A HA -0.162 4.156 4.320 -0.002 0.000 0.216 217 A C 2.168 179.856 177.584 0.173 0.000 1.186 217 A CA 0.971 53.069 52.037 0.101 0.000 0.620 217 A CB -0.658 18.396 19.000 0.091 0.000 0.822 217 A HN 0.110 nan 8.150 nan 0.000 0.443 218 L N -0.320 121.045 121.223 0.236 0.000 1.989 218 L HA -0.162 4.177 4.340 -0.002 0.000 0.211 218 L C 3.002 180.169 176.870 0.496 0.000 1.071 218 L CA 2.101 57.206 54.840 0.441 0.000 0.749 218 L CB -1.265 41.050 42.059 0.426 0.000 0.890 218 L HN 0.414 nan 8.230 nan 0.000 0.431 219 A N -1.100 121.908 122.820 0.313 0.000 1.972 219 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 219 A C 2.265 179.929 177.584 0.134 0.000 1.169 219 A CA 1.684 53.848 52.037 0.210 0.000 0.635 219 A CB -0.481 18.532 19.000 0.020 0.000 0.810 219 A HN 0.454 nan 8.150 nan 0.000 0.446 220 E N 0.578 120.837 120.200 0.098 0.000 2.072 220 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 220 E C 1.672 178.274 176.600 0.002 0.000 0.985 220 E CA 1.536 57.963 56.400 0.045 0.000 0.801 220 E CB -0.410 29.316 29.700 0.043 0.000 0.750 220 E HN 0.648 nan 8.360 nan 0.000 0.452 221 I N -0.180 120.381 120.570 -0.014 0.000 2.252 221 I HA 0.030 4.198 4.170 -0.002 0.000 0.245 221 I C 1.014 176.927 176.117 -0.340 0.000 1.102 221 I CA 0.762 61.956 61.300 -0.177 0.000 1.385 221 I CB -0.615 37.238 38.000 -0.245 0.000 1.064 221 I HN 0.299 nan 8.210 nan 0.000 0.414 222 G N 1.395 110.011 108.800 -0.306 0.000 3.409 222 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.686 222 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.686 222 G C -0.878 173.630 174.900 -0.654 0.000 1.017 222 G CA -0.854 44.088 45.100 -0.264 0.000 0.854 222 G HN 0.067 nan 8.290 nan 0.000 0.508 223 F N 0.984 120.775 119.950 -0.266 0.000 2.588 223 F HA 0.504 5.029 4.527 -0.002 0.000 0.314 223 F C 1.083 176.540 175.800 -0.573 0.000 1.069 223 F CA -1.062 56.605 58.000 -0.556 0.000 0.931 223 F CB 1.766 40.228 39.000 -0.896 0.000 1.260 223 F HN 0.342 nan 8.300 nan 0.000 0.465 224 D N 0.976 121.162 120.400 -0.356 0.000 2.219 224 D HA 0.097 4.736 4.640 -0.002 0.000 0.205 224 D C 0.744 176.649 176.300 -0.659 0.000 0.970 224 D CA 1.084 54.826 54.000 -0.431 0.000 0.851 224 D CB 0.252 40.680 40.800 -0.620 0.000 0.943 224 D HN 0.600 nan 8.370 nan 0.000 0.488 225 G N -0.969 107.066 108.800 -1.275 0.000 2.704 225 G HA2 0.473 4.432 3.960 -0.002 0.000 0.293 225 G HA3 0.473 4.432 3.960 -0.002 0.000 0.293 225 G C -1.943 172.057 174.900 -1.499 0.000 1.421 225 G CA -0.691 43.284 45.100 -1.875 0.000 0.870 225 G HN -0.104 nan 8.290 nan 0.000 0.492 226 Y N 0.168 120.105 120.300 -0.605 0.000 2.350 226 Y HA 0.694 5.242 4.550 -0.002 0.000 0.338 226 Y C 0.556 176.448 175.900 -0.013 0.000 0.961 226 Y CA -0.706 57.262 58.100 -0.219 0.000 1.100 226 Y CB 2.284 40.702 38.460 -0.070 0.000 1.179 226 Y HN 0.796 nan 8.280 nan 0.000 0.454 227 A N 2.230 125.130 122.820 0.134 0.000 2.320 227 A HA 0.845 5.163 4.320 -0.002 0.000 0.334 227 A C -0.854 176.713 177.584 -0.029 0.000 1.147 227 A CA -0.808 51.278 52.037 0.082 0.000 0.820 227 A CB 0.791 19.792 19.000 0.003 0.000 1.218 227 A HN 0.706 nan 8.150 nan 0.000 0.482 228 V N 0.501 120.357 119.914 -0.097 0.000 2.347 228 V HA 0.793 4.912 4.120 -0.002 0.000 0.280 228 V C 0.467 176.480 176.094 -0.134 0.000 1.021 228 V CA 0.130 62.377 62.300 -0.087 0.000 0.847 228 V CB 0.418 32.196 31.823 -0.074 0.000 0.990 228 V HN 1.160 nan 8.190 nan 0.000 0.444 229 G N 2.473 111.215 108.800 -0.097 0.000 2.753 229 G HA2 0.636 4.595 3.960 -0.002 0.000 0.285 229 G HA3 0.636 4.595 3.960 -0.002 0.000 0.285 229 G C 0.869 175.741 174.900 -0.046 0.000 1.344 229 G CA -0.377 44.671 45.100 -0.087 0.000 1.050 229 G HN 1.963 nan 8.290 nan 0.000 0.532 230 G N -1.877 106.914 108.800 -0.016 0.000 2.189 230 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.267 230 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.267 230 G C 0.425 175.302 174.900 -0.037 0.000 0.975 230 G CA 0.884 45.980 45.100 -0.007 0.000 0.644 230 G HN 0.570 nan 8.290 nan 0.000 0.537 231 L N -1.041 120.153 121.223 -0.049 0.000 2.376 231 L HA 0.671 5.010 4.340 -0.002 0.000 0.267 231 L C 1.691 178.531 176.870 -0.049 0.000 1.035 231 L CA -0.558 54.233 54.840 -0.081 0.000 0.800 231 L CB 1.294 43.308 42.059 -0.076 0.000 1.290 231 L HN 1.172 nan 8.230 nan 0.000 0.462 232 A N 0.655 123.432 122.820 -0.072 0.000 2.687 232 A HA -0.151 4.168 4.320 -0.002 0.000 0.299 232 A C 0.311 177.898 177.584 0.004 0.000 1.497 232 A CA 0.906 52.925 52.037 -0.030 0.000 0.751 232 A CB -1.679 17.334 19.000 0.022 0.000 1.048 232 A HN 0.537 nan 8.150 nan 0.000 0.464 233 V N -1.243 118.649 119.914 -0.037 0.000 3.159 233 V HA 0.573 4.692 4.120 -0.002 0.000 0.333 233 V C 1.335 177.457 176.094 0.046 0.000 1.424 233 V CA 1.435 63.755 62.300 0.034 0.000 1.125 233 V CB 0.090 31.943 31.823 0.051 0.000 1.075 233 V HN 2.386 nan 8.190 nan 0.000 0.482 234 G N 1.174 109.965 108.800 -0.015 0.000 2.227 234 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.168 234 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.168 234 G C 0.632 175.527 174.900 -0.009 0.000 1.006 234 G CA 0.259 45.399 45.100 0.067 0.000 0.684 234 G HN 0.631 nan 8.290 nan 0.000 0.489 235 E N 1.620 121.581 120.200 -0.399 0.000 2.489 235 E HA 0.409 4.758 4.350 -0.002 0.000 0.193 235 E C 1.174 177.653 176.600 -0.202 0.000 1.057 235 E CA 1.074 57.168 56.400 -0.510 0.000 0.866 235 E CB -0.323 28.788 29.700 -0.980 0.000 0.916 235 E HN 1.958 nan 8.360 nan 0.000 0.500 236 G N 1.609 110.320 108.800 -0.149 0.000 2.755 236 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.686 236 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.686 236 G C 0.213 174.991 174.900 -0.203 0.000 1.427 236 G CA 0.078 45.101 45.100 -0.127 0.000 0.873 236 G HN 0.223 nan 8.290 nan 0.000 0.580 237 Q N -0.135 119.513 119.800 -0.253 0.000 2.096 237 Q HA -0.165 4.173 4.340 -0.002 0.000 0.204 237 Q C 2.096 177.771 176.000 -0.541 0.000 0.982 237 Q CA 2.511 58.014 55.803 -0.500 0.000 0.850 237 Q CB -0.116 28.296 28.738 -0.543 0.000 0.901 237 Q HN 