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 2d3c_1_F DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.915 123.137 121.223 -0.002 0.000 2.162 4 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 4 L C 2.788 179.658 176.870 -0.000 0.000 1.086 4 L CA 2.932 57.771 54.840 -0.002 0.000 0.778 4 L CB -0.535 41.522 42.059 -0.004 0.000 0.928 4 L HN 0.969 nan 8.230 nan 0.000 0.446 5 T N -4.968 109.585 114.554 -0.001 0.000 3.055 5 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 5 T C 1.521 176.222 174.700 0.002 0.000 1.111 5 T CA 0.855 62.956 62.100 0.000 0.000 1.118 5 T CB -0.369 68.497 68.868 -0.002 0.000 0.909 5 T HN 0.189 nan 8.240 nan 0.000 0.501 6 D N 1.413 121.814 120.400 0.001 0.000 2.144 6 D HA 0.033 4.673 4.640 -0.000 0.000 0.199 6 D C 2.023 178.326 176.300 0.006 0.000 0.984 6 D CA 0.818 54.819 54.000 0.003 0.000 0.834 6 D CB -0.139 40.662 40.800 0.002 0.000 0.955 6 D HN 0.411 nan 8.370 nan 0.000 0.465 7 L N 0.102 121.329 121.223 0.007 0.000 2.068 7 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 7 L C 2.476 179.354 176.870 0.014 0.000 1.076 7 L CA 0.405 55.251 54.840 0.010 0.000 0.753 7 L CB -0.280 41.785 42.059 0.009 0.000 0.910 7 L HN -0.110 nan 8.230 nan 0.000 0.439 8 V N 0.121 120.043 119.914 0.013 0.000 2.594 8 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 8 V C 1.399 177.507 176.094 0.024 0.000 1.069 8 V CA 1.415 63.727 62.300 0.020 0.000 1.082 8 V CB -0.591 31.242 31.823 0.017 0.000 0.680 8 V HN 0.494 nan 8.190 nan 0.000 0.469 9 N N -0.325 118.385 118.700 0.016 0.000 2.214 9 N HA 0.231 4.971 4.740 -0.000 0.000 0.214 9 N C 0.307 175.824 175.510 0.013 0.000 1.132 9 N CA -0.050 53.007 53.050 0.012 0.000 0.856 9 N CB 0.271 38.759 38.487 0.002 0.000 1.020 9 N HN 0.375 nan 8.380 nan 0.000 0.509 10 L N 1.606 122.838 121.223 0.016 0.000 2.615 10 L HA -0.080 4.259 4.340 -0.000 0.000 0.284 10 L C 0.735 177.616 176.870 0.019 0.000 1.237 10 L CA 0.234 55.083 54.840 0.016 0.000 0.905 10 L CB 0.151 42.220 42.059 0.017 0.000 1.149 10 L HN 0.025 nan 8.230 nan 0.000 0.499 11 N N 3.750 122.460 118.700 0.016 0.000 2.401 11 N HA 0.126 4.866 4.740 -0.000 0.000 0.255 11 N C 0.663 176.185 175.510 0.020 0.000 1.110 11 N CA 0.024 53.085 53.050 0.019 0.000 0.949 11 N CB 0.962 39.459 38.487 0.016 0.000 1.110 11 N HN 0.525 nan 8.380 nan 0.000 0.490 12 L N 1.814 123.051 121.223 0.025 0.000 2.209 12 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 12 L C 1.891 178.772 176.870 0.019 0.000 1.094 12 L CA 0.387 55.240 54.840 0.023 0.000 0.790 12 L CB -0.241 41.834 42.059 0.028 0.000 0.932 12 L HN 0.498 nan 8.230 nan 0.000 0.447 13 S N 0.269 115.981 115.700 0.020 0.000 2.413 13 S HA -0.238 4.232 4.470 -0.000 0.000 0.237 13 S C 1.225 175.832 174.600 0.012 0.000 1.044 13 S CA 1.738 59.947 58.200 0.016 0.000 1.024 13 S CB -0.390 62.820 63.200 0.017 0.000 0.829 13 S HN 0.483 nan 8.310 nan 0.000 0.475 14 D N 0.207 120.614 120.400 0.011 0.000 2.371 14 D HA 0.047 4.687 4.640 -0.000 0.000 0.221 14 D C 1.417 177.722 176.300 0.008 0.000 0.986 14 D CA 0.915 54.920 54.000 0.009 0.000 0.899 14 D CB -0.083 40.722 40.800 0.008 0.000 0.902 14 D HN 0.473 nan 8.370 nan 0.000 0.530 15 T N -2.086 112.474 114.554 0.009 0.000 3.168 15 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 15 T C 0.844 175.548 174.700 0.007 0.000 0.931 15 T CA 0.181 62.285 62.100 0.008 0.000 0.949 15 T CB 1.011 69.885 68.868 0.009 0.000 1.229 15 T HN 0.222 nan 8.240 nan 0.000 0.504 16 T N -0.445 114.114 114.554 0.009 0.000 2.841 16 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 16 T C -0.086 174.619 174.700 0.008 0.000 1.166 16 T CA -0.742 61.363 62.100 0.007 0.000 1.007 16 T CB 2.415 71.287 68.868 0.007 0.000 1.253 16 T HN -0.074 nan 8.240 nan 0.000 0.511 17 E N -0.055 120.147 120.200 0.005 0.000 2.385 17 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 17 E C 0.276 176.878 176.600 0.005 0.000 1.013 17 E CA 0.149 56.551 56.400 0.003 0.000 0.866 17 E CB 0.198 29.897 29.700 -0.001 0.000 0.832 17 E HN 0.445 nan 8.360 nan 0.000 0.500 18 K N 0.853 121.256 120.400 0.006 0.000 2.440 18 K HA 0.105 4.425 4.320 -0.000 0.000 0.270 18 K C -0.366 176.243 176.600 0.014 0.000 0.980 18 K CA 0.225 56.516 56.287 0.006 0.000 0.953 18 K CB 0.555 33.059 32.500 0.006 0.000 0.925 18 K HN -0.133 nan 8.250 nan 0.000 0.497 19 I N 2.098 122.677 120.570 0.015 0.000 2.785 19 I HA 0.359 4.529 4.170 -0.000 0.000 0.302 19 I C -0.680 175.460 176.117 0.038 0.000 1.069 19 I CA -0.586 60.731 61.300 0.027 0.000 1.045 19 I CB 1.886 39.899 38.000 0.021 0.000 1.236 19 I HN 0.426 nan 8.210 nan 0.000 0.429 20 I N 4.667 125.274 120.570 0.061 0.000 2.389 20 I HA 0.650 4.820 4.170 -0.000 0.000 0.288 20 I C -0.316 175.869 176.117 0.114 0.000 0.999 20 I CA -0.673 60.678 61.300 0.085 0.000 1.129 20 I CB 1.604 39.662 38.000 0.096 0.000 1.288 20 I HN 0.594 nan 8.210 nan 0.000 0.444 21 A N 4.967 127.872 122.820 0.142 0.000 2.303 21 A HA 0.616 4.936 4.320 -0.000 0.000 0.320 21 A C -0.555 177.227 177.584 0.330 0.000 1.192 21 A CA -0.476 51.679 52.037 0.196 0.000 0.821 21 A CB 1.151 20.271 19.000 0.200 0.000 1.188 21 A HN 0.693 nan 8.150 nan 0.000 0.492 22 E N 1.906 122.280 120.200 0.290 0.000 2.073 22 E HA 0.460 4.810 4.350 -0.000 0.000 0.269 22 E C -1.736 175.069 176.600 0.341 0.000 0.917 22 E CA -0.221 56.377 56.400 0.330 0.000 0.757 22 E CB 0.176 30.012 29.700 0.226 0.000 1.111 22 E HN 0.487 nan 8.360 nan 0.000 0.410 23 Y N 4.153 124.635 120.300 0.302 0.000 2.393 23 Y HA 0.292 4.842 4.550 -0.000 0.000 0.338 23 Y C 0.237 176.303 175.900 0.277 0.000 1.029 23 Y CA -0.373 57.929 58.100 0.337 0.000 1.239 23 Y CB 0.490 39.274 38.460 0.541 0.000 1.170 23 Y HN 0.450 nan 8.280 nan 0.000 0.515 24 I N 4.436 125.139 120.570 0.223 0.000 2.412 24 I HA 0.383 4.553 4.170 -0.000 0.000 0.296 24 I C -0.638 175.612 176.117 0.221 0.000 0.987 24 I CA -0.690 60.609 61.300 -0.002 0.000 1.180 24 I CB 1.136 38.948 38.000 -0.314 0.000 1.340 24 I HN 0.742 nan 8.210 nan 0.000 0.455 25 W N 5.632 126.858 121.300 -0.123 0.000 3.039 25 W HA 0.807 5.467 4.660 -0.000 0.000 0.354 25 W C -2.082 174.297 176.519 -0.234 0.000 1.206 25 W CA -1.021 56.228 57.345 -0.159 0.000 1.134 25 W CB 0.470 29.841 29.460 -0.148 0.000 1.493 25 W HN 0.070 nan 8.180 nan 0.000 0.591 26 I N 2.474 123.016 120.570 -0.046 0.000 2.377 26 I HA 0.587 4.757 4.170 -0.000 0.000 0.293 26 I C 0.858 176.951 176.117 -0.039 0.000 0.987 26 I CA -0.683 60.463 61.300 -0.258 0.000 1.185 26 I CB 1.285 38.998 38.000 -0.478 0.000 1.341 26 I HN 0.739 nan 8.210 nan 0.000 0.455 27 G N 2.959 111.690 108.800 -0.114 0.000 2.525 27 G HA2 0.344 4.304 3.960 -0.000 0.000 0.287 27 G HA3 0.344 4.304 3.960 -0.000 0.000 0.287 27 G C 1.056 175.979 174.900 0.038 0.000 1.350 27 G CA -0.059 45.047 45.100 0.010 0.000 1.039 27 G HN 0.788 nan 8.290 nan 0.000 0.513 28 G N -0.578 108.261 108.800 0.064 0.000 2.485 28 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.221 28 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.221 28 G C 1.922 176.840 174.900 0.030 0.000 1.115 28 G CA 1.947 47.077 45.100 0.051 0.000 0.751 28 G HN 1.051 nan 8.290 nan 0.000 0.567 29 S N -0.849 114.865 115.700 0.024 0.000 2.558 29 S HA 0.361 4.831 4.470 -0.000 0.000 0.217 29 S C 1.956 176.578 174.600 0.037 0.000 0.975 29 S CA 0.940 59.158 58.200 0.029 0.000 0.912 29 S CB -0.023 63.196 63.200 0.031 0.000 0.776 29 S HN 1.546 nan 8.310 nan 0.000 0.526 30 G N 0.790 109.604 108.800 0.022 0.000 2.184 30 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 30 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 30 G C 0.585 175.538 174.900 0.088 0.000 0.975 30 G CA 0.692 45.812 45.100 0.033 0.000 0.642 30 G HN 0.481 nan 8.290 nan 0.000 0.536 31 M N 1.005 120.656 119.600 0.084 0.000 2.268 31 M HA 0.219 4.699 4.480 -0.000 0.000 0.355 31 M C -0.200 176.173 176.300 0.122 0.000 0.938 31 M CA 0.299 55.697 55.300 0.164 0.000 1.025 31 M CB 0.477 33.158 32.600 0.135 0.000 1.773 31 M HN 0.442 nan 8.290 nan 0.000 0.613 32 D N 1.567 121.980 120.400 0.020 0.000 2.349 32 D HA 0.360 5.000 4.640 -0.000 0.000 0.232 32 D C -0.428 175.798 176.300 -0.123 0.000 1.071 32 D CA -0.269 53.718 54.000 -0.021 0.000 0.832 32 D CB 1.662 42.439 40.800 -0.039 0.000 1.086 32 D HN 0.138 nan 8.370 nan 0.000 0.504 33 L N 2.100 123.276 121.223 -0.079 0.000 2.397 33 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 33 L C 0.853 177.532 176.870 -0.319 0.000 1.148 33 L CA -0.374 54.368 54.840 -0.164 0.000 0.825 33 L CB 0.616 42.717 42.059 0.071 0.000 1.117 33 L HN 0.186 nan 8.230 nan 0.000 0.456 34 R N 1.721 121.812 120.500 -0.681 0.000 2.725 34 R HA 0.689 5.029 4.340 -0.000 0.000 0.277 34 R C -1.143 174.464 176.300 -1.155 0.000 0.987 34 R CA -0.748 54.750 56.100 -1.003 0.000 0.901 34 R CB 2.140 31.484 30.300 -1.594 0.000 1.207 34 R HN 0.728 nan 8.270 nan 0.000 0.463 35 S N 0.343 115.620 115.700 -0.705 0.000 2.537 35 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 35 S C -1.045 173.554 174.600 -0.002 0.000 1.142 35 S CA -0.989 57.050 58.200 -0.269 0.000 0.870 35 S CB 2.536 65.745 63.200 0.015 0.000 1.112 35 S HN 0.656 nan 8.310 nan 0.000 0.466 36 K N 0.498 121.056 120.400 0.264 0.000 2.466 36 K HA 0.919 5.239 4.320 -0.000 0.000 0.260 36 K C -1.076 175.779 176.600 0.425 0.000 1.011 36 K CA -1.210 55.237 56.287 0.267 0.000 0.871 36 K CB 1.895 34.497 32.500 0.171 0.000 1.404 36 K HN 0.931 nan 8.250 nan 0.000 0.450 37 A N 1.210 124.266 122.820 0.394 0.000 2.374 37 A HA 0.751 5.071 4.320 -0.000 0.000 0.317 37 A C -1.040 176.759 177.584 0.357 0.000 1.094 37 A CA -1.030 51.239 52.037 0.387 0.000 0.765 37 A CB 1.130 20.278 19.000 0.247 0.000 1.268 37 A HN 0.884 nan 8.150 nan 0.000 0.438 38 R N 0.210 120.804 120.500 0.156 0.000 2.837 38 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 38 R C -1.282 174.993 176.300 -0.041 0.000 0.993 38 R CA -0.525 55.527 56.100 -0.080 0.000 0.931 38 R CB 1.248 31.154 30.300 -0.656 0.000 1.206 38 R HN 0.454 nan 8.270 nan 0.000 0.474 39 T N 2.808 117.329 114.554 -0.055 0.000 2.856 39 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 39 T C 0.084 174.744 174.700 -0.066 0.000 0.980 39 T CA -0.522 61.560 62.100 -0.030 0.000 1.091 39 T CB 0.629 69.489 68.868 -0.014 0.000 0.936 39 T HN 0.291 nan 8.240 nan 0.000 0.503 40 L N 4.018 125.220 121.223 -0.035 0.000 2.341 40 L HA 0.392 4.732 4.340 -0.000 0.000 0.267 40 L C -1.722 175.133 176.870 -0.025 0.000 1.009 40 L CA -2.662 52.154 54.840 -0.041 0.000 0.819 40 L CB 2.276 44.321 42.059 -0.025 0.000 1.323 40 L HN 0.355 nan 8.230 nan 0.000 0.425 41 P HA 0.034 nan 4.420 nan 0.000 0.222 41 P C 0.288 177.580 177.300 -0.013 0.000 1.153 41 P CA 0.443 63.531 63.100 -0.020 0.000 0.798 41 P CB 0.414 32.100 31.700 -0.024 0.000 0.796 42 G N -1.494 107.298 108.800 -0.013 0.000 2.649 42 G HA2 0.506 4.466 3.960 -0.000 0.000 0.290 42 G HA3 0.506 4.466 3.960 -0.000 0.000 0.290 42 G C -3.262 171.632 174.900 -0.009 0.000 1.426 42 G CA -1.352 43.743 45.100 -0.009 0.000 0.794 42 G HN -0.327 nan 8.290 nan 0.000 0.483 43 P HA 0.361 nan 4.420 nan 0.000 0.266 43 P C -0.590 176.699 177.300 -0.018 0.000 1.193 43 P CA -0.162 62.932 63.100 -0.010 0.000 0.770 43 P CB 1.098 32.791 31.700 -0.012 0.000 0.836 44 V N 1.926 121.827 119.914 -0.023 0.000 2.760 44 V HA 0.315 4.434 4.120 -0.000 0.000 0.309 44 V C 0.686 176.753 176.094 -0.045 0.000 1.077 44 V CA -0.340 61.941 62.300 -0.032 0.000 0.910 44 V CB 2.055 33.858 31.823 -0.032 0.000 1.008 44 V HN 0.641 nan 8.190 nan 0.000 0.424 45 T N -0.704 113.820 114.554 -0.051 0.000 2.975 45 T HA 0.172 4.522 4.350 -0.000 0.000 0.257 45 T C 0.066 174.721 174.700 -0.076 0.000 1.003 45 T CA 0.018 62.079 62.100 -0.066 0.000 0.932 45 T CB 0.254 69.085 68.868 -0.061 0.000 1.087 45 T HN 0.635 nan 8.240 nan 0.000 0.512 46 D N 1.738 122.100 120.400 -0.063 0.000 2.344 46 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 46 D C -1.886 174.376 176.300 -0.063 0.000 1.064 46 D CA -2.498 51.465 54.000 -0.063 0.000 0.829 46 D CB 2.090 42.861 40.800 -0.048 0.000 1.129 46 D HN -0.239 nan 8.370 nan 0.000 0.506 47 P HA -0.201 nan 4.420 nan 0.000 0.216 47 P C 0.964 178.238 177.300 -0.044 0.000 1.154 47 P CA 1.289 64.351 63.100 -0.063 0.000 0.865 47 P CB 0.038 31.705 31.700 -0.054 0.000 0.789 48 S N -1.561 114.114 115.700 -0.041 0.000 2.561 48 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 48 S C 1.396 175.971 174.600 -0.043 0.000 0.977 48 S CA 0.591 58.765 58.200 -0.044 0.000 0.926 