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 2zki_1_G DATA FIRST_RESID 3 DATA SEQUENCE CKPNILVLFY GYGSIVELAK EIGKGAEEAG AEVKIRRVRE TLPPEFQSRI DATA SEQUENCE PXXXXXDIPE VTLDDMRWAD GFAIGSPTRY GNMAGGLKTF LDTTAILWKD DATA SEQUENCE NVLYGKPVTF FTEASTVHGG HETTILTMST YAYHFGMIIV PIGYGIPELF DATA SEQUENCE QTTTGGGPYG ATHLGXKEEL DEMERKIARF QGKRITEVAK AIKCC 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 0.000 174.969 174.990 -0.035 0.000 1.270 3 C CA 0.000 59.002 59.018 -0.026 0.000 1.963 3 C CB 0.000 27.723 27.740 -0.029 0.000 2.134 4 K N 5.066 125.441 120.400 -0.043 0.000 2.292 4 K HA 0.668 4.988 4.320 0.000 0.000 0.257 4 K C -2.569 173.973 176.600 -0.096 0.000 0.940 4 K CA -1.187 55.067 56.287 -0.055 0.000 0.811 4 K CB 2.072 34.551 32.500 -0.035 0.000 1.120 4 K HN 0.557 nan 8.250 nan 0.000 0.428 5 P HA 0.164 nan 4.420 nan 0.000 0.286 5 P C -1.228 175.913 177.300 -0.265 0.000 1.261 5 P CA -0.676 62.312 63.100 -0.188 0.000 0.821 5 P CB 0.656 32.257 31.700 -0.164 0.000 1.013 6 N N 2.027 120.449 118.700 -0.462 0.000 2.406 6 N HA 0.239 4.980 4.740 0.000 0.000 0.251 6 N C -0.363 174.729 175.510 -0.696 0.000 1.069 6 N CA -0.466 52.102 53.050 -0.805 0.000 0.947 6 N CB 0.331 37.817 38.487 -1.668 0.000 1.111 6 N HN 0.277 nan 8.380 nan 0.000 0.497 7 I N 3.204 123.556 120.570 -0.363 0.000 2.339 7 I HA 0.251 4.421 4.170 0.000 0.000 0.290 7 I C -0.302 175.827 176.117 0.021 0.000 0.994 7 I CA -0.750 60.424 61.300 -0.210 0.000 1.191 7 I CB 1.114 39.047 38.000 -0.111 0.000 1.343 7 I HN 0.390 nan 8.210 nan 0.000 0.458 8 L N 8.385 129.591 121.223 -0.028 0.000 2.272 8 L HA 0.466 4.806 4.340 0.000 0.000 0.289 8 L C -0.530 176.437 176.870 0.161 0.000 1.032 8 L CA -0.251 54.698 54.840 0.182 0.000 0.810 8 L CB 1.483 43.674 42.059 0.221 0.000 1.205 8 L HN 0.294 nan 8.230 nan 0.000 0.422 9 V N 6.707 126.730 119.914 0.181 0.000 2.288 9 V HA 0.318 4.438 4.120 0.000 0.000 0.266 9 V C -0.208 176.065 176.094 0.299 0.000 1.048 9 V CA -0.480 61.956 62.300 0.227 0.000 0.842 9 V CB 0.844 32.760 31.823 0.154 0.000 1.064 9 V HN 0.628 nan 8.190 nan 0.000 0.472 10 L N 7.534 128.939 121.223 0.302 0.000 2.295 10 L HA 0.848 5.188 4.340 0.000 0.000 0.285 10 L C -0.674 176.346 176.870 0.250 0.000 1.035 10 L CA -0.080 54.870 54.840 0.183 0.000 0.806 10 L CB 1.059 43.187 42.059 0.114 0.000 1.214 10 L HN 0.556 nan 8.230 nan 0.000 0.426 11 F N 3.722 123.674 119.950 0.002 0.000 2.662 11 F HA 0.577 5.104 4.527 0.000 0.000 0.312 11 F C -1.861 173.903 175.800 -0.059 0.000 1.113 11 F CA -1.263 56.718 58.000 -0.031 0.000 0.951 11 F CB 1.026 40.069 39.000 0.072 0.000 1.344 11 F HN 0.533 nan 8.300 nan 0.000 0.462 12 Y N 1.218 121.487 120.300 -0.052 0.000 2.446 12 Y HA 0.793 5.343 4.550 0.000 0.000 0.338 12 Y C 0.020 175.932 175.900 0.020 0.000 1.055 12 Y CA 0.050 58.051 58.100 -0.165 0.000 1.101 12 Y CB 1.792 40.165 38.460 -0.145 0.000 1.221 12 Y HN 1.380 nan 8.280 nan 0.000 0.460 13 G N 2.889 111.119 108.800 -0.949 0.000 2.371 13 G HA2 -0.147 3.813 3.960 0.000 0.000 0.663 13 G HA3 -0.147 3.813 3.960 0.000 0.000 0.663 13 G C -1.441 173.051 174.900 -0.680 0.000 1.311 13 G CA -0.186 44.494 45.100 -0.700 0.000 0.985 13 G HN 0.631 nan 8.290 nan 0.000 0.566 14 Y N -0.231 120.039 120.300 -0.050 0.000 2.476 14 Y HA 0.422 4.972 4.550 0.000 0.000 0.274 14 Y C 2.270 178.159 175.900 -0.019 0.000 1.120 14 Y CA 0.837 58.927 58.100 -0.017 0.000 1.214 14 Y CB 0.066 38.496 38.460 -0.050 0.000 1.285 14 Y HN 0.907 nan 8.280 nan 0.000 0.520 15 G N 0.527 109.393 108.800 0.110 0.000 3.048 15 G HA2 0.003 3.963 3.960 0.000 0.000 0.151 15 G HA3 0.003 3.963 3.960 0.000 0.000 0.151 15 G C 1.498 176.367 174.900 -0.051 0.000 1.803 15 G CA 0.588 45.709 45.100 0.035 0.000 1.047 15 G HN 0.243 nan 8.290 nan 0.000 0.513 16 S N -0.328 115.311 115.700 -0.101 0.000 2.453 16 S HA -0.075 4.395 4.470 0.000 0.000 0.231 16 S C 2.268 176.764 174.600 -0.173 0.000 1.005 16 S CA 0.973 59.035 58.200 -0.230 0.000 0.949 16 S CB -0.184 62.708 63.200 -0.514 0.000 0.774 16 S HN 0.328 nan 8.310 nan 0.000 0.510 17 I N 2.084 122.597 120.570 -0.095 0.000 2.423 17 I HA -0.121 4.049 4.170 0.000 0.000 0.254 17 I C 2.018 177.944 176.117 -0.318 0.000 1.151 17 I CA 0.820 62.078 61.300 -0.070 0.000 1.421 17 I CB -0.190 37.820 38.000 0.017 0.000 1.079 17 I HN 0.161 nan 8.210 nan 0.000 0.431 18 V N 0.071 119.738 119.914 -0.412 0.000 2.358 18 V HA -0.253 3.867 4.120 0.000 0.000 0.246 18 V C 2.425 178.285 176.094 -0.390 0.000 1.047 18 V CA 2.092 64.029 62.300 -0.605 0.000 1.035 18 V CB -0.843 30.811 31.823 -0.282 0.000 0.658 18 V HN 0.488 nan 8.190 nan 0.000 0.452 19 E N -0.001 120.049 120.200 -0.251 0.000 2.150 19 E HA -0.168 4.182 4.350 0.000 0.000 0.193 19 E C 2.239 178.719 176.600 -0.200 0.000 0.985 19 E CA 0.917 57.203 56.400 -0.191 0.000 0.814 19 E CB -0.059 29.546 29.700 -0.159 0.000 0.752 19 E HN 0.546 nan 8.360 nan 0.000 0.466 20 L N 0.285 121.383 121.223 -0.208 0.000 2.046 20 L HA -0.185 4.155 4.340 0.000 0.000 0.208 20 L C 2.601 179.218 176.870 -0.421 0.000 1.077 20 L CA 1.196 55.895 54.840 -0.234 0.000 0.747 20 L CB -0.395 41.604 42.059 -0.099 0.000 0.896 20 L HN 0.184 nan 8.230 nan 0.000 0.432 21 A N -0.215 122.345 122.820 -0.433 0.000 1.933 21 A HA -0.219 4.101 4.320 0.000 0.000 0.218 21 A C 2.314 179.734 177.584 -0.273 0.000 1.175 21 A CA 1.674 53.458 52.037 -0.422 0.000 0.628 21 A CB -0.306 18.429 19.000 -0.441 0.000 0.814 21 A HN 0.335 nan 8.150 nan 0.000 0.444 22 K N -0.620 119.643 120.400 -0.229 0.000 2.062 22 K HA -0.071 4.249 4.320 0.000 0.000 0.205 22 K C 1.904 178.428 176.600 -0.128 0.000 1.051 22 K CA 1.148 57.351 56.287 -0.140 0.000 0.941 22 K CB -0.099 32.333 32.500 -0.115 0.000 0.719 22 K HN 0.377 nan 8.250 nan 0.000 0.440 23 E N 0.963 121.074 120.200 -0.148 0.000 2.150 23 E HA -0.138 4.212 4.350 0.000 0.000 0.193 23 E C 2.042 178.563 176.600 -0.133 0.000 0.985 23 E CA 0.907 57.237 56.400 -0.118 0.000 0.814 23 E CB -0.105 29.532 29.700 -0.105 0.000 0.752 23 E HN 0.342 nan 8.360 nan 0.000 0.466 24 I N 0.685 121.128 120.570 -0.211 0.000 2.226 24 I HA -0.181 3.989 4.170 0.000 0.000 0.245 24 I C 2.499 178.532 176.117 -0.141 0.000 1.100 24 I CA 1.281 62.448 61.300 -0.222 0.000 1.374 24 I CB -0.481 37.280 38.000 -0.399 0.000 1.057 24 I HN 0.109 nan 8.210 nan 0.000 0.413 25 G N 0.526 109.255 108.800 -0.119 0.000 2.418 25 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 25 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 25 