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 1sov_1_B DATA FIRST_RESID 15 DATA SEQUENCE GTVSRRKKIA MIGSGMIGGX TMGYLCVLRE LADXVVLFDV VTGMPEGKAL DATA SEQUENCE DDSQATSIDT NVSVTSAXNQ YEKIAGSDVV IITAGLTKVX XXXSRNDLLP DATA SEQUENCE FNAKIIREVA QGVKKYCLAF VIVVTNPLDC MVKCFHEASG LPKNMVCGMA DATA SEQUENCE NVLDSARFRR FIADQLEISP RDIQATVIGT HGDHMLPLAR YVTVPREFIK DATA SEQUENCE KGXKMTEAKX LAEIVERTKK AGGEIVRGQG SAYYAPALSA ITMAQAFLKD DATA SEQUENCE EKRVLPCSVY CQGEYGLHDX MFIGLPAVIG GGGIEXQVIE LELTHEEQEC DATA SEQUENCE FRKSVDDVVE NKSLAAL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 15 G C 0.000 174.906 174.900 0.010 0.000 0.946 15 G CA 0.000 45.106 45.100 0.009 0.000 0.502 16 T N 2.550 117.111 114.554 0.011 0.000 2.769 16 T HA 0.376 4.746 4.350 0.032 0.000 0.293 16 T C 1.449 176.155 174.700 0.011 0.000 0.931 16 T CA 0.085 62.192 62.100 0.011 0.000 1.139 16 T CB 2.013 70.889 68.868 0.013 0.000 0.881 16 T HN 0.017 nan 8.240 nan 0.000 0.532 17 V N 2.703 122.623 119.914 0.009 0.000 2.500 17 V HA 0.060 4.199 4.120 0.032 0.000 0.243 17 V C 1.545 177.644 176.094 0.008 0.000 1.039 17 V CA 0.847 63.152 62.300 0.008 0.000 1.053 17 V CB 0.341 32.168 31.823 0.006 0.000 0.695 17 V HN 0.771 nan 8.190 nan 0.000 0.463 18 S N 1.388 117.092 115.700 0.007 0.000 2.488 18 S HA 0.433 4.923 4.470 0.032 0.000 0.310 18 S C 0.077 174.683 174.600 0.010 0.000 1.093 18 S CA -0.813 57.390 58.200 0.006 0.000 1.129 18 S CB -0.071 63.131 63.200 0.003 0.000 0.989 18 S HN 0.585 nan 8.310 nan 0.000 0.479 19 R N 3.572 124.080 120.500 0.013 0.000 2.500 19 R HA 0.537 4.896 4.340 0.032 0.000 0.277 19 R C -0.241 176.071 176.300 0.019 0.000 1.026 19 R CA -0.851 55.260 56.100 0.018 0.000 1.058 19 R CB 0.816 31.131 30.300 0.024 0.000 1.078 19 R HN 0.423 nan 8.270 nan 0.000 0.509 20 R N 1.377 121.890 120.500 0.022 0.000 2.679 20 R HA 0.167 4.527 4.340 0.032 0.000 0.269 20 R C -0.075 176.245 176.300 0.033 0.000 1.076 20 R CA -0.663 55.452 56.100 0.024 0.000 1.160 20 R CB 0.419 30.735 30.300 0.025 0.000 1.054 20 R HN 0.443 nan 8.270 nan 0.000 0.507 21 K N 1.867 122.289 120.400 0.036 0.000 2.180 21 K HA 0.119 4.459 4.320 0.032 0.000 0.251 21 K C -0.136 176.502 176.600 0.063 0.000 1.014 21 K CA 0.008 56.328 56.287 0.055 0.000 0.913 21 K CB 0.574 33.108 32.500 0.057 0.000 1.008 21 K HN 0.446 nan 8.250 nan 0.000 0.490 22 K N 1.742 122.191 120.400 0.080 0.000 2.482 22 K HA 0.424 4.763 4.320 0.032 0.000 0.251 22 K C -1.133 175.520 176.600 0.089 0.000 0.936 22 K CA -0.432 55.900 56.287 0.076 0.000 0.791 22 K CB 0.993 33.535 32.500 0.070 0.000 1.213 22 K HN 0.475 nan 8.250 nan 0.000 0.428 23 I N 3.091 123.709 120.570 0.080 0.000 2.436 23 I HA 0.392 4.582 4.170 0.032 0.000 0.289 23 I C -0.491 175.665 176.117 0.065 0.000 1.010 23 I CA -1.026 60.321 61.300 0.079 0.000 1.098 23 I CB 2.028 40.078 38.000 0.084 0.000 1.266 23 I HN 0.681 nan 8.210 nan 0.000 0.434 24 A N 8.036 130.887 122.820 0.052 0.000 2.260 24 A HA 0.741 5.080 4.320 0.032 0.000 0.314 24 A C -0.273 177.334 177.584 0.040 0.000 1.257 24 A CA -0.581 51.486 52.037 0.050 0.000 0.871 24 A CB 0.615 19.635 19.000 0.033 0.000 1.166 24 A HN 0.599 nan 8.150 nan 0.000 0.522 25 M N 4.338 123.978 119.600 0.066 0.000 2.069 25 M HA 0.272 4.771 4.480 0.032 0.000 0.349 25 M C -0.574 175.788 176.300 0.102 0.000 1.194 25 M CA -0.518 54.818 55.300 0.059 0.000 1.081 25 M CB 0.185 32.821 32.600 0.060 0.000 1.500 25 M HN 0.381 nan 8.290 nan 0.000 0.438 26 I N 3.230 123.837 120.570 0.062 0.000 2.278 26 I HA 0.495 4.685 4.170 0.032 0.000 0.296 26 I C 0.809 177.007 176.117 0.135 0.000 1.121 26 I CA 0.007 61.376 61.300 0.115 0.000 1.267 26 I CB -0.521 37.480 38.000 0.002 0.000 1.447 26 I HN 0.856 nan 8.210 nan 0.000 0.509 27 G N 3.796 112.706 108.800 0.183 0.000 3.313 27 G HA2 -0.061 3.918 3.960 0.032 0.000 0.659 27 G HA3 -0.061 3.918 3.960 0.032 0.000 0.659 27 G C -0.220 174.709 174.900 0.049 0.000 1.286 27 G CA -0.876 44.280 45.100 0.093 0.000 1.077 27 G HN 0.398 nan 8.290 nan 0.000 0.551 28 S N 1.172 116.879 115.700 0.011 0.000 2.562 28 S HA 0.518 5.008 4.470 0.032 0.000 0.246 28 S C 1.433 175.996 174.600 -0.060 0.000 1.056 28 S CA 0.275 58.462 58.200 -0.021 0.000 1.042 28 S CB 0.494 63.674 63.200 -0.034 0.000 0.822 28 S HN 1.293 nan 8.310 nan 0.000 0.465 29 G N 1.393 110.153 108.800 -0.067 0.000 2.485 29 G HA2 0.234 4.213 3.960 0.032 0.000 0.260 29 G HA3 0.234 4.213 3.960 0.032 0.000 0.260 29 G C 1.131 175.932 174.900 -0.166 0.000 1.459 29 G CA -0.285 44.748 45.100 -0.112 0.000 1.060 29 G HN 0.177 nan 8.290 nan 0.000 0.546 30 M N -0.559 118.883 119.600 -0.262 0.000 2.080 30 M HA -0.015 4.484 4.480 0.032 0.000 0.260 30 M C 2.593 178.741 176.300 -0.253 0.000 1.068 30 M CA 1.172 56.201 55.300 -0.452 0.000 1.109 30 M CB -1.260 30.786 32.600 -0.923 0.000 1.342 30 M HN 0.435 nan 8.290 nan 0.000 0.405 31 I N -0.483 120.019 120.570 -0.114 0.000 2.202 31 I HA -0.186 4.004 4.170 0.032 0.000 0.242 31 I C 2.614 178.728 176.117 -0.004 0.000 1.091 31 I CA 1.382 62.677 61.300 -0.009 0.000 1.368 31 I CB -1.160 36.849 38.000 0.014 0.000 1.058 31 I HN 0.323 nan 8.210 nan 0.000 0.410 32 G N 0.731 109.519 108.800 -0.020 0.000 2.476 32 G HA2 -0.139 3.840 3.960 0.032 0.000 0.218 32 G HA3 -0.139 3.840 3.960 0.032 0.000 0.218 32 G C 1.079 175.982 174.900 0.006 0.000 1.164 32 G CA 0.775 45.876 45.100 0.002 0.000 0.768 32 G HN 0.499 nan 8.290 nan 0.000 0.560 36 M N 1.574 121.247 119.600 0.122 0.000 2.175 36 M HA 0.083 4.582 4.480 0.032 0.000 0.264 36 M C 2.546 178.919 176.300 0.122 0.000 1.063 36 M CA 2.025 57.393 55.300 0.115 0.000 1.119 36 M CB -0.486 32.161 32.600 0.079 0.000 1.377 36 M HN 0.412 nan 8.290 nan 0.000 0.415 37 G N -0.604 108.266 108.800 0.116 0.000 2.418 37 G HA2 -0.273 3.707 3.960 0.032 0.000 0.217 37 G HA3 -0.273 3.707 3.960 0.032 0.000 0.217 37 G C 1.321 176.330 174.900 0.183 0.000 1.158 37 G CA 0.592 45.762 45.100 0.118 0.000 0.771 37 G HN 0.366 nan 8.290 nan 0.000 0.545 38 Y N 1.224 121.554 120.300 0.050 0.000 2.181 38 Y HA -0.031 4.538 4.550 0.032 0.000 0.288 38 Y C 2.620 178.554 175.900 0.057 0.000 1.146 38 Y CA 1.093 59.227 58.100 0.057 0.000 1.164 38 Y CB -0.391 38.117 38.460 0.080 0.000 0.982 38 Y HN 0.116 nan 8.280 nan 0.000 0.515 39 L N -1.603 119.720 121.223 0.167 0.000 2.046 39 L HA -0.318 4.041 4.340 0.032 0.000 0.208 39 L C 2.611 179.490 176.870 0.016 0.000 1.077 39 L CA 1.413 56.277 54.840 0.040 0.000 0.747 39 L CB -0.899 41.211 42.059 0.085 0.000 0.896 39 L HN 0.295 nan 8.230 nan 0.000 0.432 40 C N -1.145 118.188 119.300 0.055 0.000 2.425 40 C HA -0.123 4.356 4.460 0.032 0.000 0.277 40 C C 2.832 177.834 174.990 0.021 0.000 1.280 40 C CA 0.377 59.421 59.018 0.043 0.000 1.744 40 C CB -0.518 27.259 27.740 0.061 0.000 1.989 40 C HN 0.339 nan 8.230 nan 0.000 0.491 41 V N 0.942 120.871 119.914 0.026 0.000 2.295 41 V HA -0.213 3.926 4.120 0.032 0.000 0.246 41 V C 2.345 178.409 176.094 -0.051 0.000 1.049 41 V CA 1.930 64.234 62.300 0.008 0.000 1.024 41 V CB -0.586 31.269 31.823 0.053 0.000 0.648 41 V HN 0.545 nan 8.190 nan 0.000 0.447 42 L N -0.534 120.612 121.223 -0.129 0.000 2.046 42 L HA -0.170 4.189 4.340 0.032 0.000 0.208 42 L C 2.539 179.358 176.870 -0.086 0.000 1.077 42 L CA 1.701 56.445 54.840 -0.161 0.000 0.747 42 L CB -0.513 41.383 42.059 -0.270 0.000 0.896 42 L HN 0.234 nan 8.230 nan 0.000 0.432 43 R N -0.307 120.159 120.500 -0.057 0.000 2.300 43 R HA 0.010 4.369 4.340 0.032 0.000 0.199 43 R C 0.232 176.523 176.300 -0.016 0.000 0.920 43 R CA -0.031 56.051 56.100 -0.030 0.000 1.046 43 R CB 0.100 30.391 30.300 -0.016 0.000 0.984 43 R HN 0.211 nan 8.270 nan 0.000 0.493 44 E N 0.830 121.022 120.200 -0.012 0.000 2.360 44 E HA -0.218 4.151 4.350 0.032 0.000 0.238 44 E C 0.422 177.027 176.600 0.007 0.000 1.186 44 E CA -0.131 56.269 56.400 -0.001 0.000 0.719 44 E CB -0.602 29.096 29.700 -0.004 0.000 1.236 44 E HN 0.221 nan 8.360 nan 0.000 0.386 45 L N -0.145 121.086 121.223 0.014 0.000 2.179 45 L HA 0.267 4.627 4.340 0.032 0.000 0.208 45 L C 0.607 177.496 176.870 0.032 0.000 1.096 45 L CA 2.115 56.969 54.840 0.023 0.000 0.779 45 L CB 0.294 42.372 42.059 0.032 0.000 0.922 45 L HN 0.405 nan 8.230 nan 0.000 0.443 46 A N -2.217 120.626 122.820 0.037 0.000 2.549 46 A HA 0.432 4.771 4.320 0.032 0.000 0.291 46 A C -1.230 176.382 177.584 0.045 0.000 1.034 46 A CA -0.809 51.255 52.037 0.045 0.000 0.655 46 A CB -0.058 18.979 19.000 0.062 0.000 1.299 46 A HN 0.004 nan 8.150 nan 0.000 0.427 50 V N 5.246 125.198 119.914 0.063 0.000 2.378 50 V HA 0.484 4.623 4.120 0.032 0.000 0.288 50 V C -0.203 175.944 176.094 0.088 0.000 1.016 50 V CA -0.447 61.895 62.300 0.071 0.000 0.840 50 V CB 1.734 33.608 31.823 0.085 0.000 0.994 50 V HN 0.673 nan 8.190 nan 0.000 0.431 51 L N 6.003 127.267 121.223 0.067 0.000 2.302 51 L HA 0.450 4.809 4.340 0.032 0.000 0.285 51 L C -0.503 176.409 176.870 0.070 0.000 1.090 51 L CA -0.039 54.837 54.840 0.061 0.000 0.866 51 L CB 0.360 42.428 42.059 0.016 0.000 1.244 51 L HN 0.559 nan 8.230 nan 0.000 0.435 52 F N 3.834 123.759 119.950 -0.041 0.000 2.404 52 F HA 0.547 5.091 4.527 0.028 0.000 0.339 52 F C -0.150 175.606 175.800 -0.075 0.000 1.105 52 F CA 0.021 57.978 58.000 -0.072 0.000 1.087 52 F CB 1.003 39.959 39.000 -0.073 0.000 1.143 52 F HN 0.366 nan 8.300 nan 0.000 0.491 53 D N 3.165 123.164 120.400 -0.669 0.000 2.685 53 D HA 0.166 4.825 4.640 0.032 0.000 0.236 53 D C -1.229 174.729 176.300 -0.571 0.000 1.233 53 D CA -0.270 53.502 54.000 -0.381 0.000 0.760 53 D CB 2.338 43.044 40.800 -0.157 0.000 1.410 53 D HN 0.399 nan 8.370 nan 0.000 0.439 54 V N 0.516 120.243 119.914 -0.312 0.000 2.224 54 V HA 0.598 4.738 4.120 0.032 0.000 0.289 54 V C -0.359 175.640 176.094 -0.158 0.000 1.518 54 V CA -0.258 61.893 62.300 -0.249 0.000 1.533 54 V CB 0.007 31.766 31.823 -0.106 0.000 1.460 54 V HN 0.238 nan 8.190 nan 0.000 0.515 55 V N 2.065 121.869 119.914 -0.183 0.000 2.888 55 V HA 0.594 4.733 4.120 0.032 0.000 0.309 55 V C 0.344 176.357 176.094 -0.135 0.000 1.114 55 V CA -0.016 62.208 62.300 -0.127 0.000 0.940 55 V CB 2.611 34.369 31.823 -0.109 0.000 1.021 55 V HN 0.780 nan 8.190 nan 0.000 0.426 56 T N 0.443 114.935 114.554 -0.103 0.000 2.856 