48 S CB -0.642 62.533 63.200 -0.042 0.000 0.769 48 S HN 0.239 nan 8.310 nan 0.000 0.533 49 K N 0.459 120.836 120.400 -0.039 0.000 2.374 49 K HA 0.351 4.670 4.320 -0.000 0.000 0.196 49 K C -0.232 176.351 176.600 -0.028 0.000 1.023 49 K CA -0.086 56.180 56.287 -0.035 0.000 1.103 49 K CB 0.156 32.635 32.500 -0.034 0.000 0.848 49 K HN 0.364 nan 8.250 nan 0.000 0.528 50 L N 3.405 124.615 121.223 -0.023 0.000 2.312 50 L HA 0.265 4.605 4.340 -0.000 0.000 0.281 50 L C -2.004 174.884 176.870 0.030 0.000 1.070 50 L CA -2.180 52.663 54.840 0.005 0.000 0.805 50 L CB 0.646 42.702 42.059 -0.004 0.000 1.174 50 L HN -0.064 nan 8.230 nan 0.000 0.434 51 P HA 0.122 nan 4.420 nan 0.000 0.271 51 P C -0.909 176.467 177.300 0.128 0.000 1.218 51 P CA -0.349 62.768 63.100 0.028 0.000 0.780 51 P CB 0.817 32.493 31.700 -0.040 0.000 0.901 52 K N 0.793 121.257 120.400 0.107 0.000 2.149 52 K HA 0.355 4.675 4.320 -0.000 0.000 0.245 52 K C -0.306 176.470 176.600 0.293 0.000 1.024 52 K CA 0.075 56.494 56.287 0.220 0.000 0.899 52 K CB 0.396 32.965 32.500 0.116 0.000 1.038 52 K HN 0.475 nan 8.250 nan 0.000 0.496 53 W N 0.449 121.804 121.300 0.091 0.000 2.961 53 W HA 0.287 4.947 4.660 -0.000 0.000 0.368 53 W C -1.524 174.967 176.519 -0.046 0.000 1.213 53 W CA -0.707 56.607 57.345 -0.051 0.000 1.173 53 W CB 0.934 30.226 29.460 -0.279 0.000 1.487 53 W HN 0.780 nan 8.180 nan 0.000 0.585 54 N N 0.942 119.534 118.700 -0.179 0.000 2.647 54 N HA 0.603 5.343 4.740 -0.000 0.000 0.266 54 N C -1.683 173.468 175.510 -0.599 0.000 1.373 54 N CA -0.395 52.439 53.050 -0.361 0.000 0.807 54 N CB 3.078 41.421 38.487 -0.240 0.000 1.513 54 N HN 0.432 nan 8.380 nan 0.000 0.505 55 Y N -2.534 117.422 120.300 -0.572 0.000 2.705 55 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 55 Y C -1.362 174.350 175.900 -0.313 0.000 1.221 55 Y CA -1.188 56.589 58.100 -0.539 0.000 1.059 55 Y CB 0.596 38.602 38.460 -0.757 0.000 1.298 55 Y HN 0.404 nan 8.280 nan 0.000 0.459 56 D N 0.975 121.406 120.400 0.051 0.000 2.470 56 D HA 0.190 4.830 4.640 -0.000 0.000 0.226 56 D C 1.242 177.622 176.300 0.135 0.000 1.196 56 D CA 0.663 54.670 54.000 0.013 0.000 0.979 56 D CB 0.772 41.597 40.800 0.041 0.000 1.059 56 D HN 0.933 nan 8.370 nan 0.000 0.515 57 G N 2.210 110.940 108.800 -0.116 0.000 2.462 57 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 57 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 57 G C 1.513 176.452 174.900 0.066 0.000 1.121 57 G CA 1.019 46.130 45.100 0.018 0.000 0.758 57 G HN 0.545 nan 8.290 nan 0.000 0.559 58 S N 0.045 115.755 115.700 0.015 0.000 2.442 58 S HA -0.010 4.460 4.470 -0.000 0.000 0.236 58 S C 2.079 176.709 174.600 0.049 0.000 1.007 58 S CA 1.647 59.859 58.200 0.020 0.000 0.965 58 S CB -0.187 63.011 63.200 -0.003 0.000 0.773 58 S HN 0.138 nan 8.310 nan 0.000 0.504 59 S N 0.831 116.582 115.700 0.084 0.000 2.556 59 S HA 0.153 4.623 4.470 -0.000 0.000 0.216 59 S C 1.167 175.829 174.600 0.103 0.000 0.970 59 S CA 0.504 58.754 58.200 0.083 0.000 0.912 59 S CB 0.407 63.654 63.200 0.078 0.000 0.790 59 S HN 0.903 nan 8.310 nan 0.000 0.504 60 T N -2.217 112.425 114.554 0.148 0.000 3.145 60 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 60 T C 1.102 175.870 174.700 0.113 0.000 1.003 60 T CA 0.307 62.496 62.100 0.147 0.000 0.901 60 T CB 0.406 69.434 68.868 0.267 0.000 1.112 60 T HN 0.327 nan 8.240 nan 0.000 0.535 61 G N 1.747 110.598 108.800 0.084 0.000 2.295 61 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 61 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 61 G C 0.285 175.217 174.900 0.052 0.000 1.055 61 G CA 0.576 45.708 45.100 0.054 0.000 0.922 61 G HN 0.601 nan 8.290 nan 0.000 0.503 62 Q N -1.405 118.432 119.800 0.062 0.000 2.179 62 Q HA 0.595 4.934 4.340 -0.000 0.000 0.244 62 Q C 0.807 176.797 176.000 -0.016 0.000 0.808 62 Q CA 0.710 56.536 55.803 0.038 0.000 0.955 62 Q CB 1.261 30.057 28.738 0.097 0.000 1.141 62 Q HN 1.163 nan 8.270 nan 0.000 0.485 63 A N 1.330 124.139 122.820 -0.019 0.000 2.612 63 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 63 A C -2.853 174.712 177.584 -0.031 0.000 1.075 63 A CA -1.263 50.745 52.037 -0.048 0.000 0.680 63 A CB 1.090 20.032 19.000 -0.097 0.000 1.279 63 A HN -0.149 nan 8.150 nan 0.000 0.411 64 P HA 0.294 nan 4.420 nan 0.000 0.276 64 P C 1.008 178.291 177.300 -0.029 0.000 1.252 64 P CA 0.335 63.420 63.100 -0.025 0.000 0.802 64 P CB 0.906 32.591 31.700 -0.025 0.000 1.035 65 G N 1.375 110.163 108.800 -0.020 0.000 2.422 65 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 65 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 65 G C 0.879 175.764 174.900 -0.025 0.000 1.146 65 G CA 0.650 45.738 45.100 -0.020 0.000 0.769 65 G HN 0.525 nan 8.290 nan 0.000 0.547 66 E N -0.143 120.043 120.200 -0.025 0.000 2.371 66 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 66 E C 0.438 177.018 176.600 -0.033 0.000 1.012 66 E CA 0.633 57.017 56.400 -0.025 0.000 0.860 66 E CB 0.300 29.988 29.700 -0.020 0.000 0.811 66 E HN 0.328 nan 8.360 nan 0.000 0.502 67 D N -0.303 120.073 120.400 -0.040 0.000 2.739 67 D HA 0.094 4.734 4.640 -0.000 0.000 0.335 67 D C 0.408 176.664 176.300 -0.074 0.000 1.216 67 D CA -0.024 53.945 54.000 -0.052 0.000 0.808 67 D CB 0.039 40.810 40.800 -0.047 0.000 1.121 67 D HN -0.020 nan 8.370 nan 0.000 0.499 68 S N -0.213 115.440 115.700 -0.078 0.000 2.496 68 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 68 S C 0.735 175.236 174.600 -0.166 0.000 0.996 68 S CA 0.004 58.144 58.200 -0.099 0.000 0.927 68 S CB -0.109 63.047 63.200 -0.074 0.000 0.774 68 S HN 0.282 nan 8.310 nan 0.000 0.524 69 E N 1.266 121.365 120.200 -0.168 0.000 2.344 69 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 69 E C -1.170 175.242 176.600 -0.314 0.000 1.021 69 E CA -0.236 56.022 56.400 -0.238 0.000 0.887 69 E CB 1.319 30.921 29.700 -0.164 0.000 0.997 69 E HN 0.151 nan 8.360 nan 0.000 0.429 70 V N 4.661 124.254 119.914 -0.534 0.000 2.735 70 V HA 0.350 4.470 4.120 -0.000 0.000 0.310 70 V C -0.258 175.502 176.094 -0.556 0.000 1.061 70 V CA -0.931 61.010 62.300 -0.598 0.000 0.913 70 V CB 1.854 33.149 31.823 -0.879 0.000 1.005 70 V HN 0.527 nan 8.190 nan 0.000 0.428 71 I N 4.450 124.854 120.570 -0.276 0.000 2.437 71 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 71 I C -0.377 175.765 176.117 0.041 0.000 0.984 71 I CA -0.519 60.742 61.300 -0.064 0.000 1.214 71 I CB 1.618 39.680 38.000 0.103 0.000 1.365 71 I HN 0.398 nan 8.210 nan 0.000 0.469 72 L N 5.963 127.299 121.223 0.188 0.000 2.287 72 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 72 L C -1.079 176.135 176.870 0.574 0.000 1.022 72 L CA -0.738 54.292 54.840 0.317 0.000 0.814 72 L CB 1.033 43.281 42.059 0.315 0.000 1.217 72 L HN 0.315 nan 8.230 nan 0.000 0.420 73 Y N 3.389 123.860 120.300 0.285 0.000 2.342 73 Y HA 0.379 4.929 4.550 -0.000 0.000 0.338 73 Y C -2.124 173.891 175.900 0.191 0.000 0.965 73 Y CA -3.718 54.519 58.100 0.229 0.000 1.159 73 Y CB 0.892 39.502 38.460 0.249 0.000 1.157 73 Y HN 0.354 nan 8.280 nan 0.000 0.486 74 P HA 0.078 nan 4.420 nan 0.000 0.267 74 P C 0.168 177.535 177.300 0.112 0.000 1.205 74 P CA 0.221 63.384 63.100 0.105 0.000 0.765 74 P CB 0.996 32.698 31.700 0.004 0.000 0.828 75 Q N 1.331 121.190 119.800 0.097 0.000 2.384 75 Q HA 0.364 4.704 4.340 -0.000 0.000 0.264 75 Q C 0.177 176.200 176.000 0.038 0.000 0.825 75 Q CA 0.432 56.294 55.803 0.100 0.000 0.984 75 Q CB 0.935 29.768 28.738 0.159 0.000 1.183 75 Q HN 0.502 nan 8.270 nan 0.000 0.537 76 A N 0.816 123.643 122.820 0.012 0.000 2.488 76 A HA 0.707 5.027 4.320 -0.000 0.000 0.298 76 A C -1.129 176.306 177.584 -0.250 0.000 1.044 76 A CA -0.520 51.438 52.037 -0.131 0.000 0.693 76 A CB 1.207 20.175 19.000 -0.052 0.000 1.272 76 A HN 0.121 nan 8.150 nan 0.000 0.402 77 I N 1.574 121.866 120.570 -0.463 0.000 2.412 77 I HA 0.624 4.794 4.170 -0.000 0.000 0.296 77 I C -1.154 174.502 176.117 -0.769 0.000 0.987 77 I CA -0.387 60.682 61.300 -0.384 0.000 1.180 77 I CB 1.520 39.379 38.000 -0.235 0.000 1.340 77 I HN 0.623 nan 8.210 nan 0.000 0.455 78 F N 3.390 123.322 119.950 -0.029 0.000 2.599 78 F HA 0.443 4.969 4.527 -0.000 0.000 0.311 78 F C -0.165 175.622 175.800 -0.021 0.000 1.076 78 F CA -1.061 56.921 58.000 -0.030 0.000 0.937 78 F CB 1.363 40.354 39.000 -0.014 0.000 1.282 78 F HN 0.177 nan 8.300 nan 0.000 0.460 79 K N 0.843 121.332 120.400 0.147 0.000 2.326 79 K HA 0.113 4.433 4.320 -0.000 0.000 0.275 79 K C -0.715 176.011 176.600 0.210 0.000 1.018 79 K CA -0.394 55.945 56.287 0.087 0.000 0.962 79 K CB 0.397 32.808 32.500 -0.149 0.000 0.953 79 K HN 0.436 nan 8.250 nan 0.000 0.475 80 D N 4.090 124.626 120.400 0.226 0.000 2.325 80 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 80 D C -1.640 174.754 176.300 0.157 0.000 1.196 80 D CA -2.319 51.811 54.000 0.216 0.000 0.866 80 D CB 1.164 42.102 40.800 0.231 0.000 1.101 80 D HN 0.237 nan 8.370 nan 0.000 0.476 81 P HA -0.020 nan 4.420 nan 0.000 0.235 81 P C 1.131 178.104 177.300 -0.546 0.000 1.177 81 P CA 0.465 63.285 63.100 -0.467 0.000 0.785 81 P CB 0.111 31.444 31.700 -0.611 0.000 0.885 82 F N 0.796 120.730 119.950 -0.026 0.000 2.123 82 F HA 0.136 4.663 4.527 -0.000 0.000 0.289 82 F C 2.743 178.532 175.800 -0.018 0.000 1.099 82 F CA 0.818 58.799 58.000 -0.031 0.000 1.234 82 F CB -0.874 38.130 39.000 0.006 0.000 1.034 82 F HN -0.306 nan 8.300 nan 0.000 0.479 83 R N 0.134 120.765 120.500 0.219 0.000 2.193 83 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 83 R C 0.635 176.987 176.300 0.087 0.000 1.055 83 R CA 0.222 56.405 56.100 0.138 0.000 0.995 83 R CB -0.147 30.243 30.300 0.150 0.000 0.893 83 R HN 0.208 nan 8.270 nan 0.000 0.459 84 R N -1.893 118.650 120.500 0.072 0.000 3.819 84 R HA -0.286 4.054 4.340 -0.000 0.000 0.488 84 R C 0.952 177.332 176.300 0.135 0.000 0.241 84 R CA 0.898 57.047 56.100 0.082 0.000 1.530 84 R CB -1.470 28.810 30.300 -0.033 0.000 1.019 84 R HN 0.454 nan 8.270 nan 0.000 0.557 85 G N -0.340 108.539 108.800 0.131 0.000 2.672 85 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.324 85 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.324 85 G C 0.277 175.236 174.900 0.098 0.000 1.286 85 G CA 0.842 46.003 45.100 0.101 0.000 1.004 85 G HN 0.659 nan 8.290 nan 0.000 0.548 86 N N 2.343 121.082 118.700 0.066 0.000 2.270 86 N HA 0.074 4.814 4.740 -0.000 0.000 0.198 86 N C 0.419 175.963 175.510 0.056 0.000 1.117 86 N CA 0.075 53.153 53.050 0.046 0.000 0.845 86 N CB -0.110 38.392 38.487 0.025 0.000 0.980 86 N HN 0.491 nan 8.380 nan 0.000 0.486 87 N N 1.444 120.194 118.700 0.083 0.000 2.444 87 N HA 0.233 4.973 4.740 -0.000 0.000 0.255 87 N C 0.328 175.904 175.510 0.110 0.000 1.255 87 N CA 0.113 53.219 53.050 0.094 0.000 0.933 87 N CB 1.520 40.073 38.487 0.110 0.000 1.143 87 N HN 0.174 nan 8.380 nan 0.000 0.453 88 I N -2.426 118.209 120.570 0.108 0.000 2.865 88 I HA 0.508 4.678 4.170 -0.000 0.000 0.302 88 I C -1.052 175.140 176.117 0.124 0.000 1.140 88 I CA -1.085 60.275 61.300 0.100 0.000 1.021 88 I CB 1.653 39.677 38.000 0.040 0.000 1.233 88 I HN 0.136 nan 8.210 nan 0.000 0.427 89 L N 4.722 126.033 121.223 0.146 0.000 2.322 89 L HA 0.701 5.041 4.340 -0.000 0.000 0.279 89 L C -0.704 176.226 176.870 0.101 0.000 1.036 89 L CA -1.102 53.816 54.840 0.131 0.000 0.807 89 L CB 1.901 44.059 42.059 0.165 0.000 1.226 89 L HN 0.408 nan 8.230 nan 0.000 0.433 90 V N 3.490 123.408 119.914 0.007 0.000 2.419 90 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 90 V C -0.022 176.066 176.094 -0.009 0.000 1.017 90 V CA -0.423 61.826 62.300 -0.086 0.000 0.844 90 V CB 1.564 33.135 31.823 -0.419 0.000 1.011 90 V HN 0.684 nan 8.190 nan 0.000 0.429 91 M N 5.009 124.675 119.600 0.110 0.000 2.233 91 M HA 0.514 4.994 4.480 -0.000 0.000 0.350 91 M C -0.425 175.964 176.300 0.149 0.000 1.176 91 M CA 0.458 55.851 55.300 0.156 0.000 1.150 91 M CB 0.516 33.288 32.600 0.285 0.000 1.530 91 M HN 0.722 nan 8.290 nan 0.000 0.459 92 C N 2.325 121.732 119.300 0.179 0.000 2.973 92 C HA 0.765 5.225 4.460 -0.000 0.000 0.329 92 C C -0.703 174.394 174.990 0.179 0.000 1.327 92 C CA -0.707 58.441 59.018 0.217 0.000 1.632 92 C CB 2.378 30.298 27.740 0.300 0.000 2.098 92 C HN 0.817 nan 8.230 nan 0.000 0.469 93 D N -0.404 120.105 120.400 0.182 0.000 2.738 93 D HA 0.558 5.198 4.640 -0.000 0.000 0.237 93 D C -1.400 174.834 176.300 -0.110 0.000 1.123 93 D CA -0.068 53.960 54.000 0.047 0.000 0.856 93 D CB 1.741 42.685 40.800 0.239 0.000 1.552 93 D HN 0.610 nan 