G C 1.707 176.578 174.900 -0.048 0.000 1.158 25 G CA 0.790 45.853 45.100 -0.061 0.000 0.771 25 G HN 0.280 nan 8.290 nan 0.000 0.545 26 K N 0.170 120.537 120.400 -0.055 0.000 2.026 26 K HA -0.033 4.287 4.320 0.000 0.000 0.208 26 K C 2.660 179.240 176.600 -0.033 0.000 1.048 26 K CA 1.351 57.615 56.287 -0.038 0.000 0.929 26 K CB -0.583 31.893 32.500 -0.039 0.000 0.713 26 K HN 0.233 nan 8.250 nan 0.000 0.439 27 G N 0.114 108.888 108.800 -0.043 0.000 2.432 27 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 27 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 27 G C 1.486 176.361 174.900 -0.042 0.000 1.135 27 G CA 0.922 46.002 45.100 -0.033 0.000 0.767 27 G HN 0.438 nan 8.290 nan 0.000 0.550 28 A N 0.642 123.429 122.820 -0.054 0.000 1.897 28 A HA 0.111 4.431 4.320 0.000 0.000 0.215 28 A C 2.115 179.678 177.584 -0.035 0.000 1.181 28 A CA 1.689 53.693 52.037 -0.055 0.000 0.620 28 A CB -0.281 18.683 19.000 -0.060 0.000 0.821 28 A HN 0.409 nan 8.150 nan 0.000 0.443 29 E N -0.115 120.071 120.200 -0.024 0.000 2.058 29 E HA -0.202 4.148 4.350 0.000 0.000 0.194 29 E C 1.899 178.492 176.600 -0.012 0.000 0.997 29 E CA 1.461 57.854 56.400 -0.012 0.000 0.801 29 E CB -0.153 29.543 29.700 -0.007 0.000 0.746 29 E HN 0.699 nan 8.360 nan 0.000 0.450 30 E N -0.112 120.080 120.200 -0.012 0.000 2.274 30 E HA -0.091 4.259 4.350 0.000 0.000 0.194 30 E C 1.774 178.370 176.600 -0.007 0.000 0.996 30 E CA 0.515 56.911 56.400 -0.006 0.000 0.840 30 E CB 0.079 29.778 29.700 -0.002 0.000 0.772 30 E HN 0.196 nan 8.360 nan 0.000 0.491 31 A N 0.521 123.332 122.820 -0.015 0.000 2.119 31 A HA 0.171 4.492 4.320 0.000 0.000 0.216 31 A C 1.504 179.074 177.584 -0.023 0.000 1.152 31 A CA 0.972 52.997 52.037 -0.020 0.000 0.708 31 A CB 0.008 18.986 19.000 -0.037 0.000 0.805 31 A HN 0.286 nan 8.150 nan 0.000 0.460 32 G N -2.080 106.707 108.800 -0.022 0.000 2.455 32 G HA2 0.390 4.350 3.960 0.000 0.000 0.169 32 G HA3 0.390 4.350 3.960 0.000 0.000 0.169 32 G C -0.168 174.715 174.900 -0.028 0.000 1.074 32 G CA -0.039 45.049 45.100 -0.020 0.000 0.796 32 G HN 1.514 nan 8.290 nan 0.000 0.489 33 A N -0.464 122.340 122.820 -0.027 0.000 2.435 33 A HA 0.871 5.191 4.320 0.000 0.000 0.304 33 A C -0.245 177.339 177.584 -0.001 0.000 1.064 33 A CA -0.599 51.417 52.037 -0.035 0.000 0.727 33 A CB 1.643 20.608 19.000 -0.058 0.000 1.284 33 A HN 0.577 nan 8.150 nan 0.000 0.415 34 E N 0.817 121.025 120.200 0.014 0.000 2.180 34 E HA 0.472 4.822 4.350 0.000 0.000 0.283 34 E C -0.977 175.727 176.600 0.174 0.000 1.061 34 E CA 0.256 56.715 56.400 0.099 0.000 0.861 34 E CB 0.744 30.534 29.700 0.151 0.000 1.056 34 E HN 0.368 nan 8.360 nan 0.000 0.407 35 V N 5.397 125.411 119.914 0.166 0.000 2.555 35 V HA 0.462 4.582 4.120 0.000 0.000 0.302 35 V C -0.206 175.994 176.094 0.177 0.000 1.038 35 V CA -0.816 61.588 62.300 0.174 0.000 0.887 35 V CB 1.882 33.746 31.823 0.069 0.000 0.991 35 V HN 0.579 nan 8.190 nan 0.000 0.434 36 K N 4.693 125.218 120.400 0.209 0.000 2.426 36 K HA 0.651 4.971 4.320 0.000 0.000 0.254 36 K C -1.377 175.269 176.600 0.075 0.000 0.936 36 K CA -0.514 55.799 56.287 0.043 0.000 0.801 36 K CB 2.378 34.754 32.500 -0.207 0.000 1.139 36 K HN 0.532 nan 8.250 nan 0.000 0.424 37 I N 3.975 124.577 120.570 0.053 0.000 2.321 37 I HA 0.400 4.570 4.170 0.000 0.000 0.291 37 I C -0.049 176.115 176.117 0.078 0.000 0.998 37 I CA -0.752 60.616 61.300 0.112 0.000 1.227 37 I CB 0.812 38.889 38.000 0.128 0.000 1.368 37 I HN 0.304 nan 8.210 nan 0.000 0.466 38 R N 5.587 126.120 120.500 0.056 0.000 2.795 38 R HA 0.645 4.985 4.340 0.000 0.000 0.275 38 R C -0.839 175.239 176.300 -0.371 0.000 0.981 38 R CA -1.002 55.027 56.100 -0.118 0.000 0.917 38 R CB 2.668 32.889 30.300 -0.132 0.000 1.202 38 R HN 0.719 nan 8.270 nan 0.000 0.469 39 R N -0.991 119.183 120.500 -0.543 0.000 2.854 39 R HA 0.689 5.029 4.340 0.000 0.000 0.271 39 R C -0.068 175.887 176.300 -0.575 0.000 0.996 39 R CA -0.982 54.599 56.100 -0.865 0.000 0.961 39 R CB 1.138 30.830 30.300 -1.014 0.000 1.182 39 R HN 0.338 nan 8.270 nan 0.000 0.479 40 V N -1.142 118.456 119.914 -0.526 0.000 2.743 40 V HA 0.469 4.589 4.120 0.000 0.000 0.301 40 V C 0.418 176.388 176.094 -0.208 0.000 1.057 40 V CA -1.155 60.925 62.300 -0.366 0.000 1.006 40 V CB 1.304 32.987 31.823 -0.233 0.000 1.024 40 V HN 0.829 nan 8.190 nan 0.000 0.473 41 R N 1.389 121.818 120.500 -0.118 0.000 2.623 41 R HA 0.126 4.466 4.340 0.000 0.000 0.271 41 R C 0.072 176.406 176.300 0.057 0.000 1.043 41 R CA -0.211 55.873 56.100 -0.026 0.000 1.083 41 R CB 0.470 30.774 30.300 0.006 0.000 0.974 41 R HN 0.962 nan 8.270 nan 0.000 0.436 42 E N 1.513 121.769 120.200 0.093 0.000 2.344 42 E HA -0.024 4.326 4.350 0.000 0.000 0.270 42 E C 0.258 176.942 176.600 0.141 0.000 1.021 42 E CA 0.385 56.896 56.400 0.184 0.000 0.887 42 E CB 1.074 30.899 29.700 0.208 0.000 0.997 42 E HN 0.643 nan 8.360 nan 0.000 0.429 43 T N 1.734 116.374 114.554 0.143 0.000 3.010 43 T HA 0.244 4.594 4.350 0.000 0.000 0.257 43 T C 0.840 175.584 174.700 0.075 0.000 1.020 43 T CA -0.385 61.765 62.100 0.083 0.000 0.938 43 T CB -0.078 68.817 68.868 0.046 0.000 1.049 43 T HN 0.299 nan 8.240 nan 0.000 0.522 44 L N 2.526 123.813 121.223 0.108 0.000 2.485 44 L HA 0.288 4.628 4.340 0.000 0.000 0.275 44 L C -2.094 174.855 176.870 0.131 0.000 1.207 44 L CA -1.975 52.926 54.840 0.101 0.000 0.855 44 L CB 0.074 42.224 42.059 0.152 0.000 1.114 44 L HN 0.029 nan 8.230 nan 0.000 0.485 45 P HA 0.009 nan 4.420 nan 0.000 0.266 45 P C -2.043 175.383 177.300 0.210 0.000 1.193 45 P CA -0.887 62.333 63.100 0.200 0.000 0.770 45 P CB 0.087 31.973 31.700 0.310 0.000 0.836 46 P HA -0.216 nan 4.420 nan 0.000 0.216 46 P C 1.142 178.469 177.300 0.045 0.000 1.150 46 P CA 1.485 64.630 63.100 0.075 0.000 0.843 46 P CB -0.271 31.455 31.700 0.043 0.000 0.787 47 E N -1.071 119.140 120.200 0.019 0.000 2.511 47 E HA -0.082 4.268 4.350 0.000 0.000 0.196 47 E C 0.469 176.850 176.600 -0.364 0.000 1.066 47 E CA 0.711 57.013 56.400 -0.163 0.000 0.871 47 E CB -0.803 28.759 29.700 -0.232 0.000 0.863 47 E HN 0.325 nan 8.360 nan 0.000 0.520 48 F N 0.870 120.833 119.950 0.021 0.000 2.724 48 F HA 0.303 4.830 4.527 0.000 0.000 0.310 48 F C 0.679 176.497 175.800 0.030 0.000 1.107 48 F CA -0.457 57.561 58.000 0.029 0.000 1.218 48 F CB 0.728 39.753 39.000 0.042 0.000 1.042 48 F HN -0.170 nan 8.300 nan 0.000 0.540 49 Q N 0.089 119.962 119.800 0.123 0.000 2.266 49 Q HA 0.380 4.720 4.340 0.000 0.000 