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 3gr6_1_A DATA FIRST_RESID 2 DATA SEQUENCE LNLENKTYVI MGIANKRSIA FGVAKVLDQL GAKLVFTYRK ERSRKELEKL DATA SEQUENCE LEQLNQPEAH LYQIDVQSDE EVINGFEQIG KDVGNIDGVY HSIAFANMED DATA SEQUENCE LRGRFSETSR EGFLLAQDIS SYSLTIVAHE AKKLMPEGGS IVATTYLGGE DATA SEQUENCE FAVQNYNVMG VAKASLEANV KYLALDLGPD NIRVNAISAG PIRTLSAKGV DATA SEQUENCE GGFNTILKEI EERAPLKRNV DQVEVGKTAA YLLSDLSSGV TGENIHVDSG DATA SEQUENCE FHAIK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.894 176.870 0.040 0.000 1.165 2 L CA 0.000 54.861 54.840 0.035 0.000 0.813 2 L CB 0.000 42.075 42.059 0.027 0.000 0.961 3 N N 0.062 118.786 118.700 0.040 0.000 4.252 3 N HA 0.523 5.255 4.740 -0.013 0.000 0.145 3 N C -1.869 173.668 175.510 0.044 0.000 1.398 3 N CA -0.128 52.950 53.050 0.047 0.000 1.038 3 N CB 1.073 39.585 38.487 0.042 0.000 1.738 3 N HN 0.593 nan 8.380 nan 0.000 0.776 4 L N 0.536 121.792 121.223 0.055 0.000 2.786 4 L HA 0.473 4.804 4.340 -0.013 0.000 0.259 4 L C -0.603 176.296 176.870 0.047 0.000 1.099 4 L CA -0.402 54.465 54.840 0.045 0.000 0.995 4 L CB 1.456 43.532 42.059 0.029 0.000 1.580 4 L HN 0.219 nan 8.230 nan 0.000 0.373 5 E N -0.363 119.852 120.200 0.025 0.000 2.869 5 E HA 0.338 4.680 4.350 -0.013 0.000 0.258 5 E C -0.165 176.424 176.600 -0.017 0.000 1.354 5 E CA 0.284 56.689 56.400 0.008 0.000 1.065 5 E CB 0.058 29.763 29.700 0.008 0.000 1.215 5 E HN 0.588 nan 8.360 nan 0.000 0.659 6 N N -1.081 117.600 118.700 -0.031 0.000 2.900 6 N HA -0.209 4.523 4.740 -0.013 0.000 0.240 6 N C -0.967 174.484 175.510 -0.097 0.000 0.953 6 N CA 0.863 53.883 53.050 -0.050 0.000 0.950 6 N CB -0.626 37.841 38.487 -0.033 0.000 1.102 6 N HN 0.258 nan 8.380 nan 0.000 0.593 7 K N 0.706 121.026 120.400 -0.133 0.000 2.156 7 K HA 0.516 4.828 4.320 -0.013 0.000 0.250 7 K C -0.572 175.800 176.600 -0.381 0.000 0.955 7 K CA -0.249 55.861 56.287 -0.296 0.000 0.855 7 K CB 1.836 34.127 32.500 -0.348 0.000 1.101 7 K HN -0.126 nan 8.250 nan 0.000 0.434 8 T N 1.861 116.091 114.554 -0.539 0.000 2.881 8 T HA 0.390 4.731 4.350 -0.013 0.000 0.291 8 T C -1.395 172.966 174.700 -0.564 0.000 0.990 8 T CA -0.683 61.164 62.100 -0.422 0.000 0.976 8 T CB 0.263 68.974 68.868 -0.262 0.000 0.970 8 T HN 0.277 nan 8.240 nan 0.000 0.438 9 Y N 1.139 121.397 120.300 -0.069 0.000 2.409 9 Y HA 0.558 5.099 4.550 -0.013 0.000 0.343 9 Y C -0.052 175.792 175.900 -0.093 0.000 0.973 9 Y CA -1.278 56.789 58.100 -0.054 0.000 1.064 9 Y CB 1.438 39.875 38.460 -0.039 0.000 1.207 9 Y HN 0.334 nan 8.280 nan 0.000 0.452 10 V N 5.427 125.416 119.914 0.125 0.000 2.383 10 V HA 0.328 4.440 4.120 -0.013 0.000 0.275 10 V C 0.017 176.177 176.094 0.111 0.000 1.036 10 V CA -0.599 61.727 62.300 0.044 0.000 0.889 10 V CB 0.796 32.654 31.823 0.058 0.000 0.985 10 V HN 0.588 nan 8.190 nan 0.000 0.459 11 I N 6.614 127.210 120.570 0.044 0.000 2.330 11 I HA 0.457 4.619 4.170 -0.013 0.000 0.289 11 I C -0.276 175.976 176.117 0.225 0.000 1.001 11 I CA -0.201 61.191 61.300 0.153 0.000 1.193 11 I CB 1.366 39.411 38.000 0.076 0.000 1.345 11 I HN 0.496 nan 8.210 nan 0.000 0.461 12 M N 5.399 125.136 119.600 0.228 0.000 2.243 12 M HA 0.597 5.069 4.480 -0.013 0.000 0.324 12 M C 0.364 176.749 176.300 0.143 0.000 1.031 12 M CA -0.531 54.866 55.300 0.162 0.000 0.949 12 M CB 1.923 34.569 32.600 0.077 0.000 1.615 12 M HN 0.779 nan 8.290 nan 0.000 0.430 13 G N 3.064 111.958 108.800 0.158 0.000 2.245 13 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.130 13 G HA3 -0.062 3.890 3.960 -0.013 0.000 0.130 13 G C -0.609 174.396 174.900 0.176 0.000 1.040 13 G CA -0.833 44.346 45.100 0.133 0.000 0.713 13 G HN 0.688 nan 8.290 nan 0.000 0.488 14 I N 0.802 121.493 120.570 0.201 0.000 2.342 14 I HA 0.515 4.676 4.170 -0.013 0.000 0.291 14 I C 1.288 177.454 176.117 0.081 0.000 1.010 14 I CA 0.128 61.525 61.300 0.161 0.000 1.308 14 I CB 1.662 39.777 38.000 0.191 0.000 1.400 14 I HN 0.215 nan 8.210 nan 0.000 0.488 15 A N 5.401 128.243 122.820 0.038 0.000 2.013 15 A HA 0.227 4.539 4.320 -0.013 0.000 0.204 15 A C 0.439 177.976 177.584 -0.079 0.000 1.262 15 A CA 0.570 52.602 52.037 -0.008 0.000 0.800 15 A CB 0.091 19.099 19.000 0.013 0.000 0.909 15 A HN 0.819 nan 8.150 nan 0.000 0.472 16 N N -1.588 117.049 118.700 -0.106 0.000 3.179 16 N HA 0.076 4.808 4.740 -0.013 0.000 0.250 16 N C 0.166 175.531 175.510 -0.243 0.000 1.507 16 N CA -0.035 52.912 53.050 -0.172 0.000 0.883 16 N CB 0.259 38.682 38.487 -0.107 0.000 1.435 16 N HN -0.070 nan 8.380 nan 0.000 0.532 17 K N -0.007 120.235 120.400 -0.264 0.000 2.360 17 K HA -0.148 4.164 4.320 -0.013 0.000 0.201 17 K C 0.441 177.057 176.600 0.025 0.000 1.046 17 K CA 1.354 57.481 56.287 -0.267 0.000 0.940 17 K CB -0.051 32.356 32.500 -0.155 0.000 0.748 17 K HN 0.759 nan 8.250 nan 0.000 0.465 18 R N 0.301 120.814 120.500 0.021 0.000 2.508 18 R HA 0.222 4.554 4.340 -0.013 0.000 0.300 18 R C -0.480 175.879 176.300 0.099 0.000 0.970 18 R CA -0.301 55.852 56.100 0.087 0.000 1.102 18 R CB 0.126 30.454 30.300 0.048 0.000 1.246 18 R HN -0.110 nan 8.270 nan 0.000 0.539 19 S N 1.724 117.487 115.700 0.105 0.000 2.563 19 S HA 0.040 4.502 4.470 -0.013 0.000 0.294 19 S C 1.594 176.301 174.600 0.178 0.000 1.279 19 S CA -0.242 58.038 58.200 0.132 0.000 1.069 19 S CB 0.514 63.799 63.200 0.141 0.000 0.828 19 S HN 0.270 nan 8.310 nan 0.000 0.497 20 I N 2.600 123.260 120.570 0.151 0.000 2.194 20 I HA -0.311 3.851 4.170 -0.013 0.000 0.246 20 I C 2.385 178.572 176.117 0.117 0.000 1.093 20 I CA 1.656 63.039 61.300 0.138 0.000 1.355 20 I CB -0.366 37.731 38.000 0.162 0.000 1.046 20 I HN 0.797 nan 8.210 nan 0.000 0.413 21 A N -0.348 122.581 122.820 0.183 0.000 2.119 21 A HA -0.199 4.113 4.320 -0.013 0.000 0.217 21 A C 2.068 179.766 177.584 0.190 0.000 1.153 21 A CA 0.849 52.984 52.037 0.164 0.000 0.692 21 A CB -0.700 18.487 19.000 0.312 0.000 0.799 21 A HN 0.455 nan 8.150 nan 0.000 0.458 22 F N 1.080 121.074 119.950 0.073 0.000 2.206 22 F HA 0.074 4.593 4.527 -0.014 0.000 0.298 22 F C 2.231 178.051 175.800 0.033 0.000 1.090 22 F CA 0.934 58.974 58.000 0.068 0.000 1.323 22 F CB -0.710 38.314 39.000 0.041 0.000 1.028 22 F HN 0.212 nan 8.300 nan 0.000 0.492 23 G N -0.079 108.680 108.800 -0.068 0.000 2.418 23 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.217 23 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.217 23 G C 1.809 176.584 174.900 -0.210 0.000 1.158 23 G CA 1.213 46.217 45.100 -0.161 0.000 0.771 23 G HN 0.312 nan 8.290 nan 0.000 0.545 24 V N 1.658 121.437 119.914 -0.224 0.000 2.261 24 V HA -0.141 3.971 4.120 -0.013 0.000 0.246 24 V C 3.341 179.309 176.094 -0.210 0.000 1.047 24 V CA 2.057 64.173 62.300 -0.307 0.000 1.015 24 V CB -1.109 30.352 31.823 -0.604 0.000 0.642 24 V HN 0.497 nan 8.190 nan 0.000 0.446 25 A N -0.036 122.713 122.820 -0.119 0.000 1.870 25 A HA -0.398 3.914 4.320 -0.013 0.000 0.219 25 A C 2.200 179.702 177.584 -0.136 0.000 1.224 25 A CA 2.873 54.899 52.037 -0.018 0.000 0.650 25 A CB -0.789 18.348 19.000 0.229 0.000 0.836 25 A HN 0.514 nan 8.150 nan 0.000 0.454 26 K N -0.936 119.247 120.400 -0.361 0.000 2.052 26 K HA -0.163 4.149 4.320 -0.013 0.000 0.215 26 K C 1.869 178.376 176.600 -0.154 0.000 1.053 26 K CA 1.862 