8.370 nan 0.000 0.480 94 C N 2.988 122.021 119.300 -0.446 0.000 2.351 94 C HA 0.668 5.128 4.460 -0.000 0.000 0.326 94 C C -0.848 173.592 174.990 -0.916 0.000 1.272 94 C CA -0.543 58.188 59.018 -0.478 0.000 1.650 94 C CB -0.615 26.998 27.740 -0.212 0.000 2.257 94 C HN 0.470 nan 8.230 nan 0.000 0.505 95 Y N 0.345 120.426 120.300 -0.365 0.000 2.553 95 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 95 Y C 0.840 176.580 175.900 -0.267 0.000 1.019 95 Y CA -0.701 57.167 58.100 -0.385 0.000 1.032 95 Y CB 1.439 39.528 38.460 -0.618 0.000 1.284 95 Y HN 0.689 nan 8.280 nan 0.000 0.466 96 T N -1.543 112.982 114.554 -0.048 0.000 2.748 96 T HA 0.147 4.497 4.350 -0.000 0.000 0.304 96 T C -2.054 172.631 174.700 -0.025 0.000 1.041 96 T CA -1.366 60.696 62.100 -0.063 0.000 1.033 96 T CB 0.913 69.745 68.868 -0.061 0.000 0.995 96 T HN 0.391 nan 8.240 nan 0.000 0.536 97 P HA 0.152 nan 4.420 nan 0.000 0.226 97 P C 1.111 178.411 177.300 -0.000 0.000 1.153 97 P CA 0.675 63.766 63.100 -0.016 0.000 0.777 97 P CB -0.262 31.418 31.700 -0.033 0.000 0.794 98 A N -0.427 122.388 122.820 -0.010 0.000 2.235 98 A HA 0.404 4.724 4.320 -0.000 0.000 0.208 98 A C 1.671 179.255 177.584 0.000 0.000 1.172 98 A CA 0.721 52.754 52.037 -0.007 0.000 0.786 98 A CB -1.433 17.558 19.000 -0.015 0.000 0.804 98 A HN 0.245 nan 8.150 nan 0.000 0.479 99 G N -0.598 108.208 108.800 0.012 0.000 2.143 99 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 99 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 99 G C -0.240 174.656 174.900 -0.006 0.000 0.991 99 G CA 0.239 45.337 45.100 -0.003 0.000 0.689 99 G HN 0.511 nan 8.290 nan 0.000 0.522 100 E N 1.269 121.471 120.200 0.003 0.000 2.289 100 E HA 0.321 4.670 4.350 -0.000 0.000 0.278 100 E C -2.222 174.352 176.600 -0.043 0.000 1.032 100 E CA -1.837 54.535 56.400 -0.046 0.000 0.854 100 E CB 1.489 31.149 29.700 -0.066 0.000 1.046 100 E HN 0.276 nan 8.360 nan 0.000 0.409 101 P HA 0.107 nan 4.420 nan 0.000 0.276 101 P C 0.270 177.364 177.300 -0.345 0.000 1.235 101 P CA -0.207 62.579 63.100 -0.523 0.000 0.772 101 P CB 0.333 31.587 31.700 -0.742 0.000 0.871 102 I N 1.991 122.355 120.570 -0.344 0.000 2.938 102 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 102 I C -1.479 174.545 176.117 -0.156 0.000 1.182 102 I CA -2.146 59.031 61.300 -0.204 0.000 1.388 102 I CB -0.544 37.351 38.000 -0.174 0.000 1.390 102 I HN 0.111 nan 8.210 nan 0.000 0.600 103 P HA -0.137 nan 4.420 nan 0.000 0.219 103 P C 1.069 178.342 177.300 -0.045 0.000 1.146 103 P CA 1.594 64.660 63.100 -0.057 0.000 0.808 103 P CB -0.169 31.510 31.700 -0.035 0.000 0.779 104 T N -5.389 109.134 114.554 -0.052 0.000 3.107 104 T HA 0.027 4.377 4.350 -0.000 0.000 0.249 104 T C 0.625 175.294 174.700 -0.051 0.000 1.096 104 T CA -0.345 61.737 62.100 -0.030 0.000 1.012 104 T CB -0.996 67.865 68.868 -0.011 0.000 0.977 104 T HN 0.107 nan 8.240 nan 0.000 0.527 105 N N 1.631 120.266 118.700 -0.109 0.000 2.402 105 N HA 0.096 4.836 4.740 -0.000 0.000 0.252 105 N C 0.831 176.292 175.510 -0.081 0.000 1.118 105 N CA -0.480 52.478 53.050 -0.153 0.000 0.945 105 N CB 0.275 38.566 38.487 -0.327 0.000 1.147 105 N HN 0.014 nan 8.380 nan 0.000 0.495 106 K N 2.730 123.112 120.400 -0.031 0.000 2.358 106 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 106 K C 1.407 177.945 176.600 -0.103 0.000 1.025 106 K CA -0.042 56.260 56.287 0.025 0.000 1.104 106 K CB 0.382 32.973 32.500 0.151 0.000 0.855 106 K HN 0.562 nan 8.250 nan 0.000 0.531 107 R N 0.160 120.444 120.500 -0.359 0.000 2.073 107 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 107 R C 1.980 178.173 176.300 -0.179 0.000 1.120 107 R CA 1.103 56.810 56.100 -0.656 0.000 0.967 107 R CB -0.233 29.621 30.300 -0.745 0.000 0.862 107 R HN 0.129 nan 8.270 nan 0.000 0.436 108 Y N 1.043 121.241 120.300 -0.170 0.000 2.097 108 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 108 Y C 2.383 178.275 175.900 -0.013 0.000 1.152 108 Y CA 2.374 60.449 58.100 -0.042 0.000 1.136 108 Y CB -0.178 38.260 38.460 -0.037 0.000 0.975 108 Y HN 0.107 nan 8.280 nan 0.000 0.498 109 S N 0.377 116.118 115.700 0.069 0.000 2.359 109 S HA -0.282 4.188 4.470 -0.000 0.000 0.224 109 S C 2.201 176.760 174.600 -0.068 0.000 1.035 109 S CA 1.209 59.401 58.200 -0.014 0.000 1.018 109 S CB -0.911 62.316 63.200 0.045 0.000 0.876 109 S HN 0.636 nan 8.310 nan 0.000 0.448 110 A N 1.485 124.293 122.820 -0.019 0.000 1.969 110 A HA 0.201 4.520 4.320 -0.000 0.000 0.218 110 A C 2.346 180.002 177.584 0.120 0.000 1.169 110 A CA 1.549 53.612 52.037 0.045 0.000 0.635 110 A CB -0.990 18.131 19.000 0.201 0.000 0.810 110 A HN 0.517 nan 8.150 nan 0.000 0.445 111 A N -0.179 122.672 122.820 0.051 0.000 1.902 111 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 111 A C 2.140 179.731 177.584 0.013 0.000 1.181 111 A CA 1.689 53.775 52.037 0.080 0.000 0.623 111 A CB -0.412 18.581 19.000 -0.012 0.000 0.818 111 A HN 0.444 nan 8.150 nan 0.000 0.443 112 K N -0.435 119.882 120.400 -0.138 0.000 2.032 112 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 112 K C 1.889 178.444 176.600 -0.074 0.000 1.048 112 K CA 1.705 57.910 56.287 -0.136 0.000 0.927 112 K CB -0.443 31.936 32.500 -0.202 0.000 0.712 112 K HN 0.572 nan 8.250 nan 0.000 0.441 113 I N 0.041 120.533 120.570 -0.129 0.000 2.286 113 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 113 I C 1.802 177.810 176.117 -0.182 0.000 1.115 113 I CA 1.281 62.459 61.300 -0.203 0.000 1.392 113 I CB -0.222 37.564 38.000 -0.357 0.000 1.065 113 I HN 0.032 nan 8.210 nan 0.000 0.418 114 F N 0.149 120.143 119.950 0.072 0.000 2.710 114 F HA -0.020 4.506 4.527 -0.000 0.000 0.298 114 F C 2.533 178.380 175.800 0.079 0.000 1.137 114 F CA 0.511 58.574 58.000 0.105 0.000 1.444 114 F CB -0.489 38.590 39.000 0.130 0.000 1.111 114 F HN -0.078 nan 8.300 nan 0.000 0.580 115 S N -0.996 114.811 115.700 0.179 0.000 2.404 115 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 115 S C 1.047 175.697 174.600 0.083 0.000 1.040 115 S CA 0.388 58.656 58.200 0.113 0.000 0.957 115 S CB -0.396 62.841 63.200 0.062 0.000 0.826 115 S HN 0.278 nan 8.310 nan 0.000 0.491 116 S N 3.354 119.087 115.700 0.055 0.000 3.074 116 S HA -0.019 4.451 4.470 -0.000 0.000 0.359 116 S C -1.810 172.828 174.600 0.064 0.000 1.207 116 S CA -0.837 57.389 58.200 0.044 0.000 1.061 116 S CB 0.454 63.668 63.200 0.022 0.000 0.769 116 S HN 0.069 nan 8.310 nan 0.000 0.512 117 P HA -0.093 nan 4.420 nan 0.000 0.223 117 P C 1.384 178.721 177.300 0.062 0.000 1.151 117 P CA 0.880 64.016 63.100 0.059 0.000 0.787 117 P CB 0.015 31.742 31.700 0.044 0.000 0.788 118 E N -0.272 119.963 120.200 0.058 0.000 2.285 118 E HA -0.042 4.307 4.350 -0.000 0.000 0.194 118 E C 1.671 178.318 176.600 0.080 0.000 0.997 118 E CA 0.840 57.276 56.400 0.059 0.000 0.845 118 E CB -1.140 28.590 29.700 0.049 0.000 0.782 118 E HN 0.100 nan 8.360 nan 0.000 0.491 119 V N 2.030 122.003 119.914 0.098 0.000 2.300 119 V HA -0.087 4.033 4.120 -0.000 0.000 0.241 119 V C 2.703 178.899 176.094 0.170 0.000 1.034 119 V CA 1.629 64.015 62.300 0.143 0.000 1.021 119 V CB -0.857 31.048 31.823 0.138 0.000 0.662 119 V HN 0.391 nan 8.190 nan 0.000 0.458 120 A N 0.323 123.242 122.820 0.164 0.000 1.940 120 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 120 A C 2.349 180.000 177.584 0.112 0.000 1.190 120 A CA 2.675 54.806 52.037 0.157 0.000 0.647 120 A CB -0.904 18.172 19.000 0.128 0.000 0.821 120 A HN 0.639 nan 8.150 nan 0.000 0.457 121 A N -1.226 121.644 122.820 0.083 0.000 1.969 121 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 121 A C 1.915 179.519 177.584 0.033 0.000 1.169 121 A CA 1.489 53.557 52.037 0.052 0.000 0.635 121 A CB -0.308 18.716 19.000 0.041 0.000 0.810 121 A HN 0.488 nan 8.150 nan 0.000 0.445 122 E N -0.465 119.763 120.200 0.047 0.000 2.358 122 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 122 E C -0.079 176.508 176.600 -0.021 0.000 1.010 122 E CA 0.254 56.661 56.400 0.012 0.000 0.856 122 E CB -0.145 29.582 29.700 0.045 0.000 0.795 122 E HN 0.674 nan 8.360 nan 0.000 0.504 123 E N 1.223 121.454 120.200 0.051 0.000 2.369 123 E HA -0.157 4.193 4.350 -0.000 0.000 0.165 123 E C -2.401 174.217 176.600 0.030 0.000 1.622 123 E CA -0.281 56.162 56.400 0.072 0.000 0.660 123 E CB -0.274 29.439 29.700 0.021 0.000 1.085 123 E HN 0.076 nan 8.360 nan 0.000 0.346 124 P HA 0.158 nan 4.420 nan 0.000 0.274 124 P C -0.608 176.810 177.300 0.197 0.000 1.231 124 P CA -0.027 63.103 63.100 0.049 0.000 0.790 124 P CB 0.433 32.303 31.700 0.283 0.000 0.951 125 W N 1.865 122.942 121.300 -0.372 0.000 2.702 125 W HA 0.420 5.080 4.660 -0.000 0.000 0.331 125 W C -0.876 175.399 176.519 -0.407 0.000 1.049 125 W CA -0.032 57.155 57.345 -0.264 0.000 1.230 125 W CB 0.908 30.253 29.460 -0.190 0.000 1.408 125 W HN 0.292 nan 8.180 nan 0.000 0.492 126 Y N 1.202 121.610 120.300 0.180 0.000 2.391 126 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 126 Y C 0.695 176.572 175.900 -0.038 0.000 0.965 126 Y CA -1.320 56.841 58.100 0.102 0.000 1.067 126 Y CB 2.143 40.657 38.460 0.090 0.000 1.199 126 Y HN 0.484 nan 8.280 nan 0.000 0.450 127 G N 3.205 112.053 108.800 0.079 0.000 2.502 127 G HA2 0.551 4.511 3.960 -0.000 0.000 0.311 127 G HA3 0.551 4.511 3.960 -0.000 0.000 0.311 127 G C -1.504 173.393 174.900 -0.005 0.000 1.270 127 G CA -0.547 44.538 45.100 -0.025 0.000 0.948 127 G HN 0.609 nan 8.290 nan 0.000 0.487 128 I N -0.008 120.542 120.570 -0.034 0.000 2.441 128 I HA 0.586 4.756 4.170 -0.000 0.000 0.295 128 I C -0.430 175.601 176.117 -0.143 0.000 0.994 128 I CA -0.905 60.346 61.300 -0.081 0.000 1.144 128 I CB 1.941 39.862 38.000 -0.130 0.000 1.314 128 I HN 0.412 nan 8.210 nan 0.000 0.445 129 E N 5.553 125.659 120.200 -0.156 0.000 2.028 129 E HA 0.216 4.566 4.350 -0.000 0.000 0.266 129 E C -1.060 175.328 176.600 -0.354 0.000 0.962 129 E CA -0.570 55.701 56.400 -0.216 0.000 0.784 129 E CB 1.034 30.654 29.700 -0.134 0.000 1.114 129 E HN 0.508 nan 8.360 nan 0.000 0.414 130 Q N 3.236 122.699 119.800 -0.562 0.000 2.337 130 Q HA 0.092 4.432 4.340 -0.000 0.000 0.255 130 Q C -0.882 174.898 176.000 -0.368 0.000 0.997 130 Q CA 0.185 55.629 55.803 -0.600 0.000 0.925 130 Q CB 0.522 28.601 28.738 -1.098 0.000 1.212 130 Q HN 0.343 nan 8.270 nan 0.000 0.436 131 E N 3.357 123.452 120.200 -0.176 0.000 2.242 131 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 131 E C -1.019 175.652 176.600 0.119 0.000 1.002 131 E CA -0.701 55.645 56.400 -0.090 0.000 0.841 131 E CB 1.110 30.712 29.700 -0.165 0.000 1.109 131 E HN 0.657 nan 8.360 nan 0.000 0.394 132 Y N -2.196 118.082 120.300 -0.036 0.000 2.705 132 Y HA 0.620 5.170 4.550 -0.000 0.000 0.332 132 Y C -0.972 174.863 175.900 -0.108 0.000 1.221 132 Y CA -1.184 56.848 58.100 -0.113 0.000 1.059 132 Y CB 1.242 39.570 38.460 -0.219 0.000 1.298 132 Y HN 0.232 nan 8.280 nan 0.000 0.459 133 T N 2.419 116.918 114.554 -0.092 0.000 2.876 133 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 133 T C -0.956 173.689 174.700 -0.091 0.000 1.014 133 T CA -0.716 61.293 62.100 -0.153 0.000 0.986 133 T CB 1.563 70.294 68.868 -0.228 0.000 1.021 133 T HN 0.624 nan 8.240 nan 0.000 0.458 134 L N 3.003 124.183 121.223 -0.071 0.000 2.309 134 L HA 0.653 4.993 4.340 -0.000 0.000 0.282 134 L C -0.688 176.075 176.870 -0.179 0.000 1.036 134 L CA -0.877 53.927 54.840 -0.060 0.000 0.806 134 L CB 1.063 43.150 42.059 0.047 0.000 1.220 134 L HN 0.365 nan 8.230 nan 0.000 0.429 135 L N 2.691 123.811 121.223 -0.171 0.000 2.401 135 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 135 L C -0.532 176.256 176.870 -0.137 0.000 0.991 135 L CA -0.796 53.918 54.840 -0.209 0.000 0.818 135 L CB 2.460 44.398 42.059 -0.201 0.000 1.321 135 L HN 0.588 nan 8.230 nan 0.000 0.413 136 Q N 2.401 122.130 119.800 -0.119 0.000 2.311 136 Q HA 0.110 4.450 4.340 -0.000 0.000 0.272 136 Q C -0.242 175.723 176.000 -0.058 0.000 1.012 136 Q CA 0.094 55.855 55.803 -0.068 0.000 0.891 136 Q CB 1.189 29.906 28.738 -0.035 0.000 1.201 136 Q HN 0.280 nan 8.270 nan 0.000 0.391 137 K N 2.591 122.958 120.400 -0.056 0.000 2.527 137 K HA -0.191 4.129 4.320 -0.000 0.000 0.278 137 K C -0.311 176.262 176.600 -0.045 0.000 0.981 137 K CA 0.491 56.746 56.287 -0.053 0.000 1.009 137 K CB 0.377 32.847 32.500 -0.050 0.000 0.895 137 K HN 0.675 nan 8.250 nan 0.000 0.493 138 D N 0.278 120.651 120.400 -0.045 0.000 3.164 138 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 138 D C 1.144 177.419 176.300 -0.043 0.000 1.437 