56 T HA 0.597 4.967 4.350 0.032 0.000 0.292 56 T C 1.234 175.884 174.700 -0.083 0.000 0.980 56 T CA 0.587 62.630 62.100 -0.094 0.000 1.091 56 T CB 1.346 70.170 68.868 -0.073 0.000 0.936 56 T HN 1.945 nan 8.240 nan 0.000 0.503 57 G N 3.419 112.170 108.800 -0.081 0.000 3.639 57 G HA2 -0.421 3.559 3.960 0.032 0.000 0.224 57 G HA3 -0.421 3.559 3.960 0.032 0.000 0.224 57 G C 1.154 176.012 174.900 -0.071 0.000 1.339 57 G CA 0.799 45.858 45.100 -0.069 0.000 0.933 57 G HN 0.809 nan 8.290 nan 0.000 0.568 58 M N 1.925 121.479 119.600 -0.075 0.000 2.088 58 M HA -0.081 4.418 4.480 0.032 0.000 0.256 58 M C -0.152 176.101 176.300 -0.078 0.000 1.071 58 M CA 3.219 58.473 55.300 -0.075 0.000 1.097 58 M CB -1.710 30.842 32.600 -0.079 0.000 1.315 58 M HN 0.341 nan 8.290 nan 0.000 0.406 59 P HA -0.150 nan 4.420 nan 0.000 0.216 59 P C 1.185 178.444 177.300 -0.068 0.000 1.150 59 P CA 1.493 64.542 63.100 -0.085 0.000 0.837 59 P CB -0.173 31.456 31.700 -0.119 0.000 0.786 60 E N -0.079 120.079 120.200 -0.070 0.000 2.106 60 E HA -0.101 4.269 4.350 0.032 0.000 0.192 60 E C 2.144 178.718 176.600 -0.043 0.000 0.984 60 E CA 1.747 58.115 56.400 -0.053 0.000 0.806 60 E CB -1.375 28.292 29.700 -0.054 0.000 0.750 60 E HN 0.116 nan 8.360 nan 0.000 0.458 61 G N 0.669 109.441 108.800 -0.048 0.000 2.418 61 G HA2 -0.271 3.708 3.960 0.032 0.000 0.217 61 G HA3 -0.271 3.708 3.960 0.032 0.000 0.217 61 G C 1.502 176.377 174.900 -0.042 0.000 1.158 61 G CA 0.890 45.964 45.100 -0.043 0.000 0.771 61 G HN 0.247 nan 8.290 nan 0.000 0.545 62 K N 0.521 120.891 120.400 -0.049 0.000 2.155 62 K HA 0.131 4.470 4.320 0.032 0.000 0.203 62 K C 2.910 179.494 176.600 -0.026 0.000 1.052 62 K CA 0.792 57.050 56.287 -0.048 0.000 0.948 62 K CB -0.129 32.336 32.500 -0.059 0.000 0.728 62 K HN 0.265 nan 8.250 nan 0.000 0.448 63 A N 1.521 124.329 122.820 -0.020 0.000 1.930 63 A HA -0.108 4.231 4.320 0.032 0.000 0.217 63 A C 2.113 179.699 177.584 0.003 0.000 1.175 63 A CA 1.130 53.165 52.037 -0.002 0.000 0.627 63 A CB -0.540 18.456 19.000 -0.007 0.000 0.815 63 A HN 0.133 nan 8.150 nan 0.000 0.443 64 L N -0.679 120.540 121.223 -0.007 0.000 2.056 64 L HA -0.179 4.181 4.340 0.032 0.000 0.207 64 L C 2.442 179.315 176.870 0.005 0.000 1.078 64 L CA 1.601 56.440 54.840 -0.002 0.000 0.749 64 L CB -0.501 41.552 42.059 -0.010 0.000 0.901 64 L HN 0.369 nan 8.230 nan 0.000 0.433 65 D N 0.102 120.499 120.400 -0.005 0.000 2.084 65 D HA -0.216 4.444 4.640 0.032 0.000 0.194 65 D C 1.803 178.119 176.300 0.027 0.000 0.990 65 D CA 1.388 55.385 54.000 -0.004 0.000 0.826 65 D CB -0.002 40.775 40.800 -0.038 0.000 0.971 65 D HN 0.159 nan 8.370 nan 0.000 0.453 66 D N -0.581 119.840 120.400 0.035 0.000 2.117 66 D HA -0.137 4.522 4.640 0.032 0.000 0.197 66 D C 2.005 178.365 176.300 0.099 0.000 0.987 66 D CA 0.987 55.048 54.000 0.103 0.000 0.829 66 D CB -0.474 40.386 40.800 0.100 0.000 0.961 66 D HN 0.137 nan 8.370 nan 0.000 0.460 67 S N 0.160 115.896 115.700 0.059 0.000 2.370 67 S HA -0.214 4.276 4.470 0.032 0.000 0.226 67 S C 1.861 176.490 174.600 0.049 0.000 1.033 67 S CA 1.371 59.599 58.200 0.048 0.000 1.011 67 S CB -0.083 63.135 63.200 0.030 0.000 0.852 67 S HN 0.230 nan 8.310 nan 0.000 0.457 68 Q N 0.174 120.002 119.800 0.046 0.000 2.224 68 Q HA 0.075 4.434 4.340 0.032 0.000 0.203 68 Q C 2.378 178.415 176.000 0.061 0.000 0.970 68 Q CA 1.230 57.059 55.803 0.043 0.000 0.865 68 Q CB -0.345 28.413 28.738 0.033 0.000 0.922 68 Q HN 0.714 nan 8.270 nan 0.000 0.445 69 A N 0.702 123.580 122.820 0.096 0.000 2.067 69 A HA -0.171 4.169 4.320 0.032 0.000 0.219 69 A C 2.244 179.872 177.584 0.074 0.000 1.158 69 A CA 1.611 53.724 52.037 0.126 0.000 0.661 69 A CB -0.875 18.285 19.000 0.266 0.000 0.801 69 A HN 0.535 nan 8.150 nan 0.000 0.452 70 T N -2.410 112.179 114.554 0.058 0.000 2.759 70 T HA -0.160 4.209 4.350 0.032 0.000 0.269 70 T C 1.981 176.695 174.700 0.023 0.000 1.042 70 T CA 1.923 64.042 62.100 0.032 0.000 1.140 70 T CB -0.669 68.217 68.868 0.029 0.000 0.864 70 T HN 0.299 nan 8.240 nan 0.000 0.455 71 S N 2.050 117.766 115.700 0.027 0.000 2.359 71 S HA 0.069 4.558 4.470 0.032 0.000 0.224 71 S C 1.517 176.128 174.600 0.018 0.000 1.035 71 S CA 1.152 59.364 58.200 0.020 0.000 1.018 71 S CB -0.560 62.653 63.200 0.022 0.000 0.876 71 S HN 0.573 nan 8.310 nan 0.000 0.448 72 I N 1.932 122.516 120.570 0.025 0.000 3.518 72 I HA 0.021 4.210 4.170 0.032 0.000 0.305 72 I C -0.259 175.863 176.117 0.009 0.000 1.204 72 I CA 0.554 61.867 61.300 0.021 0.000 1.211 72 I CB -0.338 37.682 38.000 0.034 0.000 1.018 72 I HN 0.056 nan 8.210 nan 0.000 0.500 73 D N -0.066 120.332 120.400 -0.002 0.000 3.710 73 D HA 0.036 4.695 4.640 0.032 0.000 0.274 73 D C 0.214 176.512 176.300 -0.003 0.000 1.572 73 D CA 0.097 54.096 54.000 -0.001 0.000 0.782 73 D CB 0.412 41.210 40.800 -0.003 0.000 1.393 73 D HN 0.271 nan 8.370 nan 0.000 0.671 74 T N -1.871 112.682 114.554 -0.002 0.000 2.927 74 T HA 0.655 5.024 4.350 0.032 0.000 0.286 74 T C -0.224 174.480 174.700 0.006 0.000 1.040 74 T CA -0.757 61.342 62.100 -0.002 0.000 1.010 74 T CB 2.657 71.520 68.868 -0.007 0.000 1.177 74 T HN -0.137 nan 8.240 nan 0.000 0.546 75 N N 0.561 119.265 118.700 0.007 0.000 2.609 75 N HA 0.500 5.259 4.740 0.032 0.000 0.268 75 N C -1.131 174.388 175.510 0.015 0.000 1.106 75 N CA -0.540 52.517 53.050 0.012 0.000 0.823 75 N CB 1.170 39.663 38.487 0.010 0.000 1.263 75 N HN 0.892 nan 8.380 nan 0.000 0.533 76 V N -0.033 119.892 119.914 0.020 0.000 3.078 76 V HA 0.746 4.885 4.120 0.032 0.000 0.311 76 V C -0.121 175.989 176.094 0.027 0.000 1.138 76 V CA -0.938 61.377 62.300 0.024 0.000 1.007 76 V CB 1.569 33.409 31.823 0.029 0.000 1.045 76 V HN 0.419 nan 8.190 nan 0.000 0.432 77 S N 1.402 117.119 115.700 0.029 0.000 2.480 77 S HA 0.734 5.223 4.470 0.032 0.000 0.286 77 S C -0.641 173.979 174.600 0.033 0.000 1.180 77 S CA -0.403 57.814 58.200 0.028 0.000 1.075 77 S CB 0.939 64.154 63.200 0.025 0.000 0.996 77 S HN 1.060 nan 8.310 nan 0.000 0.487 78 V N 5.532 125.465 119.914 0.032 0.000 2.407 78 V HA 0.585 4.724 4.120 0.032 0.000 0.291 78 V C 0.323 176.432 176.094 0.024 0.000 1.018 78 V CA -0.606 61.715 62.300 0.035 0.000 0.842 78 V CB 1.178 33.027 31.823 0.043 0.000 0.996 78 V HN 1.053 nan 8.190 nan 0.000 0.426 79 T N 1.020 115.588 114.554 0.023 0.000 2.888 79 T HA 0.825 5.195 4.350 0.032 0.000 0.288 79 T C -0.160 174.544 174.700 0.007 0.000 1.063 79 T CA -0.612 61.495 62.100 0.011 0.000 1.010 79 T CB 2.084 70.959 68.868 0.011 0.000 1.214 79 T HN 0.736 nan 8.240 nan 0.000 0.533 80 S N -0.306 115.386 115.700 -0.014 0.000 2.607 80 S HA 0.960 5.450 4.470 0.032 0.000 0.303 80 S C -0.432 174.135 174.600 -0.055 0.000 1.086 80 S CA -0.531 57.647 58.200 -0.036 0.000 0.995 80 S CB 1.452 64.614 63.200 -0.063 0.000 1.084 80 S HN 1.649 nan 8.310 nan 0.000 0.507 84 Q N 0.350 120.065 119.800 -0.141 0.000 2.316 84 Q HA 0.352 4.711 4.340 0.032 0.000 0.264 84 Q C -0.132 175.920 176.000 0.086 0.000 0.987 84 Q CA -0.584 55.215 55.803 -0.006 0.000 0.852 84 Q CB 1.146 29.860 28.738 -0.040 0.000 1.287 84 Q HN 0.198 nan 8.270 nan 0.000 0.448 85 Y N 1.579 121.979 120.300 0.168 0.000 2.315 85 Y HA -0.239 4.325 4.550 0.022 0.000 0.288 85 Y C 1.955 177.522 175.900 -0.556 0.000 1.154 85 Y CA 1.501 59.537 58.100 -0.107 0.000 1.229 85 Y CB 0.119 38.590 38.460 0.018 0.000 0.980 85 Y HN 0.597 nan 8.280 nan 0.000 0.540 86 E N 0.093 119.825 120.200 -0.779 0.000 2.267 86 E HA -0.197 4.172 4.350 0.032 0.000 0.197 86 E C 1.420 177.776 176.600 -0.408 0.000 0.998 86 E CA 0.937 56.655 56.400 -1.137 0.000 0.830 86 E CB -0.332 28.996 29.700 -0.619 0.000 0.751 86 E HN 0.375 nan 8.360 nan 0.000 0.491 87 K N 1.130 121.419 120.400 -0.185 0.000 2.439 87 K HA 0.008 4.348 4.320 0.032 0.000 0.197 87 K C 2.116 178.714 176.600 -0.003 0.000 1.041 87 K CA 0.551 56.809 56.287 -0.049 0.000 0.970 87 K CB -0.213 32.295 32.500 0.014 0.000 0.773 87 K HN 0.469 nan 8.250 nan 0.000 0.479 88 I N -2.229 118.335 120.570 -0.010 0.000 3.875 88 I HA 0.241 4.431 4.170 0.032 0.000 0.329 88 I C 0.486 176.646 176.117 0.071 0.000 1.295 88 I CA -0.494 60.830 61.300 0.040 0.000 1.129 88 I CB -0.035 37.987 38.000 0.036 0.000 1.008 88 I HN -0.254 nan 8.210 nan 0.000 0.413 89 A N 1.596 124.454 122.820 0.063 0.000 2.540 89 A HA 0.415 4.755 4.320 0.032 0.000 0.239 89 A C 1.558 179.200 177.584 0.097 0.000 1.061 89 A CA 0.717 52.832 52.037 0.129 0.000 0.758 89 A CB -0.515 18.569 19.000 0.140 0.000 0.991 89 A HN 1.169 nan 8.150 nan 0.000 0.502 90 G N 1.679 110.541 108.800 0.103 0.000 2.179 90 G HA2 -0.223 3.756 3.960 0.032 0.000 0.260 90 G HA3 -0.223 3.756 3.960 0.032 0.000 0.260 90 G C 0.502 175.455 174.900 0.087 0.000 0.977 90 G CA 0.413 45.566 45.100 0.087 0.000 0.641 90 G HN 1.232 nan 8.290 nan 0.000 0.533 91 S N 0.814 116.567 115.700 0.088 0.000 2.549 91 S HA 0.306 4.795 4.470 0.032 0.000 0.286 91 S C 1.044 175.709 174.600 0.108 0.000 1.314 91 S CA 0.119 58.371 58.200 0.088 0.000 1.062 91 S CB 1.043 64.286 63.200 0.071 0.000 0.865 91 S HN 0.321 nan 8.310 nan 0.000 0.498 92 D N 1.064 121.546 120.400 0.136 0.000 2.240 92 D HA 0.073 4.732 4.640 0.032 0.000 0.206 92 D C 0.218 176.643 176.300 0.208 0.000 0.963 92 D CA 0.943 55.070 54.000 0.212 0.000 0.863 92 D CB 0.343 41.293 40.800 0.250 0.000 0.973 92 D HN 0.244 nan 8.370 nan 0.000 0.501 93 V N 0.954 120.959 119.914 0.151 0.000 2.925 93 V HA 0.372 4.512 4.120 0.032 0.000 0.311 93 V C -0.354 175.758 176.094 0.031 0.000 1.104 93 V CA -0.837 61.521 62.300 0.098 0.000 0.954 93 V CB 3.100 35.031 31.823 0.180 0.000 1.022 93 V HN -0.272 nan 8.190 nan 0.000 0.427 94 V N 4.966 124.847 119.914 -0.054 0.000 2.531 94 V HA 0.555 4.694 4.120 0.032 0.000 0.301 94 V C -0.606 175.401 176.094 -0.146 0.000 1.034 94 V CA -0.330 61.918 62.300 -0.087 0.000 0.865 94 V CB 1.845 33.596 31.823 -0.120 0.000 0.995 94 V HN 0.693 nan 8.190 nan 0.000 0.424 95 I N 6.018 126.531 120.570 -0.094 0.000 2.382 95 I HA 0.499 4.689 4.170 0.032 0.000 0.286 95 I C -0.625 175.433 176.117 -0.099 0.000 1.002 95 I CA -0.397 60.840 61.300 -0.106 0.000 1.135 95 I CB 1.769 39.746 38.000 -0.038 0.000 1.288 95 I HN 0.422 nan 8.210 nan 0.000 0.448 96 I N 5.839 126.316 