57.967 56.287 -0.304 0.000 0.934 26 K CB -0.654 31.614 32.500 -0.387 0.000 0.717 26 K HN 0.298 nan 8.250 nan 0.000 0.450 27 V N 1.000 120.825 119.914 -0.148 0.000 2.261 27 V HA -0.248 3.864 4.120 -0.013 0.000 0.246 27 V C 2.141 178.197 176.094 -0.064 0.000 1.047 27 V CA 1.802 64.044 62.300 -0.097 0.000 1.015 27 V CB -0.427 31.333 31.823 -0.104 0.000 0.642 27 V HN 0.279 nan 8.190 nan 0.000 0.446 28 L N 0.071 121.249 121.223 -0.074 0.000 2.083 28 L HA -0.216 4.115 4.340 -0.013 0.000 0.209 28 L C 2.353 179.239 176.870 0.026 0.000 1.083 28 L CA 2.114 56.942 54.840 -0.020 0.000 0.752 28 L CB -0.757 41.286 42.059 -0.026 0.000 0.899 28 L HN 0.454 nan 8.230 nan 0.000 0.433 29 D N -0.099 120.309 120.400 0.015 0.000 2.123 29 D HA -0.292 4.340 4.640 -0.013 0.000 0.196 29 D C 2.231 178.549 176.300 0.031 0.000 0.992 29 D CA 1.296 55.322 54.000 0.043 0.000 0.833 29 D CB 0.081 40.908 40.800 0.044 0.000 0.954 29 D HN 0.198 nan 8.370 nan 0.000 0.455 30 Q N -1.036 118.769 119.800 0.007 0.000 2.226 30 Q HA -0.053 4.279 4.340 -0.013 0.000 0.204 30 Q C 1.174 177.183 176.000 0.016 0.000 0.975 30 Q CA 0.761 56.567 55.803 0.006 0.000 0.866 30 Q CB 0.047 28.779 28.738 -0.011 0.000 0.915 30 Q HN 0.271 nan 8.270 nan 0.000 0.440 31 L N -1.200 120.037 121.223 0.023 0.000 2.592 31 L HA 0.289 4.620 4.340 -0.013 0.000 0.227 31 L C 1.286 178.186 176.870 0.049 0.000 1.127 31 L CA 1.317 56.178 54.840 0.035 0.000 0.884 31 L CB 0.056 42.139 42.059 0.040 0.000 1.065 31 L HN 0.401 nan 8.230 nan 0.000 0.457 32 G N -1.343 107.486 108.800 0.048 0.000 2.179 32 G HA2 -0.191 3.761 3.960 -0.013 0.000 0.220 32 G HA3 -0.191 3.761 3.960 -0.013 0.000 0.220 32 G C 0.625 175.554 174.900 0.048 0.000 0.990 32 G CA 0.079 45.206 45.100 0.044 0.000 0.646 32 G HN 0.627 nan 8.290 nan 0.000 0.517 33 A N 0.094 122.959 122.820 0.075 0.000 2.425 33 A HA 0.613 4.924 4.320 -0.013 0.000 0.242 33 A C 0.593 178.207 177.584 0.049 0.000 1.077 33 A CA 0.964 53.045 52.037 0.073 0.000 0.781 33 A CB 0.396 19.524 19.000 0.213 0.000 1.020 33 A HN 0.994 nan 8.150 nan 0.000 0.494 34 K N 1.669 122.067 120.400 -0.002 0.000 2.201 34 K HA 0.568 4.880 4.320 -0.013 0.000 0.278 34 K C -1.369 175.223 176.600 -0.014 0.000 1.027 34 K CA -0.201 56.094 56.287 0.015 0.000 0.909 34 K CB 0.388 32.875 32.500 -0.022 0.000 1.062 34 K HN 0.581 nan 8.250 nan 0.000 0.465 35 L N 4.548 125.780 121.223 0.014 0.000 2.333 35 L HA 0.445 4.777 4.340 -0.013 0.000 0.280 35 L C -0.865 175.887 176.870 -0.198 0.000 1.004 35 L CA -1.293 53.435 54.840 -0.186 0.000 0.820 35 L CB 1.930 43.764 42.059 -0.373 0.000 1.247 35 L HN 0.404 nan 8.230 nan 0.000 0.416 36 V N 3.334 123.101 119.914 -0.244 0.000 2.483 36 V HA 0.485 4.597 4.120 -0.013 0.000 0.295 36 V C -0.475 175.537 176.094 -0.138 0.000 1.035 36 V CA -0.355 61.920 62.300 -0.040 0.000 0.896 36 V CB 1.607 33.400 31.823 -0.049 0.000 0.986 36 V HN 0.386 nan 8.190 nan 0.000 0.447 37 F N 2.054 122.159 119.950 0.259 0.000 2.532 37 F HA 0.704 5.223 4.527 -0.014 0.000 0.321 37 F C 0.465 176.417 175.800 0.253 0.000 1.089 37 F CA -0.610 57.526 58.000 0.228 0.000 0.926 37 F CB 2.340 41.471 39.000 0.217 0.000 1.168 37 F HN 0.512 nan 8.300 nan 0.000 0.459 38 T N 0.148 114.932 114.554 0.384 0.000 2.908 38 T HA 0.793 5.135 4.350 -0.013 0.000 0.290 38 T C -1.334 173.527 174.700 0.269 0.000 1.034 38 T CA -0.624 61.623 62.100 0.245 0.000 1.010 38 T CB 1.916 70.829 68.868 0.074 0.000 1.068 38 T HN 0.662 nan 8.240 nan 0.000 0.481 39 Y N -0.437 119.925 120.300 0.104 0.000 2.609 39 Y HA 0.682 5.224 4.550 -0.014 0.000 0.336 39 Y C 0.556 176.479 175.900 0.038 0.000 1.129 39 Y CA -1.323 56.814 58.100 0.062 0.000 1.040 39 Y CB 1.494 39.978 38.460 0.040 0.000 1.310 39 Y HN 0.763 nan 8.280 nan 0.000 0.460 40 R N 1.233 121.822 120.500 0.148 0.000 2.084 40 R HA 0.359 4.691 4.340 -0.013 0.000 0.209 40 R C -0.413 176.002 176.300 0.191 0.000 1.173 40 R CA 0.070 56.202 56.100 0.054 0.000 1.053 40 R CB 0.216 30.523 30.300 0.012 0.000 0.948 40 R HN 0.787 nan 8.270 nan 0.000 0.460 41 K N 1.482 122.003 120.400 0.201 0.000 2.298 41 K HA -0.028 4.284 4.320 -0.013 0.000 0.280 41 K C 0.569 177.268 176.600 0.164 0.000 1.032 41 K CA -0.094 56.277 56.287 0.140 0.000 0.958 41 K CB 1.517 34.050 32.500 0.056 0.000 0.978 41 K HN 0.060 nan 8.250 nan 0.000 0.472 42 E N 2.635 122.896 120.200 0.101 0.000 2.147 42 E HA -0.290 4.052 4.350 -0.013 0.000 0.199 42 E C 1.780 178.315 176.600 -0.108 0.000 1.005 42 E CA 1.612 58.010 56.400 -0.004 0.000 0.810 42 E CB 0.033 29.737 29.700 0.005 0.000 0.736 42 E HN 0.416 nan 8.360 nan 0.000 0.460 43 R N 0.339 120.801 120.500 -0.063 0.000 2.096 43 R HA -0.075 4.257 4.340 -0.013 0.000 0.240 43 R C 2.321 178.551 176.300 -0.117 0.000 1.139 43 R CA 2.036 58.090 56.100 -0.076 0.000 0.952 43 R CB -1.065 29.212 30.300 -0.038 0.000 0.854 43 R HN 0.262 nan 8.270 nan 0.000 0.436 44 S N 0.428 116.068 115.700 -0.100 0.000 2.383 44 S HA -0.080 4.382 4.470 -0.013 0.000 0.227 44 S C 1.898 176.325 174.600 -0.289 0.000 1.026 44 S CA 1.147 59.274 58.200 -0.123 0.000 0.981 44 S CB -0.232 62.968 63.200 0.000 0.000 0.818 44 S HN 0.405 nan 8.310 nan 0.000 0.472 45 R N 1.520 121.674 120.500 -0.577 0.000 2.091 45 R HA -0.093 4.239 4.340 -0.013 0.000 0.238 45 R C 1.960 177.990 176.300 -0.449 0.000 1.136 45 R CA 1.287 56.866 56.100 -0.868 0.000 0.959 45 R CB -0.080 29.488 30.300 -1.220 0.000 0.856 45 R HN 0.134 nan 8.270 nan 0.000 0.437 46 K N 0.294 120.502 120.400 -0.320 0.000 2.155 46 K HA -0.081 4.231 4.320 -0.013 0.000 0.203 46 K C 1.945 178.423 176.600 -0.204 0.000 1.052 46 K CA 0.882 57.036 56.287 -0.222 0.000 0.948 46 K CB 0.017 32.419 32.500 -0.163 0.000 0.728 46 K HN 0.290 nan 8.250 nan 0.000 0.448 47 E N 0.901 120.976 120.200 -0.208 0.000 2.085 47 E HA -0.170 4.172 4.350 -0.013 0.000 0.194 47 E C 2.012 178.446 176.600 -0.276 0.000 0.994 47 E CA 0.661 56.929 56.400 -0.219 0.000 0.801 47 E CB -0.135 29.444 29.700 -0.201 0.000 0.743 47 E HN 0.075 nan 8.360 nan 0.000 0.453 48 L N 1.630 122.675 121.223 -0.296 0.000 2.043 48 L HA -0.209 4.122 4.340 -0.013 0.000 0.212 48 L C 2.118 178.803 176.870 -0.308 0.000 1.075 48 L CA 1.697 56.330 54.840 -0.345 0.000 0.752 48 L CB -0.972 40.878 42.059 -0.348 0.000 0.891 48 L HN 0.160 nan 8.230 nan 0.000 0.432 49 E N -1.091 118.958 120.200 -0.251 0.000 2.077 49 E HA -0.263 4.079 4.350 -0.013 0.000 0.193 49 E C 2.111 178.619 176.600 -0.154 0.000 0.989 49 E CA 1.198 57.485 56.400 -0.189 0.000 0.800 49 E CB -0.001 29.600 29.700 -0.164 0.000 0.746 49 E HN 0.184 nan 8.360 nan 0.000 0.452 50 K N 1.245 121.549 120.400 -0.159 0.000 2.103 50 K HA -0.066 4.246 4.320 -0.013 0.000 0.204 50 K C 1.828 178.350 176.600 -0.130 0.000 1.052 50 K CA 0.991 57.200 56.287 -0.130 0.000 0.945 50 K CB -0.293 32.128 32.500 -0.131 0.000 0.722 50 K HN 0.074 nan 8.250 nan 0.000 0.443 51 L N 0.275 121.377 121.223 -0.201 0.000 2.083 51 L HA -0.121 4.211 4.340 -0.013 0.000 0.209 51 L C 2.069 178.928 176.870 -0.019 0.000 1.083 51 L CA 0.598 55.315 54.840 -0.205 0.000 0.752 51 L CB -0.433 41.291 42.059 -0.558 0.000 0.899 51 L HN 0.124 nan 8.230 nan 0.000 0.433 52 L N 0.093 121.266 121.223 -0.083 0.000 2.369 52 L HA -0.219 4.113 4.340 -0.013 0.000 0.220 