0.714 nan 8.270 nan 0.000 0.422 238 D N 0.168 120.397 120.400 -0.284 0.000 2.092 238 D HA -0.180 4.459 4.640 -0.002 0.000 0.193 238 D C 1.845 178.084 176.300 -0.102 0.000 0.994 238 D CA 1.181 55.094 54.000 -0.146 0.000 0.828 238 D CB -0.125 40.633 40.800 -0.070 0.000 0.963 238 D HN 0.198 nan 8.370 nan 0.000 0.450 239 E N -0.038 120.090 120.200 -0.119 0.000 2.085 239 E HA -0.171 4.177 4.350 -0.002 0.000 0.194 239 E C 2.027 178.548 176.600 -0.132 0.000 0.994 239 E CA 0.481 56.814 56.400 -0.111 0.000 0.801 239 E CB -0.313 29.300 29.700 -0.146 0.000 0.743 239 E HN 0.368 nan 8.360 nan 0.000 0.453 240 M N -0.392 119.110 119.600 -0.163 0.000 2.067 240 M HA -0.176 4.302 4.480 -0.002 0.000 0.260 240 M C 1.808 178.148 176.300 0.066 0.000 1.069 240 M CA 1.486 56.725 55.300 -0.101 0.000 1.117 240 M CB -0.119 32.408 32.600 -0.121 0.000 1.334 240 M HN -0.030 nan 8.290 nan 0.000 0.407 241 F N 0.333 120.234 119.950 -0.081 0.000 2.269 241 F HA -0.117 4.408 4.527 -0.002 0.000 0.301 241 F C 2.630 178.351 175.800 -0.133 0.000 1.082 241 F CA 1.215 59.172 58.000 -0.071 0.000 1.360 241 F CB -1.277 37.713 39.000 -0.016 0.000 1.041 241 F HN 0.299 nan 8.300 nan 0.000 0.512 242 R N 0.152 120.675 120.500 0.038 0.000 2.073 242 R HA -0.067 4.272 4.340 -0.002 0.000 0.229 242 R C 2.113 178.163 176.300 -0.416 0.000 1.120 242 R CA 1.097 57.143 56.100 -0.090 0.000 0.967 242 R CB -0.245 30.040 30.300 -0.026 0.000 0.862 242 R HN 0.111 nan 8.270 nan 0.000 0.436 243 V N 1.409 121.048 119.914 -0.458 0.000 2.358 243 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 243 V C 2.345 177.915 176.094 -0.873 0.000 1.047 243 V CA 1.471 63.242 62.300 -0.882 0.000 1.035 243 V CB -0.365 31.239 31.823 -0.365 0.000 0.658 243 V HN 0.329 nan 8.190 nan 0.000 0.452 244 L N -0.242 120.752 121.223 -0.382 0.000 2.079 244 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 244 L C 2.421 179.139 176.870 -0.254 0.000 1.081 244 L CA 1.497 56.197 54.840 -0.233 0.000 0.752 244 L CB -0.755 41.261 42.059 -0.073 0.000 0.896 244 L HN 0.350 nan 8.230 nan 0.000 0.433 245 D N 0.213 120.449 120.400 -0.275 0.000 2.149 245 D HA -0.226 4.413 4.640 -0.002 0.000 0.194 245 D C 1.804 178.059 176.300 -0.075 0.000 1.001 245 D CA 1.834 55.742 54.000 -0.153 0.000 0.849 245 D CB -0.072 40.671 40.800 -0.095 0.000 0.939 245 D HN 0.497 nan 8.370 nan 0.000 0.449 246 F N -1.053 118.896 119.950 -0.001 0.000 2.717 246 F HA 0.404 4.930 4.527 -0.001 0.000 0.295 246 F C 2.084 177.866 175.800 -0.029 0.000 1.117 246 F CA -0.290 57.704 58.000 -0.011 0.000 1.361 246 F CB -0.422 38.580 39.000 0.003 0.000 1.112 246 F HN -0.264 nan 8.300 nan 0.000 0.594 247 S N 1.091 116.870 115.700 0.130 0.000 2.362 247 S HA -0.054 4.415 4.470 -0.002 0.000 0.221 247 S C 2.173 176.761 174.600 -0.019 0.000 1.032 247 S CA 1.248 59.528 58.200 0.132 0.000 0.973 247 S CB -0.481 62.735 63.200 0.027 0.000 0.849 247 S HN 0.244 nan 8.310 nan 0.000 0.465 248 V N 2.775 122.626 119.914 -0.105 0.000 2.332 248 V HA -0.096 4.023 4.120 -0.002 0.000 0.248 248 V C -0.912 175.036 176.094 -0.243 0.000 1.055 248 V CA 1.631 63.793 62.300 -0.230 0.000 1.038 248 V CB -1.822 29.869 31.823 -0.221 0.000 0.651 248 V HN 0.330 nan 8.190 nan 0.000 0.450 249 P HA -0.080 nan 4.420 nan 0.000 0.225 249 P C 1.670 178.934 177.300 -0.061 0.000 1.148 249 P CA 1.243 64.304 63.100 -0.066 0.000 0.779 249 P CB -0.118 31.581 31.700 -0.002 0.000 0.780 250 M N -1.997 117.571 119.600 -0.053 0.000 2.562 250 M HA 0.021 4.500 4.480 -0.002 0.000 0.257 250 M C 0.556 176.790 176.300 -0.110 0.000 1.099 250 M CA 0.745 56.016 55.300 -0.048 0.000 1.099 250 M CB -0.322 32.275 32.600 -0.005 0.000 1.427 250 M HN -0.104 nan 8.290 nan 0.000 0.489 251 L N 0.762 121.879 121.223 -0.177 0.000 2.357 251 L HA 0.360 4.698 4.340 -0.002 0.000 0.273 251 L C -2.094 174.666 176.870 -0.183 0.000 1.080 251 L CA -2.266 52.419 54.840 -0.258 0.000 0.803 251 L CB 0.182 42.076 42.059 -0.275 0.000 1.174 251 L HN -0.268 nan 8.230 nan 0.000 0.443 252 P HA -0.087 nan 4.420 nan 0.000 0.253 252 P C 0.065 177.437 177.300 0.121 0.000 1.170 252 P CA 0.384 63.412 63.100 -0.121 0.000 0.806 252 P CB 0.331 31.884 31.700 -0.246 0.000 0.775 253 D N 3.607 124.083 120.400 0.127 0.000 2.158 253 D HA -0.222 4.417 4.640 -0.002 0.000 0.197 253 D C 1.139 177.538 176.300 0.167 0.000 0.995 253 D CA 1.443 55.566 54.000 0.204 0.000 0.846 253 D CB -0.065 40.807 40.800 0.120 0.000 0.941 253 D HN 0.388 nan 8.370 nan 0.000 0.456 254 D N -0.907 119.569 120.400 0.127 0.000 2.336 254 D HA -0.052 4.587 4.640 -0.002 0.000 0.229 254 D C 0.135 176.587 176.300 0.253 0.000 1.061 254 D CA 0.229 54.314 54.000 0.141 0.000 0.875 254 D CB 0.074 40.929 40.800 0.092 0.000 0.904 254 D HN 0.082 nan 8.370 nan 0.000 0.525 255 K N 1.368 121.885 120.400 0.196 0.000 2.208 255 K HA 0.407 4.725 4.320 -0.002 0.000 0.247 255 K C -2.648 173.812 176.600 -0.233 0.000 0.953 255 K CA -2.137 54.240 56.287 0.151 0.000 0.837 255 K CB 2.081 34.717 32.500 0.226 0.000 1.131 255 K HN -0.017 nan 8.250 nan 0.000 0.431 256 P HA 0.113 nan 4.420 nan 0.000 0.275 256 P C -0.909 176.141 177.300 -0.417 0.000 1.227 256 P CA -0.036 62.497 63.100 -0.945 0.000 0.781 256 P CB 0.508 31.603 31.700 -1.008 0.000 0.906 257 H N 2.323 121.332 119.070 -0.101 0.000 2.504 257 H HA 0.246 4.801 4.556 -0.002 0.000 0.322 257 H C -0.692 174.663 175.328 0.045 0.000 1.055 257 H CA -0.327 55.720 56.048 -0.001 0.000 1.231 257 H CB 0.601 30.351 29.762 -0.019 0.000 1.417 257 H HN 0.426 nan 8.280 nan 0.000 0.472 258 Y N 4.329 124.672 120.300 0.070 0.000 2.334 258 Y HA 0.295 4.843 4.550 -0.002 0.000 0.336 258 Y C -1.337 174.506 175.900 -0.094 0.000 0.960 258 Y CA -1.651 56.433 58.100 -0.027 0.000 1.164 258 Y CB 0.762 39.295 38.460 0.122 0.000 1.155 258 Y HN 0.465 nan 8.280 nan 0.000 0.478 259 L N 7.861 128.984 121.223 -0.165 0.000 2.259 259 L HA 0.457 4.795 4.340 -0.002 0.000 0.288 259 L C -0.700 175.963 176.870 -0.345 0.000 1.051 259 L CA -0.405 54.267 54.840 -0.279 0.000 0.824 259 L CB 0.242 42.157 42.059 -0.241 0.000 1.206 259 L HN 0.707 nan 8.230 