120.570 -0.154 0.000 2.307 96 I HA 0.191 4.381 4.170 0.032 0.000 0.289 96 I C 0.997 177.072 176.117 -0.071 0.000 1.021 96 I CA -0.025 61.205 61.300 -0.116 0.000 1.224 96 I CB 1.335 39.219 38.000 -0.193 0.000 1.376 96 I HN 0.658 nan 8.210 nan 0.000 0.470 97 T N 1.380 115.919 114.554 -0.025 0.000 3.040 97 T HA 0.385 4.755 4.350 0.032 0.000 0.266 97 T C 0.718 175.420 174.700 0.003 0.000 1.005 97 T CA -0.318 61.773 62.100 -0.016 0.000 0.906 97 T CB 0.328 69.189 68.868 -0.011 0.000 1.082 97 T HN 0.508 nan 8.240 nan 0.000 0.531 98 A N 0.751 123.588 122.820 0.028 0.000 2.483 98 A HA 0.661 5.001 4.320 0.032 0.000 0.238 98 A C 1.040 178.648 177.584 0.040 0.000 1.070 98 A CA 0.473 52.542 52.037 0.053 0.000 0.770 98 A CB -0.761 18.305 19.000 0.110 0.000 1.008 98 A HN 1.616 nan 8.150 nan 0.000 0.497 99 G N -0.423 108.400 108.800 0.037 0.000 2.357 99 G HA2 0.233 4.213 3.960 0.032 0.000 0.643 99 G HA3 0.233 4.213 3.960 0.032 0.000 0.643 99 G C -0.757 174.144 174.900 0.002 0.000 1.358 99 G CA -0.684 44.436 45.100 0.034 0.000 0.986 99 G HN 0.941 nan 8.290 nan 0.000 0.620 100 L N 0.481 121.700 121.223 -0.007 0.000 2.439 100 L HA 0.407 4.766 4.340 0.032 0.000 0.269 100 L C 2.019 178.855 176.870 -0.056 0.000 1.179 100 L CA 0.328 55.132 54.840 -0.061 0.000 0.828 100 L CB 1.058 43.033 42.059 -0.140 0.000 1.106 100 L HN 0.968 nan 8.230 nan 0.000 0.467 101 T N -1.944 112.568 114.554 -0.069 0.000 2.990 101 T HA 0.245 4.615 4.350 0.032 0.000 0.250 101 T C 0.488 175.147 174.700 -0.068 0.000 1.041 101 T CA -0.042 62.023 62.100 -0.059 0.000 1.010 101 T CB 0.413 69.252 68.868 -0.048 0.000 1.003 101 T HN 0.501 nan 8.240 nan 0.000 0.499 102 K N 0.086 120.430 120.400 -0.093 0.000 2.548 102 K HA 0.677 5.017 4.320 0.032 0.000 0.282 102 K C -1.368 175.136 176.600 -0.160 0.000 1.006 102 K CA -0.876 55.353 56.287 -0.097 0.000 0.892 102 K CB 2.777 35.232 32.500 -0.074 0.000 1.499 102 K HN -0.127 nan 8.250 nan 0.000 0.433 109 R N 2.057 122.559 120.500 0.002 0.000 2.127 109 R HA -0.067 4.293 4.340 0.032 0.000 0.238 109 R C 1.522 177.819 176.300 -0.005 0.000 1.134 109 R CA 1.720 57.776 56.100 -0.074 0.000 0.975 109 R CB -0.301 29.815 30.300 -0.306 0.000 0.865 109 R HN 0.582 nan 8.270 nan 0.000 0.447 110 N N 0.902 119.658 118.700 0.093 0.000 2.149 110 N HA -0.158 4.601 4.740 0.032 0.000 0.188 110 N C 0.919 176.486 175.510 0.095 0.000 1.019 110 N CA 1.272 54.396 53.050 0.123 0.000 0.857 110 N CB -0.305 38.261 38.487 0.133 0.000 0.997 110 N HN 0.209 nan 8.380 nan 0.000 0.426 111 D N 0.540 120.997 120.400 0.095 0.000 2.310 111 D HA -0.041 4.619 4.640 0.032 0.000 0.212 111 D C 1.872 178.305 176.300 0.221 0.000 0.965 111 D CA 0.235 54.315 54.000 0.132 0.000 0.879 111 D CB -0.056 40.818 40.800 0.122 0.000 0.921 111 D HN 0.318 nan 8.370 nan 0.000 0.510 112 L N 0.192 121.516 121.223 0.170 0.000 2.291 112 L HA -0.098 4.261 4.340 0.032 0.000 0.214 112 L C 2.235 179.260 176.870 0.259 0.000 1.120 112 L CA -0.056 54.928 54.840 0.239 0.000 0.799 112 L CB -0.290 41.821 42.059 0.088 0.000 0.925 112 L HN 0.045 nan 8.230 nan 0.000 0.446 113 L N 1.361 122.665 121.223 0.135 0.000 2.026 113 L HA -0.237 4.123 4.340 0.032 0.000 0.231 113 L C -0.441 176.438 176.870 0.016 0.000 1.095 113 L CA 2.593 57.474 54.840 0.068 0.000 0.810 113 L CB -1.714 40.370 42.059 0.041 0.000 0.909 113 L HN 0.126 nan 8.230 nan 0.000 0.444 114 P HA -0.178 nan 4.420 nan 0.000 0.215 114 P C 1.637 178.787 177.300 -0.250 0.000 1.157 114 P CA 1.917 64.853 63.100 -0.272 0.000 0.874 114 P CB -0.243 31.131 31.700 -0.544 0.000 0.790 115 F N -0.646 119.309 119.950 0.007 0.000 2.113 115 F HA -0.092 4.454 4.527 0.031 0.000 0.297 115 F C 2.070 177.877 175.800 0.011 0.000 1.103 115 F CA 1.120 59.125 58.000 0.008 0.000 1.248 115 F CB -1.507 37.496 39.000 0.005 0.000 0.999 115 F HN -0.118 nan 8.300 nan 0.000 0.475 116 N N 0.344 119.176 118.700 0.221 0.000 2.354 116 N HA 0.002 4.761 4.740 0.032 0.000 0.179 116 N C 1.940 177.497 175.510 0.079 0.000 1.021 116 N CA 0.992 54.118 53.050 0.127 0.000 0.887 116 N CB -0.540 38.006 38.487 0.098 0.000 0.974 116 N HN 0.257 nan 8.380 nan 0.000 0.437 117 A N 1.341 124.194 122.820 0.055 0.000 1.933 117 A HA -0.175 4.164 4.320 0.032 0.000 0.218 117 A C 2.175 179.774 177.584 0.026 0.000 1.175 117 A CA 1.500 53.555 52.037 0.029 0.000 0.628 117 A CB -0.424 18.579 19.000 0.005 0.000 0.814 117 A HN 0.290 nan 8.150 nan 0.000 0.444 118 K N -0.272 120.145 120.400 0.029 0.000 2.057 118 K HA -0.088 4.252 4.320 0.032 0.000 0.207 118 K C 1.789 178.421 176.600 0.053 0.000 1.049 118 K CA 1.620 57.925 56.287 0.030 0.000 0.931 118 K CB -0.315 32.205 32.500 0.033 0.000 0.714 118 K HN 0.486 nan 8.250 nan 0.000 0.440 119 I N 1.178 121.794 120.570 0.078 0.000 2.252 119 I HA -0.266 3.923 4.170 0.032 0.000 0.245 119 I C 2.180 178.353 176.117 0.094 0.000 1.102 119 I CA 0.675 62.033 61.300 0.097 0.000 1.385 119 I CB -0.179 37.884 38.000 0.105 0.000 1.064 119 I HN 0.190 nan 8.210 nan 0.000 0.414 120 I N 0.760 121.380 120.570 0.083 0.000 2.286 120 I HA -0.250 3.940 4.170 0.032 0.000 0.248 120 I C 2.610 178.767 176.117 0.066 0.000 1.115 120 I CA 1.609 62.973 61.300 0.106 0.000 1.392 120 I CB -1.056 37.007 38.000 0.104 0.000 1.065 120 I HN 0.259 nan 8.210 nan 0.000 0.418 121 R N 0.416 120.922 120.500 0.010 0.000 2.115 121 R HA -0.147 4.213 4.340 0.032 0.000 0.230 121 R C 2.128 178.386 176.300 -0.069 0.000 1.111 121 R CA 1.039 57.105 56.100 -0.057 0.000 0.976 121 R CB -0.098 30.173 30.300 -0.049 0.000 0.870 121 R HN 0.450 nan 8.270 nan 0.000 0.445 122 E N -0.136 120.058 120.200 -0.010 0.000 2.072 122 E HA -0.137 4.233 4.350 0.032 0.000 0.191 122 E C 1.957 178.483 176.600 -0.122 0.000 0.985 122 E CA 1.203 57.598 56.400 -0.009 0.000 0.801 122 E CB 0.147 29.910 29.700 0.106 0.000 0.750 122 E HN 0.097 nan 8.360 nan 0.000 0.452 123 V N 1.390 121.280 119.914 -0.039 0.000 2.343 123 V HA -0.267 3.872 4.120 0.032 0.000 0.247 123 V C 2.352 178.360 176.094 -0.143 0.000 1.051 123 V CA 1.782 64.017 62.300 -0.109 0.000 1.036 123 V CB -0.729 31.163 31.823 0.115 0.000 0.654 123 V HN 0.304 nan 8.190 nan 0.000 0.451 124 A N -0.448 122.306 122.820 -0.109 0.000 1.940 124 A HA -0.257 4.082 4.320 0.032 0.000 0.219 124 A C 2.186 179.554 177.584 -0.360 0.000 1.176 124 A CA 1.722 53.492 52.037 -0.444 0.000 0.631 124 A CB -0.428 18.141 19.000 -0.719 0.000 0.814 124 A HN 0.554 nan 8.150 nan 0.000 0.446 125 Q N -0.518 119.102 119.800 -0.301 0.000 2.119 125 Q HA -0.095 4.264 4.340 0.032 0.000 0.201 125 Q C 2.213 178.032 176.000 -0.301 0.000 0.972 125 Q CA 1.557 57.203 55.803 -0.261 0.000 0.847 125 Q CB -1.158 27.468 28.738 -0.187 0.000 0.903 125 Q HN 0.638 nan 8.270 nan 0.000 0.433 126 G N 0.501 108.983 108.800 -0.530 0.000 2.421 126 G HA2 -0.163 3.816 3.960 0.032 0.000 0.216 126 G HA3 -0.163 3.816 3.960 0.032 0.000 0.216 126 G C 1.638 176.410 174.900 -0.213 0.000 1.171 126 G CA 0.944 45.663 45.100 -0.635 0.000 0.775 126 G HN 0.264 nan 8.290 nan 0.000 0.543 127 V N 0.893 120.687 119.914 -0.200 0.000 2.358 127 V HA -0.134 4.006 4.120 0.032 0.000 0.246 127 V C 2.668 178.735 176.094 -0.044 0.000 1.047 127 V CA 2.200 64.490 62.300 -0.018 0.000 1.035 127 V CB -0.384 31.527 31.823 0.145 0.000 0.658 127 V HN 0.446 nan 8.190 nan 0.000 0.452 128 K N 0.382 120.702 120.400 -0.133 0.000 2.103 128 K HA -0.271 4.068 4.320 0.032 0.000 0.207 128 K C 2.256 178.761 176.600 -0.159 0.000 1.048 128 K CA 2.042 58.239 56.287 -0.150 0.000 0.930 128 K CB -0.114 32.264 32.500 -0.204 0.000 0.716 128 K HN 0.420 nan 8.250 nan 0.000 0.444 129 K N -0.809 119.457 120.400 -0.223 0.000 2.044 129 K HA -0.106 4.233 4.320 0.032 0.000 0.204 129 K C 1.581 177.917 176.600 -0.439 0.000 1.049 129 K CA 1.267 57.318 56.287 -0.392 0.000 0.945 129 K CB 0.001 32.130 32.500 -0.618 0.000 0.724 129 K HN 0.192 nan 8.250 nan 0.000 0.440 130 Y N -0.520 119.768 120.300 -0.020 0.000 2.503 130 Y HA 0.131 4.690 4.550 0.014 0.000 0.277 130 Y C 0.526 176.437 175.900 0.018 0.000 1.102 130 Y CA -0.455 57.652 58.100 0.013 0.000 1.261 130 Y CB 0.753 39.238 38.460 0.043 0.000 1.096 130 Y HN 0.163 nan 8.280 nan 0.000 0.546 131 C N -1.612 117.769 119.300 0.135 0.000 2.701 131 C HA 0.420 4.900 4.460 0.032 0.000 0.336 131 C C 0.985 176.013 174.990 0.064 0.000 1.123 131 C CA -1.735 57.343 59.018 0.099 0.000 1.326 131 C CB 0.466 28.269 27.740 0.105 0.000 1.833 131 C HN 0.549 nan 8.230 nan 0.000 0.473 132 L N 0.297 121.556 121.223 0.060 0.000 4.542 132 L HA -0.337 4.023 4.340 0.032 0.000 0.485 132 L C 1.569 178.500 176.870 0.101 0.000 0.984 132 L CA 1.383 56.272 54.840 0.082 0.000 0.955 132 L CB -1.315 40.795 42.059 0.085 0.000 1.706 132 L HN 1.075 nan 8.230 nan 0.000 1.160 133 A N -0.384 122.484 122.820 0.079 0.000 2.346 133 A HA 0.396 4.736 4.320 0.032 0.000 0.252 133 A C -0.371 177.210 177.584 -0.005 0.000 1.089 133 A CA -0.214 51.858 52.037 0.058 0.000 0.797 133 A CB 0.261 19.283 19.000 0.038 0.000 1.047 133 A HN 0.145 nan 8.150 nan 0.000 0.494 134 F N 1.733 121.470 119.950 -0.354 0.000 2.410 134 F HA 0.532 5.077 4.527 0.031 0.000 0.349 134 F C -0.381 175.216 175.800 -0.338 0.000 1.117 134 F CA -0.629 57.028 58.000 -0.572 0.000 1.104 134 F CB 1.119 39.235 39.000 -1.473 0.000 1.122 134 F HN 0.246 nan 8.300 nan 0.000 0.483 135 V N 8.003 127.452 119.914 -0.774 0.000 2.417 135 V HA 0.409 4.548 4.120 0.032 0.000 0.291 135 V C -0.085 175.523 176.094 -0.809 0.000 1.024 135 V CA -0.733 61.164 62.300 -0.671 0.000 0.861 135 V CB 1.565 33.028 31.823 -0.600 0.000 0.985 135 V HN 0.595 nan 8.190 nan 0.000 0.436 136 I N 5.146 125.369 120.570 -0.579 0.000 2.382 136 I HA 0.390 4.579 4.170 0.032 0.000 0.285 136 I C -0.363 175.549 176.117 -0.342 0.000 1.007 136 I CA -0.621 60.428 61.300 -0.419 0.000 1.142 136 I CB 1.837 39.701 38.000 -0.227 0.000 1.289 136 I HN 0.293 nan 8.210 nan 0.000 0.453 137 V N 7.167 126.876 119.914 -0.342 0.000 2.607 137 V HA 0.215 4.354 4.120 0.032 0.000 0.289 137 V C 0.722 176.720 176.094 -0.159 0.000 1.053 137 V CA -0.181 61.949 62.300 -0.284 0.000 0.996 137 V CB 1.903 33.548 31.823 -0.297 0.000 0.995 137 V HN 0.601 nan 8.190 nan 0.000 0.476 138 V N 1.560 121.404 119.914 -0.116 0.000 3.473 138 V HA 0.039 