0.261 49 Q C 0.041 176.035 176.000 -0.009 0.000 0.985 49 Q CA -0.672 55.167 55.803 0.061 0.000 0.873 49 Q CB 2.141 30.909 28.738 0.049 0.000 1.306 49 Q HN 0.037 nan 8.270 nan 0.000 0.447 50 S N 0.565 116.230 115.700 -0.060 0.000 2.579 50 S HA 0.132 4.602 4.470 0.000 0.000 0.275 50 S C 0.497 175.044 174.600 -0.087 0.000 1.345 50 S CA -0.152 57.996 58.200 -0.086 0.000 1.031 50 S CB 0.409 63.523 63.200 -0.142 0.000 0.892 50 S HN 0.522 nan 8.310 nan 0.000 0.529 51 R N 2.996 123.455 120.500 -0.069 0.000 2.472 51 R HA 0.283 4.623 4.340 0.000 0.000 0.279 51 R C 1.077 177.343 176.300 -0.057 0.000 0.953 51 R CA 0.096 56.161 56.100 -0.058 0.000 1.088 51 R CB -0.368 29.905 30.300 -0.044 0.000 1.197 51 R HN 0.638 nan 8.270 nan 0.000 0.536 52 I N 1.310 121.840 120.570 -0.068 0.000 2.405 52 I HA 0.021 4.191 4.170 0.000 0.000 0.236 52 I C -0.677 175.406 176.117 -0.057 0.000 1.071 52 I CA 0.304 61.570 61.300 -0.056 0.000 1.398 52 I CB -1.322 36.647 38.000 -0.052 0.000 1.162 52 I HN 0.044 nan 8.210 nan 0.000 0.432 60 I N 3.999 124.582 120.570 0.021 0.000 2.301 60 I HA 0.302 4.472 4.170 0.000 0.000 0.292 60 I C -2.128 173.965 176.117 -0.041 0.000 1.046 60 I CA -1.988 59.322 61.300 0.016 0.000 1.282 60 I CB 0.028 38.084 38.000 0.094 0.000 1.409 60 I HN -0.119 nan 8.210 nan 0.000 0.484 61 P HA 0.144 nan 4.420 nan 0.000 0.272 61 P C -0.106 177.118 177.300 -0.126 0.000 1.223 61 P CA -0.302 62.750 63.100 -0.080 0.000 0.784 61 P CB 0.967 32.620 31.700 -0.077 0.000 0.923 62 E N 0.173 120.296 120.200 -0.127 0.000 2.392 62 E HA 0.107 4.457 4.350 0.000 0.000 0.264 62 E C -0.122 176.369 176.600 -0.183 0.000 1.024 62 E CA -0.507 55.790 56.400 -0.171 0.000 0.903 62 E CB 0.869 30.493 29.700 -0.126 0.000 0.963 62 E HN 0.179 nan 8.360 nan 0.000 0.432 63 V N 3.864 123.611 119.914 -0.279 0.000 2.572 63 V HA 0.042 4.162 4.120 0.000 0.000 0.291 63 V C 0.113 176.113 176.094 -0.157 0.000 1.039 63 V CA 0.205 62.336 62.300 -0.282 0.000 1.055 63 V CB 0.883 32.385 31.823 -0.534 0.000 0.969 63 V HN 0.809 nan 8.190 nan 0.000 0.482 64 T N 4.287 118.829 114.554 -0.020 0.000 2.928 64 T HA 0.352 4.702 4.350 0.000 0.000 0.284 64 T C 0.819 175.671 174.700 0.253 0.000 1.008 64 T CA -0.586 61.573 62.100 0.098 0.000 1.057 64 T CB 1.488 70.388 68.868 0.053 0.000 1.018 64 T HN 0.518 nan 8.240 nan 0.000 0.493 65 L N 0.759 122.162 121.223 0.300 0.000 2.265 65 L HA 0.025 4.365 4.340 0.000 0.000 0.215 65 L C 1.949 178.964 176.870 0.242 0.000 1.117 65 L CA 1.723 56.739 54.840 0.294 0.000 0.782 65 L CB -0.734 41.429 42.059 0.173 0.000 0.914 65 L HN 0.909 nan 8.230 nan 0.000 0.441 66 D N -1.156 119.360 120.400 0.194 0.000 2.234 66 D HA -0.162 4.478 4.640 0.000 0.000 0.205 66 D C 1.646 178.092 176.300 0.242 0.000 0.962 66 D CA 0.795 54.905 54.000 0.184 0.000 0.855 66 D CB 0.089 40.962 40.800 0.122 0.000 0.951 66 D HN 0.340 nan 8.370 nan 0.000 0.500 67 D N -0.200 120.336 120.400 0.227 0.000 2.182 67 D HA -0.155 4.485 4.640 0.000 0.000 0.201 67 D C 1.978 178.557 176.300 0.466 0.000 0.986 67 D CA 0.712 54.883 54.000 0.285 0.000 0.847 67 D CB -0.066 40.828 40.800 0.156 0.000 0.942 67 D HN 0.336 nan 8.370 nan 0.000 0.467 68 M N 0.106 119.979 119.600 0.455 0.000 2.132 68 M HA -0.092 4.389 4.480 0.000 0.000 0.263 68 M C 2.188 178.783 176.300 0.493 0.000 1.065 68 M CA 0.907 56.550 55.300 0.573 0.000 1.122 68 M CB -0.825 32.026 32.600 0.419 0.000 1.365 68 M HN -0.013 nan 8.290 nan 0.000 0.411 69 R N -0.727 119.988 120.500 0.358 0.000 2.092 69 R HA -0.202 4.138 4.340 0.000 0.000 0.231 69 R C 2.155 178.606 176.300 0.253 0.000 1.119 69 R CA 1.495 57.763 56.100 0.279 0.000 0.970 69 R CB -0.378 30.056 30.300 0.223 0.000 0.864 69 R HN 0.530 nan 8.270 nan 0.000 0.440 70 W N 1.401 122.756 121.300 0.092 0.000 2.402 70 W HA 0.067 4.727 4.660 0.000 0.000 0.286 70 W C 0.272 176.774 176.519 -0.028 0.000 1.221 70 W CA 0.890 58.255 57.345 0.032 0.000 1.257 70 W CB -0.139 29.336 29.460 0.024 0.000 1.120 70 W HN 0.026 nan 8.180 nan 0.000 0.551 71 A N 1.438 124.141 122.820 -0.194 0.000 2.388 71 A HA 0.113 4.433 4.320 0.000 0.000 0.257 71 A C 0.777 177.999 177.584 -0.603 0.000 1.095 71 A CA 0.340 51.956 52.037 -0.703 0.000 0.791 71 A CB 0.243 18.751 19.000 -0.820 0.000 1.029 71 A HN 0.359 nan 8.150 nan 0.000 0.489 72 D N 1.125 121.147 120.400 -0.629 0.000 2.366 72 D HA 0.196 4.836 4.640 0.000 0.000 0.205 72 D C 0.791 176.887 176.300 -0.341 0.000 1.022 72 D CA 1.373 55.147 54.000 -0.377 0.000 0.868 72 D CB 0.633 41.243 40.800 -0.315 0.000 0.953 72 D HN 0.688 nan 8.370 nan 0.000 0.514 73 G N -0.228 108.253 108.800 -0.532 0.000 2.690 73 G HA2 0.532 4.493 3.960 0.000 0.000 0.293 73 G HA3 0.532 4.493 3.960 0.000 0.000 0.293 73 G C -1.629 172.908 174.900 -0.605 0.000 1.399 73 G CA -0.659 44.212 45.100 -0.382 0.000 0.890 73 G HN -0.092 nan 8.290 nan 0.000 0.485 74 F N 0.020 119.925 119.950 -0.075 0.000 2.563 74 F HA 0.729 5.256 4.527 0.000 0.000 0.316 74 F C 0.373 176.122 175.800 -0.084 0.000 1.076 74 F CA -0.844 57.123 58.000 -0.055 0.000 0.921 74 F CB 3.026 41.987 39.000 -0.065 0.000 1.209 74 F HN 0.657 nan 8.300 nan 0.000 0.462 75 A N 4.042 126.969 122.820 0.177 0.000 2.409 75 A HA 0.768 5.088 4.320 0.000 0.000 0.300 75 A C -1.033 176.762 177.584 0.352 0.000 1.273 75 A CA -0.356 51.800 52.037 0.198 0.000 0.774 75 A CB 0.051 19.144 19.000 0.154 0.000 1.144 75 A HN 0.719 nan 8.150 nan 0.000 0.472 76 I N 2.288 122.947 120.570 0.147 0.000 2.354 76 I HA 0.636 4.806 4.170 0.000 0.000 0.292 76 I C 0.720 176.671 176.117 -0.277 0.000 0.989 76 I CA -0.214 61.108 61.300 0.036 0.000 1.188 76 I CB 2.188 40.184 38.000 -0.006 0.000 1.342 76 I HN 0.666 nan 8.210 nan 0.000 0.457 77 G N 3.038 111.454 108.800 -0.640 0.000 2.660 77 G HA2 0.687 4.647 3.960 0.000 0.000 0.294 77 G HA3 0.687 4.647 3.960 0.000 0.000 0.294 77 G C -1.604 173.022 174.900 -0.456 0.000 1.369 77 G CA -0.538 43.809 45.100 -1.255 0.000 0.912 77 G HN 0.521 nan 8.290 nan 0.000 0.479 78 S N 0.619 116.126 115.700 -0.322 0.000 2.560 78 S HA 0.635 5.105 4.470 0.000 0.000 0.283 78 S C -3.159 171.407 174.600 -0.056 0.000 1.141 78 S CA -0.817 57.342 58.200 -0.068 0.000 0.902 78 S CB 2.345 65.504 63.200 -0.069 0.000 1.104 78 S HN 0.479 nan 8.310 nan 0.000 0.454 79 P HA 0.110 nan 4.420 nan 0.000 0.268 79 P C -0.005 177.247 177.300 -0.080 0.000 1.205 79 P CA 0.145 63.240 63.100 -0.009 0.000 0.771 79 P CB 0.149 31.879 31.700 0.050 0.000 0.858 80 T N 3.524 117.998 114.554 -0.134 0.000 2.928 80 