138 D CA 2.596 56.571 54.000 -0.042 0.000 2.125 138 D CB -1.198 39.578 40.800 -0.041 0.000 1.321 138 D HN 0.808 nan 8.370 nan 0.000 0.465 139 T N -2.136 112.394 114.554 -0.039 0.000 3.014 139 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 139 T C 0.885 175.582 174.700 -0.006 0.000 1.078 139 T CA 1.347 63.420 62.100 -0.044 0.000 1.135 139 T CB 0.042 68.881 68.868 -0.049 0.000 0.895 139 T HN 0.204 nan 8.240 nan 0.000 0.480 140 N N 0.103 118.803 118.700 -0.000 0.000 2.776 140 N HA -0.122 4.618 4.740 -0.000 0.000 0.250 140 N C -0.855 174.686 175.510 0.053 0.000 1.112 140 N CA 0.698 53.745 53.050 -0.006 0.000 0.733 140 N CB -1.774 36.704 38.487 -0.015 0.000 1.097 140 N HN 0.773 nan 8.380 nan 0.000 0.558 141 W N 0.512 121.657 121.300 -0.258 0.000 2.551 141 W HA 0.399 5.059 4.660 0.000 0.000 0.330 141 W C -2.297 173.940 176.519 -0.471 0.000 1.063 141 W CA -1.940 55.186 57.345 -0.365 0.000 1.222 141 W CB 1.422 30.717 29.460 -0.274 0.000 1.349 141 W HN -0.130 nan 8.180 nan 0.000 0.536 142 P HA -0.060 nan 4.420 nan 0.000 0.265 142 P C 0.045 176.906 177.300 -0.732 0.000 1.193 142 P CA 0.293 62.685 63.100 -1.180 0.000 0.765 142 P CB 0.432 30.698 31.700 -2.391 0.000 0.823 143 L N 3.341 124.325 121.223 -0.398 0.000 2.640 143 L HA -0.040 4.300 4.340 -0.000 0.000 0.280 143 L C 1.521 178.218 176.870 -0.288 0.000 1.229 143 L CA 1.654 56.368 54.840 -0.210 0.000 0.919 143 L CB -0.719 41.302 42.059 -0.064 0.000 1.168 143 L HN 0.856 nan 8.230 nan 0.000 0.496 144 G N 2.940 111.512 108.800 -0.379 0.000 2.217 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 144 G C -0.354 174.218 174.900 -0.548 0.000 0.990 144 G CA -0.121 44.401 45.100 -0.963 0.000 0.627 144 G HN 0.571 nan 8.290 nan 0.000 0.522 145 W N 2.941 123.907 121.300 -0.556 0.000 2.261 145 W HA 0.584 5.244 4.660 -0.000 0.000 0.323 145 W C -1.499 174.961 176.519 -0.099 0.000 1.243 145 W CA -2.298 54.838 57.345 -0.347 0.000 1.210 145 W CB 0.163 29.299 29.460 -0.540 0.000 1.149 145 W HN 0.029 nan 8.180 nan 0.000 0.562 146 P HA 0.225 nan 4.420 nan 0.000 0.277 146 P C -0.394 177.019 177.300 0.189 0.000 1.240 146 P CA -0.203 62.977 63.100 0.133 0.000 0.798 146 P CB 1.048 32.794 31.700 0.076 0.000 0.979 147 I N 0.918 121.508 120.570 0.035 0.000 2.533 147 I HA 0.259 4.428 4.170 -0.000 0.000 0.284 147 I C 1.549 177.493 176.117 -0.289 0.000 1.109 147 I CA 0.545 61.742 61.300 -0.171 0.000 1.412 147 I CB -0.596 37.305 38.000 -0.165 0.000 1.396 147 I HN 0.698 nan 8.210 nan 0.000 0.543 148 G N 3.764 112.175 108.800 -0.649 0.000 2.198 148 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.257 148 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.257 148 G C 0.161 174.899 174.900 -0.269 0.000 1.042 148 G CA 0.012 44.791 45.100 -0.536 0.000 0.791 148 G HN 1.271 nan 8.290 nan 0.000 0.502 149 G N -1.839 106.858 108.800 -0.172 0.000 2.606 149 G HA2 0.798 4.758 3.960 -0.000 0.000 0.300 149 G HA3 0.798 4.758 3.960 -0.000 0.000 0.300 149 G C -1.297 173.563 174.900 -0.066 0.000 1.360 149 G CA -0.841 44.257 45.100 -0.004 0.000 0.783 149 G HN 0.605 nan 8.290 nan 0.000 0.484 150 F N 0.490 120.545 119.950 0.175 0.000 2.599 150 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 150 F C -1.803 173.873 175.800 -0.207 0.000 1.076 150 F CA -1.463 56.477 58.000 -0.100 0.000 0.937 150 F CB 2.335 41.364 39.000 0.048 0.000 1.282 150 F HN 0.330 nan 8.300 nan 0.000 0.460 151 P HA 0.268 nan 4.420 nan 0.000 0.279 151 P C -0.113 177.259 177.300 0.120 0.000 1.282 151 P CA -0.335 62.671 63.100 -0.158 0.000 0.788 151 P CB 0.385 31.823 31.700 -0.437 0.000 1.139 152 G N 0.370 109.298 108.800 0.213 0.000 2.647 152 G HA2 0.239 4.199 3.960 -0.000 0.000 0.234 152 G HA3 0.239 4.199 3.960 -0.000 0.000 0.234 152 G C -2.314 172.773 174.900 0.311 0.000 1.252 152 G CA -0.522 44.707 45.100 0.216 0.000 0.846 152 G HN 0.377 nan 8.290 nan 0.000 0.589 153 P HA 0.097 nan 4.420 nan 0.000 0.272 153 P C 0.127 177.518 177.300 0.153 0.000 1.230 153 P CA -0.277 62.839 63.100 0.025 0.000 0.788 153 P CB 0.481 32.122 31.700 -0.099 0.000 0.949 154 Q N 0.052 119.925 119.800 0.121 0.000 2.414 154 Q HA 0.273 4.613 4.340 -0.000 0.000 0.288 154 Q C 1.109 177.138 176.000 0.048 0.000 1.086 154 Q CA 1.511 57.471 55.803 0.261 0.000 0.943 154 Q CB -0.087 28.751 28.738 0.167 0.000 1.282 154 Q HN 0.838 nan 8.270 nan 0.000 0.438 155 G N 1.360 110.166 108.800 0.010 0.000 4.241 155 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.193 155 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.193 155 G C -1.820 172.981 174.900 -0.165 0.000 1.789 155 G CA -0.019 45.028 45.100 -0.089 0.000 1.025 155 G HN 0.619 nan 8.290 nan 0.000 0.346 156 P HA 0.266 nan 4.420 nan 0.000 0.249 156 P C 0.792 177.882 177.300 -0.350 0.000 1.229 156 P CA 0.509 63.377 63.100 -0.386 0.000 0.788 156 P CB -0.181 31.255 31.700 -0.439 0.000 1.072 157 Y N -1.470 118.835 120.300 0.009 0.000 2.269 157 Y HA -0.005 4.545 4.550 -0.000 0.000 0.294 157 Y C 1.353 177.202 175.900 -0.087 0.000 1.120 157 Y CA -0.415 57.654 58.100 -0.053 0.000 1.159 157 Y CB -0.944 37.505 38.460 -0.018 0.000 1.024 157 Y HN -0.181 nan 8.280 nan 0.000 0.532 158 Y N 1.254 121.562 120.300 0.014 0.000 2.804 158 Y HA -0.056 4.494 4.550 -0.000 0.000 0.338 158 Y C 0.758 176.613 175.900 -0.075 0.000 1.252 158 Y CA -0.587 57.480 58.100 -0.055 0.000 1.576 158 Y CB -0.229 38.217 38.460 -0.023 0.000 1.223 158 Y HN 0.384 nan 8.280 nan 0.000 0.536 159 C N 3.989 122.923 119.300 -0.611 0.000 4.259 159 C HA -0.209 4.251 4.460 -0.000 0.000 0.294 159 C C 1.274 176.147 174.990 -0.196 0.000 1.459 159 C CA 0.569 59.316 59.018 -0.452 0.000 2.016 159 C CB -2.407 24.997 27.740 -0.560 0.000 1.274 159 C HN 1.243 nan 8.230 nan 0.000 0.792 160 G N -0.430 108.276 108.800 -0.156 0.000 2.528 160 G HA2 0.719 4.679 3.960 -0.000 0.000 0.289 160 G HA3 0.719 4.679 3.960 -0.000 0.000 0.289 160 G C -0.493 174.377 174.900 -0.050 0.000 1.192 160 G CA -0.094 44.955 45.100 -0.086 0.000 0.921 160 G HN 1.115 nan 8.290 nan 0.000 0.512 161 I N -3.020 117.530 120.570 -0.034 0.000 2.865 161 I HA 0.916 5.086 4.170 -0.000 0.000 0.302 161 I C 0.121 176.224 176.117 -0.024 0.000 1.140 161 I CA -0.822 60.473 61.300 -0.009 0.000 1.021 161 I CB 2.285 40.288 38.000 0.006 0.000 1.233 161 I HN 1.357 nan 8.210 nan 0.000 0.427 162 G N 2.167 110.958 108.800 -0.014 0.000 2.484 162 G HA2 0.276 4.236 3.960 -0.000 0.000 0.685 162 G HA3 0.276 4.236 3.960 -0.000 0.000 0.685 162 G C 0.084 174.967 174.900 -0.028 0.000 1.294 162 G CA -0.218 44.874 45.100 -0.013 0.000 0.879 162 G HN 1.393 nan 8.290 nan 0.000 0.646 163 A N -0.206 122.621 122.820 0.012 0.000 2.019 163 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 163 A C 1.915 179.538 177.584 0.065 0.000 1.164 163 A CA 2.414 54.478 52.037 0.046 0.000 0.644 163 A CB -0.357 18.694 19.000 0.084 0.000 0.805 163 A HN 1.189 nan 8.150 nan 0.000 0.449 164 E N 0.020 120.253 120.200 0.055 0.000 2.479 164 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 164 E C 1.240 177.882 176.600 0.069 0.000 1.049 164 E CA 0.747 57.236 56.400 0.148 0.000 0.870 164 E CB 0.030 29.813 29.700 0.138 0.000 0.944 164 E HN 0.671 nan 8.360 nan 0.000 0.492 165 K N -0.189 120.104 120.400 -0.177 0.000 2.424 165 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 165 K C 0.421 176.693 176.600 -0.547 0.000 1.190 165 K CA 0.345 56.541 56.287 -0.151 0.000 0.935 165 K CB 0.834 33.286 32.500 -0.079 0.000 1.087 165 K HN 0.002 nan 8.250 nan 0.000 0.524 166 S N 1.318 116.618 115.700 -0.666 0.000 2.669 166 S HA 0.468 4.938 4.470 -0.000 0.000 0.315 166 S C -1.237 173.162 174.600 -0.336 0.000 1.106 166 S CA -0.829 57.139 58.200 -0.386 0.000 1.107 166 S CB 0.095 63.271 63.200 -0.040 0.000 0.990 166 S HN 0.063 nan 8.310 nan 0.000 0.471 167 F N 3.193 123.351 119.950 0.347 0.000 2.334 167 F HA 0.630 5.157 4.527 -0.000 0.000 0.367 167 F C 1.386 177.395 175.800 0.347 0.000 1.115 167 F CA -0.541 57.635 58.000 0.294 0.000 1.116 167 F CB 1.172 40.289 39.000 0.195 0.000 1.230 167 F HN 0.853 nan 8.300 nan 0.000 0.484 168 G N 2.281 111.255 108.800 0.289 0.000 2.131 168 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.201 168 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.201 168 G C 1.342 176.082 174.900 -0.266 0.000 1.000 168 G CA 0.138 45.258 45.100 0.034 0.000 0.680 168 G HN 0.653 nan 8.290 nan 0.000 0.514 169 R N 0.076 120.451 120.500 -0.209 0.000 2.105 169 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 169 R C 2.136 178.278 176.300 -0.263 0.000 1.135 169 R CA 2.077 57.947 56.100 -0.382 0.000 0.967 169 R CB -0.337 29.916 30.300 -0.079 0.000 0.861 169 R HN 0.408 nan 8.270 nan 0.000 0.442 170 D N 0.428 120.748 120.400 -0.133 0.000 2.412 170 D HA -0.267 4.373 4.640 -0.000 0.000 0.191 170 D C 1.743 177.973 176.300 -0.117 0.000 1.019 170 D CA 2.167 56.111 54.000 -0.093 0.000 0.866 170 D CB -0.316 40.450 40.800 -0.056 0.000 0.966 170 D HN 0.284 nan 8.370 nan 0.000 0.459 171 I N -0.188 120.288 120.570 -0.156 0.000 2.179 171 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 171 I C 2.437 178.464 176.117 -0.151 0.000 1.088 171 I CA 0.611 61.828 61.300 -0.138 0.000 1.357 171 I CB -0.193 37.716 38.000 -0.152 0.000 1.051 171 I HN -0.041 nan 8.210 nan 0.000 0.409 172 V N 0.568 120.298 119.914 -0.306 0.000 2.233 172 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 172 V C 2.090 178.162 176.094 -0.036 0.000 1.050 172 V CA 2.146 64.296 62.300 -0.249 0.000 1.010 172 V CB -0.729 30.723 31.823 -0.618 0.000 0.637 172 V HN 0.406 nan 8.190 nan 0.000 0.444 173 D N 0.045 120.413 120.400 -0.054 0.000 2.178 173 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 173 D C 2.184 178.504 176.300 0.033 0.000 0.980 173 D CA 1.540 55.565 54.000 0.042 0.000 0.842 173 D CB -0.228 40.570 40.800 -0.002 0.000 0.948 173 D HN 0.453 nan 8.370 nan 0.000 0.472 174 A N 0.467 123.284 122.820 -0.006 0.000 1.858 174 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 174 A C 2.120 179.699 177.584 -0.009 0.000 1.190 174 A CA 1.640 53.664 52.037 -0.022 0.000 0.617 174 A CB -0.936 18.050 19.000 -0.023 0.000 0.827 174 A HN 0.365 nan 8.150 nan 0.000 0.443 175 H N -2.067 116.954 119.070 -0.082 0.000 2.290 175 H HA -0.225 4.330 4.556 -0.000 0.000 0.298 175 H C 1.988 177.278 175.328 -0.063 0.000 1.087 175 H CA 2.276 58.251 56.048 -0.122 0.000 1.291 175 H CB -0.525 29.125 29.762 -0.187 0.000 1.369 175 H HN 0.662 nan 8.280 nan 0.000 0.492 176 Y N 1.489 121.731 120.300 -0.096 0.000 2.040 176 Y HA -0.324 4.226 4.550 -0.000 0.000 0.275 176 Y C 2.801 178.600 175.900 -0.168 0.000 1.171 176 Y CA 1.844 59.871 58.100 -0.123 0.000 1.123 176 Y CB 0.067 38.516 38.460 -0.018 0.000 0.963 176 Y HN 0.231 nan 8.280 nan 0.000 0.493 177 K N -0.123 120.268 120.400 -0.015 0.000 2.057 177 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 177 K C 2.314 178.850 176.600 -0.106 0.000 1.050 177 K CA 0.855 57.078 56.287 -0.107 0.000 0.935 177 K CB -0.378 32.045 32.500 -0.128 0.000 0.715 177 K HN 0.382 nan 8.250 nan 0.000 0.439 178 A N 1.566 124.274 122.820 -0.186 0.000 1.884 178 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 178 A C 2.522 179.983 177.584 -0.204 0.000 1.197 178 A CA 1.950 53.827 52.037 -0.267 0.000 0.637 178 A CB -1.276 17.498 19.000 -0.375 0.000 0.827 178 A HN 0.442 nan 8.150 nan 0.000 0.450 179 C N -0.995 118.113 119.300 -0.319 0.000 2.413 179 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 179 C C 2.672 177.601 174.990 -0.102 0.000 1.228 179 C CA 1.133 59.977 59.018 -0.290 0.000 1.731 179 C CB -1.647 25.818 27.740 -0.459 0.000 2.042 179 C HN 0.648 nan 8.230 nan 0.000 0.468 180 L N -0.503 120.702 121.223 -0.031 0.000 2.013 180 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 180 L C 2.496 179.378 176.870 0.020 0.000 1.073 180 L CA 2.256 57.101 54.840 0.008 0.000 0.753 180 L CB -0.853 41.206 42.059 0.001 0.000 0.890 180 L HN 0.488 nan 8.230 nan 0.000 0.432 181 Y N 0.427 120.668 120.300 -0.097 0.000 2.181 181 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 181 Y C 2.447 178.316 175.900 -0.052 0.000 1.146 181 Y CA 1.427 59.477 58.100 -0.083 0.000 1.164 181 Y CB -0.208 38.183 38.460 -0.115 0.000 0.982 181 Y HN 0.106 nan 8.280 nan 0.000 0.515 182 A N -0.156 122.719 122.820 0.092 0.000 1.972 182 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 182 A C 1.993 179.640 177.584 0.105 0.000 1.169 182 A CA 1.590 53.672 52.037 0.076 0.000 0.635 182 A CB -1.337 17.684 19.000 0.034 0.000 0.810 182 A HN 