52 L C 0.976 177.864 176.870 0.030 0.000 1.119 52 L CA 1.359 56.185 54.840 -0.023 0.000 0.780 52 L CB -0.606 41.404 42.059 -0.081 0.000 0.906 52 L HN 0.275 nan 8.230 nan 0.000 0.442 53 E N 1.019 121.230 120.200 0.018 0.000 1.941 53 E HA 0.266 4.608 4.350 -0.013 0.000 0.275 53 E C 0.077 176.718 176.600 0.069 0.000 1.113 53 E CA -0.203 56.216 56.400 0.033 0.000 0.878 53 E CB 0.141 29.846 29.700 0.008 0.000 1.070 53 E HN 0.215 nan 8.360 nan 0.000 0.399 54 Q N 1.313 121.165 119.800 0.086 0.000 0.361 54 Q HA -0.255 4.076 4.340 -0.013 0.000 0.241 54 Q C -0.920 175.122 176.000 0.069 0.000 1.096 54 Q CA 0.206 56.061 55.803 0.087 0.000 0.205 54 Q CB -0.497 28.321 28.738 0.133 0.000 5.642 54 Q HN 0.511 nan 8.270 nan 0.000 0.291 55 L N 0.995 122.264 121.223 0.075 0.000 2.388 55 L HA 0.313 4.645 4.340 -0.013 0.000 0.209 55 L C 0.458 177.373 176.870 0.075 0.000 1.061 55 L CA 1.015 55.893 54.840 0.063 0.000 0.834 55 L CB -0.748 41.343 42.059 0.053 0.000 1.029 55 L HN 0.558 nan 8.230 nan 0.000 0.473 56 N N 0.998 119.764 118.700 0.110 0.000 2.223 56 N HA -0.084 4.648 4.740 -0.013 0.000 0.271 56 N C 0.883 176.447 175.510 0.090 0.000 1.315 56 N CA 0.159 53.288 53.050 0.132 0.000 0.835 56 N CB 0.504 39.125 38.487 0.223 0.000 1.066 56 N HN 0.170 nan 8.380 nan 0.000 0.486 57 Q N 1.575 121.418 119.800 0.072 0.000 2.389 57 Q HA 0.227 4.559 4.340 -0.013 0.000 0.204 57 Q C -1.465 174.534 176.000 -0.001 0.000 0.944 57 Q CA 0.590 56.415 55.803 0.037 0.000 0.908 57 Q CB -0.581 28.179 28.738 0.036 0.000 1.002 57 Q HN 0.588 nan 8.270 nan 0.000 0.493 58 P HA 0.315 nan 4.420 nan 0.000 0.328 58 P C -0.347 176.785 177.300 -0.282 0.000 1.020 58 P CA -0.436 62.568 63.100 -0.160 0.000 0.893 58 P CB 1.008 32.584 31.700 -0.207 0.000 1.307 59 E N -0.425 119.432 120.200 -0.571 0.000 2.418 59 E HA 0.191 4.532 4.350 -0.013 0.000 0.197 59 E C 0.618 177.160 176.600 -0.097 0.000 1.026 59 E CA 0.195 56.426 56.400 -0.281 0.000 0.862 59 E CB -0.866 28.661 29.700 -0.289 0.000 0.799 59 E HN 0.520 nan 8.360 nan 0.000 0.518 60 A N 1.780 124.622 122.820 0.036 0.000 2.618 60 A HA -0.008 4.304 4.320 -0.013 0.000 0.293 60 A C -0.764 176.970 177.584 0.250 0.000 1.413 60 A CA 0.003 52.106 52.037 0.111 0.000 1.074 60 A CB -0.851 18.483 19.000 0.556 0.000 1.087 60 A HN 0.394 nan 8.150 nan 0.000 0.553 61 H N 0.383 119.560 119.070 0.179 0.000 2.673 61 H HA -0.144 4.404 4.556 -0.014 0.000 0.318 61 H C -0.958 174.520 175.328 0.249 0.000 0.998 61 H CA 0.364 56.534 56.048 0.204 0.000 1.045 61 H CB -1.251 28.707 29.762 0.326 0.000 1.623 61 H HN 0.408 nan 8.280 nan 0.000 0.359 62 L N 3.491 124.752 121.223 0.063 0.000 2.272 62 L HA 0.331 4.663 4.340 -0.013 0.000 0.289 62 L C 0.252 177.091 176.870 -0.051 0.000 1.032 62 L CA -0.481 54.463 54.840 0.174 0.000 0.810 62 L CB 0.335 42.461 42.059 0.111 0.000 1.205 62 L HN 0.278 nan 8.230 nan 0.000 0.422 63 Y N 1.569 121.987 120.300 0.198 0.000 2.341 63 Y HA 0.359 4.901 4.550 -0.014 0.000 0.338 63 Y C 0.545 176.226 175.900 -0.364 0.000 0.965 63 Y CA -0.638 57.450 58.100 -0.019 0.000 1.108 63 Y CB 1.673 40.080 38.460 -0.088 0.000 1.180 63 Y HN 0.486 nan 8.280 nan 0.000 0.458 64 Q N 4.722 124.266 119.800 -0.427 0.000 2.281 64 Q HA 0.331 4.663 4.340 -0.013 0.000 0.267 64 Q C -1.168 174.634 176.000 -0.330 0.000 1.053 64 Q CA 0.345 55.687 55.803 -0.767 0.000 0.905 64 Q CB 0.286 28.739 28.738 -0.475 0.000 1.195 64 Q HN 0.651 nan 8.270 nan 0.000 0.398 65 I N 3.690 124.078 120.570 -0.303 0.000 2.497 65 I HA 0.170 4.332 4.170 -0.013 0.000 0.284 65 I C -0.872 175.198 176.117 -0.077 0.000 1.060 65 I CA -0.764 60.469 61.300 -0.111 0.000 1.071 65 I CB 1.813 39.790 38.000 -0.039 0.000 1.216 65 I HN 0.486 nan 8.210 nan 0.000 0.442 66 D N 6.010 126.382 120.400 -0.047 0.000 2.359 66 D HA 0.151 4.783 4.640 -0.013 0.000 0.230 66 D C 1.089 177.397 176.300 0.013 0.000 1.118 66 D CA -0.342 53.643 54.000 -0.025 0.000 0.844 66 D CB 2.112 42.894 40.800 -0.030 0.000 1.059 66 D HN 0.428 nan 8.370 nan 0.000 0.493 67 V N 1.964 121.893 119.914 0.025 0.000 3.383 67 V HA -0.144 3.968 4.120 -0.013 0.000 0.272 67 V C 1.622 177.766 176.094 0.082 0.000 1.181 67 V CA 1.048 63.384 62.300 0.060 0.000 1.171 67 V CB -0.701 31.161 31.823 0.064 0.000 0.800 67 V HN 0.480 nan 8.190 nan 0.000 0.515 68 Q N 1.735 121.566 119.800 0.052 0.000 2.297 68 Q HA 0.039 4.371 4.340 -0.013 0.000 0.204 68 Q C 1.231 177.266 176.000 0.059 0.000 0.962 68 Q CA 1.140 56.976 55.803 0.055 0.000 0.879 68 Q CB 0.102 28.849 28.738 0.016 0.000 0.947 68 Q HN 0.843 nan 8.270 nan 0.000 0.462 69 S N 0.097 115.829 115.700 0.053 0.000 2.474 69 S HA 0.136 4.598 4.470 -0.013 0.000 0.321 69 S C 0.115 174.760 174.600 0.075 0.000 1.080 69 S CA -0.847 57.385 58.200 0.053 0.000 1.106 69 S CB 1.425 64.644 63.200 0.031 0.000 0.984 69 S HN -0.025 nan 8.310 nan 0.000 0.464 70 D N 2.917 123.371 120.400 0.089 0.000 2.191 70 D HA -0.207 4.425 4.640 -0.013 0.000 0.190 70 D C 1.598 177.944 176.300 0.078 0.000 1.007 70 D CA 2.117 56.175 54.000 0.097 0.000 0.865 70 D CB -0.133 40.718 40.800 0.085 0.000 0.929 70 D HN 0.848 nan 8.370 nan 0.000 0.447 71 E N 0.818 121.054 120.200 0.060 0.000 2.051 71 E HA -0.157 4.185 4.350 -0.013 0.000 0.192 71 E C 1.858 178.492 176.600 0.056 0.000 0.991 71 E CA 1.304 57.735 56.400 0.052 0.000 0.799 71 E CB -0.067 29.656 29.700 0.038 0.000 0.748 71 E HN 0.343 nan 8.360 nan 0.000 0.449 72 E N -0.374 119.857 120.200 0.051 0.000 2.150 72 E HA -0.131 4.211 4.350 -0.013 0.000 0.193 72 E C 2.180 178.827 176.600 0.079 0.000 0.985 72 E CA 1.112 57.541 56.400 0.048 0.000 0.814 72 E CB -0.019 29.695 29.700 0.024 0.000 0.752 72 E HN 0.314 nan 8.360 nan 0.000 0.466 73 V N 0.487 120.466 119.914 0.108 0.000 2.453 73 V HA -0.173 3.939 4.120 -0.013 0.000 0.247 73 V C 1.904 178.136 176.094 0.229 0.000 1.048 73 V CA 1.191 63.604 62.300 0.189 0.000 1.049 73 V CB -0.245 31.680 31.823 0.169 0.000 0.672 73 V HN 0.170 nan 8.190 nan 0.000 0.457 74 I N 1.144 121.797 120.570 0.139 0.000 2.113 74 I HA -0.173 3.989 4.170 -0.013 0.000 0.238 74 I C 2.535 178.723 176.117 0.118 0.000 1.070 74 I CA 2.029 63.402 61.300 0.122 0.000 1.332 74 I CB -0.741 37.312 38.000 0.088 0.000 1.044 74 I HN 0.347 nan 8.210 nan 0.000 0.402 75 N N 1.239 119.990 118.700 0.086 0.000 2.166 75 N HA -0.127 4.605 4.740 -0.013 0.000 0.186 75 N C 1.874 177.415 175.510 0.051 0.000 1.019 75 N CA 1.594 54.683 53.050 0.064 0.000 0.856 75 N CB -0.795 37.723 38.487 0.052 0.000 0.993 75 N HN 0.457 nan 8.380 nan 0.000 0.426 76 G N 0.122 108.950 108.800 0.047 0.000 2.421 76 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.216 76 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.216 76 G C 1.316 176.078 174.900 -0.230 0.000 1.171 76 G CA 0.269 45.337 45.100 -0.053 0.000 0.775 76 G HN 0.220 nan 8.290 nan 0.000 0.543 77 F N 0.732 120.618 119.950 -0.106 0.000 2.234 77 F HA 0.094 4.613 4.527 -0.014 0.000 0.299 77 F C 2.600 178.326 175.800 -0.122 0.000 1.087 77 F CA 1.328 59.247 58.000 -0.135 0.000 1.340 77 F CB 0.065 39.011 39.000 -0.090 0.000 1.031 77 F HN 0.189 nan 8.300 nan 0.000 0.500 78 E N -0.144 120.096 120.200 0.067 0.000 2.072 78 E HA -0.278 4.064 4.350 -0.013 0.000 0.191 78 E C 2.117 178.704 176.600 -0.021 