T HA 0.058 4.409 4.350 0.000 0.000 0.305 80 T C 0.393 174.938 174.700 -0.257 0.000 1.035 80 T CA -0.157 61.834 62.100 -0.181 0.000 1.145 80 T CB -0.470 68.284 68.868 -0.190 0.000 0.963 80 T HN 0.200 nan 8.240 nan 0.000 0.545 81 R N 4.879 125.207 120.500 -0.286 0.000 2.587 81 R HA 0.151 4.491 4.340 0.000 0.000 0.283 81 R C -0.691 175.387 176.300 -0.371 0.000 1.472 81 R CA -0.468 55.346 56.100 -0.477 0.000 1.578 81 R CB -0.462 29.658 30.300 -0.300 0.000 1.130 81 R HN 0.968 nan 8.270 nan 0.000 0.602 82 Y N -0.153 120.113 120.300 -0.057 0.000 3.178 82 Y HA -0.306 4.244 4.550 0.000 0.000 0.200 82 Y C 1.317 177.181 175.900 -0.060 0.000 1.427 82 Y CA 0.584 58.653 58.100 -0.051 0.000 1.250 82 Y CB -1.965 36.467 38.460 -0.047 0.000 1.421 82 Y HN 0.825 nan 8.280 nan 0.000 0.506 83 G N -0.888 107.908 108.800 -0.006 0.000 2.234 83 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 83 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 83 G C 0.112 174.974 174.900 -0.063 0.000 0.987 83 G CA 0.312 45.392 45.100 -0.034 0.000 0.625 83 G HN 0.608 nan 8.290 nan 0.000 0.532 84 N N 0.050 118.711 118.700 -0.064 0.000 2.402 84 N HA 0.643 5.383 4.740 0.000 0.000 0.294 84 N C 0.845 176.279 175.510 -0.126 0.000 1.203 84 N CA -0.395 52.602 53.050 -0.088 0.000 0.838 84 N CB 1.054 39.504 38.487 -0.061 0.000 1.306 84 N HN 0.477 nan 8.380 nan 0.000 0.510 85 M N 0.381 119.896 119.600 -0.141 0.000 2.167 85 M HA 0.374 4.854 4.480 0.000 0.000 0.300 85 M C 0.044 176.217 176.300 -0.212 0.000 1.171 85 M CA -0.017 55.181 55.300 -0.170 0.000 1.171 85 M CB 0.304 32.805 32.600 -0.165 0.000 1.396 85 M HN 0.374 nan 8.290 nan 0.000 0.466 86 A N 1.307 123.941 122.820 -0.311 0.000 2.351 86 A HA 0.486 4.807 4.320 0.000 0.000 0.257 86 A C 1.224 178.548 177.584 -0.434 0.000 1.087 86 A CA -0.065 51.681 52.037 -0.485 0.000 0.798 86 A CB -0.078 18.311 19.000 -1.020 0.000 1.033 86 A HN 1.077 nan 8.150 nan 0.000 0.488 87 G N 1.214 109.801 108.800 -0.355 0.000 2.450 87 G HA2 -0.052 3.908 3.960 0.000 0.000 0.220 87 G HA3 -0.052 3.908 3.960 0.000 0.000 0.220 87 G C 1.373 176.150 174.900 -0.205 0.000 1.130 87 G CA 1.405 46.372 45.100 -0.222 0.000 0.760 87 G HN 1.149 nan 8.290 nan 0.000 0.557 88 G N 0.893 109.497 108.800 -0.327 0.000 2.459 88 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 88 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 88 G C 1.727 176.595 174.900 -0.053 0.000 1.183 88 G CA 1.083 46.112 45.100 -0.118 0.000 0.776 88 G HN 0.409 nan 8.290 nan 0.000 0.552 89 L N 0.392 121.525 121.223 -0.150 0.000 2.093 89 L HA 0.150 4.490 4.340 0.000 0.000 0.208 89 L C 2.592 179.443 176.870 -0.032 0.000 1.085 89 L CA 2.079 56.891 54.840 -0.046 0.000 0.755 89 L CB -0.399 41.605 42.059 -0.090 0.000 0.904 89 L HN 0.154 nan 8.230 nan 0.000 0.435 90 K N -0.977 119.362 120.400 -0.102 0.000 2.097 90 K HA -0.094 4.226 4.320 0.000 0.000 0.205 90 K C 1.903 178.473 176.600 -0.050 0.000 1.050 90 K CA 1.998 58.230 56.287 -0.091 0.000 0.938 90 K CB -0.596 31.840 32.500 -0.107 0.000 0.718 90 K HN 0.381 nan 8.250 nan 0.000 0.442 91 T N 0.334 114.874 114.554 -0.022 0.000 2.777 91 T HA -0.106 4.244 4.350 0.000 0.000 0.266 91 T C 1.451 176.176 174.700 0.042 0.000 1.040 91 T CA 1.361 63.465 62.100 0.006 0.000 1.141 91 T CB -0.462 68.418 68.868 0.020 0.000 0.868 91 T HN 0.298 nan 8.240 nan 0.000 0.444 92 F N 1.744 121.662 119.950 -0.053 0.000 2.171 92 F HA 0.038 4.565 4.527 0.000 0.000 0.300 92 F C 1.766 177.540 175.800 -0.042 0.000 1.090 92 F CA 0.994 58.969 58.000 -0.041 0.000 1.293 92 F CB -0.465 38.503 39.000 -0.054 0.000 1.013 92 F HN 0.047 nan 8.300 nan 0.000 0.486 93 L N -0.108 120.999 121.223 -0.193 0.000 2.376 93 L HA -0.134 4.206 4.340 0.000 0.000 0.219 93 L C 1.563 178.372 176.870 -0.102 0.000 1.133 93 L CA 0.782 55.453 54.840 -0.281 0.000 0.816 93 L CB -0.671 41.189 42.059 -0.330 0.000 0.933 93 L HN 0.050 nan 8.230 nan 0.000 0.449 94 D N -0.923 119.424 120.400 -0.089 0.000 2.277 94 D HA -0.111 4.529 4.640 0.000 0.000 0.208 94 D C 2.184 178.449 176.300 -0.058 0.000 0.962 94 D CA 1.497 55.468 54.000 -0.048 0.000 0.865 94 D CB -0.014 40.758 40.800 -0.046 0.000 0.939 94 D HN 0.322 nan 8.370 nan 0.000 0.510 95 T N -1.763 112.714 114.554 -0.129 0.000 3.118 95 T HA -0.065 4.285 4.350 0.000 0.000 0.260 95 T C 1.594 176.235 174.700 -0.099 0.000 1.139 95 T CA 1.007 63.040 62.100 -0.111 0.000 1.085 95 T CB -0.489 68.307 68.868 -0.119 0.000 0.934 95 T HN 0.083 nan 8.240 nan 0.000 0.518 96 T N -1.437 113.063 114.554 -0.090 0.000 3.272 96 T HA 0.579 4.929 4.350 0.000 0.000 0.250 96 T C 1.966 176.840 174.700 0.290 0.000 1.082 96 T CA 0.226 62.368 62.100 0.071 0.000 0.968 96 T CB -0.262 68.644 68.868 0.063 0.000 1.015 96 T HN 0.396 nan 8.240 nan 0.000 0.563 97 A N 1.930 124.858 122.820 0.180 0.000 1.948 97 A HA 0.004 4.324 4.320 0.000 0.000 0.220 97 A C 2.004 179.730 177.584 0.238 0.000 1.177 97 A CA 1.542 53.697 52.037 0.197 0.000 0.636 97 A CB -0.709 18.348 19.000 0.095 0.000 0.815 97 A HN 0.600 nan 8.150 nan 0.000 0.449 98 I N -0.187 120.483 120.570 0.166 0.000 2.226 98 I HA -0.227 3.943 4.170 0.000 0.000 0.245 98 I C 2.228 178.430 176.117 0.141 0.000 1.100 98 I CA 1.063 62.441 61.300 0.130 0.000 1.374 98 I CB -0.506 37.551 38.000 0.096 0.000 1.057 98 I HN 0.240 nan 8.210 nan 0.000 0.413 99 L N -1.306 120.043 121.223 0.210 0.000 2.201 99 L HA -0.176 4.164 4.340 0.000 0.000 0.212 99 L C 2.394 179.386 176.870 0.202 0.000 1.105 99 L CA 1.121 56.113 54.840 0.254 0.000 0.775 99 L CB -0.611 41.671 42.059 0.372 0.000 0.913 99 L HN 0.444 nan 8.230 nan 0.000 0.440 100 W N 1.585 122.823 121.300 -0.103 0.000 2.407 100 W HA -0.148 4.512 4.660 0.000 0.000 0.305 100 W C 2.419 178.758 176.519 -0.300 0.000 1.196 100 W CA 1.200 58.194 57.345 -0.585 0.000 1.311 100 W CB 0.009 29.017 29.460 -0.753 0.000 1.135 100 W HN -0.133 nan 8.180 nan 0.000 0.514 101 K N -0.453 119.847 120.400 -0.167 0.000 2.211 101 K HA -0.161 4.159 4.320 0.000 0.000 0.204 101 K C 0.758 177.167 176.600 -0.318 0.000 1.047 101 K CA 1.596 57.688 56.287 -0.325 0.000 0.935 101 K CB -0.245 32.229 32.500 -0.043 0.000 0.728 101 K HN 0.099 nan 8.250 nan 0.000 0.452 102 D N -0.169 120.114 120.400 -0.194 0.000 2.395 102 D HA 0.040 4.680 4.640 0.000 0.000 0.213 102 D C -0.451 175.769 176.300 -0.133 0.000 1.110 102 D CA 0.016 53.934 54.000 -0.136 0.000 0.835 102 D CB 0.276 41.047 40.800 -0.048 0.000 0.965 102 D HN 0.017 nan 8.370 nan 0.000 0.505 103 N N 0.358 