nan 0.000 0.429 260 M N 4.546 123.825 119.600 -0.534 0.000 2.238 260 M HA 0.278 4.757 4.480 -0.002 0.000 0.347 260 M C 1.331 177.519 176.300 -0.185 0.000 1.173 260 M CA 0.534 55.539 55.300 -0.493 0.000 1.147 260 M CB 0.442 32.726 32.600 -0.527 0.000 1.547 260 M HN 0.870 nan 8.290 nan 0.000 0.455 261 G N 2.238 110.960 108.800 -0.130 0.000 2.323 261 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.292 261 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.292 261 G C -0.524 174.404 174.900 0.046 0.000 1.040 261 G CA -0.210 44.833 45.100 -0.094 0.000 0.942 261 G HN 0.600 nan 8.290 nan 0.000 0.506 262 V N -0.117 119.908 119.914 0.184 0.000 2.443 262 V HA 0.864 4.983 4.120 -0.002 0.000 0.293 262 V C 0.730 177.062 176.094 0.397 0.000 1.021 262 V CA 0.093 62.562 62.300 0.282 0.000 0.848 262 V CB 1.459 33.490 31.823 0.345 0.000 0.998 262 V HN 0.914 nan 8.190 nan 0.000 0.424 263 G N 2.698 111.662 108.800 0.273 0.000 3.022 263 G HA2 0.754 4.712 3.960 -0.002 0.000 0.284 263 G HA3 0.754 4.712 3.960 -0.002 0.000 0.284 263 G C -0.798 174.169 174.900 0.110 0.000 1.375 263 G CA -1.097 44.157 45.100 0.257 0.000 0.902 263 G HN 0.674 nan 8.290 nan 0.000 0.538 264 K N -0.151 120.259 120.400 0.017 0.000 3.231 264 K HA -0.108 4.210 4.320 -0.002 0.000 1.000 264 K C -2.199 174.302 176.600 -0.166 0.000 1.239 264 K CA 0.167 56.432 56.287 -0.035 0.000 1.133 264 K CB -0.102 32.465 32.500 0.111 0.000 3.213 264 K HN 0.263 nan 8.250 nan 0.000 0.152 265 P HA -0.366 nan 4.420 nan 0.000 0.224 265 P C 0.860 178.001 177.300 -0.266 0.000 1.130 265 P CA 2.348 65.161 63.100 -0.478 0.000 0.976 265 P CB 0.017 31.424 31.700 -0.489 0.000 0.781 266 D N -1.710 118.647 120.400 -0.073 0.000 2.178 266 D HA -0.181 4.458 4.640 -0.002 0.000 0.201 266 D C 1.322 177.775 176.300 0.255 0.000 0.980 266 D CA 1.295 55.404 54.000 0.182 0.000 0.842 266 D CB -1.096 39.934 40.800 0.383 0.000 0.948 266 D HN 0.181 nan 8.370 nan 0.000 0.472 267 D N 1.030 121.551 120.400 0.201 0.000 2.097 267 D HA -0.070 4.569 4.640 -0.002 0.000 0.195 267 D C 2.427 178.888 176.300 0.267 0.000 0.989 267 D CA 0.572 54.759 54.000 0.312 0.000 0.827 267 D CB -0.258 40.656 40.800 0.190 0.000 0.966 267 D HN 0.335 nan 8.370 nan 0.000 0.456 268 I N 0.609 121.157 120.570 -0.036 0.000 2.127 268 I HA -0.251 3.917 4.170 -0.002 0.000 0.241 268 I C 2.468 178.499 176.117 -0.143 0.000 1.075 268 I CA 0.727 61.815 61.300 -0.352 0.000 1.334 268 I CB -0.314 37.213 38.000 -0.788 0.000 1.040 268 I HN -0.104 nan 8.210 nan 0.000 0.405 269 V N 1.187 121.022 119.914 -0.131 0.000 2.324 269 V HA -0.266 3.853 4.120 -0.002 0.000 0.250 269 V C 2.585 178.738 176.094 0.100 0.000 1.060 269 V CA 2.289 64.591 62.300 0.002 0.000 1.042 269 V CB -1.601 30.157 31.823 -0.108 0.000 0.650 269 V HN 0.608 nan 8.190 nan 0.000 0.450 270 G N -0.539 108.282 108.800 0.034 0.000 2.421 270 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 270 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 270 G C 1.785 176.459 174.900 -0.377 0.000 1.171 270 G CA 1.021 45.905 45.100 -0.360 0.000 0.775 270 G HN 0.623 nan 8.290 nan 0.000 0.543 271 A N 0.162 122.953 122.820 -0.048 0.000 1.908 271 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 271 A C 2.592 180.278 177.584 0.171 0.000 1.181 271 A CA 1.927 54.044 52.037 0.135 0.000 0.627 271 A CB -0.660 18.635 19.000 0.492 0.000 0.818 271 A HN 0.278 nan 8.150 nan 0.000 0.445 272 V N 0.104 120.176 119.914 0.263 0.000 2.427 272 V HA -0.243 3.875 4.120 -0.002 0.000 0.248 272 V C 2.259 178.429 176.094 0.126 0.000 1.051 272 V CA 2.108 64.518 62.300 0.184 0.000 1.048 272 V CB -0.823 31.053 31.823 0.089 0.000 0.666 272 V HN 0.631 nan 8.190 nan 0.000 0.456 273 E N -0.079 120.259 120.200 0.229 0.000 2.333 273 E HA -0.148 4.200 4.350 -0.002 0.000 0.198 273 E C 1.825 178.474 176.600 0.082 0.000 1.007 273 E CA 0.654 57.210 56.400 0.260 0.000 0.845 273 E CB -0.048 29.731 29.700 0.132 0.000 0.766 273 E HN 0.563 nan 8.360 nan 0.000 0.507 274 R N -0.790 119.715 120.500 0.008 0.000 2.507 274 R HA 0.158 4.497 4.340 -0.002 0.000 0.298 274 R C 0.724 177.027 176.300 0.006 0.000 0.999 274 R CA 0.424 56.510 56.100 -0.024 0.000 1.082 274 R CB 1.083 31.325 30.300 -0.096 0.000 1.246 274 R HN 0.165 nan 8.270 nan 0.000 0.553 275 G N 0.981 109.812 108.800 0.051 0.000 2.159 275 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.227 275 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.227 275 G C 0.135 175.131 174.900 0.160 0.000 0.986 275 G CA -0.555 44.609 45.100 0.106 0.000 0.651 275 G HN 0.121 nan 8.290 nan 0.000 0.523 276 I N 1.400 122.017 120.570 0.079 0.000 2.575 276 I HA 0.272 4.441 4.170 -0.002 0.000 0.285 276 I C 0.754 176.868 176.117 -0.004 0.000 1.085 276 I CA -0.174 61.119 61.300 -0.013 0.000 1.403 276 I CB 1.059 38.920 38.000 -0.231 0.000 1.409 276 I HN 0.048 nan 8.210 nan 0.000 0.557 277 D N 4.406 124.773 120.400 -0.054 0.000 2.455 277 D HA 0.200 4.839 4.640 -0.002 0.000 0.228 277 D C 0.251 176.538 176.300 -0.020 0.000 1.070 277 D CA 0.809 54.802 54.000 -0.013 0.000 0.881 277 D CB 0.876 41.622 40.800 -0.090 0.000 1.087 277 D HN 0.399 nan 8.370 nan 0.000 0.498 278 M N 0.072 119.575 119.600 -0.162 0.000 2.518 278 M HA 0.447 4.926 4.480 -0.002 0.000 0.300 278 M C -1.450 174.720 176.300 -0.217 0.000 1.175 278 M CA -0.635 54.607 55.300 -0.096 0.000 0.890 278 M CB 2.949 35.415 32.600 -0.223 0.000 1.710 278 M HN -0.317 nan 8.290 nan 0.000 0.453 279 F N 0.125 120.149 119.950 0.124 0.000 2.613 279 F HA 0.608 5.134 4.527 -0.002 0.000 0.310 279 F C -0.772 174.968 175.800 -0.100 0.000 1.085 279 F CA -0.965 57.147 58.000 0.187 0.000 0.945 279 F CB 1.842 41.034 39.000 0.321 0.000 1.298 279 F HN 0.538 nan 8.300 nan 0.000 0.455 280 D N 0.616 121.098 120.400 0.137 0.000 2.947 280 D HA 0.535 5.174 4.640 -0.002 0.000 0.224 280 D C -1.636 174.649 176.300 -0.026 0.000 1.230 280 D CA -0.305 53.568 54.000 -0.211 0.000 0.871 280 D CB 1.913 42.674 40.800 -0.065 0.000 1.671 280 D HN 0.723 nan 8.370 nan 0.000 0.507 281 C N 2.118 121.393 119.300 -0.041 0.000 3.283 281 C