1.119 nan 8.150 nan 0.000 0.446 183 G N -1.877 106.962 108.800 0.065 0.000 2.143 183 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.175 183 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.175 183 G C -0.061 174.949 174.900 0.183 0.000 1.004 183 G CA -0.090 45.080 45.100 0.116 0.000 0.671 183 G HN 0.313 nan 8.290 nan 0.000 0.512 184 I N 1.231 121.838 120.570 0.060 0.000 2.556 184 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 184 I C 0.728 176.850 176.117 0.010 0.000 1.114 184 I CA -0.571 60.721 61.300 -0.012 0.000 1.418 184 I CB 0.762 38.661 38.000 -0.169 0.000 1.394 184 I HN 0.153 nan 8.210 nan 0.000 0.552 185 N N 6.996 125.709 118.700 0.021 0.000 2.671 185 N HA 0.134 4.874 4.740 -0.000 0.000 0.274 185 N C -0.593 174.920 175.510 0.005 0.000 1.188 185 N CA 0.034 53.085 53.050 0.002 0.000 1.065 185 N CB -0.139 38.331 38.487 -0.027 0.000 1.415 185 N HN 0.583 nan 8.380 nan 0.000 0.511 186 I N 2.048 122.634 120.570 0.026 0.000 2.321 186 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 186 I C 0.974 177.128 176.117 0.062 0.000 0.998 186 I CA -0.179 61.144 61.300 0.038 0.000 1.227 186 I CB 0.927 38.929 38.000 0.004 0.000 1.368 186 I HN 0.484 nan 8.210 nan 0.000 0.466 187 S N 4.818 120.534 115.700 0.027 0.000 2.486 187 S HA 0.542 5.012 4.470 -0.000 0.000 0.220 187 S C 0.673 175.297 174.600 0.041 0.000 1.011 187 S CA 0.199 58.420 58.200 0.034 0.000 0.921 187 S CB 0.303 63.502 63.200 -0.002 0.000 0.785 187 S HN 0.957 nan 8.310 nan 0.000 0.517 188 G N 0.790 109.548 108.800 -0.069 0.000 2.316 188 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 188 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 188 G C -1.608 173.170 174.900 -0.203 0.000 1.399 188 G CA -0.554 44.471 45.100 -0.126 0.000 0.833 188 G HN 0.765 nan 8.290 nan 0.000 0.565 189 I N -1.891 118.589 120.570 -0.150 0.000 3.174 189 I HA 0.982 5.152 4.170 -0.000 0.000 0.313 189 I C -1.002 175.166 176.117 0.086 0.000 1.155 189 I CA -1.403 59.890 61.300 -0.012 0.000 0.977 189 I CB 2.859 40.833 38.000 -0.042 0.000 1.248 189 I HN 0.966 nan 8.210 nan 0.000 0.453 190 N N 0.533 119.324 118.700 0.151 0.000 2.935 190 N HA 0.498 5.238 4.740 -0.000 0.000 0.248 190 N C -0.921 174.610 175.510 0.035 0.000 1.276 190 N CA -0.817 52.276 53.050 0.071 0.000 0.906 190 N CB 1.185 39.626 38.487 -0.077 0.000 1.564 190 N HN 0.999 nan 8.380 nan 0.000 0.500 191 G N 0.194 108.847 108.800 -0.245 0.000 2.378 191 G HA2 0.322 4.282 3.960 -0.000 0.000 0.255 191 G HA3 0.322 4.282 3.960 -0.000 0.000 0.255 191 G C -0.361 174.186 174.900 -0.589 0.000 1.270 191 G CA -0.188 44.370 45.100 -0.903 0.000 0.876 191 G HN 0.547 nan 8.290 nan 0.000 0.521 192 E N 0.866 120.739 120.200 -0.546 0.000 2.504 192 E HA 0.205 4.555 4.350 -0.000 0.000 0.253 192 E C 1.696 178.287 176.600 -0.016 0.000 1.151 192 E CA -0.765 55.537 56.400 -0.163 0.000 0.972 192 E CB 1.502 31.120 29.700 -0.137 0.000 1.247 192 E HN 0.127 nan 8.360 nan 0.000 0.519 193 V N 0.583 120.584 119.914 0.145 0.000 2.358 193 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 193 V C 1.563 177.790 176.094 0.223 0.000 1.047 193 V CA 1.344 63.766 62.300 0.202 0.000 1.035 193 V CB -0.267 31.643 31.823 0.145 0.000 0.658 193 V HN 0.544 nan 8.190 nan 0.000 0.452 194 M N 3.266 122.948 119.600 0.137 0.000 2.146 194 M HA 0.315 4.795 4.480 -0.000 0.000 0.357 194 M C -2.513 173.771 176.300 -0.026 0.000 1.261 194 M CA -1.865 53.535 55.300 0.168 0.000 1.106 194 M CB 1.539 34.241 32.600 0.170 0.000 1.612 194 M HN -0.024 nan 8.290 nan 0.000 0.470 195 P HA 0.089 nan 4.420 nan 0.000 0.263 195 P C 0.474 177.848 177.300 0.124 0.000 1.195 195 P CA 1.095 63.984 63.100 -0.352 0.000 0.762 195 P CB 0.488 31.673 31.700 -0.860 0.000 0.799 196 G N 1.749 110.631 108.800 0.136 0.000 2.175 196 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 196 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 196 G C -0.002 174.885 174.900 -0.021 0.000 0.982 196 G CA -0.071 45.121 45.100 0.153 0.000 0.641 196 G HN 0.705 nan 8.290 nan 0.000 0.527 197 Q N -0.508 119.147 119.800 -0.242 0.000 2.293 197 Q HA 0.621 4.961 4.340 -0.000 0.000 0.261 197 Q C -0.638 175.007 176.000 -0.593 0.000 0.960 197 Q CA -0.999 54.616 55.803 -0.313 0.000 0.882 197 Q CB 1.061 29.662 28.738 -0.228 0.000 1.275 197 Q HN 0.332 nan 8.270 nan 0.000 0.445 198 W N 1.326 122.259 121.300 -0.611 0.000 3.021 198 W HA 0.547 5.206 4.660 -0.000 0.000 0.337 198 W C -0.663 175.510 176.519 -0.577 0.000 1.171 198 W CA -0.529 56.471 57.345 -0.576 0.000 1.060 198 W CB 1.509 30.641 29.460 -0.547 0.000 1.472 198 W HN 0.568 nan 8.180 nan 0.000 0.594 199 E N 0.998 121.241 120.200 0.072 0.000 2.352 199 E HA 0.456 4.806 4.350 -0.000 0.000 0.280 199 E C -1.841 174.906 176.600 0.245 0.000 0.930 199 E CA -0.687 55.748 56.400 0.059 0.000 0.765 199 E CB 1.791 31.469 29.700 -0.037 0.000 1.219 199 E HN 0.281 nan 8.360 nan 0.000 0.434 200 F N 0.572 120.605 119.950 0.139 0.000 2.603 200 F HA 0.643 5.170 4.527 -0.000 0.000 0.317 200 F C -1.188 174.605 175.800 -0.010 0.000 1.066 200 F CA -0.877 57.140 58.000 0.028 0.000 0.941 200 F CB 1.423 40.453 39.000 0.050 0.000 1.291 200 F HN 0.220 nan 8.300 nan 0.000 0.472 201 Q N 1.649 121.522 119.800 0.122 0.000 2.331 201 Q HA 0.600 4.940 4.340 -0.000 0.000 0.267 201 Q C -1.211 174.859 176.000 0.117 0.000 1.006 201 Q CA -0.929 54.888 55.803 0.023 0.000 0.818 201 Q CB 2.545 31.279 28.738 -0.006 0.000 1.276 201 Q HN 0.666 nan 8.270 nan 0.000 0.450 202 V N 3.201 123.163 119.914 0.080 0.000 2.339 202 V HA 0.366 4.486 4.120 -0.000 0.000 0.261 202 V C 0.908 176.995 176.094 -0.012 0.000 1.058 202 V CA -0.261 62.076 62.300 0.062 0.000 0.897 202 V CB 0.184 32.041 31.823 0.057 0.000 1.052 202 V HN 0.899 nan 8.190 nan 0.000 0.480 203 G N 6.893 115.675 108.800 -0.029 0.000 2.593 203 G HA2 0.169 4.129 3.960 -0.000 0.000 0.279 203 G HA3 0.169 4.129 3.960 -0.000 0.000 0.279 203 G C -2.402 172.411 174.900 -0.146 0.000 1.329 203 G CA -0.801 44.249 45.100 -0.082 0.000 1.036 203 G HN 0.582 nan 8.290 nan 0.000 0.555 204 P HA 0.232 nan 4.420 nan 0.000 0.269 204 P C -0.715 176.298 177.300 -0.477 0.000 1.263 204 P CA 0.187 63.040 63.100 -0.412 0.000 0.813 204 P CB 0.821 32.124 31.700 -0.663 0.000 0.868 205 S N 1.960 117.507 115.700 -0.255 0.000 2.513 205 S HA 0.438 4.908 4.470 -0.000 0.000 0.299 205 S C -0.113 174.467 174.600 -0.033 0.000 1.087 205 S CA -0.804 57.302 58.200 -0.157 0.000 1.012 205 S CB 1.526 64.694 63.200 -0.054 0.000 1.044 205 S HN 0.365 nan 8.310 nan 0.000 0.485 206 V N 2.577 122.475 119.914 -0.026 0.000 2.461 206 V HA 0.764 4.884 4.120 -0.000 0.000 0.275 206 V C 0.978 177.077 176.094 0.009 0.000 1.047 206 V CA 0.695 63.061 62.300 0.110 0.000 0.955 206 V CB -0.158 31.757 31.823 0.153 0.000 0.988 206 V HN 1.200 nan 8.190 nan 0.000 0.471 207 G N 5.088 113.880 108.800 -0.013 0.000 2.698 207 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.337 207 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.337 207 G C 0.705 175.000 174.900 -1.008 0.000 1.286 207 G CA 1.234 45.802 45.100 -0.887 0.000 1.000 207 G HN 1.378 nan 8.290 nan 0.000 0.547 208 I N 2.096 122.220 120.570 -0.743 0.000 2.286 208 I HA -0.097 4.072 4.170 -0.000 0.000 0.248 208 I C 3.128 179.245 176.117 -0.001 0.000 1.115 208 I CA 2.716 63.888 61.300 -0.213 0.000 1.392 208 I CB -0.517 37.518 38.000 0.059 0.000 1.065 208 I HN 0.800 nan 8.210 nan 0.000 0.418 209 S N -1.368 114.323 115.700 -0.016 0.000 2.442 209 S HA -0.188 4.282 4.470 -0.000 0.000 0.236 209 S C 2.186 176.819 174.600 0.055 0.000 1.007 209 S CA 1.372 59.612 58.200 0.068 0.000 0.965 209 S CB -0.969 62.263 63.200 0.053 0.000 0.773 209 S HN 0.532 nan 8.310 nan 0.000 0.504 210 S N 1.910 117.597 115.700 -0.021 0.000 2.344 210 S HA -0.003 4.467 4.470 -0.000 0.000 0.217 210 S C 2.165 176.714 174.600 -0.086 0.000 1.033 210 S CA 1.620 59.790 58.200 -0.051 0.000 1.017 210 S CB -1.483 61.665 63.200 -0.087 0.000 0.941 210 S HN 0.752 nan 8.310 nan 0.000 0.430 211 G N 1.422 110.168 108.800 -0.089 0.000 2.513 211 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 211 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 211 G C 1.181 175.986 174.900 -0.157 0.000 1.160 211 G CA 1.473 46.436 45.100 -0.227 0.000 0.767 211 G HN 0.546 nan 8.290 nan 0.000 0.571 212 D N 0.215 120.741 120.400 0.211 0.000 2.104 212 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 212 D C 2.687 179.098 176.300 0.185 0.000 0.994 212 D CA 1.119 55.308 54.000 0.316 0.000 0.830 212 D CB -0.362 40.663 40.800 0.375 0.000 0.959 212 D HN 0.441 nan 8.370 nan 0.000 0.452 213 Q N 0.015 119.880 119.800 0.107 0.000 2.079 213 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 213 Q C 2.395 178.344 176.000 -0.085 0.000 0.974 213 Q CA 0.612 56.398 55.803 -0.028 0.000 0.840 213 Q CB 0.084 28.833 28.738 0.019 0.000 0.898 213 Q HN 0.117 nan 8.270 nan 0.000 0.430 214 V N -0.293 119.553 119.914 -0.114 0.000 2.255 214 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 214 V C 1.681 177.647 176.094 -0.214 0.000 1.051 214 V CA 1.963 64.150 62.300 -0.188 0.000 1.018 214 V CB -0.631 30.971 31.823 -0.369 0.000 0.641 214 V HN 0.495 nan 8.190 nan 0.000 0.445 215 W N -0.409 120.780 121.300 -0.185 0.000 2.333 215 W HA -0.199 4.460 4.660 -0.000 0.000 0.316 215 W C 2.468 178.943 176.519 -0.074 0.000 1.215 215 W CA 1.551 58.806 57.345 -0.150 0.000 1.278 215 W CB -0.748 28.616 29.460 -0.159 0.000 1.154 215 W HN 0.001 nan 8.180 nan 0.000 0.486 216 V N 0.486 120.467 119.914 0.111 0.000 2.407 216 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 216 V C 2.287 178.371 176.094 -0.016 0.000 1.055 216 V CA 1.875 64.158 62.300 -0.029 0.000 1.049 216 V CB -1.523 30.063 31.823 -0.395 0.000 0.662 216 V HN 0.273 nan 8.190 nan 0.000 0.455 217 A N 0.005 122.781 122.820 -0.074 0.000 1.902 217 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 217 A C 2.378 180.013 177.584 0.085 0.000 1.181 217 A CA 1.908 53.908 52.037 -0.062 0.000 0.623 217 A CB -0.481 18.476 19.000 -0.071 0.000 0.818 217 A HN 0.512 nan 8.150 nan 0.000 0.443 218 R N -2.308 118.259 120.500 0.110 0.000 2.096 218 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 218 R C 2.155 178.552 176.300 0.162 0.000 1.127 218 R CA 1.614 57.784 56.100 0.117 0.000 0.968 218 R CB -0.516 29.758 30.300 -0.043 0.000 0.861 218 R HN 0.714 nan 8.270 nan 0.000 0.440 219 Y N 1.513 121.865 120.300 0.086 0.000 2.097 219 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 219 Y C 1.977 177.936 175.900 0.099 0.000 1.152 219 Y CA 1.611 59.757 58.100 0.077 0.000 1.136 219 Y CB -0.202 38.297 38.460 0.066 0.000 0.975 219 Y HN -0.072 nan 8.280 nan 0.000 0.498 220 I N -0.461 120.256 120.570 0.246 0.000 2.208 220 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 220 I C 2.366 178.595 176.117 0.186 0.000 1.097 220 I CA 1.404 62.852 61.300 0.246 0.000 1.363 220 I CB -0.564 37.499 38.000 0.106 0.000 1.051 220 I HN 0.335 nan 8.210 nan 0.000 0.413 221 L N 1.055 122.345 121.223 0.111 0.000 1.989 221 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 221 L C 2.485 179.273 176.870 -0.136 0.000 1.071 221 L CA 2.093 56.850 54.840 -0.138 0.000 0.749 221 L CB -0.588 41.199 42.059 -0.453 0.000 0.890 221 L HN 0.209 nan 8.230 nan 0.000 0.431 222 E N -1.222 118.905 120.200 -0.122 0.000 2.150 222 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 222 E C 2.230 178.698 176.600 -0.220 0.000 0.985 222 E CA 0.658 56.965 56.400 -0.155 0.000 0.814 222 E CB 0.017 29.652 29.700 -0.108 0.000 0.752 222 E HN 0.340 nan 8.360 nan 0.000 0.466 223 R N 0.175 120.488 120.500 -0.312 0.000 2.120 223 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 223 R C 2.314 178.464 176.300 -0.250 0.000 1.123 223 R CA 0.907 56.754 56.100 -0.421 0.000 0.975 223 R CB -0.361 29.488 30.300 -0.753 0.000 0.866 223 R HN 0.378 nan 8.270 nan 0.000 0.446 224 I N 0.606 121.144 120.570 -0.053 0.000 2.193 224 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 224 I C 2.546 178.628 176.117 -0.059 0.000 1.084 224 I CA 1.733 63.047 61.300 0.024 0.000 1.365 224 I CB -0.705 37.350 38.000 0.091 0.000 1.064 224 I HN 0.248 nan 8.210 nan 0.000 0.410 225 T N -1.444 113.052 114.554 -0.096 0.000 2.720 225 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 225 T C 1.705 176.342 174.700 -0.104 0.000 1.037 225 T CA 1.676 63.714 62.100 -0.103 0.000 1.144 225 T CB -0.586 68.207 68.868 -0.125 0.000 0.864 225 T HN 0.435 nan 8.240 nan 0.000 0.444 226 E N 0.960 121.082 120.200 -0.131 0.000 2.086 226 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 226 E C 2.203 178.737 176.600 -0.110 0.000 1.012 226 E CA 1.700 58.021 56.400 -0.132 0.000 0.812 226 E CB -0.392 29.202 29.700 -0.177 0.000 0.743 226 E HN 0.682 nan 8.360 nan 0.000 0.453 227 I N 0.786 121.291 120.570 -0.109 0.000 2.208 227 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 227 I C 2.481 178.564 176.117 -0.056 0.000 1.097 227 I CA 1.123 62.377 61.300 -0.077 0.000 1.363 227 I CB -0.288 37.680 38.000 -0.052 0.000 1.051 227 I HN 0.189 nan 8.210 nan 0.000 0.413 228 A N 0.286 123.073 122.820 -0.055 0.000 2.168 228 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 228 A C 1.827 179.384 177.584 -0.045 0.000 1.152 228 A CA 0.934 52.945 52.037 -0.045 0.000 0.716 228 A CB -0.769 18.204 19.000 -0.046 0.000 0.794 228 A HN 0.609 nan 8.150 nan 0.000 0.465 229 G N -1.504 107.263 108.800 -0.055 0.000 2.225 229 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.264 229 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.264 229 G C -0.097 174.770 174.900 -0.055 0.000 1.060 229 G CA 0.287 45.356 45.100 -0.053 0.000 0.833 229 G HN 0.945 nan 8.290 nan 0.000 0.498 230 V N -0.866 119.009 119.914 -0.065 0.000 2.962 230 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 230 V C 0.281 176.323 176.094 -0.087 0.000 1.099 230 V CA -0.875 61.383 62.300 -0.070 0.000 0.971 230 V CB 2.403 34.190 31.823 -0.060 0.000 1.028 230 V HN 0.358 nan 8.190 nan 0.000 0.430 231 V N 3.059 122.915 119.914 -0.096 0.000 2.581 231 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 231 V C -0.389 175.620 176.094 -0.142 0.000 1.041 231 V CA -0.657 61.575 62.300 -0.114 0.000 0.907 231 V CB 1.863 33.622 31.823 -0.106 0.000 0.994 231 V HN 0.645 nan 8.190 nan 0.000 0.442 232 V N 1.943 121.746 119.914 -0.185 0.000 2.483 232 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 232 V C 0.176 176.055 176.094 -0.359 0.000 1.035 232 V CA -0.470 61.654 62.300 -0.292 0.000 0.896 232 V CB 1.377 32.920 31.823 -0.466 0.000 0.986 232 V HN 0.982 nan 8.190 nan 0.000 0.447 233 T N -0.022 114.301 114.554 -0.384 0.000 2.856 233 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 233 T C -0.253 174.163 174.700 -0.474 0.000 1.008 233 T CA -0.355 61.540 62.100 -0.343 0.000 0.997 233 T CB 1.533 70.298 68.868 -0.172 0.000 0.992 233 T HN 0.346 nan 8.240 nan 0.000 0.454 234 F N 0.048 119.991 119.950 -0.012 0.000 2.641 234 F HA 0.241 4.768 4.527 -0.000 0.000 0.302 234 F C 1.381 177.164 175.800 -0.028 0.000 1.098 234 F CA -0.845 57.144 58.000 -0.018 0.000 1.318 234 F CB 0.325 39.301 39.000 -0.040 0.000 1.035 234 F HN 0.621 nan 8.300 nan 0.000 0.551 235 D N 3.698 124.143 120.400 0.076 0.000 2.487 235 D HA -0.044 4.596 4.640 -0.000 0.000 0.243 235 D C -1.449 174.867 176.300 0.026 0.000 1.154 235 D CA -0.958 53.068 54.000 0.043 0.000 0.876 235 D CB 1.444 42.244 40.800 0.000 0.000 1.161 235 D HN 0.062 nan 8.370 nan 0.000 0.478 236 P HA -0.081 nan 4.420 nan 0.000 0.223 236 P C 0.126 177.436 177.300 0.017 0.000 1.151 236 P CA 0.951 64.069 63.100 0.030 0.000 0.787 236 P CB 0.365 32.090 31.700 0.043 0.000 0.788 237 K N 0.186 120.593 120.400 0.012 0.000 2.814 237 K HA 0.271 4.590 4.320 -0.000 0.000 0.205 237 K C -2.176 174.416 176.600 -0.014 0.000 1.093 237 K CA -1.703 54.589 56.287 0.008 0.000 1.035 237 K CB 0.973 33.495 32.500 0.037 0.000 1.220 237 K HN -0.195 nan 8.250 nan 0.000 0.576 238 P HA 0.010 nan 4.420 nan 0.000 0.221 238 P C -0.054 177.167 177.300 -0.132 0.000 1.155 238 P CA 0.486 63.514 63.100 -0.120 0.000 0.812 238 P CB 0.431 32.006 31.700 -0.209 0.000 0.801 239 I N 1.058 121.557 120.570 -0.118 0.000 2.436 239 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 239 I C -2.595 173.601 176.117 0.131 0.000 1.010 239 I CA -3.730 57.533 61.300 -0.061 0.000 1.098 239 I CB 1.229 39.080 38.000 -0.249 0.000 1.266 239 I HN -0.222 nan 8.210 nan 0.000 0.434 240 P HA 0.497 nan 4.420 nan 0.000 0.274 240 P C 0.394 177.883 177.300 0.316 0.000 1.231 240 P CA 0.403 63.631 63.100 0.213 0.000 0.790 240 P CB 0.934 32.746 31.700 0.187 0.000 0.951 241 G N 1.924 110.853 108.800 0.215 0.000 2.445 241 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.212 241 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.212 241 G C -0.661 174.261 174.900 0.037 0.000 1.217 241 G CA -0.227 44.963 45.100 0.151 0.000 1.002 241 G HN 0.541 nan 8.290 nan 0.000 0.574 242 D N 1.131 121.405 120.400 -0.210 0.000 2.801 242 D HA 0.464 5.104 4.640 -0.000 0.000 0.232 242 D C -0.721 175.042 176.300 -0.895 0.000 1.128 242 D CA 0.256 54.030 54.000 -0.377 0.000 1.003 242 D CB -0.510 40.059 40.800 -0.385 0.000 1.110 242 D HN 0.440 nan 8.370 nan 0.000 0.477 243 W N 0.885 122.034 121.300 -0.252 0.000 3.259 243 W HA 0.294 4.954 4.660 -0.000 0.000 0.331 243 W C -0.079 176.210 176.519 -0.382 0.000 1.144 243 W CA -1.301 55.934 57.345 -0.184 0.000 1.227 243 W CB 0.643 30.116 29.460 0.021 0.000 1.371 243 W HN -0.212 nan 8.180 nan 0.000 0.491 244 N N 1.148 119.852 118.700 0.006 0.000 2.353 244 N HA 0.225 4.965 4.740 -0.000 0.000 0.248 244 N C 0.524 176.029 175.510 -0.009 0.000 1.240 244 N CA 0.879 53.909 53.050 -0.033 0.000 0.862 244 N CB 0.575 39.100 38.487 0.064 0.000 1.086 244 N HN 0.621 nan 8.380 nan 0.000 0.453 245 G N -0.648 108.153 108.800 0.000 0.000 2.543 245 G HA2 0.665 4.625 3.960 -0.000 0.000 0.290 245 G HA3 0.665 4.625 3.960 -0.000 0.000 0.290 245 G C -1.154 173.749 174.900 0.006 0.000 1.310 245 G CA -0.322 44.785 45.100 0.012 0.000 1.025 245 G HN 0.661 nan 8.290 nan 0.000 0.502 246 A N -1.140 121.679 122.820 -0.003 0.000 2.374 246 A HA 0.852 5.172 4.320 -0.000 0.000 0.305 246 A C 0.118 177.684 177.584 -0.029 0.000 1.053 246 A CA 0.097 52.116 52.037 -0.031 0.000 0.726 246 A CB 1.606 20.583 19.000 -0.038 0.000 1.229 246 A HN 1.510 nan 8.150 nan 0.000 0.431 247 G N -0.310 108.433 108.800 -0.095 0.000 2.816 247 G HA2 0.704 4.664 3.960 -0.000 0.000 0.288 247 G HA3 0.704 4.664 3.960 -0.000 0.000 0.288 247 G C -0.368 174.388 174.900 -0.241 0.000 1.334 247 G CA -0.044 44.985 45.100 -0.119 0.000 0.978 247 G HN 1.701 nan 8.290 nan 0.000 0.493 248 A N 0.273 122.974 122.820 -0.198 0.000 3.165 248 A HA 0.530 4.850 4.320 -0.000 0.000 0.331 248 A C -0.014 177.489 177.584 -0.135 0.000 1.034 248 A CA -0.559 51.337 52.037 -0.234 0.000 0.906 248 A CB -0.828 18.024 19.000 -0.247 0.000 1.054 248 A HN 0.725 nan 8.150 nan 0.000 0.484 249 H N 0.878 119.897 119.070 -0.086 0.000 3.094 249 H HA 0.118 4.673 4.556 -0.000 0.000 0.320 249 H C 0.078 175.371 175.328 -0.058 0.000 1.000 249 H CA 0.680 56.702 56.048 -0.043 0.000 1.413 249 H CB 0.512 30.277 29.762 0.005 0.000 1.405 249 H HN 0.386 nan 8.280 nan 0.000 0.586 250 T N 4.865 119.470 114.554 0.086 0.000 2.756 250 T HA 0.149 4.499 4.350 -0.000 0.000 0.290 250 T C 0.259 175.004 174.700 0.075 0.000 0.985 250 T CA -1.036 61.097 62.100 0.056 0.000 0.955 250 T CB 0.353 69.233 68.868 0.020 0.000 0.930 250 T HN 0.550 nan 8.240 nan 0.000 0.451 251 N N 2.642 121.384 118.700 0.070 0.000 2.498 251 N HA 0.383 5.122 4.740 -0.000 0.000 0.287 251 N C -1.183 174.360 175.510 0.055 0.000 1.097 251 N CA -0.374 52.692 53.050 0.027 0.000 0.973 251 N CB 1.904 40.336 38.487 -0.091 0.000 1.153 251 N HN 0.690 nan 8.380 nan 0.000 0.472 252 Y N 0.141 120.287 120.300 -0.257 0.000 2.513 252 Y HA 0.344 4.894 4.550 -0.000 0.000 0.340 252 Y C -1.071 174.726 175.900 -0.171 0.000 1.055 252 Y CA -0.623 57.278 58.100 -0.332 0.000 1.020 252 Y CB 1.467 39.618 38.460 -0.516 0.000 1.301 252 Y HN 0.639 nan 8.280 nan 0.000 0.453 253 S N 2.387 117.727 115.700 -0.599 0.000 2.537 253 S HA 0.673 5.143 4.470 -0.000 0.000 0.270 253 S C -0.982 173.194 174.600 -0.708 0.000 1.142 253 S CA -0.527 57.368 58.200 -0.508 0.000 0.870 253 S CB 1.577 64.720 63.200 -0.095 0.000 1.112 253 S HN 0.855 nan 8.310 nan 0.000 0.466 254 T N -0.826 113.409 114.554 -0.531 0.000 2.952 254 T HA 0.571 4.921 4.350 -0.000 0.000 0.286 254 T C 0.958 175.456 174.700 -0.337 0.000 1.024 254 T CA -0.399 61.473 62.100 -0.380 0.000 1.029 254 T CB 1.448 70.188 68.868 -0.213 0.000 1.094 254 T HN 0.682 nan 8.240 nan 0.000 0.515 255 E N 1.479 121.496 120.200 -0.306 0.000 2.095 255 E HA -0.244 4.106 4.350 -0.000 0.000 0.212 255 E C 2.182 178.667 176.600 -0.191 0.000 1.044 255 E CA 2.685 58.920 56.400 -0.275 0.000 0.857 255 E CB -0.810 28.785 29.700 -0.173 0.000 0.764 255 E HN 0.800 nan 8.360 nan 0.000 0.462 256 S N -0.843 114.782 115.700 -0.125 0.000 2.474 256 S HA -0.113 4.356 4.470 -0.000 0.000 0.235 256 S C 2.048 176.608 174.600 -0.067 0.000 0.997 256 S CA 1.241 59.395 58.200 -0.077 0.000 0.949 256 S CB -0.259 62.915 63.200 -0.044 0.000 0.766 256 S HN 0.253 nan 8.310 nan 0.000 0.517 257 M N 1.424 120.970 119.600 -0.091 0.000 2.288 257 M HA 0.056 4.536 4.480 -0.000 0.000 0.266 257 M C 2.141 178.415 176.300 -0.043 0.000 1.072 257 M CA 0.997 56.270 55.300 -0.044 0.000 1.132 257 M CB -0.128 32.453 32.600 -0.032 0.000 1.386 257 M HN 0.412 nan 8.290 nan 0.000 0.432 258 R N -0.253 120.180 120.500 -0.110 0.000 2.317 258 R HA 0.225 4.565 4.340 -0.000 0.000 0.208 258 R C 0.638 176.893 176.300 -0.075 0.000 0.914 258 R CA 0.061 56.103 56.100 -0.096 0.000 1.060 258 R CB 0.076 30.265 30.300 -0.186 0.000 1.015 258 R HN 0.151 nan 8.270 nan 0.000 0.498 259 K N 1.428 121.787 120.400 -0.070 0.000 2.177 259 K HA 0.110 4.430 4.320 -0.000 0.000 0.238 259 K C -0.411 176.178 176.600 -0.018 0.000 1.015 259 K CA -0.761 55.499 56.287 -0.046 0.000 0.922 259 K CB 0.988 33.456 32.500 -0.053 0.000 1.127 259 K HN -0.225 nan 8.250 nan 0.000 0.469 260 E N 0.105 120.300 120.200 -0.009 0.000 2.608 260 E HA -0.013 4.337 4.350 -0.000 0.000 0.259 260 E C 0.091 176.699 176.600 0.012 0.000 0.951 260 E CA 1.694 58.096 56.400 0.004 0.000 0.945 260 E CB 0.076 29.778 29.700 0.004 0.000 0.916 260 E HN 0.701 nan 8.360 nan 0.000 0.477 261 G N 3.194 112.012 108.800 0.030 0.000 2.356 261 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.296 261 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.296 261 G C 0.909 175.840 174.900 0.051 0.000 1.022 261 G CA 0.575 45.705 45.100 0.049 0.000 0.961 261 G HN 0.748 nan 8.290 nan 0.000 0.510 262 G N -0.805 108.028 108.800 0.055 0.000 2.484 262 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 262 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 262 G C 1.323 176.291 174.900 0.114 0.000 1.130 262 G CA 1.296 46.427 45.100 0.052 0.000 0.784 262 G HN 0.559 nan 8.290 nan 0.000 0.543 263 Y N 1.897 122.185 120.300 -0.022 0.000 2.256 263 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 263 Y C 2.552 178.424 175.900 -0.048 0.000 1.155 263 Y CA 1.241 59.325 58.100 -0.026 0.000 1.203 263 Y CB -0.051 38.405 38.460 -0.007 0.000 0.980 263 Y HN 0.204 nan 8.280 nan 0.000 0.530 264 E N -0.451 119.740 120.200 -0.014 0.000 2.077 264 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 264 E C 2.449 178.984 176.600 -0.108 0.000 0.989 264 E CA 1.541 57.870 56.400 -0.118 0.000 0.800 264 E CB -0.666 28.995 29.700 -0.065 0.000 0.746 264 E HN 0.408 nan 8.360 nan 0.000 0.452 265 V N 1.374 121.260 119.914 -0.046 0.000 2.427 265 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 265 V C 2.452 178.508 176.094 -0.063 0.000 1.051 265 V CA 1.258 63.535 62.300 -0.039 0.000 1.048 265 V CB -0.568 31.251 31.823 -0.007 0.000 0.666 265 V HN 0.143 nan 8.190 nan 0.000 0.456 266 I N -0.029 120.510 120.570 -0.052 0.000 2.142 266 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 266 I C 2.672 178.572 176.117 -0.360 0.000 1.078 266 I CA 1.805 63.032 61.300 -0.121 0.000 1.343 266 I CB -0.433 37.609 38.000 0.070 0.000 1.046 266 I HN 0.240 nan 8.210 nan 0.000 0.405 267 K N 0.782 120.945 120.400 -0.395 0.000 2.074 267 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 267 K C 2.194 178.559 176.600 -0.391 0.000 1.048 267 K CA 1.677 57.645 56.287 -0.532 0.000 0.926 267 K CB -0.333 31.894 32.500 -0.456 0.000 0.713 267 K HN 0.362 nan 8.250 nan 0.000 0.444 268 A N 1.386 124.058 122.820 -0.247 0.000 1.930 268 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 268 A C 2.358 179.858 177.584 -0.140 0.000 1.175 268 A CA 1.624 53.565 52.037 -0.160 0.000 0.627 268 A CB -0.531 18.411 19.000 -0.097 0.000 0.815 268 A HN 0.330 nan 8.150 nan 0.000 0.443 269 A N 0.187 122.916 122.820 -0.152 0.000 1.873 269 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 269 A C 2.091 179.555 177.584 -0.200 0.000 1.186 269 A CA 1.428 53.413 52.037 -0.087 