118.945 118.700 -0.188 0.000 2.727 103 N HA -0.147 4.593 4.740 0.000 0.000 0.249 103 N C 1.121 176.660 175.510 0.048 0.000 1.048 103 N CA 0.221 53.209 53.050 -0.104 0.000 0.714 103 N CB -1.280 37.082 38.487 -0.208 0.000 0.959 103 N HN 0.119 nan 8.380 nan 0.000 0.544 104 V N -0.131 119.841 119.914 0.097 0.000 2.307 104 V HA -0.142 3.978 4.120 0.000 0.000 0.245 104 V C 2.168 178.397 176.094 0.225 0.000 1.045 104 V CA 1.569 63.961 62.300 0.154 0.000 1.024 104 V CB -0.102 31.825 31.823 0.174 0.000 0.651 104 V HN 0.414 nan 8.190 nan 0.000 0.449 105 L N -1.432 119.974 121.223 0.305 0.000 2.611 105 L HA 0.171 4.511 4.340 0.000 0.000 0.229 105 L C 0.735 177.772 176.870 0.278 0.000 1.137 105 L CA -0.174 54.859 54.840 0.321 0.000 0.901 105 L CB -0.504 41.740 42.059 0.309 0.000 1.098 105 L HN 0.310 nan 8.230 nan 0.000 0.456 106 Y N 1.214 121.594 120.300 0.132 0.000 2.620 106 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 106 Y C 1.457 177.400 175.900 0.073 0.000 1.186 106 Y CA 1.182 59.330 58.100 0.080 0.000 1.467 106 Y CB 0.743 39.213 38.460 0.015 0.000 1.262 106 Y HN 0.255 nan 8.280 nan 0.000 0.550 107 G N 3.764 112.406 108.800 -0.263 0.000 2.253 107 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 107 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 107 G C 0.084 174.971 174.900 -0.022 0.000 0.998 107 G CA 0.032 45.062 45.100 -0.118 0.000 0.621 107 G HN 0.485 nan 8.290 nan 0.000 0.524 108 K N 2.136 122.569 120.400 0.055 0.000 2.401 108 K HA 0.332 4.652 4.320 0.000 0.000 0.278 108 K C -2.231 174.431 176.600 0.103 0.000 1.018 108 K CA -1.407 54.954 56.287 0.124 0.000 0.981 108 K CB 1.106 33.799 32.500 0.322 0.000 0.933 108 K HN 0.297 nan 8.250 nan 0.000 0.477 109 P HA 0.135 nan 4.420 nan 0.000 0.275 109 P C -0.562 176.795 177.300 0.095 0.000 1.228 109 P CA -0.385 62.736 63.100 0.035 0.000 0.786 109 P CB 1.129 32.820 31.700 -0.015 0.000 0.927 110 V N 1.721 121.628 119.914 -0.012 0.000 2.841 110 V HA 0.577 4.697 4.120 0.000 0.000 0.310 110 V C -0.870 175.025 176.094 -0.332 0.000 1.090 110 V CA -0.316 61.900 62.300 -0.141 0.000 0.930 110 V CB 2.310 33.984 31.823 -0.249 0.000 1.014 110 V HN 0.723 nan 8.190 nan 0.000 0.425 111 T N 5.843 120.161 114.554 -0.392 0.000 2.908 111 T HA 0.788 5.138 4.350 0.000 0.000 0.290 111 T C -1.389 173.047 174.700 -0.441 0.000 1.034 111 T CA -0.252 61.659 62.100 -0.316 0.000 1.010 111 T CB 1.053 69.868 68.868 -0.088 0.000 1.068 111 T HN 0.453 nan 8.240 nan 0.000 0.481 112 F N 4.011 124.057 119.950 0.160 0.000 2.532 112 F HA 0.733 5.260 4.527 0.000 0.000 0.321 112 F C -0.364 175.583 175.800 0.245 0.000 1.089 112 F CA -1.054 57.033 58.000 0.144 0.000 0.926 112 F CB 1.628 40.662 39.000 0.057 0.000 1.168 112 F HN 0.575 nan 8.300 nan 0.000 0.459 113 F N -0.371 119.708 119.950 0.215 0.000 2.599 113 F HA 0.898 5.425 4.527 0.000 0.000 0.311 113 F C -0.574 175.295 175.800 0.115 0.000 1.076 113 F CA -0.957 57.126 58.000 0.138 0.000 0.937 113 F CB 1.695 40.743 39.000 0.080 0.000 1.282 113 F HN 0.507 nan 8.300 nan 0.000 0.460 114 T N -0.113 114.545 114.554 0.172 0.000 2.647 114 T HA 0.546 4.896 4.350 0.000 0.000 0.295 114 T C -2.185 172.563 174.700 0.081 0.000 1.126 114 T CA -0.396 61.723 62.100 0.031 0.000 1.040 114 T CB 1.841 70.687 68.868 -0.036 0.000 1.472 114 T HN 0.970 nan 8.240 nan 0.000 0.500 115 E N 0.015 120.203 120.200 -0.020 0.000 2.352 115 E HA 0.627 4.977 4.350 0.000 0.000 0.280 115 E C -1.968 174.526 176.600 -0.176 0.000 0.930 115 E CA -0.672 55.718 56.400 -0.017 0.000 0.765 115 E CB 1.926 31.676 29.700 0.082 0.000 1.219 115 E HN 0.970 nan 8.360 nan 0.000 0.434 116 A N 1.812 124.467 122.820 -0.274 0.000 2.549 116 A HA 0.509 4.829 4.320 0.000 0.000 0.297 116 A C 0.451 177.998 177.584 -0.062 0.000 1.061 116 A CA 0.105 51.968 52.037 -0.291 0.000 0.690 116 A CB 1.340 19.960 19.000 -0.633 0.000 1.287 116 A HN 0.619 nan 8.150 nan 0.000 0.402 117 S N 0.297 115.987 115.700 -0.017 0.000 2.371 117 S HA 0.036 4.506 4.470 0.000 0.000 0.221 117 S C 1.139 175.764 174.600 0.042 0.000 1.036 117 S CA 1.427 59.642 58.200 0.026 0.000 0.965 117 S CB -0.950 62.264 63.200 0.023 0.000 0.845 117 S HN 1.533 nan 8.310 nan 0.000 0.475 118 T N -0.273 114.308 114.554 0.045 0.000 2.828 118 T HA 0.477 4.827 4.350 0.000 0.000 0.290 118 T C 1.126 175.866 174.700 0.066 0.000 1.019 118 T CA -0.134 61.989 62.100 0.038 0.000 1.031 118 T CB 1.326 70.217 68.868 0.037 0.000 1.001 118 T HN 0.074 nan 8.240 nan 0.000 0.531 119 V N 0.573 120.433 119.914 -0.090 0.000 2.427 119 V HA -0.077 4.043 4.120 0.000 0.000 0.248 119 V C 0.909 176.728 176.094 -0.458 0.000 1.051 119 V CA 1.371 63.461 62.300 -0.351 0.000 1.048 119 V CB -0.813 30.690 31.823 -0.533 0.000 0.666 119 V HN 0.945 nan 8.190 nan 0.000 0.456 120 H N -0.789 118.344 119.070 0.105 0.000 2.587 120 H HA 0.447 5.003 4.556 0.000 0.000 0.245 120 H C 0.892 176.295 175.328 0.124 0.000 1.238 120 H CA 0.403 56.525 56.048 0.124 0.000 0.963 120 H CB 0.328 30.124 29.762 0.057 0.000 1.904 120 H HN 0.409 nan 8.280 nan 0.000 0.584 121 G N 0.004 108.928 108.800 0.208 0.000 4.098 121 G HA2 0.408 4.368 3.960 0.000 0.000 0.300 121 G HA3 0.408 4.368 3.960 0.000 0.000 0.300 121 G C 0.903 175.800 174.900 -0.004 0.000 1.187 121 G CA -0.122 45.032 45.100 0.089 0.000 0.964 121 G HN 0.527 nan 8.290 nan 0.000 0.559 122 G N -0.334 108.468 108.800 0.003 0.000 2.161 122 G HA2 -0.169 3.791 3.960 0.000 0.000 0.140 122 G HA3 -0.169 3.791 3.960 0.000 0.000 0.140 122 G C 0.571 175.385 174.900 -0.144 0.000 1.040 122 G CA -0.090 44.956 45.100 -0.091 0.000 0.735 122 G HN 0.460 nan 8.290 nan 0.000 0.496 123 H N 0.076 119.142 119.070 -0.006 0.000 2.512 123 H HA 0.113 4.669 4.556 0.000 0.000 0.279 123 H C 2.064 177.375 175.328 -0.028 0.000 0.999 123 H CA 1.545 57.599 56.048 0.010 0.000 1.283 123 H CB 0.690 30.478 29.762 0.043 0.000 1.421 123 H HN 0.646 nan 8.280 nan 0.000 0.554 124 E N -0.109 120.085 120.200 -0.010 0.000 2.280 124 E HA -0.034 4.316 4.350 0.000 0.000 0.197 124 E C 2.241 178.613 176.600 -0.380 0.000 0.913 124 E CA 0.794 57.006 56.400 -0.313 0.000 0.995 124 E CB 0.150 29.630 29.700 -0.366 0.000 0.991 124 E HN 0.282 nan 8.360 nan 0.000 0.484 125 T N -0.097 114.320 114.554 -0.227 0.000 2.833 125 T HA -0.141 4.209 4.350 0.000 0.000 0.269 125 T C 2.016 176.624 174.700 -0.153 0.000 1.054 125 T CA 1.652 63.644 62.100 -0.179 0.000 1.135 125 T CB -0.697 68.109 68.868 -0.103 0.000 0.869 125 T HN -0.029 nan 8.240 nan 0.000 