0.000 0.985 78 E CA 1.077 57.493 56.400 0.026 0.000 0.801 78 E CB -0.027 29.695 29.700 0.036 0.000 0.750 78 E HN 0.258 nan 8.360 nan 0.000 0.452 79 Q N 0.634 120.409 119.800 -0.043 0.000 2.167 79 Q HA -0.069 4.263 4.340 -0.013 0.000 0.202 79 Q C 1.890 177.806 176.000 -0.139 0.000 0.970 79 Q CA 1.073 56.867 55.803 -0.016 0.000 0.855 79 Q CB -0.089 28.713 28.738 0.108 0.000 0.911 79 Q HN 0.340 nan 8.270 nan 0.000 0.438 80 I N -0.464 119.850 120.570 -0.428 0.000 2.226 80 I HA -0.198 3.964 4.170 -0.013 0.000 0.245 80 I C 2.047 178.019 176.117 -0.241 0.000 1.100 80 I CA 1.082 62.032 61.300 -0.583 0.000 1.374 80 I CB -0.613 36.928 38.000 -0.764 0.000 1.057 80 I HN 0.387 nan 8.210 nan 0.000 0.413 81 G N 0.979 109.695 108.800 -0.141 0.000 2.511 81 G HA2 -0.246 3.705 3.960 -0.013 0.000 0.216 81 G HA3 -0.246 3.705 3.960 -0.013 0.000 0.216 81 G C 1.694 176.565 174.900 -0.049 0.000 1.218 81 G CA 0.634 45.694 45.100 -0.067 0.000 0.788 81 G HN 0.179 nan 8.290 nan 0.000 0.560 82 K N 0.790 121.175 120.400 -0.025 0.000 2.074 82 K HA -0.103 4.209 4.320 -0.013 0.000 0.209 82 K C 2.088 178.696 176.600 0.014 0.000 1.048 82 K CA 1.532 57.820 56.287 0.001 0.000 0.926 82 K CB -0.385 32.127 32.500 0.020 0.000 0.713 82 K HN 0.299 nan 8.250 nan 0.000 0.444 83 D N 0.058 120.476 120.400 0.030 0.000 2.162 83 D HA -0.093 4.539 4.640 -0.013 0.000 0.203 83 D C 1.777 178.087 176.300 0.017 0.000 0.967 83 D CA 1.212 55.254 54.000 0.071 0.000 0.840 83 D CB 0.194 41.118 40.800 0.207 0.000 0.972 83 D HN 0.225 nan 8.370 nan 0.000 0.482 84 V N -4.354 115.524 119.914 -0.061 0.000 3.398 84 V HA 0.606 4.718 4.120 -0.013 0.000 0.298 84 V C 0.902 176.934 176.094 -0.104 0.000 1.496 84 V CA 0.482 62.706 62.300 -0.127 0.000 1.044 84 V CB 0.305 31.965 31.823 -0.272 0.000 0.880 84 V HN 0.244 nan 8.190 nan 0.000 0.443 85 G N 2.543 111.297 108.800 -0.077 0.000 2.568 85 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.222 85 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.222 85 G C -0.350 174.507 174.900 -0.072 0.000 1.321 85 G CA 0.020 45.083 45.100 -0.063 0.000 0.893 85 G HN 1.284 nan 8.290 nan 0.000 0.569 86 N N -0.565 118.096 118.700 -0.064 0.000 2.405 86 N HA 0.741 5.473 4.740 -0.013 0.000 0.269 86 N C -0.237 175.223 175.510 -0.084 0.000 1.249 86 N CA -0.230 52.783 53.050 -0.062 0.000 0.974 86 N CB 1.058 39.517 38.487 -0.046 0.000 1.204 86 N HN 0.900 nan 8.380 nan 0.000 0.565 87 I N -1.926 118.599 120.570 -0.075 0.000 3.145 87 I HA 0.303 4.465 4.170 -0.013 0.000 0.313 87 I C -0.078 175.975 176.117 -0.106 0.000 1.122 87 I CA -0.533 60.706 61.300 -0.101 0.000 0.987 87 I CB 2.270 40.244 38.000 -0.043 0.000 1.236 87 I HN 0.605 nan 8.210 nan 0.000 0.453 88 D N 1.595 121.891 120.400 -0.175 0.000 2.479 88 D HA 0.350 4.982 4.640 -0.013 0.000 0.216 88 D C 0.232 176.594 176.300 0.103 0.000 1.110 88 D CA 0.386 54.305 54.000 -0.136 0.000 0.841 88 D CB 1.688 42.285 40.800 -0.339 0.000 1.040 88 D HN 0.630 nan 8.370 nan 0.000 0.505 89 G N 0.134 109.063 108.800 0.215 0.000 2.356 89 G HA2 0.398 4.350 3.960 -0.013 0.000 0.294 89 G HA3 0.398 4.350 3.960 -0.013 0.000 0.294 89 G C -1.924 173.181 174.900 0.342 0.000 1.423 89 G CA -0.498 44.821 45.100 0.366 0.000 0.806 89 G HN -0.073 nan 8.290 nan 0.000 0.527 90 V N 0.335 120.383 119.914 0.223 0.000 2.638 90 V HA 0.523 4.635 4.120 -0.013 0.000 0.306 90 V C -1.391 174.803 176.094 0.166 0.000 1.052 90 V CA -0.787 61.634 62.300 0.202 0.000 0.885 90 V CB 1.759 33.683 31.823 0.169 0.000 0.999 90 V HN 0.775 nan 8.190 nan 0.000 0.424 91 Y N 4.515 124.867 120.300 0.086 0.000 2.353 91 Y HA 0.504 5.046 4.550 -0.013 0.000 0.340 91 Y C -0.041 175.949 175.900 0.150 0.000 0.972 91 Y CA -0.385 57.761 58.100 0.076 0.000 1.157 91 Y CB 0.642 39.118 38.460 0.026 0.000 1.157 91 Y HN 0.762 nan 8.280 nan 0.000 0.495 92 H N 4.525 123.259 119.070 -0.560 0.000 2.541 92 H HA 0.369 4.917 4.556 -0.014 0.000 0.316 92 H C -1.124 174.001 175.328 -0.337 0.000 1.043 92 H CA -0.119 55.763 56.048 -0.278 0.000 1.232 92 H CB 1.679 31.332 29.762 -0.183 0.000 1.406 92 H HN 0.622 nan 8.280 nan 0.000 0.469 93 S N 6.706 122.353 115.700 -0.088 0.000 2.474 93 S HA 0.371 4.833 4.470 -0.013 0.000 0.224 93 S C -0.564 174.025 174.600 -0.018 0.000 1.209 93 S CA -0.446 57.796 58.200 0.070 0.000 1.212 93 S CB -0.666 62.701 63.200 0.277 0.000 1.137 93 S HN 0.577 nan 8.310 nan 0.000 0.446 94 I N 2.437 122.889 120.570 -0.196 0.000 2.433 94 I HA 0.772 4.934 4.170 -0.013 0.000 0.292 94 I C -0.137 176.010 176.117 0.051 0.000 1.001 94 I CA -0.326 60.902 61.300 -0.120 0.000 1.119 94 I CB 1.867 39.692 38.000 -0.292 0.000 1.289 94 I HN 0.418 nan 8.210 nan 0.000 0.438 95 A N 5.854 128.737 122.820 0.106 0.000 2.594 95 A HA 0.852 5.164 4.320 -0.013 0.000 0.295 95 A C -1.841 175.863 177.584 0.200 0.000 1.071 95 A CA -0.407 51.713 52.037 0.138 0.000 0.685 95 A CB 1.575 20.641 19.000 0.110 0.000 1.285 95 A HN 0.530 nan 8.150 nan 0.000 0.405 96 F N 0.306 120.262 119.950 0.009 0.000 2.641 96 F HA 0.764 5.283 4.527 -0.014 0.000 0.308 96 F C -0.333 175.455 175.800 -0.020 0.000 1.105 96 F CA 0.352 58.350 58.000 -0.003 0.000 0.964 96 F CB 2.080 41.083 39.000 0.006 0.000 1.294 96 F HN 1.245 nan 8.300 nan 0.000 0.442 97 A N 3.489 125.789 122.820 -0.867 0.000 2.572 97 A HA 0.575 4.887 4.320 -0.013 0.000 0.295 97 A C -1.521 175.544 177.584 -0.864 0.000 1.072 97 A CA -0.985 50.717 52.037 -0.559 0.000 0.691 97 A CB 1.253 20.057 19.000 -0.327 0.000 1.291 97 A HN 0.660 nan 8.150 nan 0.000 0.404 98 N N 1.736 120.272 118.700 -0.275 0.000 2.492 98 N HA 0.031 4.763 4.740 -0.013 0.000 0.260 98 N C 1.272 176.689 175.510 -0.155 0.000 1.215 98 N CA -0.228 52.757 53.050 -0.109 0.000 0.923 98 N CB 0.912 39.433 38.487 0.057 0.000 1.092 98 N HN 0.823 nan 8.380 nan 0.000 0.448 99 M N 2.397 121.933 119.600 -0.106 0.000 2.117 99 M HA -0.174 4.298 4.480 -0.013 0.000 0.262 99 M C 1.387 177.670 176.300 -0.028 0.000 1.065 99 M CA 1.633 56.888 55.300 -0.075 0.000 1.114 99 M CB -0.243 32.334 32.600 -0.038 0.000 1.361 99 M HN 0.513 nan 8.290 nan 0.000 0.408 100 E N 0.544 120.742 120.200 -0.003 0.000 2.108 100 E HA -0.280 4.062 4.350 -0.013 0.000 0.203 100 E C 1.430 178.037 176.600 0.013 0.000 1.022 100 E CA 2.015 58.422 56.400 0.011 0.000 0.823 100 E CB -1.226 28.487 29.700 0.021 0.000 0.744 100 E HN 0.546 nan 8.360 nan 0.000 0.456 101 D N 1.221 121.625 120.400 0.006 0.000 2.097 101 D HA -0.056 4.576 4.640 -0.013 0.000 0.195 101 D C 2.238 178.561 176.300 0.038 0.000 0.989 101 D CA 0.806 54.822 54.000 0.026 0.000 0.827 101 D CB -0.347 40.467 40.800 0.023 0.000 0.966 101 D HN 0.205 nan 8.370 nan 0.000 0.456 102 L N 0.426 121.646 121.223 -0.004 0.000 2.622 102 L HA -0.032 4.300 4.340 -0.013 0.000 0.233 102 L C 2.406 179.297 176.870 0.035 0.000 1.156 102 L CA 0.206 55.044 54.840 -0.002 0.000 0.866 102 L CB -0.026 41.996 42.059 -0.061 0.000 0.980 102 L HN -0.043 nan 8.230 nan 0.000 0.448 103 R N 0.638 121.160 120.500 0.036 0.000 2.056 103 R HA 0.164 4.496 4.340 -0.013 0.000 0.220 103 R C 0.482 176.817 176.300 0.058 0.000 1.187 103 R CA 1.075 57.200 56.100 0.042 0.000 0.932 103 R CB -0.230 30.088 30.300 0.030 0.000 0.821 103 R HN 0.302 nan 8.270 nan 0.000 0.449 104 G N 1.363 