HA 0.375 4.834 4.460 -0.002 0.000 0.359 281 C C 0.953 175.996 174.990 0.089 0.000 1.160 281 C CA -0.160 58.930 59.018 0.119 0.000 1.232 281 C CB 0.986 28.919 27.740 0.323 0.000 1.571 281 C HN 0.641 nan 8.230 nan 0.000 0.522 282 V N 3.062 122.991 119.914 0.024 0.000 3.235 282 V HA 0.136 4.255 4.120 -0.002 0.000 0.259 282 V C 1.754 177.861 176.094 0.020 0.000 1.133 282 V CA 1.314 63.617 62.300 0.005 0.000 1.128 282 V CB -0.687 31.131 31.823 -0.010 0.000 0.757 282 V HN 0.831 nan 8.190 nan 0.000 0.469 283 L N 1.848 123.096 121.223 0.041 0.000 2.011 283 L HA -0.120 4.219 4.340 -0.002 0.000 0.225 283 L C 0.507 177.428 176.870 0.085 0.000 1.084 283 L CA 3.420 58.308 54.840 0.081 0.000 0.791 283 L CB -1.700 40.403 42.059 0.073 0.000 0.898 283 L HN 0.333 nan 8.230 nan 0.000 0.440 284 P HA -0.162 nan 4.420 nan 0.000 0.215 284 P C 1.447 178.745 177.300 -0.003 0.000 1.153 284 P CA 2.559 65.559 63.100 -0.166 0.000 0.853 284 P CB -0.350 30.886 31.700 -0.774 0.000 0.788 285 T N -2.098 112.438 114.554 -0.029 0.000 2.851 285 T HA -0.061 4.287 4.350 -0.002 0.000 0.262 285 T C 2.184 176.887 174.700 0.006 0.000 1.043 285 T CA 0.643 62.737 62.100 -0.010 0.000 1.140 285 T CB -0.694 68.157 68.868 -0.028 0.000 0.872 285 T HN 0.061 nan 8.240 nan 0.000 0.446 286 R N 1.076 121.587 120.500 0.018 0.000 2.066 286 R HA -0.015 4.324 4.340 -0.002 0.000 0.232 286 R C 2.576 178.892 176.300 0.026 0.000 1.131 286 R CA 1.551 57.663 56.100 0.020 0.000 0.955 286 R CB -0.495 29.823 30.300 0.031 0.000 0.851 286 R HN 0.355 nan 8.270 nan 0.000 0.432 287 S N -0.198 115.540 115.700 0.063 0.000 2.399 287 S HA -0.071 4.398 4.470 -0.002 0.000 0.231 287 S C 1.797 176.388 174.600 -0.014 0.000 1.022 287 S CA 1.094 59.311 58.200 0.029 0.000 0.983 287 S CB -0.271 62.967 63.200 0.063 0.000 0.803 287 S HN 0.674 nan 8.310 nan 0.000 0.480 288 G N 1.552 110.363 108.800 0.019 0.000 2.440 288 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 288 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 288 G C 1.477 176.359 174.900 -0.031 0.000 1.154 288 G CA 0.489 45.589 45.100 0.001 0.000 0.767 288 G HN 0.393 nan 8.290 nan 0.000 0.552 289 R N -0.001 120.483 120.500 -0.026 0.000 2.115 289 R HA -0.012 4.327 4.340 -0.002 0.000 0.230 289 R C 1.908 178.179 176.300 -0.049 0.000 1.111 289 R CA 1.088 57.165 56.100 -0.040 0.000 0.976 289 R CB -0.061 30.220 30.300 -0.031 0.000 0.870 289 R HN 0.262 nan 8.270 nan 0.000 0.445 290 N N -1.046 117.629 118.700 -0.043 0.000 2.422 290 N HA 0.023 4.762 4.740 -0.002 0.000 0.181 290 N C 0.917 176.388 175.510 -0.065 0.000 1.080 290 N CA 1.107 54.129 53.050 -0.047 0.000 0.893 290 N CB 1.141 39.609 38.487 -0.032 0.000 0.973 290 N HN 0.401 nan 8.380 nan 0.000 0.456 291 G N 0.451 109.203 108.800 -0.079 0.000 2.184 291 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.206 291 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.206 291 G C -0.085 174.740 174.900 -0.125 0.000 0.995 291 G CA -0.201 44.841 45.100 -0.097 0.000 0.651 291 G HN 0.432 nan 8.290 nan 0.000 0.511 292 Q N 0.638 120.350 119.800 -0.147 0.000 2.296 292 Q HA 0.705 5.043 4.340 -0.002 0.000 0.257 292 Q C 0.065 175.861 176.000 -0.340 0.000 0.942 292 Q CA 0.163 55.818 55.803 -0.247 0.000 0.939 292 Q CB 1.025 29.600 28.738 -0.271 0.000 1.198 292 Q HN 0.848 nan 8.270 nan 0.000 0.429 293 A N 4.144 126.740 122.820 -0.374 0.000 2.337 293 A HA 0.659 4.977 4.320 -0.002 0.000 0.329 293 A C -1.399 175.919 177.584 -0.444 0.000 1.146 293 A CA -0.590 51.262 52.037 -0.309 0.000 0.800 293 A CB 0.624 19.457 19.000 -0.277 0.000 1.220 293 A HN 0.732 nan 8.150 nan 0.000 0.472 294 F N 1.416 121.327 119.950 -0.065 0.000 2.408 294 F HA 0.600 5.126 4.527 -0.002 0.000 0.344 294 F C 1.170 176.516 175.800 -0.757 0.000 1.112 294 F CA 0.364 58.193 58.000 -0.286 0.000 1.096 294 F CB 2.203 41.107 39.000 -0.160 0.000 1.129 294 F HN 0.701 nan 8.300 nan 0.000 0.486 295 T N -1.992 112.204 114.554 -0.597 0.000 2.812 295 T HA 0.244 4.593 4.350 -0.002 0.000 0.294 295 T C 0.158 174.701 174.700 -0.263 0.000 1.159 295 T CA -0.883 60.827 62.100 -0.650 0.000 1.008 295 T CB 0.675 69.427 68.868 -0.195 0.000 1.289 295 T HN 0.585 nan 8.240 nan 0.000 0.514 296 W N 0.406 121.841 121.300 0.225 0.000 2.538 296 W HA 0.129 4.788 4.660 -0.002 0.000 0.254 296 W C 0.747 177.349 176.519 0.137 0.000 1.249 296 W CA 0.051 57.626 57.345 0.383 0.000 1.253 296 W CB 0.183 29.838 29.460 0.325 0.000 1.130 296 W HN 0.588 nan 8.180 nan 0.000 0.618 297 D N -0.145 120.359 120.400 0.173 0.000 2.892 297 D HA 0.296 4.935 4.640 -0.002 0.000 0.291 297 D C 0.933 177.063 176.300 -0.283 0.000 1.341 297 D CA 0.581 54.564 54.000 -0.029 0.000 0.844 297 D CB 0.097 40.909 40.800 0.019 0.000 1.093 297 D HN 0.094 nan 8.370 nan 0.000 0.480 298 G N 2.058 110.438 108.800 -0.700 0.000 2.760 298 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.246 298 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.246 298 G C -2.973 171.638 174.900 -0.482 0.000 1.359 298 G CA -1.127 43.248 45.100 -1.209 0.000 0.861 298 G HN 0.063 nan 8.290 nan 0.000 0.541 299 P HA 0.663 nan 4.420 nan 0.000 0.279 299 P C -0.067 177.117 177.300 -0.195 0.000 1.252 299 P CA -0.448 62.518 63.100 -0.223 0.000 0.811 299 P CB 0.894 32.493 31.700 -0.168 0.000 1.035 300 I N -2.146 118.294 120.570 -0.216 0.000 2.656 300 I HA 0.550 4.719 4.170 -0.002 0.000 0.292 300 I C -1.076 174.967 176.117 -0.122 0.000 1.144 300 I CA -1.010 60.230 61.300 -0.101 0.000 1.038 300 I CB 2.409 40.362 38.000 -0.078 0.000 1.244 300 I HN 0.022 nan 8.210 nan 0.000 0.420 301 N N 4.814 123.524 118.700 0.017 0.000 2.437 301 N HA 0.204 4.943 4.740 -0.002 0.000 0.243 301 N C 0.401 175.983 175.510 0.120 0.000 1.041 301 N CA -0.256 52.805 53.050 0.018 0.000 0.940 301 N CB 1.328 39.844 38.487 0.047 0.000 1.133 301 N HN 0.889 nan 8.380 nan 0.000 0.506 302 I N 4.298 124.831 120.570 -0.061 0.000 2.567 302 I HA -0.120 4.048 4.170 -0.002 0.000 0.257 302 I C 1.784 178.077 176.117 0.294 0.000 1.184 302 I CA 1.063 62.309 61.300 -0.090 0.000 1.451 302 I CB 0.108 37.989 38.000 -0.199 