4.178 4.120 0.032 0.000 0.253 138 V C 0.987 177.049 176.094 -0.054 0.000 1.340 138 V CA 0.307 62.567 62.300 -0.066 0.000 1.103 138 V CB 0.545 32.341 31.823 -0.045 0.000 0.881 138 V HN 0.945 nan 8.190 nan 0.000 0.451 139 T N 3.038 117.559 114.554 -0.056 0.000 2.891 139 T HA -0.011 4.359 4.350 0.032 0.000 0.296 139 T C 0.185 174.862 174.700 -0.039 0.000 1.025 139 T CA 0.729 62.807 62.100 -0.037 0.000 1.149 139 T CB -0.305 68.550 68.868 -0.022 0.000 1.007 139 T HN 0.483 nan 8.240 nan 0.000 0.528 140 N N 4.222 122.893 118.700 -0.048 0.000 2.508 140 N HA 0.282 5.042 4.740 0.032 0.000 0.285 140 N C -2.563 172.920 175.510 -0.044 0.000 1.144 140 N CA -1.825 51.177 53.050 -0.081 0.000 0.978 140 N CB 0.922 39.324 38.487 -0.141 0.000 1.180 140 N HN 0.378 nan 8.380 nan 0.000 0.484 141 P HA -0.035 nan 4.420 nan 0.000 0.276 141 P C 0.816 178.119 177.300 0.006 0.000 1.264 141 P CA -0.168 62.886 63.100 -0.075 0.000 0.769 141 P CB 0.958 32.691 31.700 0.055 0.000 0.840 142 L N 3.931 125.154 121.223 -0.000 0.000 1.963 142 L HA -0.213 4.147 4.340 0.032 0.000 0.220 142 L C 1.455 178.346 176.870 0.035 0.000 1.076 142 L CA 2.373 57.224 54.840 0.018 0.000 0.772 142 L CB -1.001 41.074 42.059 0.027 0.000 0.892 142 L HN 0.329 nan 8.230 nan 0.000 0.435 143 D N -0.748 119.708 120.400 0.093 0.000 2.149 143 D HA -0.228 4.432 4.640 0.032 0.000 0.198 143 D C 2.232 178.579 176.300 0.079 0.000 0.990 143 D CA 1.572 55.630 54.000 0.096 0.000 0.839 143 D CB -0.409 40.459 40.800 0.113 0.000 0.948 143 D HN 0.537 nan 8.370 nan 0.000 0.460 144 C N 0.640 119.988 119.300 0.080 0.000 2.466 144 C HA -0.062 4.418 4.460 0.032 0.000 0.278 144 C C 2.604 177.613 174.990 0.031 0.000 1.288 144 C CA 0.315 59.374 59.018 0.069 0.000 1.722 144 C CB -0.822 26.964 27.740 0.077 0.000 2.017 144 C HN 0.221 nan 8.230 nan 0.000 0.488 145 M N 0.616 120.223 119.600 0.011 0.000 2.229 145 M HA -0.048 4.451 4.480 0.032 0.000 0.264 145 M C 2.079 178.347 176.300 -0.055 0.000 1.063 145 M CA 1.259 56.556 55.300 -0.005 0.000 1.114 145 M CB -1.285 31.311 32.600 -0.006 0.000 1.387 145 M HN 0.316 nan 8.290 nan 0.000 0.420 146 V N 0.349 120.172 119.914 -0.151 0.000 2.358 146 V HA -0.253 3.886 4.120 0.032 0.000 0.246 146 V C 2.450 178.214 176.094 -0.549 0.000 1.047 146 V CA 1.809 63.878 62.300 -0.385 0.000 1.035 146 V CB -0.823 30.669 31.823 -0.552 0.000 0.658 146 V HN 0.371 nan 8.190 nan 0.000 0.452 147 K N 0.305 120.507 120.400 -0.330 0.000 2.057 147 K HA -0.189 4.151 4.320 0.032 0.000 0.207 147 K C 2.218 178.857 176.600 0.066 0.000 1.049 147 K CA 2.088 58.375 56.287 -0.000 0.000 0.931 147 K CB -1.173 31.477 32.500 0.249 0.000 0.714 147 K HN 0.484 nan 8.250 nan 0.000 0.440 148 C N 0.072 119.389 119.300 0.029 0.000 2.413 148 C HA -0.097 4.382 4.460 0.032 0.000 0.276 148 C C 2.436 177.424 174.990 -0.003 0.000 1.236 148 C CA 0.967 59.999 59.018 0.023 0.000 1.735 148 C CB -1.365 26.389 27.740 0.024 0.000 2.031 148 C HN 0.631 nan 8.230 nan 0.000 0.474 149 F N 0.654 120.539 119.950 -0.109 0.000 2.102 149 F HA -0.101 4.445 4.527 0.031 0.000 0.298 149 F C 2.580 178.328 175.800 -0.088 0.000 1.105 149 F CA 2.347 60.277 58.000 -0.117 0.000 1.239 149 F CB -0.974 37.932 39.000 -0.158 0.000 0.991 149 F HN 0.477 nan 8.300 nan 0.000 0.474 150 H N -0.162 118.883 119.070 -0.041 0.000 2.319 150 H HA -0.191 4.386 4.556 0.034 0.000 0.299 150 H C 2.248 177.507 175.328 -0.116 0.000 1.092 150 H CA 1.814 57.839 56.048 -0.038 0.000 1.302 150 H CB -0.254 29.572 29.762 0.107 0.000 1.373 150 H HN 0.312 nan 8.280 nan 0.000 0.497 151 E N 0.934 121.050 120.200 -0.140 0.000 2.051 151 E HA -0.117 4.252 4.350 0.032 0.000 0.192 151 E C 2.260 178.709 176.600 -0.251 0.000 0.991 151 E CA 1.142 57.426 56.400 -0.193 0.000 0.799 151 E CB -0.255 29.423 29.700 -0.036 0.000 0.748 151 E HN 0.566 nan 8.360 nan 0.000 0.449 152 A N 0.715 123.373 122.820 -0.270 0.000 1.968 152 A HA -0.114 4.226 4.320 0.032 0.000 0.217 152 A C 2.359 179.706 177.584 -0.395 0.000 1.169 152 A CA 1.985 53.844 52.037 -0.296 0.000 0.638 152 A CB -0.497 18.338 19.000 -0.274 0.000 0.812 152 A HN 0.409 nan 8.150 nan 0.000 0.446 153 S N -1.971 113.378 115.700 -0.586 0.000 2.446 153 S HA 0.330 4.819 4.470 0.032 0.000 0.225 153 S C 1.607 175.993 174.600 -0.356 0.000 1.016 153 S CA 1.247 59.101 58.200 -0.576 0.000 0.943 153 S CB -0.385 62.239 63.200 -0.959 0.000 0.786 153 S HN 1.896 nan 8.310 nan 0.000 0.508 154 G N 0.613 109.202 108.800 -0.352 0.000 2.162 154 G HA2 -0.215 3.765 3.960 0.032 0.000 0.260 154 G HA3 -0.215 3.765 3.960 0.032 0.000 0.260 154 G C -0.118 174.667 174.900 -0.192 0.000 0.976 154 G CA 0.342 45.279 45.100 -0.271 0.000 0.655 154 G HN 0.496 nan 8.290 nan 0.000 0.533 155 L N 1.229 122.366 121.223 -0.144 0.000 2.464 155 L HA 0.489 4.849 4.340 0.032 0.000 0.264 155 L C -1.409 175.511 176.870 0.083 0.000 1.199 155 L CA -1.488 53.356 54.840 0.006 0.000 0.818 155 L CB 0.093 42.214 42.059 0.102 0.000 1.102 155 L HN -0.080 nan 8.230 nan 0.000 0.473 156 P HA 0.025 nan 4.420 nan 0.000 0.267 156 P C -0.092 177.312 177.300 0.173 0.000 1.200 156 P CA -0.241 62.929 63.100 0.117 0.000 0.772 156 P CB 0.322 32.080 31.700 0.097 0.000 0.855 157 K N 2.956 123.423 120.400 0.112 0.000 2.209 157 K HA -0.187 4.153 4.320 0.032 0.000 0.204 157 K C 1.060 177.695 176.600 0.057 0.000 1.048 157 K CA 1.599 57.852 56.287 -0.057 0.000 0.940 157 K CB -0.571 31.772 32.500 -0.260 0.000 0.729 157 K HN 0.364 nan 8.250 nan 0.000 0.451 158 N N 0.501 119.268 118.700 0.111 0.000 2.515 158 N HA -0.091 4.668 4.740 0.032 0.000 0.185 158 N C 0.863 176.527 175.510 0.257 0.000 1.109 158 N CA 0.645 53.796 53.050 0.169 0.000 0.903 158 N CB 0.043 38.622 38.487 0.153 0.000 0.969 158 N HN 0.268 nan 8.380 nan 0.000 0.450 159 M N 0.712 120.433 119.600 0.203 0.000 2.404 159 M HA 0.285 4.785 4.480 0.032 0.000 0.271 159 M C -0.402 175.842 176.300 -0.092 0.000 1.128 159 M CA -0.157 55.256 55.300 0.188 0.000 0.982 159 M CB 0.685 33.377 32.600 0.154 0.000 1.445 159 M HN -0.168 nan 8.290 nan 0.000 0.495 160 V N 0.801 120.701 119.914 -0.023 0.000 2.577 160 V HA 0.621 4.760 4.120 0.032 0.000 0.303 160 V C -0.269 175.810 176.094 -0.025 0.000 1.042 160 V CA -0.965 61.278 62.300 -0.096 0.000 0.872 160 V CB 2.326 34.242 31.823 0.156 0.000 0.998 160 V HN 0.553 nan 8.190 nan 0.000 0.423 161 C N 1.872 121.036 119.300 -0.227 0.000 3.320 161 C HA 1.011 5.491 4.460 0.032 0.000 0.335 161 C C 0.075 174.970 174.990 -0.158 0.000 1.430 161 C CA -0.318 58.666 59.018 -0.055 0.000 1.271 161 C CB 1.378 29.129 27.740 0.018 0.000 1.609 161 C HN 1.212 nan 8.230 nan 0.000 0.457 162 G N 1.068 109.837 108.800 -0.051 0.000 2.566 162 G HA2 0.616 4.595 3.960 0.032 0.000 0.311 162 G HA3 0.616 4.595 3.960 0.032 0.000 0.311 162 G C -0.931 173.959 174.900 -0.016 0.000 1.322 162 G CA -0.424 44.633 45.100 -0.072 0.000 0.969 162 G HN 0.957 nan 8.290 nan 0.000 0.490 163 M N 2.638 122.221 119.600 -0.027 0.000 2.108 163 M HA 0.619 5.119 4.480 0.032 0.000 0.354 163 M C 0.231 176.540 176.300 0.016 0.000 1.229 163 M CA -0.433 54.870 55.300 0.006 0.000 1.081 163 M CB 0.805 33.407 32.600 0.002 0.000 1.606 163 M HN 0.725 nan 8.290 nan 0.000 0.467 164 A N 4.702 127.542 122.820 0.033 0.000 1.554 164 A HA 0.138 4.477 4.320 0.032 0.000 0.198 164 A C 1.249 178.859 177.584 0.044 0.000 1.649 164 A CA 0.140 52.201 52.037 0.040 0.000 1.362 164 A CB 0.022 19.055 19.000 0.055 0.000 1.254 164 A HN 0.775 nan 8.150 nan 0.000 0.492 165 N N 0.568 119.297 118.700 0.049 0.000 2.272 165 N HA -0.111 4.649 4.740 0.032 0.000 0.185 165 N C 1.469 177.007 175.510 0.047 0.000 1.014 165 N CA 1.302 54.381 53.050 0.048 0.000 0.870 165 N CB -0.032 38.485 38.487 0.049 0.000 0.975 165 N HN 0.267 nan 8.380 nan 0.000 0.433 166 V N 1.130 121.070 119.914 0.044 0.000 2.358 166 V HA -0.180 3.959 4.120 0.032 0.000 0.246 166 V C 2.138 178.250 176.094 0.031 0.000 1.047 166 V CA 1.183 63.507 62.300 0.040 0.000 1.035 166 V CB -0.391 31.458 31.823 0.043 0.000 0.658 166 V HN 0.304 nan 8.190 nan 0.000 0.452 167 L N 0.347 121.588 121.223 0.029 0.000 2.027 167 L HA -0.145 4.214 4.340 0.032 0.000 0.206 167 L C 2.151 179.027 176.870 0.011 0.000 1.074 167 L CA 2.079 56.930 54.840 0.018 0.000 0.745 167 L CB -0.944 41.129 42.059 0.023 0.000 0.898 167 L HN 0.309 nan 8.230 nan 0.000 0.433 168 D N -0.619 119.795 120.400 0.024 0.000 2.123 168 D HA -0.164 4.496 4.640 0.032 0.000 0.196 168 D C 2.189 178.513 176.300 0.039 0.000 0.992 168 D CA 1.715 55.728 54.000 0.022 0.000 0.833 168 D CB -0.165 40.649 40.800 0.023 0.000 0.954 168 D HN 0.390 nan 8.370 nan 0.000 0.455 169 S N 0.676 116.417 115.700 0.068 0.000 2.402 169 S HA -0.078 4.412 4.470 0.032 0.000 0.229 169 S C 2.129 176.761 174.600 0.053 0.000 1.021 169 S CA 0.885 59.160 58.200 0.124 0.000 0.974 169 S CB -0.115 63.144 63.200 0.099 0.000 0.800 169 S HN 0.365 nan 8.310 nan 0.000 0.484 170 A N 2.120 124.936 122.820 -0.007 0.000 1.902 170 A HA -0.131 4.209 4.320 0.032 0.000 0.217 170 A C 2.180 179.666 177.584 -0.163 0.000 1.181 170 A CA 1.397 53.397 52.037 -0.061 0.000 0.623 170 A CB -0.437 18.536 19.000 -0.045 0.000 0.818 170 A HN 0.420 nan 8.150 nan 0.000 0.443 171 R N -1.888 118.486 120.500 -0.210 0.000 2.066 171 R HA -0.066 4.293 4.340 0.032 0.000 0.232 171 R C 2.020 177.899 176.300 -0.701 0.000 1.131 171 R CA 1.441 57.206 56.100 -0.559 0.000 0.955 171 R CB -0.560 29.531 30.300 -0.349 0.000 0.851 171 R HN 0.499 nan 8.270 nan 0.000 0.432 172 F N 2.059 121.796 119.950 -0.355 0.000 2.091 172 F HA -0.194 4.353 4.527 0.032 0.000 0.299 172 F C 2.024 177.740 175.800 -0.140 0.000 1.103 172 F CA 1.595 59.514 58.000 -0.135 0.000 1.228 172 F CB -0.299 38.684 39.000 -0.029 0.000 0.984 172 F HN -0.129 nan 8.300 nan 0.000 0.477 173 R N -0.617 119.830 120.500 -0.088 0.000 2.075 173 R HA -0.162 4.197 4.340 0.032 0.000 0.232 173 R C 2.308 178.521 176.300 -0.145 0.000 1.126 173 R CA 1.406 57.406 56.100 -0.167 0.000 0.963 173 R CB -0.404 29.822 30.300 -0.123 0.000 0.858 173 R HN 0.068 nan 8.270 nan 0.000 0.435 174 R N 0.760 121.136 120.500 -0.207 0.000 2.081 174 R HA -0.080 4.279 4.340 0.032 0.000 0.235 174 R C 1.806 178.117 176.300 0.018 0.000 1.131 174 R CA 1.689 57.700 56.100 -0.147 