110.199 108.800 0.060 0.000 3.444 104 G HA2 -0.146 3.806 3.960 -0.013 0.000 0.685 104 G HA3 -0.146 3.806 3.960 -0.013 0.000 0.685 104 G C -0.925 174.027 174.900 0.086 0.000 1.145 104 G CA -0.699 44.436 45.100 0.058 0.000 0.973 104 G HN 0.224 nan 8.290 nan 0.000 0.525 105 R N 1.778 122.325 120.500 0.078 0.000 2.298 105 R HA 0.369 4.701 4.340 -0.013 0.000 0.310 105 R C 1.458 177.840 176.300 0.137 0.000 1.068 105 R CA -0.516 55.646 56.100 0.103 0.000 0.957 105 R CB 0.463 30.803 30.300 0.067 0.000 1.003 105 R HN 0.584 nan 8.270 nan 0.000 0.454 106 F N 2.481 122.464 119.950 0.055 0.000 2.087 106 F HA -0.335 4.192 4.527 -0.001 0.000 0.299 106 F C 2.276 178.112 175.800 0.060 0.000 1.100 106 F CA 2.274 60.314 58.000 0.066 0.000 1.226 106 F CB 0.115 39.163 39.000 0.080 0.000 0.983 106 F HN 0.574 nan 8.300 nan 0.000 0.479 107 S N -0.725 114.941 115.700 -0.057 0.000 2.500 107 S HA -0.196 4.266 4.470 -0.013 0.000 0.239 107 S C 1.416 175.914 174.600 -0.170 0.000 0.989 107 S CA 1.379 59.483 58.200 -0.160 0.000 0.951 107 S CB -0.603 62.580 63.200 -0.029 0.000 0.759 107 S HN 0.642 nan 8.310 nan 0.000 0.523 108 E N 1.056 121.183 120.200 -0.121 0.000 2.447 108 E HA 0.076 4.417 4.350 -0.013 0.000 0.195 108 E C -0.193 176.350 176.600 -0.096 0.000 1.028 108 E CA 0.006 56.357 56.400 -0.083 0.000 0.876 108 E CB -0.007 29.675 29.700 -0.030 0.000 0.885 108 E HN 0.402 nan 8.360 nan 0.000 0.500 109 T N 2.399 116.860 114.554 -0.155 0.000 2.819 109 T HA -0.035 4.307 4.350 -0.013 0.000 0.282 109 T C 0.402 175.056 174.700 -0.078 0.000 1.013 109 T CA 0.120 62.155 62.100 -0.108 0.000 1.159 109 T CB 0.410 69.168 68.868 -0.183 0.000 1.007 109 T HN 0.131 nan 8.240 nan 0.000 0.514 110 S N 3.396 119.088 115.700 -0.014 0.000 2.592 110 S HA 0.250 4.712 4.470 -0.013 0.000 0.271 110 S C 1.357 175.969 174.600 0.020 0.000 1.326 110 S CA -1.043 57.153 58.200 -0.006 0.000 1.024 110 S CB 1.210 64.420 63.200 0.017 0.000 0.921 110 S HN 0.778 nan 8.310 nan 0.000 0.527 111 R N 1.371 121.867 120.500 -0.006 0.000 2.096 111 R HA -0.166 4.166 4.340 -0.013 0.000 0.240 111 R C 2.045 178.397 176.300 0.087 0.000 1.139 111 R CA 2.131 58.234 56.100 0.005 0.000 0.952 111 R CB -0.389 29.897 30.300 -0.024 0.000 0.854 111 R HN 0.912 nan 8.270 nan 0.000 0.436 112 E N -0.713 119.528 120.200 0.069 0.000 2.107 112 E HA -0.097 4.245 4.350 -0.013 0.000 0.191 112 E C 1.998 178.663 176.600 0.110 0.000 0.982 112 E CA 1.305 57.754 56.400 0.081 0.000 0.809 112 E CB -0.697 29.035 29.700 0.053 0.000 0.756 112 E HN 0.538 nan 8.360 nan 0.000 0.459 113 G N 0.666 109.531 108.800 0.109 0.000 2.432 113 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.219 113 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.219 113 G C 1.392 176.383 174.900 0.151 0.000 1.135 113 G CA 0.672 45.842 45.100 0.117 0.000 0.767 113 G HN 0.305 nan 8.290 nan 0.000 0.550 114 F N 0.430 120.398 119.950 0.030 0.000 2.098 114 F HA 0.079 4.602 4.527 -0.008 0.000 0.294 114 F C 2.281 178.114 175.800 0.055 0.000 1.107 114 F CA 0.693 58.722 58.000 0.048 0.000 1.234 114 F CB 0.015 39.032 39.000 0.029 0.000 1.002 114 F HN -0.009 nan 8.300 nan 0.000 0.472 115 L N 0.149 121.576 121.223 0.340 0.000 2.141 115 L HA -0.143 4.189 4.340 -0.013 0.000 0.209 115 L C 2.244 179.170 176.870 0.093 0.000 1.094 115 L CA 1.192 56.152 54.840 0.201 0.000 0.763 115 L CB -1.592 40.574 42.059 0.178 0.000 0.908 115 L HN 0.306 nan 8.230 nan 0.000 0.437 116 L N -0.060 121.223 121.223 0.100 0.000 2.017 116 L HA -0.131 4.201 4.340 -0.013 0.000 0.208 116 L C 2.560 179.489 176.870 0.098 0.000 1.073 116 L CA 1.947 56.851 54.840 0.107 0.000 0.745 116 L CB -0.787 41.360 42.059 0.147 0.000 0.894 116 L HN 0.184 nan 8.230 nan 0.000 0.432 117 A N -1.030 121.810 122.820 0.033 0.000 1.917 117 A HA -0.263 4.049 4.320 -0.013 0.000 0.219 117 A C 2.177 179.739 177.584 -0.037 0.000 1.182 117 A CA 1.953 53.972 52.037 -0.031 0.000 0.633 117 A CB -0.589 18.322 19.000 -0.149 0.000 0.819 117 A HN 0.639 nan 8.150 nan 0.000 0.448 118 Q N -0.607 119.146 119.800 -0.078 0.000 2.083 118 Q HA -0.149 4.183 4.340 -0.013 0.000 0.198 118 Q C 1.787 177.828 176.000 0.068 0.000 0.969 118 Q CA 1.611 57.390 55.803 -0.040 0.000 0.838 118 Q CB -0.557 28.151 28.738 -0.050 0.000 0.900 118 Q HN 0.768 nan 8.270 nan 0.000 0.436 119 D N 0.664 121.113 120.400 0.082 0.000 2.078 119 D HA -0.102 4.530 4.640 -0.013 0.000 0.193 119 D C 1.875 178.277 176.300 0.171 0.000 0.990 119 D CA 1.106 55.184 54.000 0.130 0.000 0.827 119 D CB -0.112 40.740 40.800 0.088 0.000 0.975 119 D HN 0.179 nan 8.370 nan 0.000 0.451 120 I N -0.336 120.318 120.570 0.140 0.000 2.480 120 I HA -0.106 4.056 4.170 -0.013 0.000 0.251 120 I C 2.098 178.311 176.117 0.160 0.000 1.124 120 I CA 0.584 61.972 61.300 0.146 0.000 1.444 120 I CB 0.064 38.156 38.000 0.154 0.000 1.098 120 I HN -0.055 nan 8.210 nan 0.000 0.428 121 S N -0.991 114.791 115.700 0.137 0.000 2.478 121 S HA 0.002 4.464 4.470 -0.013 0.000 0.222 121 S C 1.845 176.515 174.600 0.117 0.000 1.008 121 S CA 0.899 59.180 58.200 0.136 0.000 0.928 121 S CB 0.347 63.593 63.200 0.076 0.000 0.781 121 S HN 0.376 nan 8.310 nan 0.000 0.518 122 S N -0.517 115.238 115.700 0.092 0.000 3.148 122 S HA 0.172 4.634 4.470 -0.013 0.000 0.246 122 S C 1.468 176.104 174.600 0.060 0.000 1.041 122 S CA -0.312 57.919 58.200 0.051 0.000 0.813 122 S CB -0.691 62.531 63.200 0.037 0.000 0.813 122 S HN 0.415 nan 8.310 nan 0.000 0.546 123 Y N 3.473 123.778 120.300 0.008 0.000 2.207 123 Y HA -0.125 4.417 4.550 -0.013 0.000 0.287 123 Y C 2.550 178.463 175.900 0.022 0.000 1.156 123 Y CA 2.165 60.267 58.100 0.004 0.000 1.182 123 Y CB -0.768 37.696 38.460 0.006 0.000 0.979 123 Y HN 0.472 nan 8.280 nan 0.000 0.521 124 S N -0.095 115.611 115.700 0.010 0.000 2.392 124 S HA -0.299 4.163 4.470 -0.013 0.000 0.232 124 S C 2.002 176.561 174.600 -0.068 0.000 1.041 124 S CA 1.628 59.831 58.200 0.006 0.000 1.026 124 S CB -1.242 62.074 63.200 0.194 0.000 0.845 124 S HN 0.525 nan 8.310 nan 0.000 0.465 125 L N 2.032 123.172 121.223 -0.139 0.000 2.093 125 L HA -0.013 4.319 4.340 -0.013 0.000 0.208 125 L C 2.470 179.180 176.870 -0.266 0.000 1.085 125 L CA 2.100 56.777 54.840 -0.272 0.000 0.755 125 L CB -1.134 40.654 42.059 -0.451 0.000 0.904 125 L HN 0.351 nan 8.230 nan 0.000 0.435 126 T N 0.348 114.689 114.554 -0.354 0.000 2.652 126 T HA -0.186 4.156 4.350 -0.013 0.000 0.267 126 T C 1.776 176.251 174.700 -0.376 0.000 1.039 126 T CA 2.305 64.188 62.100 -0.362 0.000 1.153 126 T CB -0.496 68.152 68.868 -0.367 0.000 0.863 126 T HN 0.398 nan 8.240 nan 0.000 0.428 127 I N 0.970 121.201 120.570 -0.564 0.000 2.286 127 I HA -0.042 4.120 4.170 -0.013 0.000 0.245 127 I C 2.471 178.458 176.117 -0.216 0.000 1.104 127 I CA 0.513 61.630 61.300 -0.305 0.000 1.397 127 I CB -1.184 36.677 38.000 -0.231 0.000 1.072 127 I HN -0.002 nan 8.210 nan 0.000 0.417 128 V N 1.608 121.384 119.914 -0.230 0.000 2.252 128 V HA -0.371 3.741 4.120 -0.013 0.000 0.249 128 V C 2.914 178.781 176.094 -0.379 0.000 1.056 128 V CA 2.346 64.468 62.300 -0.297 0.000 1.022 128 V CB -1.257 30.520 31.823 -0.075 0.000 0.641 128 V HN 0.570 nan 8.190 nan 0.000 0.445 129 A N -0.943 121.737 122.820 -0.233 0.000 1.908 129 A HA -0.336 3.976 4.320 -0.013 0.000 0.218 129 A C 2.069 179.552 177.584 -0.169 0.000 1.181 129 A CA 2.478 54.403 52.037 -0.187 0.000 0.627 129 A CB -0.928 17.996 19.000 -0.127 0.000 0.818 129 A HN 0.756 nan 8.150 nan 0.000 0.445 130 H N -0.091 118.849 119.070 -0.217 0.000 2.289 130 H HA -0.134 4.414 4.556 -0.013 0.000 0.296 130 H C 2.019 177.227 175.328 -0.200 0.000 1.091 130 H CA 2.212 58.158 56.048 -0.171 0.000 1.274 130 H CB 0.091 29.772 29.762 -0.135 0.000 1.364 130 H HN 0.436 nan 8.280 nan 0.000 0.490 131 E N -0.006 120.018 120.200 -0.293 0.000 2.072 131 E HA -0.045 4.297 4.350 -0.013 0.000 0.190 131 E C 2.489 178.829 176.600 -0.433 0.000 0.982 131 E CA 0.836 57.023 56.400 -0.356 0.000 0.803 131 E CB -0.664 28.846 29.700 -0.315 0.000 0.755 131 E HN 0.576 nan 8.360 nan 0.000 0.453 132 A N 2.082 124.497 122.820 -0.676 0.000 1.917 132 A HA -0.244 4.068 4.320 -0.013 0.000 0.219 132 A C 2.158 179.629 177.584 -0.188 0.000 1.182 132 A CA 2.041 53.839 52.037 -0.398 0.000 0.633 132 A CB -0.548 18.241 19.000 -0.352 0.000 0.819 132 A HN 0.195 nan 8.150 nan 0.000 0.448 133 K N 0.038 120.308 120.400 -0.216 0.000 2.280 133 K HA -0.138 4.174 4.320 -0.013 0.000 0.202 133 K C 1.607 178.121 176.600 -0.143 0.000 1.047 133 K CA 1.496 57.688 56.287 -0.158 0.000 0.942 133 K CB -0.147 32.251 32.500 -0.171 0.000 0.739 133 K HN 0.493 nan 8.250 nan 0.000 0.457 134 K N 0.254 120.553 120.400 -0.168 0.000 2.365 134 K HA -0.006 4.306 4.320 -0.013 0.000 0.199 134 K C 1.257 177.816 176.600 -0.069 0.000 1.045 134 K CA 0.627 56.840 56.287 -0.125 0.000 0.962 134 K CB 0.186 32.607 32.500 -0.131 0.000 0.759 134 K HN 0.198 nan 8.250 nan 0.000 0.469 135 L N 0.141 121.333 121.223 -0.051 0.000 2.818 135 L HA 0.266 4.598 4.340 -0.013 0.000 0.243 135 L C 0.310 177.159 176.870 -0.036 0.000 1.185 135 L CA -0.008 54.816 54.840 -0.027 0.000 0.988 135 L CB 0.208 42.276 42.059 0.014 0.000 1.292 135 L HN 0.110 nan 8.230 nan 0.000 0.519 136 M N 0.688 120.261 119.600 -0.046 0.000 3.053 136 M HA 0.222 4.694 4.480 -0.013 0.000 0.293 136 M C -1.713 174.561 176.300 -0.044 0.000 1.470 136 M CA -1.021 54.254 55.300 -0.042 0.000 0.582 136 M CB 1.444 34.023 32.600 -0.036 0.000 1.435 136 M HN -0.217 nan 8.290 nan 0.000 0.451 137 P HA -0.145 nan 4.420 nan 0.000 0.225 137 P C 0.198 177.479 177.300 -0.032 0.000 1.148 137 P CA 1.397 64.475 63.100 -0.037 0.000 0.779 137 P CB 0.238 31.917 31.700 -0.034 0.000 0.780 138 E N -0.695 119.487 120.200 -0.031 0.000 2.526 138 E HA 0.379 4.721 4.350 -0.013 0.000 0.208 138 E C 1.042 177.628 176.600 -0.024 0.000 0.997 138 E CA 0.222 56.607 56.400 -0.026 0.000 0.961 138 E CB 0.757 30.442 29.700 -0.025 0.000 1.030 138 E HN 0.207 nan 8.360 nan 0.000 0.483 139 G N -0.043 108.742 108.800 -0.026 0.000 2.497 139 G HA2 0.239 4.191 3.960 -0.013 0.000 0.686 139 G HA3 0.239 4.191 3.960 -0.013 0.000 0.686 139 G C -0.189 174.703 174.900 -0.013 0.000 1.288 139 G CA -0.520 44.568 45.100 -0.021 0.000 0.899 139 G HN 0.481 nan 8.290 nan 0.000 0.608 140 G N -1.460 107.337 108.800 -0.005 0.000 2.450 140 G HA2 0.858 4.810 3.960 -0.013 0.000 0.273 140 G HA3 0.858 4.810 3.960 -0.013 0.000 0.273 140 G C -0.762 174.152 174.900 0.023 0.000 1.221 140 G CA 0.884 45.997 45.100 0.022 0.000 0.900 140 G HN 2.138 nan 8.290 nan 0.000 0.483 141 S N -0.689 115.044 115.700 0.056 0.000 2.614 141 S HA 0.688 5.150 4.470 -0.013 0.000 0.275 141 S C -1.299 173.325 174.600 0.041 0.000 1.161 141 S CA -0.553 57.665 58.200 0.030 0.000 0.969 141 S CB 0.835 64.051 63.200 0.026 0.000 1.059 141 S HN 0.576 nan 8.310 nan 0.000 0.482 142 I N 4.361 124.930 120.570 -0.001 0.000 2.378 142 I HA 0.531 4.693 4.170 -0.013 0.000 0.291 142 I C -0.823 175.266 176.117 -0.046 0.000 0.992 142 I CA -0.801 60.489 61.300 -0.017 0.000 1.154 142 I CB 2.030 40.002 38.000 -0.048 0.000 1.315 142 I HN 0.345 nan 8.210 nan 0.000 0.448 143 V N 5.435 125.313 119.914 -0.059 0.000 2.487 143 V HA 0.750 4.862 4.120 -0.013 0.000 0.298 143 V C 0.121 176.026 176.094 -0.315 0.000 1.028 143 V CA -0.592 61.646 62.300 -0.105 0.000 0.860 143 V CB 1.477 33.348 31.823 0.080 0.000 0.991 143 V HN 0.809 nan 8.190 nan 0.000 0.427 144 A N 3.093 125.761 122.820 -0.255 0.000 2.320 144 A HA 0.852 5.163 4.320 -0.013 0.000 0.334 144 A C 0.092 177.578 177.584 -0.163 0.000 1.147 144 A CA -0.551 51.323 52.037 -0.273 0.000 0.820 144 A CB 1.152 19.969 19.000 -0.304 0.000 1.218 144 A HN 0.742 nan 8.150 nan 0.000 0.482 145 T N 1.551 116.063 114.554 -0.070 0.000 2.749 145 T HA 0.541 4.883 4.350 -0.013 0.000 0.287 145 T C 0.229 174.989 174.700 0.100 0.000 0.970 145 T CA -0.114 62.025 62.100 0.066 0.000 0.980 145 T CB 1.106 70.072 68.868 0.163 0.000 0.924 145 T HN 0.776 nan 8.240 nan 0.000 0.456 146 T N 1.540 116.154 114.554 0.100 0.000 2.678 146 T HA 0.719 5.061 4.350 -0.013 0.000 0.260 146 T C -1.993 172.849 174.700 0.237 0.000 0.932 146 T CA -0.583 61.602 62.100 0.143 0.000 1.043 146 T CB 1.062 69.972 68.868 0.070 0.000 1.413 146 T HN 0.539 nan 8.240 nan 0.000 0.568 147 Y N 0.247 120.592 120.300 0.075 0.000 2.521 147 Y HA 0.387 4.928 4.550 -0.015 0.000 0.328 147 Y C 0.037 175.989 175.900 0.087 0.000 1.151 147 Y CA -1.052 57.088 58.100 0.068 0.000 1.054 147 Y CB 0.760 39.235 38.460 0.025 0.000 1.338 147 Y HN 0.477 nan 8.280 nan 0.000 0.453 148 L N 4.179 125.064 121.223 -0.564 0.000 2.283 148 L HA -0.096 4.236 4.340 -0.013 0.000 0.217 148 L C 2.004 178.721 176.870 -0.254 0.000 1.104 148 L CA 2.700 57.362 54.840 -0.298 0.000 0.772 148 L CB -0.797 41.139 42.059 -0.204 0.000 0.899 148 L HN 1.002 nan 8.230 nan 0.000 0.439 149 G N -2.044 106.451 108.800 -0.508 0.000 2.679 149 G HA2 -0.054 3.898 3.960 -0.013 0.000 0.212 149 G HA3 -0.054 3.898 3.960 -0.013 0.000 0.212 149 G C 1.437 176.428 174.900 0.153 0.000 1.137 149 G CA 0.471 45.529 45.100 -0.069 0.000 0.787 149 G HN 0.555 nan 8.290 nan 0.000 0.534 150 G N 0.143 109.007 108.800 0.106 0.000 2.603 150 G HA2 0.057 4.009 3.960 -0.013 0.000 0.214 150 G HA3 0.057 4.009 3.960 -0.013 0.000 0.214 150 G C 1.407 176.291 174.900 -0.026 0.000 1.140 150 G CA 0.318 45.468 45.100 0.082 0.000 0.800 150 G HN 0.506 nan 8.290 nan 0.000 0.533 151 E N -1.198 118.950 120.200 -0.087 0.000 2.340 151 E HA 0.217 4.559 4.350 -0.013 0.000 0.194 151 E C -0.669 175.568 176.600 -0.605 0.000 0.996 151 E CA 0.124 56.318 56.400 -0.344 0.000 0.869 151 E CB 0.335 29.800 29.700 -0.390 0.000 0.835 151 E HN 0.362 nan 8.360 nan 0.000 0.493 152 F N -0.561 119.374 119.950 -0.025 0.000 2.628 152 F HA 0.392 4.911 4.527 -0.015 0.000 0.309 152 F C -0.672 175.119 175.800 -0.014 0.000 1.108 152 F CA -1.305 56.678 58.000 -0.029 0.000 0.971 152 F CB 1.279 40.248 39.000 -0.052 0.000 1.279 152 F HN -0.290 nan 8.300 nan 0.000 0.441 153 A N 2.646 125.581 122.820 0.190 0.000 2.444 153 A HA 0.553 4.865 4.320 -0.013 0.000 0.287 153 A C -0.494 177.168 177.584 0.129 0.000 1.195 153 A CA -0.138 51.967 52.037 0.115 0.000 0.858 153 A CB -0.420 18.617 19.000 0.060 0.000 1.117 153 A HN 0.534 nan 8.150 nan 0.000 0.521 154 V N 3.510 123.511 119.914 0.146 0.000 2.713 154 V HA 0.143 4.255 4.120 -0.013 0.000 0.307 154 V C 1.031 177.223 176.094 0.163 0.000 1.052 154 V CA -0.472 61.911 62.300 0.138 0.000 0.967 154 V CB 