0.466 126 T N 2.320 116.792 114.554 -0.136 0.000 2.708 126 T HA 0.063 4.413 4.350 0.000 0.000 0.266 126 T C 1.921 176.526 174.700 -0.158 0.000 1.037 126 T CA 1.350 63.371 62.100 -0.132 0.000 1.146 126 T CB -0.464 68.332 68.868 -0.121 0.000 0.865 126 T HN 0.396 nan 8.240 nan 0.000 0.435 127 I N 0.458 120.946 120.570 -0.135 0.000 2.315 127 I HA -0.092 4.078 4.170 0.000 0.000 0.248 127 I C 2.234 178.226 176.117 -0.207 0.000 1.117 127 I CA 0.659 61.877 61.300 -0.136 0.000 1.404 127 I CB -0.262 37.776 38.000 0.065 0.000 1.071 127 I HN 0.136 nan 8.210 nan 0.000 0.419 128 L N 0.490 121.618 121.223 -0.159 0.000 2.093 128 L HA -0.169 4.171 4.340 0.000 0.000 0.208 128 L C 2.675 179.480 176.870 -0.108 0.000 1.085 128 L CA 2.326 57.107 54.840 -0.097 0.000 0.755 128 L CB -0.782 41.215 42.059 -0.103 0.000 0.904 128 L HN 0.413 nan 8.230 nan 0.000 0.435 129 T N -4.255 110.216 114.554 -0.138 0.000 2.942 129 T HA -0.133 4.217 4.350 0.000 0.000 0.265 129 T C 1.888 176.491 174.700 -0.161 0.000 1.062 129 T CA 1.157 63.187 62.100 -0.115 0.000 1.139 129 T CB -0.425 68.384 68.868 -0.099 0.000 0.883 129 T HN 0.279 nan 8.240 nan 0.000 0.468 130 M N 2.396 121.824 119.600 -0.286 0.000 2.213 130 M HA -0.053 4.427 4.480 0.000 0.000 0.263 130 M C 2.626 178.590 176.300 -0.559 0.000 1.062 130 M CA 1.691 56.734 55.300 -0.429 0.000 1.105 130 M CB -0.431 31.819 32.600 -0.583 0.000 1.385 130 M HN 0.559 nan 8.290 nan 0.000 0.417 131 S N -0.829 114.533 115.700 -0.563 0.000 2.481 131 S HA -0.080 4.390 4.470 0.000 0.000 0.231 131 S C 1.787 176.496 174.600 0.182 0.000 0.996 131 S CA 1.161 59.161 58.200 -0.334 0.000 0.942 131 S CB -1.062 62.063 63.200 -0.125 0.000 0.768 131 S HN 0.591 nan 8.310 nan 0.000 0.520 132 T N -1.345 113.340 114.554 0.218 0.000 2.833 132 T HA -0.192 4.158 4.350 0.000 0.000 0.269 132 T C 1.517 176.488 174.700 0.452 0.000 1.054 132 T CA 1.149 63.487 62.100 0.398 0.000 1.135 132 T CB -1.041 67.940 68.868 0.189 0.000 0.869 132 T HN 0.501 nan 8.240 nan 0.000 0.466 133 Y N 2.368 122.764 120.300 0.159 0.000 2.207 133 Y HA -0.023 4.527 4.550 0.000 0.000 0.287 133 Y C 2.698 178.745 175.900 0.245 0.000 1.156 133 Y CA 1.084 59.268 58.100 0.140 0.000 1.182 133 Y CB -0.710 37.750 38.460 -0.001 0.000 0.979 133 Y HN 0.320 nan 8.280 nan 0.000 0.521 134 A N -0.854 122.153 122.820 0.312 0.000 1.930 134 A HA -0.161 4.159 4.320 0.000 0.000 0.217 134 A C 1.893 179.507 177.584 0.050 0.000 1.175 134 A CA 1.517 53.636 52.037 0.137 0.000 0.627 134 A CB -1.254 17.794 19.000 0.080 0.000 0.815 134 A HN 0.646 nan 8.150 nan 0.000 0.443 135 Y N -0.558 119.845 120.300 0.171 0.000 2.181 135 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 135 Y C 2.615 178.561 175.900 0.078 0.000 1.146 135 Y CA 1.786 59.941 58.100 0.093 0.000 1.164 135 Y CB -0.406 38.087 38.460 0.054 0.000 0.982 135 Y HN 0.446 nan 8.280 nan 0.000 0.515 136 H N -2.276 116.952 119.070 0.265 0.000 2.428 136 H HA -0.089 4.467 4.556 0.000 0.000 0.296 136 H C 1.425 176.925 175.328 0.287 0.000 1.062 136 H CA 1.379 57.571 56.048 0.238 0.000 1.350 136 H CB -0.204 29.625 29.762 0.113 0.000 1.403 136 H HN 0.324 nan 8.280 nan 0.000 0.533 137 F N 0.133 120.164 119.950 0.137 0.000 2.789 137 F HA 0.170 4.697 4.527 0.000 0.000 0.300 137 F C 1.714 177.535 175.800 0.035 0.000 1.132 137 F CA 0.706 58.763 58.000 0.095 0.000 1.404 137 F CB 0.305 39.217 39.000 -0.147 0.000 1.114 137 F HN 0.200 nan 8.300 nan 0.000 0.584 138 G N 1.158 110.015 108.800 0.094 0.000 2.176 138 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 138 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 138 G C 0.207 174.875 174.900 -0.386 0.000 1.024 138 G CA -0.026 44.926 45.100 -0.247 0.000 0.755 138 G HN 0.249 nan 8.290 nan 0.000 0.507 139 M N 0.639 120.156 119.600 -0.138 0.000 2.216 139 M HA 0.493 4.973 4.480 0.000 0.000 0.356 139 M C 1.245 177.464 176.300 -0.136 0.000 1.205 139 M CA -0.706 54.529 55.300 -0.107 0.000 1.122 139 M CB 1.114 33.706 32.600 -0.014 0.000 1.571 139 M HN 0.331 nan 8.290 nan 0.000 0.464 140 I N 1.113 121.616 120.570 -0.112 0.000 2.471 140 I HA 0.360 4.530 4.170 0.000 0.000 0.286 140 I C -0.679 175.404 176.117 -0.057 0.000 1.079 140 I CA -0.328 60.913 61.300 -0.098 0.000 1.398 140 I CB 0.252 38.208 38.000 -0.074 0.000 1.403 140 I HN 0.564 nan 8.210 nan 0.000 0.530 141 I N 6.701 127.239 120.570 -0.054 0.000 2.371 141 I HA 0.206 4.377 4.170 0.000 0.000 0.290 141 I C -0.238 175.895 176.117 0.027 0.000 1.028 141 I CA -0.541 60.778 61.300 0.033 0.000 1.345 141 I CB 1.446 39.497 38.000 0.086 0.000 1.407 141 I HN 0.416 nan 8.210 nan 0.000 0.501 142 V N 8.595 128.519 119.914 0.016 0.000 2.293 142 V HA 0.312 4.432 4.120 0.000 0.000 0.275 142 V C -1.932 174.172 176.094 0.018 0.000 1.021 142 V CA -1.448 60.848 62.300 -0.007 0.000 0.815 142 V CB 0.725 32.517 31.823 -0.053 0.000 1.025 142 V HN 0.608 nan 8.190 nan 0.000 0.448 143 P HA 0.431 nan 4.420 nan 0.000 0.279 143 P C 0.786 178.071 177.300 -0.024 0.000 1.276 143 P CA -0.452 62.662 63.100 0.023 0.000 0.801 143 P CB 1.522 33.221 31.700 -0.002 0.000 1.127 144 I N -4.286 116.268 120.570 -0.026 0.000 3.526 144 I HA 0.292 4.463 4.170 0.000 0.000 0.294 144 I C 1.331 177.474 176.117 0.043 0.000 1.229 144 I CA 0.335 61.640 61.300 0.009 0.000 1.408 144 I CB -0.789 37.250 38.000 0.064 0.000 1.127 144 I HN 0.501 nan 8.210 nan 0.000 0.439 145 G N 2.384 111.111 108.800 -0.121 0.000 2.591 145 G HA2 -0.346 3.614 3.960 0.000 0.000 0.298 145 G HA3 -0.346 3.614 3.960 0.000 0.000 0.298 145 G C -0.273 174.348 174.900 -0.466 0.000 1.195 145 G CA 0.782 45.742 45.100 -0.232 0.000 0.989 145 G HN 0.496 nan 8.290 nan 0.000 0.551 146 Y N 1.741 121.979 120.300 -0.104 0.000 2.480 146 Y HA 0.503 5.053 4.550 0.000 0.000 0.356 146 Y C 1.737 177.597 175.900 -0.067 0.000 0.922 146 Y CA 0.317 58.262 58.100 -0.258 0.000 1.146 146 Y CB 0.678 38.802 38.460 -0.560 0.000 1.185 146 Y HN 0.710 nan 8.280 nan 0.000 0.624 147 G N 0.815 109.647 108.800 0.053 0.000 2.396 147 G HA2 -0.025 3.935 3.960 0.000 0.000 0.214 147 G HA3 -0.025 3.935 3.960 0.000 0.000 0.214 147 G C 0.646 175.392 174.900 -0.256 0.000 1.166 147 G CA 0.381 45.487 45.100 0.010 0.000 0.793 147 G HN 0.455 nan 8.290 nan 0.000 0.533 148 I N -2.668 117.578 120.570 -0.539 0.000 2.525 148 I HA 0.506 4.676 4.170 0.000 0.000 0.301 148 I C -2.024 174.031 176.117 -0.104 0.000 0.992 148 I CA -2.652 58.398 61.300 -0.416 0.000 1.162 148 I CB 2.279 39.875 38.000 -0.673 0.000 1.332 148 