0.000 0.960 174 R CB -0.623 29.539 30.300 -0.230 0.000 0.856 174 R HN 0.229 nan 8.270 nan 0.000 0.436 175 F N -0.465 119.508 119.950 0.038 0.000 2.171 175 F HA -0.117 4.430 4.527 0.033 0.000 0.300 175 F C 2.117 177.922 175.800 0.007 0.000 1.090 175 F CA 0.570 58.596 58.000 0.043 0.000 1.293 175 F CB -0.202 38.856 39.000 0.096 0.000 1.013 175 F HN -0.012 nan 8.300 nan 0.000 0.486 176 I N 0.171 120.821 120.570 0.134 0.000 2.286 176 I HA -0.237 3.952 4.170 0.032 0.000 0.245 176 I C 2.721 178.820 176.117 -0.031 0.000 1.104 176 I CA 0.972 62.270 61.300 -0.004 0.000 1.397 176 I CB -0.632 37.268 38.000 -0.168 0.000 1.072 176 I HN 0.067 nan 8.210 nan 0.000 0.417 177 A N 0.618 123.416 122.820 -0.037 0.000 1.902 177 A HA -0.244 4.095 4.320 0.032 0.000 0.217 177 A C 1.944 179.529 177.584 0.000 0.000 1.181 177 A CA 2.081 54.094 52.037 -0.040 0.000 0.623 177 A CB -0.589 18.386 19.000 -0.043 0.000 0.818 177 A HN 0.333 nan 8.150 nan 0.000 0.443 178 D N -0.974 119.452 120.400 0.044 0.000 2.117 178 D HA -0.159 4.500 4.640 0.032 0.000 0.197 178 D C 2.095 178.420 176.300 0.041 0.000 0.987 178 D CA 1.804 55.837 54.000 0.055 0.000 0.829 178 D CB -0.334 40.526 40.800 0.099 0.000 0.961 178 D HN 0.566 nan 8.370 nan 0.000 0.460 179 Q N 0.364 120.191 119.800 0.044 0.000 2.079 179 Q HA -0.000 4.359 4.340 0.032 0.000 0.200 179 Q C 1.912 177.926 176.000 0.024 0.000 0.974 179 Q CA 1.084 56.907 55.803 0.034 0.000 0.840 179 Q CB -0.245 28.516 28.738 0.039 0.000 0.898 179 Q HN 0.289 nan 8.270 nan 0.000 0.430 180 L N 0.215 121.438 121.223 -0.000 0.000 2.558 180 L HA 0.146 4.506 4.340 0.032 0.000 0.225 180 L C -0.170 176.710 176.870 0.016 0.000 1.128 180 L CA 0.279 55.120 54.840 0.001 0.000 0.868 180 L CB -0.220 41.785 42.059 -0.090 0.000 1.006 180 L HN 0.262 nan 8.230 nan 0.000 0.454 181 E N 0.900 121.107 120.200 0.011 0.000 2.271 181 E HA -0.195 4.174 4.350 0.032 0.000 0.223 181 E C -0.401 176.203 176.600 0.007 0.000 1.223 181 E CA 0.303 56.712 56.400 0.014 0.000 0.704 181 E CB -1.459 28.256 29.700 0.025 0.000 1.194 181 E HN 0.450 nan 8.360 nan 0.000 0.375 182 I N 0.103 120.664 120.570 -0.014 0.000 2.769 182 I HA 0.193 4.382 4.170 0.032 0.000 0.298 182 I C 0.529 176.627 176.117 -0.032 0.000 1.128 182 I CA -0.913 60.373 61.300 -0.024 0.000 1.031 182 I CB 2.020 39.988 38.000 -0.053 0.000 1.235 182 I HN 0.053 nan 8.210 nan 0.000 0.423 183 S N 5.952 121.636 115.700 -0.026 0.000 2.563 183 S HA 0.164 4.653 4.470 0.032 0.000 0.284 183 S C -1.361 173.212 174.600 -0.044 0.000 1.331 183 S CA -0.764 57.419 58.200 -0.029 0.000 1.047 183 S CB 0.712 63.898 63.200 -0.022 0.000 0.859 183 S HN 0.478 nan 8.310 nan 0.000 0.514 184 P HA -0.078 nan 4.420 nan 0.000 0.226 184 P C 1.249 178.515 177.300 -0.057 0.000 1.153 184 P CA 0.537 63.600 63.100 -0.061 0.000 0.777 184 P CB 0.051 31.715 31.700 -0.059 0.000 0.794 185 R N 1.597 122.072 120.500 -0.042 0.000 2.105 185 R HA -0.126 4.234 4.340 0.032 0.000 0.239 185 R C 1.258 177.534 176.300 -0.041 0.000 1.135 185 R CA 1.805 57.884 56.100 -0.035 0.000 0.967 185 R CB -1.389 28.895 30.300 -0.025 0.000 0.861 185 R HN 0.028 nan 8.270 nan 0.000 0.442 186 D N -0.282 120.089 120.400 -0.048 0.000 2.342 186 D HA 0.091 4.751 4.640 0.032 0.000 0.221 186 D C -0.320 175.928 176.300 -0.087 0.000 1.101 186 D CA 0.133 54.100 54.000 -0.054 0.000 0.837 186 D CB 0.298 41.074 40.800 -0.041 0.000 0.938 186 D HN 0.129 nan 8.370 nan 0.000 0.508 187 I N 1.551 122.060 120.570 -0.101 0.000 2.355 187 I HA 0.186 4.376 4.170 0.032 0.000 0.288 187 I C -0.050 175.992 176.117 -0.125 0.000 0.999 187 I CA -0.707 60.507 61.300 -0.144 0.000 1.163 187 I CB 1.360 39.259 38.000 -0.168 0.000 1.316 187 I HN -0.310 nan 8.210 nan 0.000 0.454 188 Q N 5.004 124.732 119.800 -0.120 0.000 2.368 188 Q HA 0.736 5.096 4.340 0.032 0.000 0.256 188 Q C -0.451 175.475 176.000 -0.123 0.000 0.980 188 Q CA -0.195 55.557 55.803 -0.086 0.000 0.887 188 Q CB 1.972 30.683 28.738 -0.044 0.000 1.221 188 Q HN 0.718 nan 8.270 nan 0.000 0.458 189 A N 2.259 124.999 122.820 -0.133 0.000 2.427 189 A HA 0.820 5.159 4.320 0.032 0.000 0.298 189 A C -0.791 176.834 177.584 0.068 0.000 1.036 189 A CA -0.641 51.276 52.037 -0.199 0.000 0.701 189 A CB 1.459 20.039 19.000 -0.700 0.000 1.250 189 A HN 0.509 nan 8.150 nan 0.000 0.412 190 T N 1.379 116.069 114.554 0.226 0.000 2.861 190 T HA 0.599 4.968 4.350 0.032 0.000 0.287 190 T C -0.662 174.209 174.700 0.284 0.000 1.003 190 T CA -0.440 61.789 62.100 0.216 0.000 0.977 190 T CB 1.591 70.514 68.868 0.092 0.000 0.996 190 T HN 0.545 nan 8.240 nan 0.000 0.448 191 V N 4.525 124.540 119.914 0.169 0.000 2.459 191 V HA 0.668 4.808 4.120 0.032 0.000 0.295 191 V C 0.050 176.173 176.094 0.048 0.000 1.029 191 V CA -0.787 61.554 62.300 0.069 0.000 0.874 191 V CB 1.189 33.021 31.823 0.015 0.000 0.985 191 V HN 0.853 nan 8.190 nan 0.000 0.438 192 I N 1.339 121.931 120.570 0.037 0.000 3.294 192 I HA 1.085 5.275 4.170 0.032 0.000 0.311 192 I C 0.444 176.621 176.117 0.100 0.000 1.111 192 I CA -0.384 60.936 61.300 0.032 0.000 0.976 192 I CB 2.115 40.075 38.000 -0.068 0.000 1.260 192 I HN 0.948 nan 8.210 nan 0.000 0.474 193 G N 0.952 109.849 108.800 0.162 0.000 2.545 193 G HA2 -0.086 3.894 3.960 0.032 0.000 0.216 193 G HA3 -0.086 3.894 3.960 0.032 0.000 0.216 193 G C -0.316 174.618 174.900 0.056 0.000 1.314 193 G CA -0.032 45.156 45.100 0.147 0.000 0.906 193 G HN 1.009 nan 8.290 nan 0.000 0.563 194 T N -0.388 114.167 114.554 0.001 0.000 2.893 194 T HA 0.624 4.993 4.350 0.032 0.000 0.281 194 T C 0.885 175.585 174.700 -0.001 0.000 1.027 194 T CA 0.598 62.691 62.100 -0.010 0.000 0.953 194 T CB 0.276 69.082 68.868 -0.103 0.000 1.434 194 T HN 1.100 nan 8.240 nan 0.000 0.597 195 H N -0.686 118.401 119.070 0.028 0.000 2.534 195 H HA 0.556 5.132 4.556 0.032 0.000 0.364 195 H C 0.736 176.070 175.328 0.010 0.000 1.328 195 H CA 0.005 56.064 56.048 0.019 0.000 1.415 195 H CB -0.166 29.604 29.762 0.014 0.000 1.573 195 H HN 1.056 nan 8.280 nan 0.000 0.601 196 G N 0.596 109.478 108.800 0.136 0.000 2.642 196 G HA2 -0.287 3.692 3.960 0.032 0.000 0.231 196 G HA3 -0.287 3.692 3.960 0.032 0.000 0.231 196 G C 0.117 174.989 174.900 -0.045 0.000 1.338 196 G CA 0.262 45.380 45.100 0.031 0.000 0.883 196 G HN 0.678 nan 8.290 nan 0.000 0.570 197 D N -0.122 120.201 120.400 -0.128 0.000 2.371 197 D HA 0.017 4.677 4.640 0.032 0.000 0.221 197 D C 1.663 177.909 176.300 -0.090 0.000 0.986 197 D CA 1.095 55.016 54.000 -0.132 0.000 0.899 197 D CB -0.156 40.538 40.800 -0.177 0.000 0.902 197 D HN 0.643 nan 8.370 nan 0.000 0.530 198 H N -0.223 118.811 119.070 -0.060 0.000 2.539 198 H HA 0.133 4.708 4.556 0.032 0.000 0.269 198 H C 1.145 176.442 175.328 -0.052 0.000 0.980 198 H CA -0.545 55.464 56.048 -0.065 0.000 1.152 198 H CB 0.232 29.933 29.762 -0.102 0.000 1.407 198 H HN 0.179 nan 8.280 nan 0.000 0.564 199 M N 0.488 120.121 119.600 0.054 0.000 2.250 199 M HA 0.065 4.565 4.480 0.032 0.000 0.325 199 M C -0.595 175.724 176.300 0.033 0.000 1.084 199 M CA 0.069 55.390 55.300 0.035 0.000 1.161 199 M CB 0.892 33.501 32.600 0.015 0.000 1.481 199 M HN 0.019 nan 8.290 nan 0.000 0.449 200 L N 4.160 125.407 121.223 0.040 0.000 2.384 200 L HA 0.602 4.961 4.340 0.032 0.000 0.261 200 L C -2.695 174.163 176.870 -0.020 0.000 1.024 200 L CA -2.000 52.862 54.840 0.036 0.000 0.899 200 L CB 1.087 43.218 42.059 0.121 0.000 1.243 200 L HN 0.490 nan 8.230 nan 0.000 0.449 201 P HA 0.196 nan 4.420 nan 0.000 0.275 201 P C -0.540 176.750 177.300 -0.016 0.000 1.276 201 P CA 0.116 62.988 63.100 -0.380 0.000 0.782 201 P CB 0.477 31.588 31.700 -0.983 0.000 0.851 202 L N 2.859 124.225 121.223 0.239 0.000 2.415 202 L HA 0.136 4.495 4.340 0.032 0.000 0.269 202 L C 1.716 178.821 176.870 0.392 0.000 1.244 202 L CA -0.195 54.833 54.840 0.313 0.000 1.113 202 L CB -0.323 41.952 42.059 0.360 0.000 1.352 202 L HN 0.420 nan 8.230 nan 0.000 0.433 203 A N 2.731 125.748 122.820 0.328 0.000 1.948 203 A HA -0.230 4.109 4.320 0.032 0.000 0.220 203 A C 2.424 180.087 177.584 0.132 0.000 1.177 203 A CA 1.683 53.896 52.037 0.294 0.000 0.636 203 A CB -0.370 18.758 19.000 0.212 0.000 0.815 203 A HN 0.766 nan 8.150 nan 0.000 0.449 204 R N -2.188 118.339 120.500 0.045 0.000 2.189 204 R HA -0.106 4.254 4.340 0.032 0.000 0.223 204 R C 0.706 176.892 176.300 -0.190 0.000 1.092 204 R CA 1.210 57.240 56.100 -0.118 0.000 0.989 204 R CB -0.216 29.930 30.300 -0.256 0.000 0.876 204 R HN 0.578 nan 8.270 nan 0.000 0.457 205 Y N -0.347 119.985 120.300 0.054 0.000 2.493 205 Y HA 0.193 4.763 4.550 0.033 0.000 0.275 205 Y C -0.021 175.876 175.900 -0.006 0.000 1.183 205 Y CA -0.388 57.729 58.100 0.028 0.000 1.258 205 Y CB 0.703 39.186 38.460 0.037 0.000 1.108 205 Y HN -0.213 nan 8.280 nan 0.000 0.521 206 V N 1.825 121.784 119.914 0.074 0.000 2.508 206 V HA 0.223 4.363 4.120 0.032 0.000 0.281 206 V C 0.450 176.508 176.094 -0.061 0.000 1.041 206 V CA -0.022 62.238 62.300 -0.066 0.000 1.016 206 V CB 0.596 32.302 31.823 -0.195 0.000 0.984 206 V HN 0.397 nan 8.190 nan 0.000 0.478 207 T N 1.638 116.143 114.554 -0.082 0.000 2.906 207 T HA 0.642 5.012 4.350 0.032 0.000 0.295 207 T C 0.138 174.750 174.700 -0.147 0.000 1.075 207 T CA -0.631 61.425 62.100 -0.074 0.000 1.005 207 T CB 1.969 70.834 68.868 -0.004 0.000 1.136 207 T HN 0.062 nan 8.240 nan 0.000 0.498 208 V N 0.510 120.326 119.914 -0.163 0.000 3.307 208 V HA 0.236 4.376 4.120 0.032 0.000 0.244 208 V C -1.290 174.778 176.094 -0.044 0.000 1.196 208 V CA -0.085 62.091 62.300 -0.207 0.000 1.132 208 V CB -0.873 30.655 31.823 -0.490 0.000 0.875 208 V HN 0.705 nan 8.190 nan 0.000 0.468 209 P HA 0.056 nan 4.420 nan 0.000 0.330 209 P C 0.980 178.382 177.300 0.170 0.000 1.377 209 P CA 0.175 63.334 63.100 0.098 0.000 0.793 209 P CB -0.065 31.672 31.700 0.061 0.000 1.813 210 R N -0.959 119.605 120.500 0.106 0.000 4.186 210 R HA -0.387 3.973 4.340 0.032 0.000 0.374 210 R C 1.190 177.545 176.300 0.092 0.000 0.854 210 R CA 2.606 58.755 56.100 0.081 0.000 1.831 210 R CB -2.229 28.093 30.300 0.037 0.000 2.380 210 R HN 0.428 nan 8.270 nan 0.000 0.491 211 E N -0.071 120.200 120.200 0.118 0.000 2.106 211 E HA -0.088 4.282 4.350 0.032 0.000 0.192 211 E C 1.675 