1.769 33.666 31.823 0.122 0.000 1.019 154 V HN 1.051 nan 8.190 nan 0.000 0.459 155 Q N 2.468 122.350 119.800 0.137 0.000 1.985 155 Q HA -0.165 4.167 4.340 -0.013 0.000 0.207 155 Q C 1.228 177.319 176.000 0.151 0.000 0.996 155 Q CA 2.248 58.125 55.803 0.124 0.000 0.851 155 Q CB -0.391 28.404 28.738 0.094 0.000 0.921 155 Q HN 0.777 nan 8.270 nan 0.000 0.418 156 N N -1.198 117.612 118.700 0.183 0.000 2.238 156 N HA 0.102 4.834 4.740 -0.013 0.000 0.222 156 N C 0.060 175.697 175.510 0.212 0.000 1.133 156 N CA -0.109 53.042 53.050 0.168 0.000 0.854 156 N CB 0.288 38.860 38.487 0.141 0.000 1.041 156 N HN 0.131 nan 8.380 nan 0.000 0.510 157 Y N 1.392 121.749 120.300 0.094 0.000 2.389 157 Y HA 0.070 4.612 4.550 -0.013 0.000 0.292 157 Y C 1.011 176.950 175.900 0.065 0.000 1.117 157 Y CA 0.627 58.784 58.100 0.095 0.000 1.195 157 Y CB 0.201 38.760 38.460 0.164 0.000 1.076 157 Y HN 0.024 nan 8.280 nan 0.000 0.548 158 N N -0.687 118.060 118.700 0.078 0.000 1.156 158 N HA -0.379 4.353 4.740 -0.013 0.000 0.125 158 N C 1.305 176.770 175.510 -0.075 0.000 0.726 158 N CA 1.605 54.669 53.050 0.022 0.000 0.887 158 N CB -1.475 37.134 38.487 0.203 0.000 1.163 158 N HN 0.282 nan 8.380 nan 0.000 0.564 159 V N 1.109 121.080 119.914 0.095 0.000 2.453 159 V HA -0.236 3.876 4.120 -0.013 0.000 0.252 159 V C 2.692 178.696 176.094 -0.150 0.000 1.068 159 V CA 2.864 65.226 62.300 0.103 0.000 1.070 159 V CB -0.445 31.458 31.823 0.133 0.000 0.664 159 V HN 0.524 nan 8.190 nan 0.000 0.461 160 M N 0.891 120.306 119.600 -0.308 0.000 2.159 160 M HA -0.011 4.461 4.480 -0.013 0.000 0.263 160 M C 1.919 178.022 176.300 -0.329 0.000 1.063 160 M CA 2.197 57.219 55.300 -0.464 0.000 1.110 160 M CB -1.128 30.978 32.600 -0.824 0.000 1.374 160 M HN 0.330 nan 8.290 nan 0.000 0.411 161 G N -1.305 107.368 108.800 -0.212 0.000 2.408 161 G HA2 -0.113 3.839 3.960 -0.013 0.000 0.217 161 G HA3 -0.113 3.839 3.960 -0.013 0.000 0.217 161 G C 1.373 176.288 174.900 0.026 0.000 1.150 161 G CA 1.024 46.227 45.100 0.171 0.000 0.776 161 G HN 0.413 nan 8.290 nan 0.000 0.542 162 V N 1.244 121.107 119.914 -0.084 0.000 2.548 162 V HA -0.022 4.089 4.120 -0.013 0.000 0.249 162 V C 3.204 179.244 176.094 -0.090 0.000 1.055 162 V CA 1.734 63.994 62.300 -0.067 0.000 1.065 162 V CB -0.477 31.343 31.823 -0.004 0.000 0.681 162 V HN 0.447 nan 8.190 nan 0.000 0.462 163 A N -0.473 122.265 122.820 -0.136 0.000 1.968 163 A HA -0.103 4.209 4.320 -0.013 0.000 0.217 163 A C 2.228 179.802 177.584 -0.016 0.000 1.169 163 A CA 1.119 53.089 52.037 -0.112 0.000 0.638 163 A CB -0.243 18.676 19.000 -0.134 0.000 0.812 163 A HN 0.377 nan 8.150 nan 0.000 0.446 164 K N -0.031 120.390 120.400 0.035 0.000 2.228 164 K HA 0.141 4.452 4.320 -0.013 0.000 0.202 164 K C 2.118 178.748 176.600 0.051 0.000 1.051 164 K CA 1.057 57.392 56.287 0.081 0.000 0.960 164 K CB -0.554 32.060 32.500 0.189 0.000 0.743 164 K HN 0.429 nan 8.250 nan 0.000 0.458 165 A N 1.057 123.898 122.820 0.034 0.000 1.898 165 A HA -0.141 4.171 4.320 -0.013 0.000 0.216 165 A C 2.427 180.024 177.584 0.022 0.000 1.181 165 A CA 2.091 54.139 52.037 0.019 0.000 0.620 165 A CB -0.636 18.371 19.000 0.012 0.000 0.819 165 A HN 0.308 nan 8.150 nan 0.000 0.442 166 S N -0.621 115.090 115.700 0.018 0.000 2.368 166 S HA -0.157 4.305 4.470 -0.013 0.000 0.225 166 S C 1.969 176.580 174.600 0.018 0.000 1.030 166 S CA 1.571 59.784 58.200 0.021 0.000 0.999 166 S CB -0.489 62.715 63.200 0.006 0.000 0.844 166 S HN 0.486 nan 8.310 nan 0.000 0.459 167 L N 1.813 123.041 121.223 0.009 0.000 2.012 167 L HA -0.026 4.306 4.340 -0.013 0.000 0.210 167 L C 2.246 179.110 176.870 -0.010 0.000 1.073 167 L CA 2.192 57.027 54.840 -0.009 0.000 0.748 167 L CB -0.946 41.112 42.059 -0.001 0.000 0.891 167 L HN 0.366 nan 8.230 nan 0.000 0.431 168 E N -0.666 119.536 120.200 0.005 0.000 2.106 168 E HA -0.171 4.170 4.350 -0.013 0.000 0.192 168 E C 2.147 178.758 176.600 0.019 0.000 0.984 168 E CA 1.028 57.427 56.400 -0.001 0.000 0.806 168 E CB -0.271 29.427 29.700 -0.003 0.000 0.750 168 E HN 0.665 nan 8.360 nan 0.000 0.458 169 A N 1.386 124.237 122.820 0.052 0.000 1.968 169 A HA -0.176 4.136 4.320 -0.013 0.000 0.217 169 A C 1.976 179.666 177.584 0.177 0.000 1.169 169 A CA 1.061 53.176 52.037 0.130 0.000 0.638 169 A CB -0.385 18.708 19.000 0.155 0.000 0.812 169 A HN 0.141 nan 8.150 nan 0.000 0.446 170 N N 0.561 119.310 118.700 0.081 0.000 2.084 170 N HA -0.135 4.597 4.740 -0.013 0.000 0.190 170 N C 1.719 177.254 175.510 0.041 0.000 1.030 170 N CA 1.757 54.839 53.050 0.053 0.000 0.849 170 N CB -0.323 38.156 38.487 -0.013 0.000 1.012 170 N HN 0.197 nan 8.380 nan 0.000 0.423 171 V N 1.526 121.437 119.914 -0.005 0.000 2.332 171 V HA -0.234 3.878 4.120 -0.013 0.000 0.248 171 V C 2.319 178.405 176.094 -0.014 0.000 1.055 171 V CA 1.687 63.968 62.300 -0.032 0.000 1.038 171 V CB -0.340 31.451 31.823 -0.053 0.000 0.651 171 V HN 0.357 nan 8.190 nan 0.000 0.450 172 K N -1.375 119.027 120.400 0.003 0.000 2.031 172 K HA -0.120 4.192 4.320 -0.013 0.000 0.205 172 K C 2.154 178.694 176.600 -0.100 0.000 1.049 172 K CA 1.592 57.842 56.287 -0.063 0.000 0.939 172 K CB -0.312 32.126 32.500 -0.104 0.000 0.717 172 K HN 0.441 nan 8.250 nan 0.000 0.438 173 Y N 1.215 121.499 120.300 -0.027 0.000 2.293 173 Y HA -0.122 4.420 4.550 -0.013 0.000 0.291 173 Y C 1.990 177.874 175.900 -0.027 0.000 1.137 173 Y CA 0.936 59.023 58.100 -0.021 0.000 1.202 173 Y CB -0.077 38.375 38.460 -0.014 0.000 0.990 173 Y HN -0.016 nan 8.280 nan 0.000 0.537 174 L N -1.304 119.977 121.223 0.097 0.000 2.072 174 L HA -0.193 4.139 4.340 -0.013 0.000 0.205 174 L C 2.654 179.523 176.870 -0.001 0.000 1.079 174 L CA 0.933 55.791 54.840 0.030 0.000 0.752 174 L CB -0.737 41.313 42.059 -0.014 0.000 0.906 174 L HN 0.218 nan 8.230 nan 0.000 0.436 175 A N 0.086 122.893 122.820 -0.021 0.000 1.908 175 A HA -0.256 4.056 4.320 -0.013 0.000 0.218 175 A C 2.186 179.746 177.584 -0.041 0.000 1.181 175 A CA 1.860 53.874 52.037 -0.039 0.000 0.627 175 A CB -0.709 18.260 19.000 -0.052 0.000 0.818 175 A HN 0.334 nan 8.150 nan 0.000 0.445 176 L N 0.033 121.224 121.223 -0.053 0.000 2.056 176 L HA -0.130 4.202 4.340 -0.013 0.000 0.207 176 L C 1.954 178.814 176.870 -0.017 0.000 1.078 176 L CA 2.760 57.567 54.840 -0.054 0.000 0.749 176 L CB -0.654 41.343 42.059 -0.103 0.000 0.901 176 L HN 0.443 nan 8.230 nan 0.000 0.433 177 D N -0.874 119.531 120.400 0.009 0.000 2.097 177 D HA -0.154 4.478 4.640 -0.013 0.000 0.197 177 D C 1.801 178.105 176.300 0.007 0.000 0.984 177 D CA 1.297 55.311 54.000 0.024 0.000 0.826 177 D CB 0.054 40.882 40.800 0.045 0.000 0.973 177 D HN 0.258 nan 8.370 nan 0.000 0.460 178 L N -0.178 121.043 121.223 -0.003 0.000 2.607 178 L HA 0.344 4.676 4.340 -0.013 0.000 0.228 178 L C 2.212 179.070 176.870 -0.020 0.000 1.123 178 L CA 0.437 55.269 54.840 -0.013 0.000 0.890 178 L CB -0.292 41.754 42.059 -0.021 0.000 1.103 178 L HN 0.096 nan 8.230 nan 0.000 0.468 179 G N 0.328 109.116 108.800 -0.021 0.000 2.443 179 G HA2 -0.131 3.821 3.960 -0.013 0.000 0.219 179 G HA3 -0.131 3.821 3.960 -0.013 0.000 0.219 179 G C -0.473 174.415 174.900 -0.020 0.000 1.131 179 G CA 0.315 45.401 45.100 -0.024 0.000 0.775 179 G HN 0.323 nan 8.290 