0.000 1.089 302 I HN 0.474 nan 8.210 nan 0.000 0.441 303 R N 0.548 121.156 120.500 0.181 0.000 2.148 303 R HA -0.036 4.303 4.340 -0.002 0.000 0.227 303 R C 0.799 177.285 176.300 0.311 0.000 1.103 303 R CA 0.357 56.552 56.100 0.159 0.000 0.983 303 R CB -0.830 29.487 30.300 0.028 0.000 0.874 303 R HN 0.491 nan 8.270 nan 0.000 0.451 304 N N 0.195 119.080 118.700 0.309 0.000 2.292 304 N HA -0.099 4.640 4.740 -0.002 0.000 0.242 304 N C 0.934 176.515 175.510 0.119 0.000 1.243 304 N CA 0.061 53.211 53.050 0.167 0.000 0.851 304 N CB 0.611 39.128 38.487 0.050 0.000 1.093 304 N HN 0.200 nan 8.380 nan 0.000 0.450 305 A N 3.258 126.081 122.820 0.006 0.000 1.908 305 A HA -0.243 4.075 4.320 -0.002 0.000 0.218 305 A C 1.913 179.358 177.584 -0.231 0.000 1.181 305 A CA 1.563 53.571 52.037 -0.049 0.000 0.627 305 A CB -0.486 18.488 19.000 -0.044 0.000 0.818 305 A HN 0.889 nan 8.150 nan 0.000 0.445 306 R N -1.863 118.409 120.500 -0.379 0.000 2.397 306 R HA -0.076 4.263 4.340 -0.002 0.000 0.213 306 R C 0.474 176.409 176.300 -0.609 0.000 1.102 306 R CA 1.601 57.388 56.100 -0.522 0.000 1.040 306 R CB -0.566 29.326 30.300 -0.680 0.000 0.844 306 R HN 0.447 nan 8.270 nan 0.000 0.478 307 F N 0.656 120.441 119.950 -0.275 0.000 2.682 307 F HA 0.210 4.736 4.527 -0.002 0.000 0.308 307 F C 2.134 177.604 175.800 -0.549 0.000 1.093 307 F CA -0.119 57.682 58.000 -0.331 0.000 1.244 307 F CB 0.382 39.242 39.000 -0.234 0.000 1.052 307 F HN 0.085 nan 8.300 nan 0.000 0.573 308 S N 0.274 115.616 115.700 -0.597 0.000 2.402 308 S HA -0.209 4.260 4.470 -0.002 0.000 0.233 308 S C 1.137 175.694 174.600 -0.073 0.000 1.030 308 S CA 1.667 59.627 58.200 -0.399 0.000 1.003 308 S CB -0.389 62.737 63.200 -0.123 0.000 0.813 308 S HN 0.559 nan 8.310 nan 0.000 0.477 309 E N 0.540 120.708 120.200 -0.053 0.000 2.812 309 E HA 0.193 4.542 4.350 -0.002 0.000 0.211 309 E C -1.026 175.591 176.600 0.028 0.000 0.986 309 E CA -0.245 56.160 56.400 0.007 0.000 1.119 309 E CB 0.337 30.036 29.700 -0.001 0.000 1.046 309 E HN 0.345 nan 8.360 nan 0.000 0.474 310 D N 1.891 122.323 120.400 0.054 0.000 2.393 310 D HA 0.030 4.668 4.640 -0.002 0.000 0.232 310 D C 1.051 177.408 176.300 0.095 0.000 1.192 310 D CA -0.243 53.812 54.000 0.092 0.000 0.882 310 D CB 0.809 41.728 40.800 0.198 0.000 1.038 310 D HN 0.019 nan 8.370 nan 0.000 0.499 311 L N 2.990 124.256 121.223 0.071 0.000 2.275 311 L HA -0.050 4.289 4.340 -0.002 0.000 0.215 311 L C 1.227 178.137 176.870 0.067 0.000 1.119 311 L CA 1.070 55.952 54.840 0.068 0.000 0.790 311 L CB -0.887 41.200 42.059 0.047 0.000 0.919 311 L HN 0.302 nan 8.230 nan 0.000 0.443 312 K N 1.157 121.597 120.400 0.066 0.000 2.380 312 K HA 0.069 4.388 4.320 -0.002 0.000 0.267 312 K C -2.011 174.620 176.600 0.052 0.000 0.990 312 K CA -1.316 55.007 56.287 0.059 0.000 0.946 312 K CB -0.104 32.434 32.500 0.064 0.000 0.937 312 K HN 0.019 nan 8.250 nan 0.000 0.491 313 P HA 0.000 nan 4.420 nan 0.000 0.275 313 P C 0.745 178.023 177.300 -0.036 0.000 1.266 313 P CA -0.175 62.947 63.100 0.035 0.000 0.793 313 P CB 0.549 32.288 31.700 0.064 0.000 1.074 314 L N -0.918 120.231 121.223 -0.123 0.000 2.013 314 L HA -0.145 4.193 4.340 -0.002 0.000 0.212 314 L C 1.201 177.954 176.870 -0.196 0.000 1.073 314 L CA 1.924 56.589 54.840 -0.292 0.000 0.753 314 L CB -0.661 41.033 42.059 -0.607 0.000 0.890 314 L HN 0.488 nan 8.230 nan 0.000 0.432 315 D N -2.265 118.094 120.400 -0.068 0.000 2.780 315 D HA 0.162 4.801 4.640 -0.002 0.000 0.242 315 D C 0.848 177.240 176.300 0.154 0.000 1.135 315 D CA 0.031 54.084 54.000 0.088 0.000 0.859 315 D CB 1.549 42.481 40.800 0.220 0.000 1.530 315 D HN -0.015 nan 8.370 nan 0.000 0.493 316 S N 2.593 118.393 115.700 0.166 0.000 2.383 316 S HA -0.151 4.318 4.470 -0.002 0.000 0.227 316 S C 1.232 175.932 174.600 0.167 0.000 1.026 316 S CA 0.688 58.975 58.200 0.145 0.000 0.981 316 S CB -0.147 63.124 63.200 0.119 0.000 0.818 316 S HN 0.572 nan 8.310 nan 0.000 0.472 317 E N 0.780 121.126 120.200 0.243 0.000 2.075 317 E HA 0.073 4.422 4.350 -0.002 0.000 0.190 317 E C 1.331 178.021 176.600 0.148 0.000 0.969 317 E CA 0.241 56.756 56.400 0.192 0.000 0.815 317 E CB -1.044 28.757 29.700 0.167 0.000 0.776 317 E HN 0.537 nan 8.360 nan 0.000 0.457 318 C N 3.670 123.146 119.300 0.293 0.000 2.348 318 C HA -0.107 4.352 4.460 -0.002 0.000 0.391 318 C C 0.510 175.550 174.990 0.084 0.000 1.463 318 C CA 0.302 59.423 59.018 0.171 0.000 1.550 318 C CB -0.964 27.007 27.740 0.385 0.000 2.539 318 C HN 0.436 nan 8.230 nan 0.000 0.588 319 H N 3.412 122.627 119.070 0.242 0.000 2.551 319 H HA 0.413 4.967 4.556 -0.002 0.000 0.238 319 H C 0.355 175.778 175.328 0.159 0.000 1.345 319 H CA -0.398 55.754 56.048 0.174 0.000 1.105 319 H CB -1.372 28.469 29.762 0.131 0.000 1.805 319 H HN 0.858 nan 8.280 nan 0.000 0.553 320 C N -1.685 117.803 119.300 0.312 0.000 2.396 320 C HA 0.848 5.307 4.460 -0.002 0.000 0.359 320 C C 2.173 177.305 174.990 0.236 0.000 1.307 320 C CA -0.067 59.109 59.018 0.263 0.000 2.392 320 C CB 0.735 28.629 27.740 0.256 0.000 2.245 320 C HN 0.666 nan 8.230 nan 0.000 0.615 321 A N 0.696 123.647 122.820 0.219 0.000 1.883 321 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 321 A C 2.143 179.898 177.584 0.286 0.000 1.186 321 A CA 2.364 54.527 52.037 0.210 0.000 0.624 321 A CB -1.201 17.935 19.000 0.228 0.000 0.822 321 A HN 0.972 nan 8.150 nan 0.000 0.444 322 V N -0.577 119.572 119.914 0.391 0.000 2.233 322 V HA -0.362 3.756 4.120 -0.002 0.000 0.247 322 V C 2.620 178.939 176.094 0.375 0.000 1.050 322 V CA 2.231 64.846 62.300 0.526 0.000 1.010 322 V CB -1.191 30.859 31.823 0.379 0.000 0.637 322 V HN 0.703 nan 8.190 nan 0.000 0.444 323 C N -0.641 118.828 119.300 0.281 0.000 2.422 323 C HA -0.109 4.349 4.460 -0.002 0.000 0.286 323 C C 2.654 177.729 174.990 0.142 0.000 1.412 323 C CA 0.453 59.590 59.018 0.200 0.000 1.786 323 C CB -1.171 26.707 27.740 0.231 0.000 1.835 323 C HN 0.572 nan 8.230 nan 0.000 0.533 324 Q N 0.232 120.107 119.800 0.124 0.000 2.354 324 Q HA -0.001 4.338 4.340 -0.002 0.000 0.203 324 Q C 2.154 