178.256 176.600 -0.031 0.000 0.984 211 E CA 1.624 58.039 56.400 0.024 0.000 0.806 211 E CB -0.206 29.480 29.700 -0.023 0.000 0.750 211 E HN 0.444 nan 8.360 nan 0.000 0.458 212 F N 0.773 120.719 119.950 -0.006 0.000 2.206 212 F HA -0.083 4.463 4.527 0.033 0.000 0.298 212 F C 2.153 177.953 175.800 -0.001 0.000 1.090 212 F CA 0.757 58.754 58.000 -0.004 0.000 1.323 212 F CB -0.226 38.770 39.000 -0.006 0.000 1.028 212 F HN -0.031 nan 8.300 nan 0.000 0.492 213 I N -0.188 120.489 120.570 0.178 0.000 2.179 213 I HA -0.302 3.887 4.170 0.032 0.000 0.242 213 I C 2.417 178.566 176.117 0.053 0.000 1.088 213 I CA 1.357 62.717 61.300 0.100 0.000 1.357 213 I CB -0.474 37.575 38.000 0.081 0.000 1.051 213 I HN 0.043 nan 8.210 nan 0.000 0.409 214 K N 0.863 121.283 120.400 0.033 0.000 2.113 214 K HA -0.174 4.165 4.320 0.032 0.000 0.208 214 K C 1.657 178.250 176.600 -0.012 0.000 1.047 214 K CA 1.169 57.459 56.287 0.004 0.000 0.928 214 K CB 0.020 32.513 32.500 -0.011 0.000 0.716 214 K HN 0.203 nan 8.250 nan 0.000 0.446 215 K N 0.428 120.810 120.400 -0.031 0.000 2.505 215 K HA 0.053 4.392 4.320 0.032 0.000 0.192 215 K C 0.784 177.378 176.600 -0.009 0.000 1.025 215 K CA 0.583 56.841 56.287 -0.048 0.000 1.086 215 K CB 0.210 32.640 32.500 -0.118 0.000 0.840 215 K HN 0.354 nan 8.250 nan 0.000 0.514 219 M N 1.658 121.316 119.600 0.097 0.000 2.373 219 M HA 0.227 4.727 4.480 0.032 0.000 0.290 219 M C -1.280 175.058 176.300 0.063 0.000 1.143 219 M CA -0.263 55.081 55.300 0.073 0.000 0.949 219 M CB 2.115 34.758 32.600 0.072 0.000 1.756 219 M HN 0.109 nan 8.290 nan 0.000 0.494 220 T N -0.479 114.105 114.554 0.049 0.000 2.902 220 T HA 0.413 4.783 4.350 0.032 0.000 0.280 220 T C 0.701 175.428 174.700 0.046 0.000 0.992 220 T CA -0.623 61.502 62.100 0.042 0.000 1.015 220 T CB 1.252 70.140 68.868 0.032 0.000 1.044 220 T HN 0.698 nan 8.240 nan 0.000 0.520 221 E N 0.717 120.942 120.200 0.041 0.000 2.110 221 E HA -0.098 4.271 4.350 0.032 0.000 0.193 221 E C 2.376 179.002 176.600 0.043 0.000 0.988 221 E CA 1.427 57.853 56.400 0.044 0.000 0.804 221 E CB -0.797 28.925 29.700 0.036 0.000 0.745 221 E HN 0.829 nan 8.360 nan 0.000 0.458 222 A N 1.510 124.351 122.820 0.034 0.000 1.902 222 A HA -0.143 4.197 4.320 0.032 0.000 0.217 222 A C 1.679 179.282 177.584 0.032 0.000 1.181 222 A CA 1.108 53.163 52.037 0.029 0.000 0.623 222 A CB -0.219 18.794 19.000 0.021 0.000 0.818 222 A HN 0.086 nan 8.150 nan 0.000 0.443 226 A N 0.295 123.162 122.820 0.079 0.000 1.902 226 A HA -0.190 4.149 4.320 0.032 0.000 0.217 226 A C 2.018 179.631 177.584 0.049 0.000 1.181 226 A CA 2.005 54.080 52.037 0.062 0.000 0.623 226 A CB -0.639 18.386 19.000 0.042 0.000 0.818 226 A HN 0.655 nan 8.150 nan 0.000 0.443 227 E N -0.079 120.143 120.200 0.037 0.000 2.077 227 E HA -0.185 4.184 4.350 0.032 0.000 0.193 227 E C 1.880 178.487 176.600 0.010 0.000 0.989 227 E CA 1.359 57.764 56.400 0.007 0.000 0.800 227 E CB -0.221 29.474 29.700 -0.009 0.000 0.746 227 E HN 0.672 nan 8.360 nan 0.000 0.452 228 I N 0.541 121.154 120.570 0.072 0.000 2.315 228 I HA -0.229 3.961 4.170 0.032 0.000 0.248 228 I C 2.421 178.662 176.117 0.206 0.000 1.117 228 I CA 0.530 61.929 61.300 0.165 0.000 1.404 228 I CB -0.070 38.104 38.000 0.291 0.000 1.071 228 I HN 0.063 nan 8.210 nan 0.000 0.419 229 V N 0.831 120.828 119.914 0.138 0.000 2.295 229 V HA -0.288 3.851 4.120 0.032 0.000 0.246 229 V C 2.516 178.590 176.094 -0.032 0.000 1.049 229 V CA 2.213 64.500 62.300 -0.023 0.000 1.024 229 V CB -0.557 31.262 31.823 -0.006 0.000 0.648 229 V HN 0.432 nan 8.190 nan 0.000 0.447 230 E N 0.607 120.808 120.200 0.002 0.000 2.072 230 E HA -0.234 4.135 4.350 0.032 0.000 0.191 230 E C 2.325 178.926 176.600 0.001 0.000 0.985 230 E CA 1.507 57.903 56.400 -0.007 0.000 0.801 230 E CB -0.335 29.360 29.700 -0.009 0.000 0.750 230 E HN 0.450 nan 8.360 nan 0.000 0.452 231 R N -0.653 119.844 120.500 -0.005 0.000 2.120 231 R HA -0.092 4.268 4.340 0.032 0.000 0.234 231 R C 1.938 178.341 176.300 0.172 0.000 1.123 231 R CA 1.807 57.889 56.100 -0.031 0.000 0.975 231 R CB -0.347 29.775 30.300 -0.297 0.000 0.866 231 R HN 0.202 nan 8.270 nan 0.000 0.446 232 T N 0.752 115.455 114.554 0.249 0.000 2.746 232 T HA -0.106 4.263 4.350 0.032 0.000 0.267 232 T C 1.498 176.253 174.700 0.091 0.000 1.039 232 T CA 1.493 63.736 62.100 0.238 0.000 1.142 232 T CB -0.014 68.853 68.868 -0.002 0.000 0.866 232 T HN 0.350 nan 8.240 nan 0.000 0.444 233 K N 0.686 121.102 120.400 0.027 0.000 2.057 233 K HA 0.003 4.342 4.320 0.032 0.000 0.206 233 K C 2.093 178.713 176.600 0.033 0.000 1.050 233 K CA 0.799 57.092 56.287 0.011 0.000 0.935 233 K CB 0.054 32.546 32.500 -0.014 0.000 0.715 233 K HN 0.083 nan 8.250 nan 0.000 0.439 234 K N 0.316 120.741 120.400 0.041 0.000 2.426 234 K HA 0.148 4.487 4.320 0.032 0.000 0.193 234 K C 1.787 178.424 176.600 0.062 0.000 1.028 234 K CA 0.370 56.679 56.287 0.036 0.000 1.047 234 K CB 0.356 32.864 32.500 0.014 0.000 0.821 234 K HN 0.093 nan 8.250 nan 0.000 0.513 235 A N 1.398 124.285 122.820 0.112 0.000 1.892 235 A HA -0.142 4.197 4.320 0.032 0.000 0.218 235 A C 2.404 180.046 177.584 0.097 0.000 1.188 235 A CA 2.245 54.374 52.037 0.153 0.000 0.631 235 A CB -1.129 18.022 19.000 0.252 0.000 0.822 235 A HN 0.356 nan 8.150 nan 0.000 0.447 236 G N -0.933 107.910 108.800 0.071 0.000 2.418 236 G HA2 0.037 4.016 3.960 0.032 0.000 0.217 236 G HA3 0.037 4.016 3.960 0.032 0.000 0.217 236 G C 1.518 176.441 174.900 0.038 0.000 1.158 236 G CA 1.260 46.389 45.100 0.048 0.000 0.771 236 G HN 0.765 nan 8.290 nan 0.000 0.545 237 G N 0.228 109.050 108.800 0.035 0.000 2.422 237 G HA2 -0.098 3.882 3.960 0.032 0.000 0.218 237 G HA3 -0.098 3.882 3.960 0.032 0.000 0.218 237 G C 1.646 176.560 174.900 0.025 0.000 1.140 237 G CA 0.944 46.058 45.100 0.025 0.000 0.775 237 G HN 0.330 nan 8.290 nan 0.000 0.545 238 E N 0.444 120.664 120.200 0.033 0.000 2.077 238 E HA -0.050 4.320 4.350 0.032 0.000 0.193 238 E C 2.588 179.206 176.600 0.031 0.000 0.989 238 E CA 0.478 56.896 56.400 0.029 0.000 0.800 238 E CB -0.185 29.536 29.700 0.035 0.000 0.746 238 E HN 0.513 nan 8.360 nan 0.000 0.452 239 I N 0.206 120.799 120.570 0.038 0.000 2.252 239 I HA -0.233 3.956 4.170 0.032 0.000 0.245 239 I C 2.404 178.537 176.117 0.027 0.000 1.102 239 I CA 0.525 61.845 61.300 0.032 0.000 1.385 239 I CB -0.168 37.850 38.000 0.030 0.000 1.064 239 I HN -0.064 nan 8.210 nan 0.000 0.414 240 V N 0.682 120.611 119.914 0.026 0.000 2.287 240 V HA -0.278 3.861 4.120 0.032 0.000 0.248 240 V C 1.873 177.978 176.094 0.018 0.000 1.053 240 V CA 1.412 63.725 62.300 0.022 0.000 1.027 240 V CB -0.674 31.158 31.823 0.015 0.000 0.646 240 V HN 0.410 nan 8.190 nan 0.000 0.447 241 R N 0.654 121.164 120.500 0.016 0.000 4.330 241 R HA -0.004 4.355 4.340 0.032 0.000 0.161 241 R C 1.087 177.396 176.300 0.015 0.000 1.942 241 R CA 0.601 56.708 56.100 0.013 0.000 1.438 241 R CB -0.645 29.661 30.300 0.010 0.000 1.348 241 R HN 0.514 nan 8.270 nan 0.000 0.793 242 G N 0.428 109.242 108.800 0.023 0.000 2.649 242 G HA2 -0.027 3.952 3.960 0.032 0.000 0.199 242 G HA3 -0.027 3.952 3.960 0.032 0.000 0.199 242 G C -0.119 174.788 174.900 0.011 0.000 1.085 242 G CA -0.009 45.099 45.100 0.015 0.000 0.804 242 G HN 0.478 nan 8.290 nan 0.000 0.671 243 Q N -0.400 119.410 119.800 0.017 0.000 2.309 243 Q HA 0.490 4.850 4.340 0.032 0.000 0.273 243 Q C 0.148 176.159 176.000 0.020 0.000 1.040 243 Q CA 0.042 55.850 55.803 0.008 0.000 0.834 243 Q CB 2.012 30.751 28.738 0.001 0.000 1.345 243 Q HN 0.861 nan 8.270 nan 0.000 0.414 244 G N 1.750 110.554 108.800 0.007 0.000 2.642 244 G HA2 -0.154 3.826 3.960 0.032 0.000 0.231 244 G HA3 -0.154 3.826 3.960 0.032 0.000 0.231 244 G C -0.574 174.351 174.900 0.041 0.000 1.338 244 G CA -0.129 44.980 45.100 0.016 0.000 0.883 244 G HN 1.484 nan 8.290 nan 0.000 0.570 245 S N -1.401 114.345 115.700 0.075 0.000 2.705 245 S HA 0.938 5.427 4.470 0.032 0.000 0.280 245 S C 0.268 174.944 174.600 0.127 0.000 1.174 245 S CA 0.549 58.793 58.200 0.073 0.000 0.823 245 S CB 1.213 64.435 63.200 0.038 0.000 1.162 245 S HN 2.606 nan 8.310 nan 0.000 0.487 246 A N 0.366 123.216 122.820 0.050 0.000 2.555 246 A HA 0.493 4.833 4.320 0.032 0.000 0.233 246 A C 0.199 177.812 177.584 0.049 0.000 1.060 246 A CA 0.587 52.607 52.037 -0.029 0.000 0.759 246 A CB -0.756 18.231 19.000 -0.023 0.000 0.995 246 A HN 1.709 nan 8.150 nan 0.000 0.506 247 Y N -2.228 117.996 120.300 -0.127 0.000 2.450 247 Y HA 0.204 4.773 4.550 0.033 0.000 0.279 247 Y C 1.476 177.288 175.900 -0.145 0.000 1.106 247 Y CA -0.128 57.864 58.100 -0.179 0.000 1.143 247 Y CB -0.416 37.872 38.460 -0.287 0.000 1.328 247 Y HN 0.504 nan 8.280 nan 0.000 0.553 248 Y N 1.647 121.863 120.300 -0.141 0.000 2.133 248 Y HA -0.064 4.505 4.550 0.033 0.000 0.287 248 Y C 2.796 178.696 175.900 0.001 0.000 1.134 248 Y CA 1.619 59.697 58.100 -0.036 0.000 1.133 248 Y CB -0.337 38.047 38.460 -0.126 0.000 0.987 248 Y HN 0.274 nan 8.280 nan 0.000 0.502 249 A N -0.069 122.826 122.820 0.124 0.000 1.929 249 A HA -0.055 4.285 4.320 0.032 0.000 0.216 249 A C -0.391 177.231 177.584 0.063 0.000 1.176 249 A CA 1.151 53.233 52.037 0.074 0.000 0.628 249 A CB -1.683 17.337 19.000 0.033 0.000 0.816 249 A HN 0.260 nan 8.150 nan 0.000 0.444 250 P HA -0.125 nan 4.420 nan 0.000 0.215 250 P C 1.811 179.150 177.300 0.064 0.000 1.153 250 P CA 1.987 65.118 63.100 0.051 0.000 0.853 250 P CB -0.086 31.643 31.700 0.048 0.000 0.788 251 A N -0.621 122.252 122.820 0.088 0.000 1.877 251 A HA -0.190 4.150 4.320 0.032 0.000 0.216 251 A C 2.134 179.775 177.584 0.096 0.000 1.186 251 A CA 1.565 53.660 52.037 0.098 0.000 0.620 251 A CB -1.696 17.385 19.000 0.136 0.000 0.822 251 A HN 0.158 nan 8.150 nan 0.000 0.443 252 L N -0.134 121.150 121.223 0.102 0.000 2.141 252 L HA -0.053 4.307 4.340 0.032 0.000 0.209 252 L C 2.472 179.381 176.870 0.065 0.000 1.094 252 L CA 2.318 57.208 54.840 0.084 0.000 0.763 252 L CB -0.660 41.446 42.059 0.078 0.000 0.908 252 L HN 0.291 nan 8.230 nan 0.000 0.437 253 S N -0.165 115.570 115.700 0.058 0.000 2.356 253 S HA -0.163 4.326 4.470 0.032 0.000 0.223 253 S C 2.085 176.720 174.600 0.058 0.000 1.032 253 S CA 1.225 59.455 