0.000 0.616 269 A CB -0.638 18.369 19.000 0.012 0.000 0.823 269 A HN 0.474 nan 8.150 nan 0.000 0.442 270 I N -0.579 119.724 120.570 -0.444 0.000 2.151 270 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 270 I C 2.584 178.519 176.117 -0.304 0.000 1.080 270 I CA 1.874 62.908 61.300 -0.443 0.000 1.339 270 I CB -0.369 37.164 38.000 -0.778 0.000 1.039 270 I HN 0.324 nan 8.210 nan 0.000 0.409 271 E N 1.492 121.518 120.200 -0.290 0.000 2.070 271 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 271 E C 2.080 178.588 176.600 -0.154 0.000 1.004 271 E CA 1.638 57.918 56.400 -0.201 0.000 0.805 271 E CB -0.087 29.530 29.700 -0.138 0.000 0.744 271 E HN 0.328 nan 8.360 nan 0.000 0.451 272 K N -0.223 120.139 120.400 -0.063 0.000 2.097 272 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 272 K C 2.349 178.903 176.600 -0.077 0.000 1.049 272 K CA 1.051 57.392 56.287 0.091 0.000 0.933 272 K CB -0.242 32.384 32.500 0.210 0.000 0.717 272 K HN 0.217 nan 8.250 nan 0.000 0.442 273 L N 1.280 122.399 121.223 -0.173 0.000 2.083 273 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 273 L C 2.638 179.195 176.870 -0.521 0.000 1.083 273 L CA 1.166 55.846 54.840 -0.266 0.000 0.752 273 L CB -0.326 41.734 42.059 0.002 0.000 0.899 273 L HN 0.174 nan 8.230 nan 0.000 0.433 274 K N 0.500 120.385 120.400 -0.859 0.000 2.103 274 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 274 K C 2.006 178.300 176.600 -0.509 0.000 1.048 274 K CA 1.317 56.877 56.287 -1.213 0.000 0.930 274 K CB -0.024 31.927 32.500 -0.915 0.000 0.716 274 K HN 0.290 nan 8.250 nan 0.000 0.444 275 L N -0.186 120.858 121.223 -0.298 0.000 2.270 275 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 275 L C 1.683 178.445 176.870 -0.180 0.000 1.104 275 L CA 0.664 55.428 54.840 -0.128 0.000 0.804 275 L CB -0.004 42.106 42.059 0.084 0.000 0.937 275 L HN 0.038 nan 8.230 nan 0.000 0.450 276 R N -1.442 118.857 120.500 -0.334 0.000 2.586 276 R HA 0.068 4.408 4.340 -0.000 0.000 0.336 276 R C 1.462 177.571 176.300 -0.318 0.000 1.060 276 R CA -0.147 55.706 56.100 -0.411 0.000 1.079 276 R CB -0.031 29.846 30.300 -0.704 0.000 1.317 276 R HN 0.329 nan 8.270 nan 0.000 0.568 277 H N 1.909 120.818 119.070 -0.268 0.000 2.265 277 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 277 H C 1.579 176.865 175.328 -0.070 0.000 1.084 277 H CA 1.965 57.953 56.048 -0.099 0.000 1.261 277 H CB 0.491 30.283 29.762 0.051 0.000 1.360 277 H HN -0.042 nan 8.280 nan 0.000 0.487 278 K N 0.490 120.920 120.400 0.050 0.000 2.077 278 K HA -0.181 4.139 4.320 -0.000 0.000 0.213 278 K C 2.243 178.793 176.600 -0.083 0.000 1.051 278 K CA 2.328 58.616 56.287 0.002 0.000 0.929 278 K CB -0.057 32.463 32.500 0.033 0.000 0.715 278 K HN 0.603 nan 8.250 nan 0.000 0.451 279 E N -1.481 118.665 120.200 -0.090 0.000 2.318 279 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 279 E C 1.784 178.337 176.600 -0.079 0.000 0.998 279 E CA 0.843 57.200 56.400 -0.073 0.000 0.859 279 E CB -0.358 29.299 29.700 -0.071 0.000 0.812 279 E HN 0.565 nan 8.360 nan 0.000 0.492 280 H N 0.903 119.755 119.070 -0.364 0.000 2.299 280 H HA -0.024 4.532 4.556 -0.000 0.000 0.302 280 H C 2.194 177.067 175.328 -0.758 0.000 1.078 280 H CA 0.988 56.655 56.048 -0.635 0.000 1.323 280 H CB 0.254 29.553 29.762 -0.772 0.000 1.381 280 H HN 0.062 nan 8.280 nan 0.000 0.498 281 I N 1.263 121.541 120.570 -0.485 0.000 2.145 281 I HA -0.285 3.884 4.170 -0.000 0.000 0.244 281 I C 2.773 178.827 176.117 -0.104 0.000 1.075 281 I CA 1.265 62.388 61.300 -0.296 0.000 1.332 281 I CB -1.371 36.472 38.000 -0.262 0.000 1.033 281 I HN 0.221 nan 8.210 nan 0.000 0.410 282 A N 0.103 122.866 122.820 -0.095 0.000 2.076 282 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 282 A C 2.157 179.745 177.584 0.006 0.000 1.160 282 A CA 1.847 53.867 52.037 -0.028 0.000 0.653 282 A CB -0.476 18.507 19.000 -0.028 0.000 0.801 282 A HN 0.465 nan 8.150 nan 0.000 0.455 283 A N -2.915 119.908 122.820 0.005 0.000 2.508 283 A HA 0.416 4.736 4.320 -0.000 0.000 0.257 283 A C 0.906 178.621 177.584 0.218 0.000 1.226 283 A CA -0.327 51.753 52.037 0.072 0.000 0.947 283 A CB -0.203 18.812 19.000 0.025 0.000 1.079 283 A HN 0.531 nan 8.150 nan 0.000 0.531 284 Y N 0.940 121.212 120.300 -0.045 0.000 2.496 284 Y HA 0.340 4.890 4.550 -0.000 0.000 0.313 284 Y C 1.292 177.181 175.900 -0.018 0.000 1.184 284 Y CA 0.198 58.275 58.100 -0.037 0.000 1.275 284 Y CB 0.088 38.533 38.460 -0.024 0.000 1.103 284 Y HN 0.512 nan 8.280 nan 0.000 0.513 285 G N 1.858 110.728 108.800 0.117 0.000 2.719 285 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 285 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 285 G C -0.817 174.124 174.900 0.069 0.000 1.201 285 G CA -0.828 44.310 45.100 0.063 0.000 0.768 285 G HN 0.368 nan 8.290 nan 0.000 0.629 286 E N 0.782 121.017 120.200 0.058 0.000 2.313 286 E HA 0.604 4.954 4.350 -0.000 0.000 0.272 286 E C 1.162 177.795 176.600 0.054 0.000 1.038 286 E CA -0.319 56.115 56.400 0.055 0.000 0.863 286 E CB 1.568 31.298 29.700 0.050 0.000 1.060 286 E HN 2.419 nan 8.360 nan 0.000 0.402 287 G N 2.776 111.608 108.800 0.053 0.000 2.175 287 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.244 287 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.244 287 G C 0.757 175.692 174.900 0.059 0.000 0.982 287 G CA 0.383 45.515 45.100 0.053 0.000 0.641 287 G HN 0.747 nan 8.290 nan 0.000 0.527 288 N N 0.464 119.204 118.700 0.067 0.000 2.272 288 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 288 N C 1.976 177.534 175.510 0.080 0.000 1.014 288 N CA 1.572 54.669 53.050 0.078 0.000 0.870 288 N CB -0.067 38.477 38.487 0.095 0.000 0.975 288 N HN 0.668 nan 8.380 nan 0.000 0.433 289 E N 0.424 120.667 120.200 0.072 0.000 2.160 289 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 289 E C 1.597 178.241 176.600 0.073 0.000 0.991 289 E CA 0.995 57.438 56.400 0.071 0.000 0.810 289 E CB -0.058 29.680 29.700 0.062 0.000 0.742 289 E HN 0.390 nan 8.360 nan 0.000 0.466 290 R N 0.122 120.664 120.500 0.070 0.000 2.200 290 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 290 R C 2.297 178.645 176.300 0.080 0.000 1.033 290 R CA 0.821 56.964 56.100 0.071 0.000 1.000 290 R CB -0.054 30.284 30.300 0.063 0.000 0.906 290 R HN 0.094 nan 8.270 nan 0.000 0.462 291 R N 1.066 121.614 120.500 0.081 0.000 2.055 291 R HA 0.086 4.426 4.340 -0.000 0.000 0.221 291 R C 0.337 176.701 176.300 0.108 0.000 1.154 291 R CA 0.436 56.590 56.100 0.090 0.000 0.975 291 R CB 0.011 30.359 30.300 0.081 0.000 0.869 291 R HN 0.024 nan 8.270 nan 0.000 0.437 292 L N 2.880 124.166 121.223 0.105 0.000 2.536 292 L HA 0.102 4.442 4.340 -0.000 0.000 0.282 292 L C 0.578 177.506 176.870 0.096 0.000 1.174 292 L CA -0.038 54.867 54.840 0.108 0.000 0.989 292 L CB 1.064 43.194 42.059 0.119 0.000 1.311 292 L HN 0.491 nan 8.230 nan 0.000 0.455 293 T N -3.253 111.356 114.554 0.093 0.000 2.975 293 T HA 0.278 4.628 4.350 -0.000 0.000 0.261 293 T C 1.325 176.052 174.700 0.045 0.000 0.984 293 T CA 0.374 62.519 62.100 0.075 0.000 0.911 293 T CB 1.006 69.930 68.868 0.094 0.000 1.127 293 T HN 0.650 nan 8.240 nan 0.000 0.514 294 G N 1.533 110.357 108.800 0.039 0.000 2.234 294 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 294 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 294 G C 0.203 175.086 174.900 -0.028 0.000 0.997 294 G CA -0.115 44.989 45.100 0.006 0.000 0.623 294 G HN 0.695 nan 8.290 nan 0.000 0.514 295 R N -0.607 119.867 120.500 -0.043 0.000 2.691 295 R HA 0.625 4.965 4.340 -0.000 0.000 0.259 295 R C 0.731 176.978 176.300 -0.089 0.000 1.048 295 R CA -0.513 55.485 56.100 -0.171 0.000 1.086 295 R CB 0.346 30.434 30.300 -0.353 0.000 1.166 295 R HN 0.380 nan 8.270 nan 0.000 0.526 296 H N 1.411 120.478 119.070 -0.006 0.000 2.770 296 H HA -0.156 4.400 4.556 -0.000 0.000 0.309 296 H C -0.689 174.650 175.328 0.017 0.000 1.206 296 H CA 1.090 57.141 56.048 0.005 0.000 1.147 296 H CB -1.562 28.216 29.762 0.027 0.000 1.422 296 H HN 0.882 nan 8.280 nan 0.000 0.420 297 E N -1.858 118.378 120.200 0.061 0.000 2.694 297 E HA -0.190 4.160 4.350 -0.000 0.000 0.272 297 E C 0.294 176.934 176.600 0.067 0.000 1.040 297 E CA 1.010 57.438 56.400 0.047 0.000 0.809 297 E CB -1.442 28.288 29.700 0.051 0.000 1.389 297 E HN 0.773 nan 8.360 nan 0.000 0.413 298 T N -3.184 111.409 114.554 0.065 0.000 2.926 298 T HA 0.804 5.154 4.350 -0.000 0.000 0.289 298 T C -0.133 174.590 174.700 0.037 0.000 1.054 298 T CA -0.411 61.731 62.100 0.071 0.000 1.015 298 T CB 2.410 71.341 68.868 0.104 0.000 1.167 298 T HN 0.375 nan 8.240 nan 0.000 0.526 299 A N 0.771 123.615 122.820 0.040 0.000 2.325 299 A HA 0.642 4.962 4.320 -0.000 0.000 0.333 299 A C -0.174 177.443 177.584 0.055 0.000 1.155 299 A CA -0.720 51.331 52.037 0.022 0.000 0.814 299 A CB 0.625 19.617 19.000 -0.013 0.000 1.206 299 A HN 1.000 nan 8.150 nan 0.000 0.482 300 D N 0.964 121.390 120.400 0.043 0.000 2.571 300 D HA 0.050 4.690 4.640 -0.000 0.000 0.231 300 D C 1.255 177.620 176.300 0.110 0.000 1.133 300 D CA 0.393 54.431 54.000 0.064 0.000 0.862 300 D CB 0.230 41.055 40.800 0.041 0.000 1.179 300 D HN 0.370 nan 8.370 nan 0.000 0.474 301 I N 2.180 122.829 120.570 0.132 0.000 2.264 301 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 301 I C 1.806 178.089 176.117 0.277 0.000 1.111 301 I CA 0.932 62.349 61.300 0.195 0.000 1.382 301 I CB -0.489 37.595 38.000 0.139 0.000 1.060 301 I HN 0.368 nan 8.210 nan 0.000 0.418 302 N N 0.576 119.373 118.700 0.161 0.000 2.300 302 N HA -0.032 4.707 4.740 -0.000 0.000 0.179 302 N C 1.115 176.657 175.510 0.055 0.000 1.016 302 N CA 1.399 54.526 53.050 0.129 0.000 0.876 302 N CB -0.314 38.221 38.487 0.080 0.000 0.979 302 N HN 0.562 nan 8.380 nan 0.000 0.432 303 T N -1.855 112.708 114.554 0.014 0.000 2.918 303 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 303 T C -0.378 174.215 174.700 -0.178 0.000 1.001 303 T CA -0.779 61.292 62.100 -0.049 0.000 1.041 303 T CB 1.424 70.285 68.868 -0.011 0.000 1.028 303 T HN 0.034 nan 8.240 nan 0.000 0.511 304 F N 1.844 121.589 119.950 -0.342 0.000 2.495 304 F HA 0.623 5.150 4.527 -0.000 0.000 0.327 304 F C -0.257 175.514 175.800 -0.050 0.000 1.103 304 F CA -0.282 57.545 58.000 -0.289 0.000 0.949 304 F CB 1.660 40.449 39.000 -0.352 0.000 1.142 304 F HN 1.005 nan 8.300 nan 0.000 0.457 305 S N 5.463 120.935 115.700 -0.380 0.000 2.579 305 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 305 S C -1.595 172.933 174.600 -0.119 0.000 1.141 305 S CA -0.853 57.297 58.200 -0.083 0.000 0.843 305 S CB 2.070 65.223 63.200 -0.077 0.000 1.122 305 S HN 0.974 nan 8.310 nan 0.000 0.468 306 W N 0.285 121.544 121.300 -0.069 0.000 3.062 306 W HA 0.836 5.495 4.660 -0.000 0.000 0.336 306 W C -0.627 175.896 176.519 0.007 0.000 1.224 306 W CA -0.792 56.531 57.345 -0.036 0.000 1.159 306 W CB 0.973 30.468 29.460 0.059 0.000 1.454 306 W HN 1.295 nan 8.180 nan 0.000 0.569 307 G N -0.267 108.511 108.800 -0.037 0.000 2.488 307 G HA2 0.412 4.372 3.960 -0.000 0.000 0.301 307 G HA3 0.412 4.372 3.960 -0.000 0.000 0.301 307 G C -1.159 173.781 174.900 0.066 0.000 1.339 307 G CA -0.237 44.721 45.100 -0.237 0.000 0.803 307 G HN 0.464 nan 8.290 nan 0.000 0.482 308 V N 0.549 120.470 119.914 0.012 0.000 2.300 308 V HA 0.308 4.428 4.120 -0.000 0.000 0.233 308 V C 2.575 178.708 176.094 0.064 0.000 1.052 308 V CA 2.067 64.424 62.300 0.094 0.000 1.026 308 V CB -0.290 31.578 31.823 0.075 0.000 0.661 308 V HN 1.138 nan 8.190 nan 0.000 0.470 309 A N 0.631 123.464 122.820 0.023 0.000 2.640 309 A HA 0.247 4.567 4.320 -0.000 0.000 0.282 309 A C 0.543 178.130 177.584 0.005 0.000 1.357 309 A CA -0.053 51.994 52.037 0.017 0.000 0.946 309 A CB -0.838 18.166 19.000 0.006 0.000 1.065 309 A HN 0.448 nan 8.150 nan 0.000 0.541 310 N N 0.694 119.397 118.700 0.005 0.000 2.469 310 N HA 0.179 4.919 4.740 -0.000 0.000 0.239 310 N C 0.734 176.236 175.510 -0.014 0.000 1.053 310 N CA -0.235 52.804 53.050 -0.017 0.000 0.937 310 N CB 0.318 38.780 38.487 -0.041 0.000 1.163 310 N HN 0.337 nan 8.380 nan 0.000 0.509 311 R N 1.573 122.060 120.500 -0.022 0.000 2.316 311 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 311 R C 1.388 177.672 176.300 -0.027 0.000 1.029 311 R CA 0.730 56.814 56.100 -0.027 0.000 1.018 311 R CB 0.224 30.510 30.300 -0.024 0.000 0.888 311 R HN 0.513 nan 8.270 nan 0.000 0.471 312 G N -0.130 108.651 108.800 -0.033 0.000 2.985 312 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 312 