178.102 176.000 -0.086 0.000 0.933 324 Q CA 0.990 56.818 55.803 0.042 0.000 0.901 324 Q CB 0.061 28.830 28.738 0.052 0.000 1.007 324 Q HN 0.738 nan 8.270 nan 0.000 0.495 325 K N -1.599 118.687 120.400 -0.190 0.000 2.380 325 K HA 0.061 4.380 4.320 -0.002 0.000 0.200 325 K C 0.223 176.461 176.600 -0.603 0.000 1.201 325 K CA -0.038 55.910 56.287 -0.565 0.000 0.916 325 K CB 0.780 32.576 32.500 -1.174 0.000 1.187 325 K HN -0.073 nan 8.250 nan 0.000 0.498 326 W N 1.502 122.813 121.300 0.018 0.000 2.481 326 W HA 0.338 4.997 4.660 -0.002 0.000 0.369 326 W C 0.373 176.918 176.519 0.044 0.000 1.235 326 W CA -0.639 56.716 57.345 0.017 0.000 1.344 326 W CB 0.949 30.457 29.460 0.081 0.000 1.360 326 W HN 0.022 nan 8.180 nan 0.000 0.658 327 S N -0.312 115.584 115.700 0.327 0.000 2.689 327 S HA 0.475 4.944 4.470 -0.002 0.000 0.306 327 S C 0.744 175.458 174.600 0.189 0.000 1.104 327 S CA -0.768 57.552 58.200 0.200 0.000 0.973 327 S CB 2.474 65.768 63.200 0.156 0.000 1.121 327 S HN 0.451 nan 8.310 nan 0.000 0.523 328 R N 0.457 121.009 120.500 0.087 0.000 2.081 328 R HA -0.057 4.281 4.340 -0.002 0.000 0.235 328 R C 2.530 178.897 176.300 0.111 0.000 1.131 328 R CA 1.470 57.571 56.100 0.001 0.000 0.960 328 R CB -1.063 29.186 30.300 -0.086 0.000 0.856 328 R HN 0.802 nan 8.270 nan 0.000 0.436 329 A N 0.640 123.555 122.820 0.159 0.000 1.917 329 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 329 A C 2.009 179.763 177.584 0.282 0.000 1.182 329 A CA 1.476 53.627 52.037 0.189 0.000 0.633 329 A CB -0.721 18.371 19.000 0.153 0.000 0.819 329 A HN 0.448 nan 8.150 nan 0.000 0.448 330 Y N 0.225 120.624 120.300 0.165 0.000 2.184 330 Y HA -0.067 4.481 4.550 -0.002 0.000 0.290 330 Y C 2.028 178.023 175.900 0.157 0.000 1.129 330 Y CA 1.540 59.749 58.100 0.182 0.000 1.144 330 Y CB -0.241 38.341 38.460 0.204 0.000 0.995 330 Y HN 0.244 nan 8.280 nan 0.000 0.513 331 I N -0.275 120.358 120.570 0.104 0.000 2.567 331 I HA -0.297 3.872 4.170 -0.002 0.000 0.257 331 I C 2.245 178.324 176.117 -0.063 0.000 1.184 331 I CA 1.568 62.829 61.300 -0.064 0.000 1.451 331 I CB -0.502 37.481 38.000 -0.028 0.000 1.089 331 I HN 0.346 nan 8.210 nan 0.000 0.441 332 H N 0.671 119.707 119.070 -0.055 0.000 2.261 332 H HA -0.272 4.282 4.556 -0.002 0.000 0.301 332 H C 2.408 177.709 175.328 -0.045 0.000 1.067 332 H CA 2.481 58.519 56.048 -0.017 0.000 1.297 332 H CB -0.352 29.461 29.762 0.085 0.000 1.377 332 H HN 0.357 nan 8.280 nan 0.000 0.492 333 H N -0.269 118.752 119.070 -0.082 0.000 2.265 333 H HA -0.169 4.386 4.556 -0.002 0.000 0.293 333 H C 2.110 177.272 175.328 -0.278 0.000 1.089 333 H CA 2.321 58.255 56.048 -0.189 0.000 1.244 333 H CB -0.708 28.987 29.762 -0.111 0.000 1.355 333 H HN 0.338 nan 8.280 nan 0.000 0.485 334 L N 0.329 121.183 121.223 -0.615 0.000 1.963 334 L HA -0.246 4.093 4.340 -0.002 0.000 0.220 334 L C 2.678 179.288 176.870 -0.432 0.000 1.076 334 L CA 1.811 56.283 54.840 -0.613 0.000 0.772 334 L CB -1.077 40.676 42.059 -0.510 0.000 0.892 334 L HN 0.476 nan 8.230 nan 0.000 0.435 335 I N -0.624 119.754 120.570 -0.320 0.000 2.118 335 I HA -0.344 3.825 4.170 -0.002 0.000 0.241 335 I C 2.657 178.624 176.117 -0.249 0.000 1.070 335 I CA 1.623 62.779 61.300 -0.241 0.000 1.327 335 I CB -0.965 36.923 38.000 -0.187 0.000 1.034 335 I HN 0.396 nan 8.210 nan 0.000 0.405 336 R N 0.731 121.047 120.500 -0.305 0.000 2.096 336 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 336 R C 2.198 178.350 176.300 -0.247 0.000 1.127 336 R CA 1.413 57.349 56.100 -0.273 0.000 0.968 336 R CB -0.441 29.648 30.300 -0.352 0.000 0.861 336 R HN 0.364 nan 8.270 nan 0.000 0.440 337 A N 0.325 122.939 122.820 -0.342 0.000 2.216 337 A HA 0.100 4.419 4.320 -0.002 0.000 0.214 337 A C 1.634 179.081 177.584 -0.229 0.000 1.160 337 A CA 1.050 52.896 52.037 -0.319 0.000 0.725 337 A CB -0.383 18.276 19.000 -0.569 0.000 0.784 337 A HN 0.511 nan 8.150 nan 0.000 0.472 338 G N -1.071 107.600 108.800 -0.214 0.000 2.179 338 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.260 338 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.260 338 G C -0.059 174.750 174.900 -0.152 0.000 0.977 338 G CA 0.293 45.300 45.100 -0.154 0.000 0.641 338 G HN 0.491 nan 8.290 nan 0.000 0.533 339 E N -0.210 119.870 120.200 -0.200 0.000 2.413 339 E HA 0.264 4.613 4.350 -0.002 0.000 0.263 339 E C 1.796 178.310 176.600 -0.144 0.000 1.015 339 E CA -0.246 56.050 56.400 -0.173 0.000 0.916 339 E CB 0.539 30.103 29.700 -0.227 0.000 0.947 339 E HN 0.327 nan 8.360 nan 0.000 0.440 340 I N 1.925 122.430 120.570 -0.107 0.000 2.252 340 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 340 I C 2.266 178.321 176.117 -0.103 0.000 1.102 340 I CA 0.505 61.751 61.300 -0.090 0.000 1.385 340 I CB -0.159 37.803 38.000 -0.064 0.000 1.064 340 I HN 0.402 nan 8.210 nan 0.000 0.414 341 L N 1.364 122.520 121.223 -0.112 0.000 2.129 341 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 341 L C 2.231 178.996 176.870 -0.174 0.000 1.087 341 L CA 2.148 56.907 54.840 -0.136 0.000 0.757 341 L CB -1.118 40.863 42.059 -0.130 0.000 0.896 341 L HN 0.208 nan 8.230 nan 0.000 0.434 342 G N -1.097 107.590 108.800 -0.188 0.000 2.459 342 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 342 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 342 G C 1.607 176.424 174.900 -0.137 0.000 1.183 342 G CA 0.902 45.885 45.100 -0.195 0.000 0.776 342 G HN 0.642 nan 8.290 nan 0.000 0.552 343 A N 0.401 123.153 122.820 -0.113 0.000 1.902 343 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 343 A C 2.490 180.036 177.584 -0.063 0.000 1.181 343 A CA 1.888 53.878 52.037 -0.079 0.000 0.623 343 A CB -0.373 18.585 19.000 -0.069 0.000 0.818 343 A HN 0.396 nan 8.150 nan 0.000 0.443 344 M N -1.186 118.370 119.600 -0.074 0.000 2.065 344 M HA -0.169 4.310 4.480 -0.002 0.000 0.259 344 M C 2.024 178.294 176.300 -0.050 0.000 1.069 344 M CA 1.390 56.655 55.300 -0.058 0.000 1.110 344 M CB -0.458 32.099 32.600 -0.072 0.000 1.328 344 M HN 0.339 nan 8.290 nan 0.000 0.405 345 L N -0.313 120.852 121.223 -0.096 0.000 2.017 