58.200 0.050 0.000 1.005 253 S CB -0.580 62.646 63.200 0.042 0.000 0.867 253 S HN 0.667 nan 8.310 nan 0.000 0.449 254 A N 1.438 124.292 122.820 0.057 0.000 1.898 254 A HA 0.006 4.346 4.320 0.032 0.000 0.216 254 A C 1.979 179.610 177.584 0.078 0.000 1.181 254 A CA 0.977 53.049 52.037 0.058 0.000 0.620 254 A CB -0.515 18.507 19.000 0.038 0.000 0.819 254 A HN 0.410 nan 8.150 nan 0.000 0.442 255 I N 0.228 120.844 120.570 0.077 0.000 2.493 255 I HA -0.136 4.054 4.170 0.032 0.000 0.254 255 I C 2.276 178.443 176.117 0.083 0.000 1.160 255 I CA 1.651 63.001 61.300 0.083 0.000 1.445 255 I CB -1.624 36.422 38.000 0.077 0.000 1.086 255 I HN 0.243 nan 8.210 nan 0.000 0.433 256 T N 0.782 115.380 114.554 0.073 0.000 2.821 256 T HA -0.126 4.244 4.350 0.032 0.000 0.267 256 T C 1.992 176.742 174.700 0.083 0.000 1.046 256 T CA 1.208 63.346 62.100 0.064 0.000 1.139 256 T CB -0.073 68.825 68.868 0.049 0.000 0.871 256 T HN 0.219 nan 8.240 nan 0.000 0.454 257 M N 0.845 120.510 119.600 0.109 0.000 2.132 257 M HA 0.011 4.510 4.480 0.032 0.000 0.263 257 M C 2.789 179.217 176.300 0.215 0.000 1.065 257 M CA 1.419 56.815 55.300 0.160 0.000 1.122 257 M CB -0.382 32.327 32.600 0.182 0.000 1.365 257 M HN 0.284 nan 8.290 nan 0.000 0.411 258 A N -0.194 122.752 122.820 0.210 0.000 1.902 258 A HA -0.248 4.092 4.320 0.032 0.000 0.217 258 A C 2.020 179.724 177.584 0.200 0.000 1.181 258 A CA 1.913 54.102 52.037 0.253 0.000 0.623 258 A CB -0.843 18.273 19.000 0.193 0.000 0.818 258 A HN 0.592 nan 8.150 nan 0.000 0.443 259 Q N -0.614 119.258 119.800 0.120 0.000 2.119 259 Q HA -0.074 4.286 4.340 0.032 0.000 0.201 259 Q C 2.126 178.142 176.000 0.027 0.000 0.972 259 Q CA 1.386 57.228 55.803 0.065 0.000 0.847 259 Q CB -0.343 28.420 28.738 0.043 0.000 0.903 259 Q HN 0.594 nan 8.270 nan 0.000 0.433 260 A N 0.265 123.108 122.820 0.039 0.000 1.972 260 A HA -0.186 4.153 4.320 0.032 0.000 0.219 260 A C 1.783 179.335 177.584 -0.054 0.000 1.169 260 A CA 1.301 53.337 52.037 -0.002 0.000 0.635 260 A CB -0.821 18.193 19.000 0.023 0.000 0.810 260 A HN 0.641 nan 8.150 nan 0.000 0.446 261 F N 0.378 120.213 119.950 -0.193 0.000 2.098 261 F HA -0.013 4.533 4.527 0.032 0.000 0.294 261 F C 1.854 177.538 175.800 -0.193 0.000 1.107 261 F CA 1.465 59.255 58.000 -0.349 0.000 1.234 261 F CB -0.409 38.171 39.000 -0.700 0.000 1.002 261 F HN 0.112 nan 8.300 nan 0.000 0.472 262 L N 0.366 121.435 121.223 -0.256 0.000 2.079 262 L HA -0.212 4.148 4.340 0.032 0.000 0.210 262 L C 1.830 178.533 176.870 -0.278 0.000 1.081 262 L CA 1.628 56.295 54.840 -0.288 0.000 0.752 262 L CB -0.613 41.440 42.059 -0.011 0.000 0.896 262 L HN 0.115 nan 8.230 nan 0.000 0.433 263 K N -0.561 119.727 120.400 -0.186 0.000 2.410 263 K HA 0.022 4.362 4.320 0.032 0.000 0.200 263 K C -0.119 176.387 176.600 -0.157 0.000 1.023 263 K CA -0.047 56.155 56.287 -0.142 0.000 1.149 263 K CB 0.131 32.584 32.500 -0.078 0.000 0.859 263 K HN 0.027 nan 8.250 nan 0.000 0.514 264 D N 2.484 122.744 120.400 -0.233 0.000 2.704 264 D HA -0.181 4.478 4.640 0.032 0.000 0.232 264 D C 0.251 176.482 176.300 -0.115 0.000 1.183 264 D CA 0.758 54.640 54.000 -0.197 0.000 0.647 264 D CB -0.731 39.959 40.800 -0.183 0.000 1.013 264 D HN 0.419 nan 8.370 nan 0.000 0.415 265 E N 0.751 120.896 120.200 -0.092 0.000 2.216 265 E HA -0.042 4.328 4.350 0.032 0.000 0.192 265 E C 0.531 177.107 176.600 -0.040 0.000 0.988 265 E CA 0.531 56.898 56.400 -0.055 0.000 0.834 265 E CB 0.049 29.726 29.700 -0.038 0.000 0.772 265 E HN 0.446 nan 8.360 nan 0.000 0.479 266 K N 1.103 121.479 120.400 -0.039 0.000 3.239 266 K HA -0.128 4.212 4.320 0.032 0.000 0.270 266 K C -0.704 175.890 176.600 -0.010 0.000 1.083 266 K CA 0.163 56.437 56.287 -0.023 0.000 0.782 266 K CB -0.909 31.576 32.500 -0.024 0.000 1.290 266 K HN 0.008 nan 8.250 nan 0.000 0.474 267 R N 0.540 121.039 120.500 -0.002 0.000 2.404 267 R HA 0.306 4.666 4.340 0.032 0.000 0.291 267 R C 0.226 176.535 176.300 0.016 0.000 1.025 267 R CA -0.712 55.392 56.100 0.006 0.000 0.991 267 R CB 1.232 31.539 30.300 0.012 0.000 1.053 267 R HN 0.028 nan 8.270 nan 0.000 0.479 268 V N 5.666 125.586 119.914 0.011 0.000 2.389 268 V HA 0.232 4.371 4.120 0.032 0.000 0.264 268 V C 0.252 176.359 176.094 0.021 0.000 1.049 268 V CA -0.075 62.233 62.300 0.013 0.000 0.932 268 V CB 0.242 32.064 31.823 -0.000 0.000 1.011 268 V HN 0.432 nan 8.190 nan 0.000 0.475 269 L N 8.336 129.581 121.223 0.036 0.000 2.446 269 L HA 0.443 4.803 4.340 0.032 0.000 0.268 269 L C -2.413 174.488 176.870 0.052 0.000 0.975 269 L CA -1.708 53.160 54.840 0.046 0.000 0.848 269 L CB 2.827 44.924 42.059 0.063 0.000 1.225 269 L HN 0.395 nan 8.230 nan 0.000 0.410 270 P HA 0.129 nan 4.420 nan 0.000 0.267 270 P C -0.787 176.546 177.300 0.056 0.000 1.205 270 P CA -0.117 63.008 63.100 0.040 0.000 0.765 270 P CB 0.997 32.716 31.700 0.032 0.000 0.828 271 C N -0.104 119.235 119.300 0.066 0.000 3.321 271 C HA 0.563 5.042 4.460 0.032 0.000 0.329 271 C C 0.147 175.194 174.990 0.096 0.000 1.394 271 C CA -0.969 58.096 59.018 0.079 0.000 1.291 271 C CB 1.127 28.923 27.740 0.093 0.000 1.606 271 C HN 0.509 nan 8.230 nan 0.000 0.463 272 S N 0.773 116.540 115.700 0.111 0.000 2.430 272 S HA 0.563 5.053 4.470 0.032 0.000 0.282 272 S C -0.078 174.706 174.600 0.307 0.000 1.186 272 S CA -0.028 58.277 58.200 0.176 0.000 1.060 272 S CB -0.689 62.601 63.200 0.150 0.000 0.966 272 S HN 1.889 nan 8.310 nan 0.000 0.501 273 V N 4.088 124.158 119.914 0.260 0.000 3.001 273 V HA 0.623 4.762 4.120 0.032 0.000 0.314 273 V C -0.812 175.138 176.094 -0.240 0.000 1.099 273 V CA -1.307 61.097 62.300 0.174 0.000 0.989 273 V CB 1.151 33.024 31.823 0.083 0.000 1.040 273 V HN 0.731 nan 8.190 nan 0.000 0.434 274 Y N 1.864 121.629 120.300 -0.892 0.000 2.442 274 Y HA 0.525 5.096 4.550 0.035 0.000 0.330 274 Y C 0.207 175.810 175.900 -0.496 0.000 1.129 274 Y CA -0.170 57.192 58.100 -1.231 0.000 1.365 274 Y CB 0.495 38.193 38.460 -1.269 0.000 1.233 274 Y HN 0.926 nan 8.280 nan 0.000 0.529 275 C N 5.960 124.735 119.300 -0.874 0.000 2.355 275 C HA 0.390 4.870 4.460 0.032 0.000 0.332 275 C C -0.118 174.478 174.990 -0.656 0.000 1.255 275 C CA -0.678 58.009 59.018 -0.552 0.000 1.792 275 C CB 0.969 28.497 27.740 -0.354 0.000 2.300 275 C HN 0.793 nan 8.230 nan 0.000 0.515 276 Q N 1.089 120.678 119.800 -0.352 0.000 3.048 276 Q HA 0.382 4.742 4.340 0.032 0.000 0.337 276 Q C 0.827 176.714 176.000 -0.189 0.000 0.845 276 Q CA 0.358 56.048 55.803 -0.188 0.000 0.942 276 Q CB 0.939 29.686 28.738 0.015 0.000 1.454 276 Q HN 1.242 nan 8.270 nan 0.000 0.392 277 G N 0.660 109.146 108.800 -0.523 0.000 2.481 277 G HA2 -0.207 3.773 3.960 0.032 0.000 0.200 277 G HA3 -0.207 3.773 3.960 0.032 0.000 0.200 277 G C -0.050 174.709 174.900 -0.235 0.000 1.012 277 G CA -0.700 44.168 45.100 -0.387 0.000 0.676 277 G HN 0.382 nan 8.290 nan 0.000 0.488 278 E N 0.166 120.272 120.200 -0.156 0.000 2.465 278 E HA 0.451 4.821 4.350 0.032 0.000 0.260 278 E C 0.449 177.103 176.600 0.091 0.000 0.980 278 E CA 0.098 56.467 56.400 -0.051 0.000 0.927 278 E CB -0.145 29.591 29.700 0.061 0.000 0.934 278 E HN 0.511 nan 8.360 nan 0.000 0.459 279 Y N 1.201 121.461 120.300 -0.066 0.000 4.324 279 Y HA -0.298 4.272 4.550 0.032 0.000 0.224 279 Y C 1.360 177.274 175.900 0.024 0.000 1.113 279 Y CA 0.873 58.973 58.100 0.001 0.000 1.887 279 Y CB -1.824 36.688 38.460 0.087 0.000 1.602 279 Y HN 0.900 nan 8.280 nan 0.000 0.654 280 G N -0.330 108.491 108.800 0.036 0.000 2.168 280 G HA2 -0.313 3.666 3.960 0.032 0.000 0.257 280 G HA3 -0.313 3.666 3.960 0.032 0.000 0.257 280 G C -0.007 174.870 174.900 -0.037 0.000 0.997 280 G CA 0.341 45.456 45.100 0.025 0.000 0.708 280 G HN 0.486 nan 8.290 nan 0.000 0.520 281 L N -0.307 120.821 121.223 -0.158 0.000 2.322 281 L HA 0.769 5.128 4.340 0.032 0.000 0.279 281 L C 0.271 176.822 176.870 -0.532 0.000 1.036 281 L CA -1.072 53.655 54.840 -0.187 0.000 0.807 281 L CB 1.495 43.512 42.059 -0.071 0.000 1.226 281 L HN 0.224 nan 8.230 nan 0.000 0.433 282 H N 0.273 119.283 119.070 -0.100 0.000 2.806 282 H HA 0.414 4.989 4.556 0.032 0.000 0.367 282 H C -0.697 174.521 175.328 -0.184 0.000 1.136 282 H CA -0.627 55.329 56.048 -0.154 0.000 1.178 282 H CB 1.654 31.373 29.762 -0.072 0.000 1.718 282 H HN 0.657 nan 8.280 nan 0.000 0.540 286 F N 2.009 121.971 119.950 0.020 0.000 2.443 286 F HA 0.898 5.444 4.527 0.032 0.000 0.335 286 F C -0.258 175.542 175.800 0.001 0.000 1.104 286 F CA -0.609 57.407 58.000 0.026 0.000 1.013 286 F CB 1.909 40.950 39.000 0.069 0.000 1.136 286 F HN 0.623 nan 8.300 nan 0.000 0.470 287 I N 0.486 121.147 120.570 0.152 0.000 2.918 287 I HA 0.546 4.735 4.170 0.032 0.000 0.301 287 I C -0.365 175.806 176.117 0.091 0.000 1.312 287 I CA -0.761 60.596 61.300 0.094 0.000 1.007 287 I CB 2.037 40.045 38.000 0.014 0.000 1.281 287 I HN 0.604 nan 8.210 nan 0.000 0.440 288 G N 6.354 115.205 108.800 0.085 0.000 2.298 288 G HA2 0.464 4.443 3.960 0.032 0.000 0.263 288 G HA3 0.464 4.443 3.960 0.032 0.000 0.263 288 G C -0.939 173.975 174.900 0.023 0.000 1.229 288 G CA 0.062 45.203 45.100 0.068 0.000 0.976 288 G HN 0.488 nan 8.290 nan 0.000 0.459 289 L N 3.279 124.500 121.223 -0.003 0.000 2.409 289 L HA 0.406 4.765 4.340 0.032 0.000 0.255 289 L C -2.469 174.391 176.870 -0.015 0.000 1.027 289 L CA -2.424 52.370 54.840 -0.077 0.000 0.834 289 L CB 3.124 45.124 42.059 -0.098 0.000 1.426 289 L HN 0.257 nan 8.230 nan 0.000 0.411 290 P HA 0.280 nan 4.420 nan 0.000 0.271 290 P C -1.244 176.071 177.300 0.025 0.000 1.220 290 P CA 0.013 63.111 63.100 -0.003 0.000 0.768 290 P CB 1.037 32.717 31.700 -0.034 0.000 0.848 291 A N 2.914 125.756 122.820 0.036 0.000 2.566 291 A HA 0.670 5.010 4.320 0.032 0.000 0.292 291 A C -1.253 176.359 177.584 0.047 0.000 1.112 291 A CA -0.633 51.434 52.037 0.051 0.000 0.707 291 A CB 1.312 20.359 19.000 0.079 0.000 1.302 291 A HN 0.280 nan 8.150 nan 0.000 0.409 292 V N 1.857 121.799 119.914 0.047 0.000 2.384 292 V HA 0.398 4.538 4.120 0.032 0.000 0.287 292 V C -0.459 175.665 176.094 0.051 0.000 1.020 292 V CA -0.131 62.191 62.300 0.037 0.000 0.850 292 V CB 1.105 32.941 31.823 0.020 0.000 0.987 292 V HN 0.646 nan 8.190 nan 0.000 0.436 293 I N 4.435 125.033 