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 312 G C 0.188 175.064 174.900 -0.039 0.000 1.165 312 G CA 0.117 45.197 45.100 -0.034 0.000 0.776 312 G HN 0.275 nan 8.290 nan 0.000 0.541 313 A N -0.562 122.233 122.820 -0.041 0.000 2.281 313 A HA 0.706 5.026 4.320 -0.000 0.000 0.329 313 A C 1.392 178.933 177.584 -0.070 0.000 1.122 313 A CA -0.017 51.985 52.037 -0.058 0.000 0.850 313 A CB 1.186 20.163 19.000 -0.038 0.000 1.207 313 A HN 0.047 nan 8.150 nan 0.000 0.495 314 S N -1.048 114.551 115.700 -0.167 0.000 2.387 314 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 314 S C 0.586 175.120 174.600 -0.110 0.000 1.026 314 S CA 1.004 59.077 58.200 -0.212 0.000 0.972 314 S CB -0.077 62.797 63.200 -0.544 0.000 0.814 314 S HN 0.512 nan 8.310 nan 0.000 0.477 315 V N 1.092 120.963 119.914 -0.071 0.000 2.823 315 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 315 V C -0.292 175.940 176.094 0.230 0.000 1.072 315 V CA -0.985 61.416 62.300 0.170 0.000 0.937 315 V CB 2.000 34.000 31.823 0.295 0.000 1.013 315 V HN 0.227 nan 8.190 nan 0.000 0.430 316 R N 2.419 123.069 120.500 0.250 0.000 2.628 316 R HA 0.811 5.151 4.340 -0.000 0.000 0.288 316 R C -2.184 174.280 176.300 0.272 0.000 0.980 316 R CA -0.442 55.791 56.100 0.222 0.000 0.891 316 R CB 2.240 32.605 30.300 0.109 0.000 1.188 316 R HN 0.491 nan 8.270 nan 0.000 0.450 317 V N 3.405 123.476 119.914 0.261 0.000 2.409 317 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 317 V C 0.744 176.872 176.094 0.057 0.000 1.020 317 V CA -0.687 61.728 62.300 0.191 0.000 0.848 317 V CB 1.451 33.446 31.823 0.286 0.000 0.990 317 V HN 0.983 nan 8.190 nan 0.000 0.430 318 G N 3.821 112.579 108.800 -0.070 0.000 2.368 318 G HA2 0.042 4.002 3.960 -0.000 0.000 0.233 318 G HA3 0.042 4.002 3.960 -0.000 0.000 0.233 318 G C 0.988 175.832 174.900 -0.093 0.000 1.267 318 G CA -0.228 44.813 45.100 -0.098 0.000 0.873 318 G HN 0.643 nan 8.290 nan 0.000 0.539 319 R N 1.020 121.492 120.500 -0.046 0.000 2.113 319 R HA -0.135 4.205 4.340 -0.000 0.000 0.244 319 R C 2.268 178.520 176.300 -0.081 0.000 1.142 319 R CA 1.659 57.731 56.100 -0.048 0.000 0.953 319 R CB -0.687 29.602 30.300 -0.018 0.000 0.860 319 R HN 0.869 nan 8.270 nan 0.000 0.438 320 E N -0.208 119.948 120.200 -0.074 0.000 2.049 320 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 320 E C 1.778 178.300 176.600 -0.132 0.000 1.007 320 E CA 2.195 58.550 56.400 -0.074 0.000 0.809 320 E CB -0.032 29.648 29.700 -0.032 0.000 0.749 320 E HN 0.469 nan 8.360 nan 0.000 0.450 321 T N -1.225 113.201 114.554 -0.213 0.000 2.995 321 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 321 T C 1.732 176.193 174.700 -0.399 0.000 1.091 321 T CA 1.345 63.283 62.100 -0.270 0.000 1.128 321 T CB 0.015 68.682 68.868 -0.335 0.000 0.891 321 T HN 0.199 nan 8.240 nan 0.000 0.492 322 E N 0.594 120.544 120.200 -0.416 0.000 2.047 322 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 322 E C 2.333 178.741 176.600 -0.320 0.000 0.987 322 E CA 0.960 57.016 56.400 -0.573 0.000 0.799 322 E CB -0.280 29.253 29.700 -0.279 0.000 0.752 322 E HN 0.685 nan 8.360 nan 0.000 0.449 323 Q N 0.020 119.717 119.800 -0.171 0.000 2.291 323 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 323 Q C 1.080 177.036 176.000 -0.074 0.000 0.970 323 Q CA 0.971 56.722 55.803 -0.086 0.000 0.876 323 Q CB 0.041 28.747 28.738 -0.053 0.000 0.935 323 Q HN 0.346 nan 8.270 nan 0.000 0.455 324 N N -1.382 117.256 118.700 -0.104 0.000 2.280 324 N HA 0.069 4.809 4.740 -0.000 0.000 0.192 324 N C 0.579 176.054 175.510 -0.059 0.000 1.109 324 N CA 0.306 53.318 53.050 -0.064 0.000 0.855 324 N CB 0.703 39.159 38.487 -0.050 0.000 0.974 324 N HN 0.313 nan 8.380 nan 0.000 0.482 325 G N 2.317 111.055 108.800 -0.103 0.000 2.200 325 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 325 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 325 G C -0.067 174.840 174.900 0.013 0.000 0.986 325 G CA 1.249 46.338 45.100 -0.018 0.000 0.677 325 G HN 0.535 nan 8.290 nan 0.000 0.532 326 K N -2.323 118.042 120.400 -0.058 0.000 2.561 326 K HA 0.722 5.042 4.320 -0.000 0.000 0.254 326 K C 0.233 176.806 176.600 -0.044 0.000 0.942 326 K CA -0.461 55.815 56.287 -0.019 0.000 0.818 326 K CB 1.734 34.233 32.500 -0.001 0.000 1.306 326 K HN 1.211 nan 8.250 nan 0.000 0.435 327 G N 1.647 110.441 108.800 -0.010 0.000 2.570 327 G HA2 0.251 4.211 3.960 -0.000 0.000 0.072 327 G HA3 0.251 4.211 3.960 -0.000 0.000 0.072 327 G C -1.911 173.069 174.900 0.134 0.000 1.030 327 G CA 0.113 45.228 45.100 0.025 0.000 1.277 327 G HN 0.899 nan 8.290 nan 0.000 0.559 328 Y N -0.505 119.858 120.300 0.105 0.000 2.638 328 Y HA 0.812 5.362 4.550 -0.000 0.000 0.335 328 Y C -1.009 175.040 175.900 0.248 0.000 1.155 328 Y CA -2.261 55.919 58.100 0.134 0.000 1.046 328 Y CB 0.932 39.427 38.460 0.058 0.000 1.303 328 Y HN 1.022 nan 8.280 nan 0.000 0.460 329 F N -0.574 119.571 119.950 0.325 0.000 2.598 329 F HA 0.758 5.285 4.527 -0.000 0.000 0.327 329 F C -0.811 175.218 175.800 0.381 0.000 1.057 329 F CA -1.223 56.935 58.000 0.263 0.000 0.957 329 F CB 2.239 41.353 39.000 0.191 0.000 1.278 329 F HN 0.702 nan 8.300 nan 0.000 0.484 330 E N 1.804 122.219 120.200 0.359 0.000 2.129 330 E HA 0.117 4.467 4.350 -0.000 0.000 0.268 330 E C -1.669 175.076 176.600 0.242 0.000 0.900 330 E CA -0.696 55.834 56.400 0.217 0.000 0.755 330 E CB 1.009 30.826 29.700 0.195 0.000 1.117 330 E HN 0.712 nan 8.360 nan 0.000 0.410 331 D N 4.275 124.791 120.400 0.193 0.000 2.365 331 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 331 D C 0.362 176.758 176.300 0.160 0.000 1.190 331 D CA -0.117 54.041 54.000 0.263 0.000 0.867 331 D CB 0.580 41.575 40.800 0.324 0.000 1.050 331 D HN 0.455 nan 8.370 nan 0.000 0.491 332 R N 2.992 123.550 120.500 0.096 0.000 2.320 332 R HA 0.163 4.503 4.340 -0.000 0.000 0.211 332 R C 1.482 177.878 176.300 0.160 0.000 0.931 332 R CA -0.003 56.097 56.100 0.001 0.000 1.071 332 R CB 0.562 30.759 30.300 -0.172 0.000 1.025 332 R HN 0.293 nan 8.270 nan 0.000 0.495 333 R N 0.736 121.373 120.500 0.228 0.000 2.127 333 R HA 0.048 4.388 4.340 -0.000 0.000 0.217 333 R C -1.684 174.772 176.300 0.261 0.000 1.074 333 R CA 0.133 56.419 56.100 0.310 0.000 0.991 333 R CB -0.909 29.675 30.300 0.474 0.000 0.895 333 R HN 0.133 nan 8.270 nan 0.000 0.450 334 P HA 0.053 nan 4.420 nan 0.000 0.271 334 P C -0.853 176.395 177.300 -0.086 0.000 1.216 334 P CA 0.169 63.083 63.100 -0.310 0.000 0.771 334 P CB 1.153 32.464 31.700 -0.648 0.000 0.864 335 A N 2.545 125.337 122.820 -0.047 0.000 2.313 335 A HA 0.293 4.613 4.320 -0.000 0.000 0.261 335 A C 1.577 179.115 177.584 -0.076 0.000 1.090 335 A CA 0.228 52.253 52.037 -0.020 0.000 0.807 335 A CB -0.292 18.721 19.000 0.022 0.000 1.055 335 A HN 0.581 nan 8.150 nan 0.000 0.492 336 S N 0.507 116.182 115.700 -0.042 0.000 2.440 336 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 336 S C 0.925 175.492 174.600 -0.055 0.000 1.010 336 S CA 1.320 59.499 58.200 -0.034 0.000 0.972 336 S CB -0.528 62.715 63.200 0.072 0.000 0.774 336 S HN 0.886 nan 8.310 nan 0.000 0.501 337 N N 1.254 119.936 118.700 -0.030 0.000 2.268 337 N HA 0.114 4.854 4.740 -0.000 0.000 0.204 337 N C 0.472 175.915 175.510 -0.111 0.000 1.124 337 N CA -0.283 52.730 53.050 -0.061 0.000 0.838 337 N CB -0.435 38.082 38.487 0.051 0.000 0.994 337 N HN 0.466 nan 8.380 nan 0.000 0.489 338 M N 1.215 120.718 119.600 -0.161 0.000 2.245 338 M HA -0.000 4.480 4.480 -0.000 0.000 0.335 338 M C -0.685 175.479 176.300 -0.225 0.000 1.155 338 M CA 0.511 55.705 55.300 -0.177 0.000 1.055 338 M CB 0.407 32.854 32.600 -0.255 0.000 1.670 338 M HN 0.013 nan 8.290 nan 0.000 0.447 339 D N 7.408 127.760 120.400 -0.080 0.000 2.316 339 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 339 D C -1.839 174.398 176.300 -0.104 0.000 1.171 339 D CA -1.894 52.115 54.000 0.016 0.000 0.856 339 D CB 1.230 42.184 40.800 0.257 0.000 1.090 339 D HN 0.400 nan 8.370 nan 0.000 0.476 340 P HA -0.180 nan 4.420 nan 0.000 0.218 340 P C 1.095 178.326 177.300 -0.115 0.000 1.149 340 P CA 0.872 63.774 63.100 -0.330 0.000 0.817 340 P CB 0.156 31.533 31.700 -0.539 0.000 0.785 341 Y N 0.470 120.831 120.300 0.103 0.000 2.081 341 Y HA -0.185 4.364 4.550 -0.000 0.000 0.280 341 Y C 2.721 178.668 175.900 0.079 0.000 1.163 341 Y CA 0.744 58.928 58.100 0.140 0.000 1.135 341 Y CB -1.870 36.718 38.460 0.214 0.000 0.970 341 Y HN -0.233 nan 8.280 nan 0.000 0.498 342 V N -1.049 119.002 119.914 0.227 0.000 2.261 342 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 342 V C 2.336 178.450 176.094 0.034 0.000 1.047 342 V CA 1.779 64.146 62.300 0.111 0.000 1.015 342 V CB -0.966 30.916 31.823 0.098 0.000 0.642 342 V HN 0.242 nan 8.190 nan 0.000 0.446 343 V N -0.874 119.026 119.914 -0.024 0.000 2.427 343 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 343 V C 2.599 178.646 176.094 -0.078 0.000 1.051 343 V CA 2.524 64.775 62.300 -0.082 0.000 1.048 343 V CB -0.609 31.038 31.823 -0.293 0.000 0.666 343 V HN 0.619 nan 8.190 nan 0.000 0.456 344 T N -0.128 114.354 114.554 -0.120 0.000 2.777 344 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 344 T C 2.143 176.865 174.700 0.037 0.000 1.040 344 T CA 2.002 63.940 62.100 -0.269 0.000 1.141 344 T CB -0.168 68.396 68.868 -0.507 0.000 0.868 344 T HN 0.741 nan 8.240 nan 0.000 0.444 345 S N 0.572 116.329 115.700 0.096 0.000 2.377 345 S HA -0.007 4.462 4.470 -0.000 0.000 0.223 345 S C 2.202 176.757 174.600 -0.075 0.000 1.030 345 S CA 1.057 59.187 58.200 -0.117 0.000 0.970 345 S CB -0.660 62.410 63.200 -0.217 0.000 0.830 345 S HN 0.491 nan 8.310 nan 0.000 0.473 346 M N 1.242 120.817 119.600 -0.040 0.000 2.144 346 M HA -0.066 4.414 4.480 -0.000 0.000 0.260 346 M C 1.935 178.261 176.300 0.043 0.000 1.067 346 M CA 1.682 56.951 55.300 -0.052 0.000 1.095 346 M CB -0.442 32.051 32.600 -0.177 0.000 1.365 346 M HN 0.370 nan 8.290 nan 0.000 0.406 347 I N -0.238 120.375 120.570 0.071 0.000 2.226 347 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 347 I C 2.555 178.705 176.117 0.056 0.000 1.100 347 I CA 1.197 62.561 61.300 0.106 0.000 1.374 347 I CB -0.599 37.377 38.000 -0.040 0.000 1.057 347 I HN 0.382 nan 8.210 nan 0.000 0.413 348 A N 0.016 122.910 122.820 0.123 0.000 1.908 348 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 348 A C 2.326 180.005 177.584 0.158 0.000 1.181 348 A CA 1.819 53.995 52.037 0.233 0.000 0.627 348 A CB -0.602 18.545 19.000 0.245 0.000 0.818 348 A HN 0.457 nan 8.150 nan 0.000 0.445 349 E N -0.897 119.349 120.200 0.076 0.000 2.047 349 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 349 E C 1.782 178.470 176.600 0.148 0.000 0.987 349 E CA 1.606 58.055 56.400 0.081 0.000 0.799 349 E CB -0.132 29.583 29.700 0.025 0.000 0.752 349 E HN 0.523 nan 8.360 nan 0.000 0.449 350 T N -0.353 114.280 114.554 0.131 0.000 3.051 350 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 350 T C 1.508 176.342 174.700 0.223 0.000 1.127 350 T CA 1.238 63.397 62.100 0.098 0.000 1.107 350 T CB -0.030 68.823 68.868 -0.024 0.000 0.898 350 T HN 0.095 nan 8.240 nan 0.000 0.517 351 T N 0.090 114.788 114.554 0.240 0.000 3.000 351 T HA 0.383 4.733 4.350 -0.000 0.000 0.248 351 T C 1.495 176.347 174.700 0.253 0.000 1.034 351 T CA 0.026 62.294 62.100 0.280 0.000 1.060 351 T CB 0.247 69.351 68.868 0.394 0.000 0.983 351 T HN 0.241 nan 8.240 nan 0.000 0.482 352 I N -0.488 120.221 120.570 0.231 0.000 3.523 352 I HA 0.094 4.264 4.170 -0.000 0.000 0.244 352 I C 2.170 178.379 176.117 0.153 0.000 1.110 352 I CA 0.237 61.643 61.300 0.176 0.000 1.517 352 I CB -0.179 37.923 38.000 0.169 0.000 1.505 352 I HN -0.090 nan 8.210 nan 0.000 0.460 353 V N 0.414 120.423 119.914 0.158 0.000 2.233 353 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 353 V C 0.890 177.092 176.094 0.180 0.000 1.050 353 V CA 1.413 63.798 62.300 0.142 0.000 1.010 353 V CB -0.561 31.338 31.823 0.126 0.000 0.637 353 V HN 0.501 nan 8.190 nan 0.000 0.444 354 W N 1.495 122.811 121.300 0.026 0.000 2.170 354 W HA 0.396 5.056 4.660 -0.000 0.000 0.336 354 W C 0.386 176.908 176.519 0.006 0.000 1.283 354 W CA 0.140 57.494 57.345 0.015 0.000 1.224 354 W CB 0.337 29.807 29.460 0.017 0.000 1.132 354 W HN -0.014 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.996 120.400 -0.673 0.000 2.780 355 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 355 K CA 0.000 55.863 56.287 -0.707 0.000 0.838 355 K CB 0.000 32.300 32.500 -0.334 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543