345 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 345 L C 2.482 179.362 176.870 0.017 0.000 1.073 345 L CA 1.807 56.603 54.840 -0.073 0.000 0.745 345 L CB -1.012 40.938 42.059 -0.180 0.000 0.894 345 L HN 0.346 nan 8.230 nan 0.000 0.432 346 M N -1.104 118.488 119.600 -0.014 0.000 2.080 346 M HA -0.208 4.271 4.480 -0.002 0.000 0.260 346 M C 2.215 178.566 176.300 0.086 0.000 1.068 346 M CA 1.966 57.279 55.300 0.022 0.000 1.109 346 M CB -1.457 31.122 32.600 -0.035 0.000 1.342 346 M HN 0.283 nan 8.290 nan 0.000 0.405 347 T N -0.233 114.347 114.554 0.044 0.000 2.708 347 T HA -0.184 4.164 4.350 -0.002 0.000 0.266 347 T C 1.751 176.492 174.700 0.069 0.000 1.037 347 T CA 1.645 63.773 62.100 0.046 0.000 1.146 347 T CB -0.253 68.623 68.868 0.013 0.000 0.865 347 T HN 0.455 nan 8.240 nan 0.000 0.435 348 E N 0.114 120.363 120.200 0.082 0.000 2.049 348 E HA -0.283 4.066 4.350 -0.002 0.000 0.198 348 E C 2.071 178.750 176.600 0.132 0.000 1.007 348 E CA 1.659 58.121 56.400 0.105 0.000 0.809 348 E CB -0.142 29.632 29.700 0.123 0.000 0.749 348 E HN 0.672 nan 8.360 nan 0.000 0.450 349 H N 0.624 119.756 119.070 0.104 0.000 2.265 349 H HA -0.138 4.416 4.556 -0.002 0.000 0.295 349 H C 1.944 177.374 175.328 0.169 0.000 1.084 349 H CA 2.479 58.606 56.048 0.131 0.000 1.261 349 H CB -0.266 29.552 29.762 0.093 0.000 1.360 349 H HN 0.138 nan 8.280 nan 0.000 0.487 350 N N 0.202 118.917 118.700 0.026 0.000 2.036 350 N HA -0.155 4.584 4.740 -0.002 0.000 0.195 350 N C 1.952 177.477 175.510 0.025 0.000 1.037 350 N CA 1.593 54.691 53.050 0.080 0.000 0.855 350 N CB -0.450 38.163 38.487 0.210 0.000 1.033 350 N HN 0.339 nan 8.380 nan 0.000 0.423 351 I N 1.168 121.732 120.570 -0.009 0.000 2.361 351 I HA -0.144 4.024 4.170 -0.002 0.000 0.251 351 I C 2.114 178.262 176.117 0.050 0.000 1.133 351 I CA 0.426 61.723 61.300 -0.004 0.000 1.413 351 I CB -0.732 37.288 38.000 0.033 0.000 1.073 351 I HN 0.087 nan 8.210 nan 0.000 0.424 352 A N -0.636 122.204 122.820 0.032 0.000 1.930 352 A HA -0.184 4.135 4.320 -0.002 0.000 0.215 352 A C 2.280 179.863 177.584 -0.003 0.000 1.176 352 A CA 0.989 53.051 52.037 0.043 0.000 0.632 352 A CB -0.981 18.062 19.000 0.072 0.000 0.819 352 A HN 0.396 nan 8.150 nan 0.000 0.445 353 F N -0.586 119.218 119.950 -0.242 0.000 2.134 353 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 353 F C 2.060 177.713 175.800 -0.246 0.000 1.097 353 F CA 1.613 59.430 58.000 -0.306 0.000 1.264 353 F CB -0.428 38.309 39.000 -0.437 0.000 1.001 353 F HN 0.280 nan 8.300 nan 0.000 0.479 354 Y N 0.896 120.982 120.300 -0.357 0.000 2.128 354 Y HA -0.261 4.287 4.550 -0.002 0.000 0.284 354 Y C 2.666 178.316 175.900 -0.416 0.000 1.154 354 Y CA 1.857 59.629 58.100 -0.547 0.000 1.149 354 Y CB -0.965 37.068 38.460 -0.712 0.000 0.976 354 Y HN 0.120 nan 8.280 nan 0.000 0.505 355 Q N 0.185 119.949 119.800 -0.060 0.000 2.124 355 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 355 Q C 2.091 178.040 176.000 -0.085 0.000 0.977 355 Q CA 1.573 57.368 55.803 -0.013 0.000 0.850 355 Q CB -0.518 28.260 28.738 0.067 0.000 0.901 355 Q HN 0.643 nan 8.270 nan 0.000 0.429 356 Q N -0.084 119.633 119.800 -0.139 0.000 2.224 356 Q HA -0.120 4.218 4.340 -0.002 0.000 0.203 356 Q C 2.053 177.974 176.000 -0.133 0.000 0.970 356 Q CA 0.718 56.475 55.803 -0.076 0.000 0.865 356 Q CB -0.128 28.594 28.738 -0.027 0.000 0.922 356 Q HN 0.194 nan 8.270 nan 0.000 0.445 357 L N 0.183 121.149 121.223 -0.429 0.000 2.027 357 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 357 L C 2.008 178.712 176.870 -0.277 0.000 1.074 357 L CA 1.679 56.268 54.840 -0.419 0.000 0.745 357 L CB -0.334 41.205 42.059 -0.866 0.000 0.898 357 L HN 0.165 nan 8.230 nan 0.000 0.433 358 M N -0.894 118.552 119.600 -0.258 0.000 2.213 358 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 358 M C 2.261 178.482 176.300 -0.130 0.000 1.062 358 M CA 1.383 56.584 55.300 -0.164 0.000 1.105 358 M CB -1.413 31.152 32.600 -0.060 0.000 1.385 358 M HN 0.401 nan 8.290 nan 0.000 0.417 359 Q N 1.175 120.915 119.800 -0.100 0.000 2.020 359 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 359 Q C 1.928 177.850 176.000 -0.131 0.000 0.982 359 Q CA 1.871 57.631 55.803 -0.072 0.000 0.838 359 Q CB -0.157 28.573 28.738 -0.013 0.000 0.899 359 Q HN 0.440 nan 8.270 nan 0.000 0.423 360 K N -0.204 120.095 120.400 -0.167 0.000 2.057 360 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 360 K C 2.180 178.447 176.600 -0.555 0.000 1.049 360 K CA 1.481 57.569 56.287 -0.331 0.000 0.931 360 K CB -0.279 32.026 32.500 -0.325 0.000 0.714 360 K HN 0.288 nan 8.250 nan 0.000 0.440 361 I N 0.871 121.133 120.570 -0.513 0.000 2.163 361 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 361 I C 2.490 178.430 176.117 -0.294 0.000 1.085 361 I CA 1.413 62.467 61.300 -0.410 0.000 1.347 361 I CB -0.325 37.531 38.000 -0.240 0.000 1.044 361 I HN 0.187 nan 8.210 nan 0.000 0.408 362 R N 0.547 120.915 120.500 -0.220 0.000 2.081 362 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 362 R C 1.952 178.169 176.300 -0.138 0.000 1.131 362 R CA 1.788 57.793 56.100 -0.159 0.000 0.960 362 R CB -0.429 29.812 30.300 -0.099 0.000 0.856 362 R HN 0.358 nan 8.270 nan 0.000 0.436 363 D N 0.148 120.463 120.400 -0.143 0.000 2.117 363 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 363 D C 2.056 178.300 176.300 -0.094 0.000 0.987 363 D CA 1.889 55.824 54.000 -0.108 0.000 0.829 363 D CB -0.274 40.462 40.800 -0.108 0.000 0.961 363 D HN 0.203 nan 8.370 nan 0.000 0.460 364 S N 0.110 115.732 115.700 -0.130 0.000 2.399 364 S HA -0.117 4.352 4.470 -0.002 0.000 0.231 364 S C 2.156 176.785 174.600 0.048 0.000 1.022 364 S CA 0.622 58.806 58.200 -0.028 0.000 0.983 364 S CB -0.610 62.587 63.200 -0.006 0.000 0.803 364 S HN 0.299 nan 8.310 nan 0.000 0.480 365 I N 1.596 122.159 120.570 -0.012 0.000 2.546 365 I HA -0.065 4.104 4.170 -0.002 0.000 0.255 365 I C 2.410 178.514 176.117 -0.021 0.000 1.163 365 I CA 0.809 62.097 61.300 -0.021 0.000 1.457 365 I CB -0.436 37.469 38.000 -0.159 0.000 1.092 365 I HN 0.296 nan 8.210 