I HN -0.207 nan 8.210 nan 0.000 0.458 149 P HA -0.173 nan 4.420 nan 0.000 0.218 149 P C 0.913 178.292 177.300 0.132 0.000 1.146 149 P CA 1.373 64.551 63.100 0.131 0.000 0.820 149 P CB 0.120 31.850 31.700 0.051 0.000 0.778 150 E N -1.214 119.000 120.200 0.023 0.000 2.401 150 E HA -0.089 4.261 4.350 0.000 0.000 0.199 150 E C 1.708 178.322 176.600 0.023 0.000 1.023 150 E CA 0.635 57.047 56.400 0.020 0.000 0.859 150 E CB -0.797 28.892 29.700 -0.017 0.000 0.780 150 E HN 0.287 nan 8.360 nan 0.000 0.523 151 L N -1.156 120.063 121.223 -0.007 0.000 2.270 151 L HA 0.014 4.354 4.340 0.000 0.000 0.210 151 L C 1.324 178.178 176.870 -0.026 0.000 1.104 151 L CA 0.437 55.225 54.840 -0.087 0.000 0.804 151 L CB -0.040 41.871 42.059 -0.245 0.000 0.937 151 L HN 0.136 nan 8.230 nan 0.000 0.450 152 F N -0.304 119.755 119.950 0.180 0.000 2.293 152 F HA -0.081 4.447 4.527 0.000 0.000 0.297 152 F C 2.525 178.372 175.800 0.078 0.000 1.089 152 F CA 0.884 58.974 58.000 0.149 0.000 1.377 152 F CB -0.207 38.834 39.000 0.068 0.000 1.051 152 F HN 0.030 nan 8.300 nan 0.000 0.511 153 Q N -0.849 119.084 119.800 0.222 0.000 2.269 153 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 153 Q C 1.081 177.130 176.000 0.081 0.000 0.946 153 Q CA 0.587 56.468 55.803 0.129 0.000 0.877 153 Q CB -0.091 28.703 28.738 0.092 0.000 0.963 153 Q HN 0.138 nan 8.270 nan 0.000 0.472 154 T N 0.144 114.737 114.554 0.066 0.000 2.928 154 T HA 0.027 4.377 4.350 0.000 0.000 0.305 154 T C 1.009 175.726 174.700 0.028 0.000 1.035 154 T CA 0.696 62.816 62.100 0.033 0.000 1.145 154 T CB 0.766 69.644 68.868 0.016 0.000 0.963 154 T HN 0.384 nan 8.240 nan 0.000 0.545 155 T N 0.452 115.010 114.554 0.006 0.000 3.004 155 T HA 0.185 4.535 4.350 0.000 0.000 0.266 155 T C 1.525 176.195 174.700 -0.049 0.000 0.986 155 T CA 0.371 62.466 62.100 -0.007 0.000 0.902 155 T CB 0.229 69.098 68.868 0.002 0.000 1.118 155 T HN 0.580 nan 8.240 nan 0.000 0.522 156 T N 0.736 115.255 114.554 -0.058 0.000 3.234 156 T HA 0.581 4.931 4.350 0.000 0.000 0.235 156 T C 0.725 175.343 174.700 -0.137 0.000 0.971 156 T CA 0.771 62.813 62.100 -0.098 0.000 1.292 156 T CB 0.078 68.901 68.868 -0.076 0.000 0.994 156 T HN 0.551 nan 8.240 nan 0.000 0.412 157 G N -1.027 107.727 108.800 -0.078 0.000 2.638 157 G HA2 0.580 4.540 3.960 0.000 0.000 0.302 157 G HA3 0.580 4.540 3.960 0.000 0.000 0.302 157 G C -0.251 174.658 174.900 0.015 0.000 1.365 157 G CA -0.137 44.940 45.100 -0.038 0.000 0.987 157 G HN 1.041 nan 8.290 nan 0.000 0.495 158 G N -1.204 107.625 108.800 0.048 0.000 2.640 158 G HA2 0.615 4.575 3.960 0.000 0.000 0.686 158 G HA3 0.615 4.575 3.960 0.000 0.000 0.686 158 G C -0.037 174.873 174.900 0.018 0.000 1.229 158 G CA 0.098 45.230 45.100 0.054 0.000 0.796 158 G HN 2.310 nan 8.290 nan 0.000 0.654 159 G N 0.546 109.350 108.800 0.006 0.000 2.488 159 G HA2 0.872 4.832 3.960 0.000 0.000 0.301 159 G HA3 0.872 4.832 3.960 0.000 0.000 0.301 159 G C -1.838 172.954 174.900 -0.182 0.000 1.339 159 G CA 0.424 45.475 45.100 -0.082 0.000 0.803 159 G HN 0.734 nan 8.290 nan 0.000 0.482 160 P HA -0.089 nan 4.420 nan 0.000 0.220 160 P C 0.884 178.001 177.300 -0.304 0.000 1.148 160 P CA 1.238 64.023 63.100 -0.524 0.000 0.803 160 P CB 0.080 31.343 31.700 -0.729 0.000 0.782 161 Y N 0.167 120.444 120.300 -0.039 0.000 2.395 161 Y HA 0.246 4.797 4.550 0.000 0.000 0.293 161 Y C 1.780 177.733 175.900 0.088 0.000 1.123 161 Y CA 1.117 59.241 58.100 0.040 0.000 1.227 161 Y CB -0.246 38.247 38.460 0.056 0.000 1.012 161 Y HN 0.053 nan 8.280 nan 0.000 0.552 162 G N -1.307 107.619 108.800 0.210 0.000 2.339 162 G HA2 0.417 4.377 3.960 0.000 0.000 0.302 162 G HA3 0.417 4.377 3.960 0.000 0.000 0.302 162 G C -1.608 173.405 174.900 0.188 0.000 1.425 162 G CA -0.764 44.457 45.100 0.201 0.000 0.899 162 G HN 0.219 nan 8.290 nan 0.000 0.619 163 A N 0.088 123.017 122.820 0.181 0.000 2.477 163 A HA 0.747 5.067 4.320 0.000 0.000 0.246 163 A C 0.978 178.696 177.584 0.224 0.000 1.078 163 A CA 1.266 53.396 52.037 0.154 0.000 0.770 163 A CB -0.062 18.981 19.000 0.072 0.000 1.011 163 A HN 2.236 nan 8.150 nan 0.000 0.494 164 T N -0.279 114.399 114.554 0.206 0.000 2.838 164 T HA 0.650 5.000 4.350 0.000 0.000 0.292 164 T C -0.757 174.097 174.700 0.257 0.000 1.113 164 T CA -0.569 61.687 62.100 0.260 0.000 1.008 164 T CB 1.384 70.479 68.868 0.379 0.000 1.259 164 T HN 0.942 nan 8.240 nan 0.000 0.520 165 H N -0.565 118.603 119.070 0.165 0.000 2.679 165 H HA 0.713 5.269 4.556 0.000 0.000 0.360 165 H C -1.616 173.823 175.328 0.185 0.000 1.105 165 H CA -0.915 55.208 56.048 0.126 0.000 1.196 165 H CB 1.468 31.274 29.762 0.073 0.000 1.636 165 H HN 0.690 nan 8.280 nan 0.000 0.531 166 L N 4.700 125.620 121.223 -0.505 0.000 2.307 166 L HA 0.667 5.007 4.340 0.000 0.000 0.282 166 L C 0.436 177.022 176.870 -0.474 0.000 1.051 166 L CA 1.300 55.964 54.840 -0.292 0.000 0.804 166 L CB 0.813 42.751 42.059 -0.201 0.000 1.197 166 L HN 1.074 nan 8.230 nan 0.000 0.431 170 E N 0.999 121.275 120.200 0.127 0.000 2.340 170 E HA 0.004 4.354 4.350 0.000 0.000 0.194 170 E C -0.588 175.956 176.600 -0.093 0.000 0.996 170 E CA 0.519 56.950 56.400 0.051 0.000 0.869 170 E CB 0.561 30.268 29.700 0.012 0.000 0.835 170 E HN 0.483 nan 8.360 nan 0.000 0.493 171 E N 0.859 121.060 120.200 0.002 0.000 2.283 171 E HA 0.143 4.493 4.350 0.000 0.000 0.278 171 E C -0.773 175.852 176.600 0.042 0.000 1.027 171 E CA -0.564 55.819 56.400 -0.030 0.000 0.843 171 E CB 0.740 30.444 29.700 0.007 0.000 1.062 171 E HN -0.048 nan 8.360 nan 0.000 0.401 172 L N 4.434 125.635 121.223 -0.037 0.000 2.416 172 L HA 0.090 4.430 4.340 0.000 0.000 0.272 172 L C 0.063 176.984 176.870 0.084 0.000 1.161 172 L CA 0.430 55.318 54.840 0.080 0.000 0.845 172 L CB 0.697 42.759 42.059 0.004 0.000 1.119 172 L HN 0.582 nan 8.230 nan 0.000 0.464 173 D N 0.364 120.830 120.400 0.110 0.000 2.466 173 D HA 0.120 4.760 4.640 0.000 0.000 0.262 173 D C 0.774 177.099 176.300 0.042 0.000 1.177 173 D CA -0.597 53.440 54.000 0.061 0.000 1.035 173 D CB 0.411 41.242 40.800 0.052 0.000 1.105 173 D HN 0.583 nan 8.370 nan 0.000 0.551 174 E N -0.735 119.481 120.200 0.028 0.000 2.058 174 E HA -0.231 4.120 4.350 0.000 0.000 0.194 174 E C 1.915 178.527 176.600 0.020 0.000 0.997 174 E CA 1.273 57.684 56.400 0.019 0.000 0.801 174 E CB 0.000 29.709 29.700 0.014 0.000 0.746 174 E HN 0.449 nan 8.360 nan 0.000 0.450 175 M N 0.374 119.987 119.600 0.023 0.000 2.065 175 M HA -0.200 4.280 4.480 0.000 