120.570 0.047 0.000 2.354 293 I HA 0.746 4.936 4.170 0.032 0.000 0.292 293 I C 0.749 176.859 176.117 -0.011 0.000 0.989 293 I CA 0.069 61.393 61.300 0.040 0.000 1.188 293 I CB 1.624 39.667 38.000 0.073 0.000 1.342 293 I HN 0.755 nan 8.210 nan 0.000 0.457 294 G N 2.915 111.694 108.800 -0.036 0.000 3.021 294 G HA2 0.420 4.400 3.960 0.032 0.000 0.290 294 G HA3 0.420 4.400 3.960 0.032 0.000 0.290 294 G C 0.647 175.456 174.900 -0.151 0.000 1.291 294 G CA -0.128 44.922 45.100 -0.083 0.000 0.834 294 G HN 0.613 nan 8.290 nan 0.000 0.564 295 G N -0.792 107.867 108.800 -0.235 0.000 2.559 295 G HA2 0.262 4.241 3.960 0.032 0.000 0.216 295 G HA3 0.262 4.241 3.960 0.032 0.000 0.216 295 G C 1.201 176.018 174.900 -0.137 0.000 1.126 295 G CA 1.404 46.264 45.100 -0.400 0.000 0.778 295 G HN 1.140 nan 8.290 nan 0.000 0.543 296 G N -0.873 107.928 108.800 0.000 0.000 3.337 296 G HA2 0.467 4.446 3.960 0.032 0.000 0.246 296 G HA3 0.467 4.446 3.960 0.032 0.000 0.246 296 G C 1.030 176.033 174.900 0.172 0.000 1.131 296 G CA 0.490 45.648 45.100 0.096 0.000 0.773 296 G HN 1.041 nan 8.290 nan 0.000 0.544 297 G N 0.842 109.759 108.800 0.194 0.000 2.527 297 G HA2 -0.260 3.719 3.960 0.032 0.000 0.262 297 G HA3 -0.260 3.719 3.960 0.032 0.000 0.262 297 G C 0.023 175.001 174.900 0.130 0.000 1.153 297 G CA -0.067 45.077 45.100 0.074 0.000 0.954 297 G HN 0.375 nan 8.290 nan 0.000 0.552 298 I N 3.280 124.008 120.570 0.262 0.000 2.329 298 I HA 0.265 4.455 4.170 0.032 0.000 0.295 298 I C 1.096 177.286 176.117 0.123 0.000 1.109 298 I CA 0.261 61.678 61.300 0.195 0.000 1.297 298 I CB -0.357 37.766 38.000 0.205 0.000 1.433 298 I HN 0.495 nan 8.210 nan 0.000 0.509 302 V N 2.928 122.861 119.914 0.032 0.000 2.407 302 V HA 0.477 4.617 4.120 0.032 0.000 0.291 302 V C -0.410 175.704 176.094 0.033 0.000 1.018 302 V CA -0.480 61.847 62.300 0.046 0.000 0.842 302 V CB 1.450 33.303 31.823 0.050 0.000 0.996 302 V HN 0.600 nan 8.190 nan 0.000 0.426 303 I N 4.165 124.758 120.570 0.037 0.000 2.352 303 I HA 0.292 4.482 4.170 0.032 0.000 0.290 303 I C 0.533 176.658 176.117 0.014 0.000 1.036 303 I CA 0.065 61.364 61.300 -0.001 0.000 1.336 303 I CB 0.920 38.906 38.000 -0.025 0.000 1.407 303 I HN 0.652 nan 8.210 nan 0.000 0.497 304 E N 7.737 127.853 120.200 -0.140 0.000 2.055 304 E HA 0.354 4.724 4.350 0.032 0.000 0.274 304 E C -0.868 175.521 176.600 -0.352 0.000 0.949 304 E CA -0.611 55.512 56.400 -0.462 0.000 0.775 304 E CB 0.763 30.133 29.700 -0.550 0.000 1.097 304 E HN 0.522 nan 8.360 nan 0.000 0.404 305 L N 3.487 124.560 121.223 -0.249 0.000 2.436 305 L HA 0.157 4.517 4.340 0.032 0.000 0.265 305 L C 0.597 177.408 176.870 -0.099 0.000 1.168 305 L CA -0.026 54.724 54.840 -0.150 0.000 0.815 305 L CB 0.646 42.606 42.059 -0.166 0.000 1.109 305 L HN 0.543 nan 8.230 nan 0.000 0.462 306 E N 3.405 123.618 120.200 0.021 0.000 1.852 306 E HA 0.186 4.555 4.350 0.032 0.000 0.276 306 E C -0.665 175.985 176.600 0.083 0.000 1.163 306 E CA -0.219 56.193 56.400 0.020 0.000 1.117 306 E CB 0.091 29.808 29.700 0.028 0.000 1.124 306 E HN 0.366 nan 8.360 nan 0.000 0.458 307 L N 2.185 123.448 121.223 0.066 0.000 2.456 307 L HA 0.048 4.408 4.340 0.032 0.000 0.272 307 L C 1.348 178.223 176.870 0.008 0.000 1.189 307 L CA -0.085 54.810 54.840 0.092 0.000 0.846 307 L CB 0.107 42.222 42.059 0.094 0.000 1.111 307 L HN 0.407 nan 8.230 nan 0.000 0.475 308 T N -1.964 112.587 114.554 -0.006 0.000 2.754 308 T HA 0.065 4.435 4.350 0.032 0.000 0.286 308 T C 1.304 175.988 174.700 -0.027 0.000 0.997 308 T CA -0.507 61.544 62.100 -0.081 0.000 0.982 308 T CB 0.685 69.526 68.868 -0.045 0.000 1.027 308 T HN 0.456 nan 8.240 nan 0.000 0.529 309 H N -0.027 119.065 119.070 0.037 0.000 2.352 309 H HA -0.070 4.505 4.556 0.032 0.000 0.299 309 H C 2.219 177.576 175.328 0.048 0.000 1.097 309 H CA 2.214 58.287 56.048 0.042 0.000 1.311 309 H CB -0.234 29.545 29.762 0.030 0.000 1.377 309 H HN 0.938 nan 8.280 nan 0.000 0.504 310 E N 1.028 121.325 120.200 0.162 0.000 2.072 310 E HA -0.160 4.209 4.350 0.032 0.000 0.191 310 E C 1.841 178.503 176.600 0.105 0.000 0.985 310 E CA 0.985 57.451 56.400 0.110 0.000 0.801 310 E CB 0.142 29.889 29.700 0.079 0.000 0.750 310 E HN 0.524 nan 8.360 nan 0.000 0.452 311 E N 0.242 120.503 120.200 0.101 0.000 2.077 311 E HA -0.208 4.161 4.350 0.032 0.000 0.193 311 E C 2.273 178.969 176.600 0.160 0.000 0.989 311 E CA 1.269 57.738 56.400 0.115 0.000 0.800 311 E CB 0.009 29.771 29.700 0.103 0.000 0.746 311 E HN 0.362 nan 8.360 nan 0.000 0.452 312 Q N 0.325 120.225 119.800 0.167 0.000 2.124 312 Q HA -0.223 4.137 4.340 0.032 0.000 0.202 312 Q C 2.069 178.188 176.000 0.199 0.000 0.977 312 Q CA 1.257 57.193 55.803 0.222 0.000 0.850 312 Q CB -0.035 28.827 28.738 0.207 0.000 0.901 312 Q HN 0.084 nan 8.270 nan 0.000 0.429 313 E N 0.277 120.560 120.200 0.139 0.000 2.077 313 E HA -0.152 4.218 4.350 0.032 0.000 0.193 313 E C 1.833 178.469 176.600 0.060 0.000 0.989 313 E CA 1.215 57.665 56.400 0.083 0.000 0.800 313 E CB -0.291 29.448 29.700 0.064 0.000 0.746 313 E HN 0.337 nan 8.360 nan 0.000 0.452 314 C N -0.235 119.118 119.300 0.089 0.000 2.446 314 C HA -0.033 4.447 4.460 0.032 0.000 0.277 314 C C 2.502 177.539 174.990 0.079 0.000 1.275 314 C CA 0.665 59.724 59.018 0.069 0.000 1.727 314 C CB -1.302 26.495 27.740 0.096 0.000 2.010 314 C HN 0.519 nan 8.230 nan 0.000 0.486 315 F N 1.584 121.524 119.950 -0.017 0.000 2.171 315 F HA -0.164 4.382 4.527 0.032 0.000 0.300 315 F C 2.663 178.426 175.800 -0.062 0.000 1.090 315 F CA 1.403 59.380 58.000 -0.038 0.000 1.293 315 F CB -0.257 38.736 39.000 -0.011 0.000 1.013 315 F HN 0.113 nan 8.300 nan 0.000 0.486 316 R N 0.417 120.867 120.500 -0.084 0.000 2.127 316 R HA -0.180 4.179 4.340 0.032 0.000 0.238 316 R C 2.072 178.214 176.300 -0.263 0.000 1.134 316 R CA 1.697 57.687 56.100 -0.183 0.000 0.975 316 R CB -0.278 29.989 30.300 -0.056 0.000 0.865 316 R HN 0.334 nan 8.270 nan 0.000 0.447 317 K N -0.420 119.814 120.400 -0.276 0.000 2.103 317 K HA -0.024 4.315 4.320 0.032 0.000 0.204 317 K C 2.240 178.556 176.600 -0.475 0.000 1.052 317 K CA 1.047 57.071 56.287 -0.438 0.000 0.945 317 K CB -0.045 32.082 32.500 -0.622 0.000 0.722 317 K HN -0.020 nan 8.250 nan 0.000 0.443 318 S N 0.568 116.039 115.700 -0.382 0.000 2.355 318 S HA -0.092 4.397 4.470 0.032 0.000 0.222 318 S C 2.019 176.406 174.600 -0.356 0.000 1.031 318 S CA 0.870 58.891 58.200 -0.298 0.000 0.993 318 S CB -0.064 62.983 63.200 -0.254 0.000 0.859 318 S HN 0.035 nan 8.310 nan 0.000 0.453 319 V N 1.625 121.222 119.914 -0.529 0.000 2.332 319 V HA -0.202 3.937 4.120 0.032 0.000 0.248 319 V C 2.146 178.097 176.094 -0.239 0.000 1.055 319 V CA 2.277 64.318 62.300 -0.432 0.000 1.038 319 V CB -0.754 30.773 31.823 -0.493 0.000 0.651 319 V HN 0.490 nan 8.190 nan 0.000 0.450 320 D N -0.236 120.032 120.400 -0.220 0.000 2.144 320 D HA -0.189 4.471 4.640 0.032 0.000 0.199 320 D C 1.767 178.006 176.300 -0.102 0.000 0.984 320 D CA 1.245 55.161 54.000 -0.140 0.000 0.834 320 D CB -0.098 40.619 40.800 -0.137 0.000 0.955 320 D HN 0.408 nan 8.370 nan 0.000 0.465 321 D N -0.695 119.635 120.400 -0.116 0.000 2.117 321 D HA -0.120 4.540 4.640 0.032 0.000 0.197 321 D C 2.238 178.510 176.300 -0.047 0.000 0.987 321 D CA 0.694 54.660 54.000 -0.058 0.000 0.829 321 D CB -0.296 40.475 40.800 -0.049 0.000 0.961 321 D HN 0.147 nan 8.370 nan 0.000 0.460 322 V N 0.457 120.329 119.914 -0.069 0.000 2.307 322 V HA -0.193 3.946 4.120 0.032 0.000 0.245 322 V C 2.660 178.751 176.094 -0.006 0.000 1.045 322 V CA 0.971 63.256 62.300 -0.025 0.000 1.024 322 V CB -0.533 31.269 31.823 -0.035 0.000 0.651 322 V HN 0.054 nan 8.190 nan 0.000 0.449 323 V N -0.266 119.630 119.914 -0.030 0.000 2.324 323 V HA -0.221 3.919 4.120 0.032 0.000 0.250 323 V C 2.167 178.262 176.094 0.001 0.000 1.060 323 V CA 1.644 63.936 62.300 -0.012 0.000 1.042 323 V CB -0.669 31.136 31.823 -0.030 0.000 0.650 323 V HN 0.537 nan 8.190 nan 0.000 0.450 324 E N 0.516 120.712 120.200 -0.006 0.000 2.445 324 E HA -0.136 4.233 4.350 0.032 0.000 0.204 324 E C 1.334 177.946 176.600 0.019 0.000 1.194 324 E CA 0.000 56.404 56.400 0.005 0.000 0.950 324 E CB -0.930 28.772 29.700 0.004 0.000 0.976 324 E HN 0.562 nan 8.360 nan 0.000 0.519 325 N N 0.886 119.613 118.700 0.045 0.000 2.273 325 N HA -0.340 4.419 4.740 0.032 0.000 0.201 325 N C 1.378 176.911 175.510 0.039 0.000 0.814 325 N CA 2.135 55.216 53.050 0.052 0.000 1.253 325 N CB -0.666 37.862 38.487 0.068 0.000 1.001 325 N HN 0.412 nan 8.380 nan 0.000 0.925 326 K N 0.391 120.808 120.400 0.028 0.000 2.026 326 K HA 0.008 4.348 4.320 0.032 0.000 0.208 326 K C 1.864 178.473 176.600 0.016 0.000 1.048 326 K CA 1.774 58.074 56.287 0.020 0.000 0.929 326 K CB -0.088 32.420 32.500 0.014 0.000 0.713 326 K HN 0.181 nan 8.250 nan 0.000 0.439 327 S N 1.353 117.062 115.700 0.015 0.000 2.382 327 S HA -0.143 4.347 4.470 0.032 0.000 0.228 327 S C 1.749 176.352 174.600 0.005 0.000 1.027 327 S CA 1.128 59.333 58.200 0.008 0.000 0.991 327 S CB -0.298 62.908 63.200 0.010 0.000 0.823 327 S HN 0.314 nan 8.310 nan 0.000 0.469 328 L N 2.066 123.298 121.223 0.015 0.000 2.046 328 L HA -0.013 4.347 4.340 0.032 0.000 0.208 328 L C 2.339 179.214 176.870 0.009 0.000 1.077 328 L CA 1.921 56.769 54.840 0.013 0.000 0.747 328 L CB -1.026 41.051 42.059 0.030 0.000 0.896 328 L HN 0.241 nan 8.230 nan 0.000 0.432 329 A N -0.407 122.423 122.820 0.016 0.000 1.933 329 A HA -0.050 4.289 4.320 0.032 0.000 0.218 329 A C 2.304 179.889 177.584 0.002 0.000 1.175 329 A CA 1.434 53.478 52.037 0.013 0.000 0.628 329 A CB -1.146 17.866 19.000 0.020 0.000 0.814 329 A HN 0.562 nan 8.150 nan 0.000 0.444 330 A N -0.944 121.875 122.820 -0.001 0.000 2.248 330 A HA 0.359 4.699 4.320 0.032 0.000 0.210 330 A C 0.980 178.555 177.584 -0.015 0.000 1.174 330 A CA 0.279 52.312 52.037 -0.007 0.000 0.750 330 A CB -0.489 18.506 19.000 -0.007 0.000 0.780 330 A HN 0.464 nan 8.150 nan 0.000 0.478 331 L N 0.000 121.213 121.223 -0.017 0.000 2.949 331 L HA 0.000 4.359 4.340 0.032 0.000 0.249 331 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 331 L CB 0.000 42.039 42.059 -0.032 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502