nan 0.000 0.434 366 S N 0.502 116.180 115.700 -0.036 0.000 2.387 366 S HA -0.114 4.354 4.470 -0.002 0.000 0.226 366 S C 1.636 176.228 174.600 -0.013 0.000 1.026 366 S CA 1.070 59.251 58.200 -0.031 0.000 0.972 366 S CB -0.153 63.023 63.200 -0.039 0.000 0.814 366 S HN 0.464 nan 8.310 nan 0.000 0.477 367 E N 0.422 120.620 120.200 -0.004 0.000 2.489 367 E HA 0.227 4.575 4.350 -0.002 0.000 0.193 367 E C 0.897 177.512 176.600 0.024 0.000 1.057 367 E CA 0.093 56.497 56.400 0.007 0.000 0.866 367 E CB 0.028 29.731 29.700 0.005 0.000 0.916 367 E HN 0.478 nan 8.360 nan 0.000 0.500 368 G N 2.789 111.611 108.800 0.036 0.000 2.295 368 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.287 368 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.287 368 G C 0.446 175.390 174.900 0.074 0.000 1.055 368 G CA 0.780 45.914 45.100 0.056 0.000 0.922 368 G HN 0.448 nan 8.290 nan 0.000 0.503 369 R N -1.610 118.950 120.500 0.099 0.000 2.582 369 R HA 0.388 4.727 4.340 -0.002 0.000 0.453 369 R C 1.290 177.681 176.300 0.152 0.000 0.969 369 R CA -0.056 56.103 56.100 0.098 0.000 1.113 369 R CB -0.281 30.061 30.300 0.070 0.000 1.507 369 R HN 0.283 nan 8.270 nan 0.000 0.587 370 F N 1.966 121.944 119.950 0.046 0.000 2.095 370 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 370 F C 2.285 178.170 175.800 0.142 0.000 1.104 370 F CA 1.967 60.013 58.000 0.077 0.000 1.232 370 F CB -0.308 38.708 39.000 0.028 0.000 0.987 370 F HN 0.168 nan 8.300 nan 0.000 0.475 371 S N -0.301 115.305 115.700 -0.157 0.000 2.365 371 S HA -0.340 4.129 4.470 -0.002 0.000 0.225 371 S C 2.126 176.620 174.600 -0.176 0.000 1.039 371 S CA 1.817 59.871 58.200 -0.243 0.000 1.033 371 S CB -0.621 62.547 63.200 -0.054 0.000 0.887 371 S HN 0.617 nan 8.310 nan 0.000 0.447 372 Q N 0.090 119.856 119.800 -0.057 0.000 2.084 372 Q HA -0.051 4.287 4.340 -0.002 0.000 0.202 372 Q C 1.743 177.725 176.000 -0.032 0.000 0.978 372 Q CA 1.905 57.691 55.803 -0.029 0.000 0.844 372 Q CB -0.841 27.905 28.738 0.014 0.000 0.898 372 Q HN 0.661 nan 8.270 nan 0.000 0.426 373 F N 0.440 120.311 119.950 -0.132 0.000 2.065 373 F HA -0.225 4.300 4.527 -0.002 0.000 0.298 373 F C 1.943 177.682 175.800 -0.101 0.000 1.112 373 F CA 1.981 59.923 58.000 -0.096 0.000 1.212 373 F CB -0.948 38.016 39.000 -0.061 0.000 0.975 373 F HN 0.133 nan 8.300 nan 0.000 0.476 374 A N 0.126 122.765 122.820 -0.301 0.000 1.869 374 A HA -0.347 3.972 4.320 -0.002 0.000 0.218 374 A C 2.241 179.711 177.584 -0.191 0.000 1.203 374 A CA 2.283 54.127 52.037 -0.321 0.000 0.638 374 A CB -1.366 17.373 19.000 -0.435 0.000 0.831 374 A HN 0.655 nan 8.150 nan 0.000 0.450 375 Q N -0.833 118.870 119.800 -0.162 0.000 1.985 375 Q HA -0.238 4.101 4.340 -0.002 0.000 0.207 375 Q C 1.727 177.660 176.000 -0.113 0.000 0.996 375 Q CA 1.879 57.627 55.803 -0.093 0.000 0.851 375 Q CB -0.292 28.404 28.738 -0.070 0.000 0.921 375 Q HN 0.671 nan 8.270 nan 0.000 0.418 376 D N -0.301 120.012 120.400 -0.145 0.000 2.190 376 D HA -0.181 4.458 4.640 -0.002 0.000 0.200 376 D C 1.550 177.727 176.300 -0.206 0.000 0.992 376 D CA 0.889 54.798 54.000 -0.152 0.000 0.854 376 D CB -0.286 40.431 40.800 -0.140 0.000 0.936 376 D HN 0.219 nan 8.370 nan 0.000 0.462 377 F N 1.962 121.631 119.950 -0.470 0.000 2.074 377 F HA -0.058 4.468 4.527 -0.002 0.000 0.293 377 F C 2.378 178.005 175.800 -0.288 0.000 1.116 377 F CA 1.220 58.945 58.000 -0.459 0.000 1.212 377 F CB -0.113 38.428 39.000 -0.765 0.000 0.998 377 F HN -0.265 nan 8.300 nan 0.000 0.471 378 R N 0.542 120.816 120.500 -0.376 0.000 2.105 378 R HA -0.171 4.168 4.340 -0.002 0.000 0.239 378 R C 2.383 178.455 176.300 -0.381 0.000 1.135 378 R CA 1.154 56.924 56.100 -0.550 0.000 0.967 378 R CB -0.995 29.267 30.300 -0.063 0.000 0.861 378 R HN 0.452 nan 8.270 nan 0.000 0.442 379 A N 1.487 124.202 122.820 -0.176 0.000 1.834 379 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 379 A C 2.180 179.705 177.584 -0.099 0.000 1.203 379 A CA 1.585 53.583 52.037 -0.065 0.000 0.621 379 A CB -0.615 18.352 19.000 -0.054 0.000 0.841 379 A HN 0.261 nan 8.150 nan 0.000 0.446 380 R N -2.240 118.167 120.500 -0.154 0.000 2.091 380 R HA -0.205 4.134 4.340 -0.002 0.000 0.238 380 R C 2.109 178.325 176.300 -0.140 0.000 1.136 380 R CA 2.019 58.051 56.100 -0.112 0.000 0.959 380 R CB -0.554 29.698 30.300 -0.080 0.000 0.856 380 R HN 0.613 nan 8.270 nan 0.000 0.437 381 Y N 0.195 120.195 120.300 -0.499 0.000 2.128 381 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 381 Y C 1.573 177.321 175.900 -0.254 0.000 1.154 381 Y CA 1.878 59.653 58.100 -0.541 0.000 1.149 381 Y CB -0.277 37.467 38.460 -1.193 0.000 0.976 381 Y HN 0.033 nan 8.280 nan 0.000 0.505 382 F N -0.555 119.355 119.950 -0.066 0.000 2.748 382 F HA 0.128 4.654 4.527 -0.002 0.000 0.299 382 F C 2.310 178.057 175.800 -0.088 0.000 1.154 382 F CA 0.322 58.281 58.000 -0.069 0.000 1.446 382 F CB -1.351 37.654 39.000 0.010 0.000 1.112 382 F HN 0.140 nan 8.300 nan 0.000 0.584 383 A N 0.070 122.926 122.820 0.061 0.000 1.968 383 A HA -0.079 4.239 4.320 -0.002 0.000 0.217 383 A C 1.234 178.812 177.584 -0.010 0.000 1.169 383 A CA 0.203 52.254 52.037 0.022 0.000 0.638 383 A CB -0.418 18.581 19.000 -0.002 0.000 0.812 383 A HN 0.298 nan 8.150 nan 0.000 0.446 384 R N 0.483 120.952 120.500 -0.052 0.000 2.974 384 R HA -0.135 4.204 4.340 -0.002 0.000 0.258 384 R C -1.228 175.051 176.300 -0.036 0.000 0.892 384 R CA 0.773 56.832 56.100 -0.069 0.000 0.664 384 R CB -1.859 28.404 30.300 -0.062 0.000 1.478 384 R HN 0.892 nan 8.270 nan 0.000 0.498 385 N N 0.459 119.144 118.700 -0.025 0.000 2.479 385 N HA 0.296 5.035 4.740 -0.002 0.000 0.261 385 N C -0.271 175.244 175.510 0.009 0.000 0.979 385 N CA 0.044 53.090 53.050 -0.007 0.000 0.930 385 N CB 2.073 40.559 38.487 -0.002 0.000 1.172 385 N HN 0.399 nan 8.380 nan 0.000 0.499 386 S N 0.000 115.709 115.700 0.015 0.000 2.498 386 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 386 S CA 0.000 58.229 58.200 0.048 0.000 1.107 386 S CB 0.000 63.230 63.200 0.050 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517