0.000 0.259 175 M C 2.082 178.399 176.300 0.028 0.000 1.069 175 M CA 1.687 57.000 55.300 0.022 0.000 1.110 175 M CB -0.964 31.649 32.600 0.021 0.000 1.328 175 M HN 0.157 nan 8.290 nan 0.000 0.405 176 E N -0.402 119.823 120.200 0.042 0.000 2.110 176 E HA -0.161 4.189 4.350 0.000 0.000 0.193 176 E C 2.224 178.847 176.600 0.039 0.000 0.988 176 E CA 0.904 57.339 56.400 0.058 0.000 0.804 176 E CB -0.076 29.688 29.700 0.106 0.000 0.745 176 E HN 0.446 nan 8.360 nan 0.000 0.458 177 R N 0.744 121.259 120.500 0.027 0.000 2.075 177 R HA -0.065 4.275 4.340 0.000 0.000 0.232 177 R C 2.188 178.494 176.300 0.010 0.000 1.126 177 R CA 1.076 57.179 56.100 0.006 0.000 0.963 177 R CB -0.009 30.291 30.300 0.001 0.000 0.858 177 R HN 0.015 nan 8.270 nan 0.000 0.435 178 K N 0.248 120.660 120.400 0.019 0.000 2.148 178 K HA -0.052 4.268 4.320 0.000 0.000 0.204 178 K C 2.003 178.637 176.600 0.057 0.000 1.050 178 K CA 0.999 57.302 56.287 0.027 0.000 0.942 178 K CB 0.014 32.520 32.500 0.010 0.000 0.724 178 K HN 0.138 nan 8.250 nan 0.000 0.446 179 I N 0.763 121.365 120.570 0.054 0.000 2.202 179 I HA -0.244 3.927 4.170 0.000 0.000 0.242 179 I C 2.435 178.614 176.117 0.104 0.000 1.091 179 I CA 0.969 62.325 61.300 0.094 0.000 1.368 179 I CB -0.269 37.767 38.000 0.060 0.000 1.058 179 I HN 0.121 nan 8.210 nan 0.000 0.410 180 A N 0.618 123.457 122.820 0.032 0.000 1.902 180 A HA -0.212 4.108 4.320 0.000 0.000 0.217 180 A C 2.388 179.944 177.584 -0.046 0.000 1.181 180 A CA 1.491 53.502 52.037 -0.043 0.000 0.623 180 A CB -0.581 18.362 19.000 -0.096 0.000 0.818 180 A HN 0.291 nan 8.150 nan 0.000 0.443 181 R N -2.196 118.304 120.500 -0.000 0.000 2.120 181 R HA -0.098 4.242 4.340 0.000 0.000 0.234 181 R C 1.887 178.226 176.300 0.065 0.000 1.123 181 R CA 1.436 57.543 56.100 0.011 0.000 0.975 181 R CB -0.350 29.965 30.300 0.025 0.000 0.866 181 R HN 0.616 nan 8.270 nan 0.000 0.446 182 F N 1.513 121.435 119.950 -0.046 0.000 2.206 182 F HA -0.134 4.393 4.527 0.000 0.000 0.298 182 F C 2.393 178.168 175.800 -0.042 0.000 1.090 182 F CA 1.371 59.349 58.000 -0.036 0.000 1.323 182 F CB -0.230 38.754 39.000 -0.028 0.000 1.028 182 F HN -0.060 nan 8.300 nan 0.000 0.492 183 Q N -0.055 119.656 119.800 -0.148 0.000 2.084 183 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 183 Q C 2.421 178.285 176.000 -0.226 0.000 0.978 183 Q CA 1.766 57.432 55.803 -0.228 0.000 0.844 183 Q CB -0.711 27.964 28.738 -0.105 0.000 0.898 183 Q HN 0.512 nan 8.270 nan 0.000 0.426 184 G N 0.874 109.572 108.800 -0.169 0.000 2.422 184 G HA2 -0.291 3.670 3.960 0.000 0.000 0.218 184 G HA3 -0.291 3.670 3.960 0.000 0.000 0.218 184 G C 1.358 176.171 174.900 -0.146 0.000 1.146 184 G CA 0.897 45.913 45.100 -0.141 0.000 0.769 184 G HN 0.321 nan 8.290 nan 0.000 0.547 185 K N -0.008 120.296 120.400 -0.160 0.000 2.057 185 K HA -0.046 4.274 4.320 0.000 0.000 0.207 185 K C 2.677 179.141 176.600 -0.227 0.000 1.049 185 K CA 0.643 56.840 56.287 -0.150 0.000 0.931 185 K CB -0.119 32.334 32.500 -0.079 0.000 0.714 185 K HN 0.029 nan 8.250 nan 0.000 0.440 186 R N 0.603 120.864 120.500 -0.398 0.000 2.081 186 R HA -0.121 4.219 4.340 0.000 0.000 0.235 186 R C 2.318 178.489 176.300 -0.216 0.000 1.131 186 R CA 1.152 57.024 56.100 -0.379 0.000 0.960 186 R CB -0.589 29.381 30.300 -0.551 0.000 0.856 186 R HN 0.293 nan 8.270 nan 0.000 0.436 187 I N 0.709 121.166 120.570 -0.188 0.000 2.546 187 I HA -0.164 4.006 4.170 0.000 0.000 0.255 187 I C 1.612 177.657 176.117 -0.120 0.000 1.163 187 I CA 1.442 62.662 61.300 -0.133 0.000 1.457 187 I CB -0.074 37.857 38.000 -0.115 0.000 1.092 187 I HN 0.059 nan 8.210 nan 0.000 0.434 188 T N -0.111 114.370 114.554 -0.121 0.000 2.896 188 T HA -0.091 4.259 4.350 0.000 0.000 0.263 188 T C 1.711 176.358 174.700 -0.089 0.000 1.050 188 T CA 1.325 63.362 62.100 -0.104 0.000 1.140 188 T CB -0.154 68.661 68.868 -0.090 0.000 0.877 188 T HN 0.415 nan 8.240 nan 0.000 0.457 189 E N 0.565 120.712 120.200 -0.088 0.000 2.106 189 E HA -0.072 4.278 4.350 0.000 0.000 0.192 189 E C 2.291 178.854 176.600 -0.062 0.000 0.984 189 E CA 0.833 57.192 56.400 -0.067 0.000 0.806 189 E CB -0.125 29.537 29.700 -0.063 0.000 0.750 189 E HN 0.242 nan 8.360 nan 0.000 0.458 190 V N 1.181 121.051 119.914 -0.072 0.000 2.379 190 V HA -0.195 3.925 4.120 0.000 0.000 0.245 190 V C 2.294 178.353 176.094 -0.059 0.000 1.044 190 V CA 1.660 63.925 62.300 -0.059 0.000 1.036 190 V CB -0.624 31.163 31.823 -0.061 0.000 0.664 190 V HN 0.298 nan 8.190 nan 0.000 0.453 191 A N -0.237 122.537 122.820 -0.077 0.000 1.933 191 A HA -0.262 4.058 4.320 0.000 0.000 0.218 191 A C 2.319 179.853 177.584 -0.083 0.000 1.175 191 A CA 2.181 54.164 52.037 -0.090 0.000 0.628 191 A CB -0.450 18.472 19.000 -0.130 0.000 0.814 191 A HN 0.508 nan 8.150 nan 0.000 0.444 192 K N -0.547 119.808 120.400 -0.075 0.000 2.155 192 K HA 0.032 4.352 4.320 0.000 0.000 0.203 192 K C 2.119 178.692 176.600 -0.046 0.000 1.052 192 K CA 0.912 57.162 56.287 -0.062 0.000 0.948 192 K CB -0.243 32.225 32.500 -0.055 0.000 0.728 192 K HN 0.400 nan 8.250 nan 0.000 0.448 193 A N 1.171 123.967 122.820 -0.040 0.000 1.898 193 A HA -0.119 4.201 4.320 0.000 0.000 0.216 193 A C 1.903 179.473 177.584 -0.023 0.000 1.181 193 A CA 1.152 53.173 52.037 -0.027 0.000 0.620 193 A CB -0.365 18.621 19.000 -0.024 0.000 0.819 193 A HN 0.211 nan 8.150 nan 0.000 0.442 194 I N -0.222 120.331 120.570 -0.027 0.000 2.406 194 I HA -0.121 4.049 4.170 0.000 0.000 0.249 194 I C 2.286 178.391 176.117 -0.020 0.000 1.122 194 I CA 1.548 62.837 61.300 -0.018 0.000 1.431 194 I CB -1.219 36.772 38.000 -0.016 0.000 1.087 194 I HN 0.398 nan 8.210 nan 0.000 0.424 195 K N 0.768 121.146 120.400 -0.036 0.000 2.148 195 K HA -0.094 4.226 4.320 0.000 0.000 0.204 195 K C 0.346 176.927 176.600 -0.032 0.000 1.050 195 K CA 0.855 57.117 56.287 -0.042 0.000 0.942 195 K CB 0.167 32.625 32.500 -0.070 0.000 0.724 195 K HN 0.324 nan 8.250 nan 0.000 0.446 196 C N 1.504 120.787 119.300 -0.028 0.000 2.185 196 C HA 0.452 4.912 4.460 0.000 0.000 0.357 196 C C -0.040 174.942 174.990 -0.014 0.000 1.053 196 C CA -1.370 57.635 59.018 -0.022 0.000 1.552 196 C CB -1.327 26.399 27.740 -0.023 0.000 1.679 196 C HN 0.352 nan 8.230 nan 0.000 0.453 197 C N 0.000 119.294 119.300 -0.010 0.000 2.653 197 C HA 0.000 4.460 4.460 0.000 0.000 0.325 197 C CA 0.000 59.015 59.018 -0.004 0.000 1.963 197 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 197 C HN 0.000 nan 8.230 nan 0.000 0.568