nan 0.000 0.547 180 P HA -0.021 nan 4.420 nan 0.000 0.216 180 P C 0.969 178.260 177.300 -0.016 0.000 1.150 180 P CA 0.932 64.023 63.100 -0.014 0.000 0.837 180 P CB 0.114 31.808 31.700 -0.010 0.000 0.786 181 D N -1.269 119.121 120.400 -0.018 0.000 2.338 181 D HA -0.038 4.594 4.640 -0.013 0.000 0.239 181 D C 0.428 176.714 176.300 -0.024 0.000 1.095 181 D CA 0.348 54.334 54.000 -0.022 0.000 0.888 181 D CB -0.911 39.873 40.800 -0.026 0.000 0.899 181 D HN 0.064 nan 8.370 nan 0.000 0.525 182 N N 0.342 119.029 118.700 -0.021 0.000 2.714 182 N HA -0.200 4.532 4.740 -0.013 0.000 0.250 182 N C -0.870 174.626 175.510 -0.023 0.000 1.117 182 N CA 0.391 53.428 53.050 -0.021 0.000 0.719 182 N CB -1.411 37.064 38.487 -0.019 0.000 1.081 182 N HN 0.312 nan 8.380 nan 0.000 0.557 183 I N 0.905 121.460 120.570 -0.025 0.000 2.336 183 I HA 0.272 4.434 4.170 -0.013 0.000 0.292 183 I C 0.713 176.811 176.117 -0.030 0.000 0.991 183 I CA -0.634 60.650 61.300 -0.027 0.000 1.227 183 I CB 1.331 39.312 38.000 -0.032 0.000 1.366 183 I HN -0.033 nan 8.210 nan 0.000 0.466 184 R N 4.596 125.078 120.500 -0.031 0.000 2.428 184 R HA 0.683 5.015 4.340 -0.013 0.000 0.294 184 R C -0.920 175.354 176.300 -0.043 0.000 1.000 184 R CA -0.694 55.382 56.100 -0.040 0.000 0.960 184 R CB 2.540 32.810 30.300 -0.050 0.000 1.076 184 R HN 0.442 nan 8.270 nan 0.000 0.475 185 V N 3.391 123.276 119.914 -0.048 0.000 2.686 185 V HA 0.544 4.656 4.120 -0.013 0.000 0.306 185 V C -1.477 174.583 176.094 -0.056 0.000 1.065 185 V CA -0.535 61.731 62.300 -0.055 0.000 0.894 185 V CB 1.965 33.751 31.823 -0.062 0.000 1.004 185 V HN 0.817 nan 8.190 nan 0.000 0.424 186 N N 3.761 122.425 118.700 -0.060 0.000 2.591 186 N HA 0.790 5.522 4.740 -0.013 0.000 0.263 186 N C -1.079 174.397 175.510 -0.056 0.000 1.308 186 N CA -0.106 52.915 53.050 -0.049 0.000 0.837 186 N CB 2.386 40.849 38.487 -0.039 0.000 1.548 186 N HN 1.001 nan 8.380 nan 0.000 0.493 187 A N 0.860 123.650 122.820 -0.050 0.000 2.356 187 A HA 0.810 5.122 4.320 -0.013 0.000 0.323 187 A C -0.698 176.866 177.584 -0.034 0.000 1.119 187 A CA -0.544 51.461 52.037 -0.053 0.000 0.790 187 A CB 0.855 19.815 19.000 -0.067 0.000 1.273 187 A HN 0.579 nan 8.150 nan 0.000 0.452 188 I N 1.241 121.813 120.570 0.004 0.000 2.362 188 I HA 0.268 4.430 4.170 -0.013 0.000 0.289 188 I C 0.334 176.450 176.117 -0.001 0.000 0.994 188 I CA -0.229 61.084 61.300 0.021 0.000 1.158 188 I CB 2.028 40.104 38.000 0.126 0.000 1.315 188 I HN 0.524 nan 8.210 nan 0.000 0.451 189 S N 5.873 121.506 115.700 -0.112 0.000 2.464 189 S HA 0.608 5.070 4.470 -0.013 0.000 0.313 189 S C 0.046 174.690 174.600 0.074 0.000 1.078 189 S CA -0.566 57.586 58.200 -0.079 0.000 1.096 189 S CB 0.079 63.043 63.200 -0.394 0.000 1.032 189 S HN 0.642 nan 8.310 nan 0.000 0.498 190 A N 3.941 126.865 122.820 0.172 0.000 2.316 190 A HA 0.753 5.065 4.320 -0.013 0.000 0.284 190 A C 0.897 178.650 177.584 0.282 0.000 1.115 190 A CA -0.267 51.887 52.037 0.196 0.000 0.812 190 A CB 0.283 19.391 19.000 0.181 0.000 1.064 190 A HN 0.849 nan 8.150 nan 0.000 0.489 191 G N 0.591 109.526 108.800 0.224 0.000 2.653 191 G HA2 0.507 4.459 3.960 -0.013 0.000 0.265 191 G HA3 0.507 4.459 3.960 -0.013 0.000 0.265 191 G C -2.389 172.624 174.900 0.189 0.000 1.237 191 G CA -1.114 44.121 45.100 0.225 0.000 0.946 191 G HN 0.624 nan 8.290 nan 0.000 0.522 192 P HA 0.328 nan 4.420 nan 0.000 0.271 192 P C -0.783 176.614 177.300 0.162 0.000 1.216 192 P CA 0.264 63.395 63.100 0.051 0.000 0.771 192 P CB 1.072 32.600 31.700 -0.286 0.000 0.864 193 I N 2.491 123.275 120.570 0.356 0.000 2.656 193 I HA 0.317 4.478 4.170 -0.013 0.000 0.292 193 I C 0.555 176.840 176.117 0.279 0.000 1.144 193 I CA -1.033 60.428 61.300 0.269 0.000 1.038 193 I CB 2.655 40.741 38.000 0.144 0.000 1.244 193 I HN 0.082 nan 8.210 nan 0.000 0.420 194 R N 3.886 124.511 120.500 0.208 0.000 2.345 194 R HA 0.302 4.634 4.340 -0.013 0.000 0.331 194 R C -0.268 176.009 176.300 -0.039 0.000 1.067 194 R CA 0.059 56.176 56.100 0.028 0.000 0.962 194 R CB 0.176 30.524 30.300 0.081 0.000 0.987 194 R HN 0.740 nan 8.270 nan 0.000 0.451 195 T N -1.513 112.960 114.554 -0.135 0.000 2.838 195 T HA 0.230 4.572 4.350 -0.013 0.000 0.292 195 T C 1.135 175.765 174.700 -0.117 0.000 1.113 195 T CA -1.038 61.013 62.100 -0.081 0.000 1.008 195 T CB 1.122 69.965 68.868 -0.042 0.000 1.259 195 T HN 0.357 nan 8.240 nan 0.000 0.520 196 L N 0.583 121.767 121.223 -0.064 0.000 2.013 196 L HA -0.130 4.202 4.340 -0.013 0.000 0.212 196 L C 2.554 179.376 176.870 -0.079 0.000 1.073 196 L CA 1.920 56.725 54.840 -0.059 0.000 0.753 196 L CB -0.568 41.477 42.059 -0.023 0.000 0.890 196 L HN 0.834 nan 8.230 nan 0.000 0.432 197 S N -0.612 115.045 115.700 -0.073 0.000 2.461 197 S HA 0.006 4.468 4.470 -0.013 0.000 0.228 197 S C 1.976 176.479 174.600 -0.161 0.000 1.005 197 S CA 0.696 58.849 58.200 -0.078 0.000 0.942 197 S CB 0.037 63.220 63.200 -0.028 0.000 0.776 197 S HN 0.554 nan 8.310 nan 0.000 0.514 198 A N 2.863 125.516 122.820 -0.278 0.000 1.940 198 A HA -0.185 4.127 4.320 -0.013 0.000 0.219 198 A C 1.991 179.258 177.584 -0.528 0.000 1.176 198 A CA 1.671 53.367 52.037 -0.569 0.000 0.631 198 A CB -0.533 17.831 19.000 -1.060 0.000 0.814 198 A HN 0.661 nan 8.150 nan 0.000 0.446 199 K N -0.485 119.707 120.400 -0.347 0.000 2.504 199 K HA 0.063 4.375 4.320 -0.013 0.000 0.195 199 K C 1.479 178.018 176.600 -0.102 0.000 1.036 199 K CA 1.034 57.204 56.287 -0.195 0.000 0.984 199 K CB -0.432 31.989 32.500 -0.133 0.000 0.788 199 K HN 0.251 nan 8.250 nan 0.000 0.488 200 G N 1.274 110.010 108.800 -0.106 0.000 2.650 200 G HA2 0.030 3.982 3.960 -0.013 0.000 0.214 200 G HA3 0.030 3.982 3.960 -0.013 0.000 0.214 200 G C 0.285 175.161 174.900 -0.040 0.000 1.136 200 G CA -0.161 44.895 45.100 -0.074 0.000 0.789 200 G HN 0.127 nan 8.290 nan 0.000 0.536 201 V N 1.535 121.439 119.914 -0.017 0.000 2.406 201 V HA 0.538 4.650 4.120 -0.013 0.000 0.272 201 V C 1.083 177.253 176.094 0.126 0.000 1.043 201 V CA -0.802 61.554 62.300 0.092 0.000 0.915 201 V CB 0.842 32.786 31.823 0.201 0.000 0.988 201 V HN 0.192 nan 8.190 nan 0.000 0.466 202 G N 3.299 112.166 108.800 0.111 0.000 2.340 202 G HA2 0.421 4.373 3.960 -0.013 0.000 0.245 202 G HA3 0.421 4.373 3.960 -0.013 0.000 0.245 202 G C 1.073 176.046 174.900 0.122 0.000 1.294 202 G CA 0.339 45.500 45.100 0.101 0.000 0.896 202 G HN 1.751 nan 8.290 nan 0.000 0.522 203 G N 1.810 110.674 108.800 0.107 0.000 2.258 203 G HA2 -0.354 3.598 3.960 -0.013 0.000 0.274 203 G HA3 -0.354 3.598 3.960 -0.013 0.000 0.274 203 G C 0.945 175.909 174.900 0.106 0.000 1.021 203 G CA 0.845 46.000 45.100 0.092 0.000 0.798 203 G HN 0.959 nan 8.290 nan 0.000 0.507 204 F N 0.937 120.890 119.950 0.005 0.000 2.184 204 F HA -0.198 4.320 4.527 -0.014 0.000 0.301 204 F C 2.163 177.951 175.800 -0.020 0.000 1.076 204 F CA 2.358 60.350 58.000 -0.013 0.000 1.295 204 F CB -0.064 38.924 39.000 -0.021 0.000 1.026 204 F HN 0.327 nan 8.300 nan 0.000 0.494 205 N N -0.487 118.266 118.700 0.088 0.000 2.270 205 N HA -0.110 4.622 4.740 -0.013 0.000 0.181 205 N C 1.691 177.155 175.510 -0.075 0.000 1.016 205 N CA 1.701 54.765 53.050 0.022 0.000 0.870 205 N CB -0.318 38.216 38.487 0.077 0.000 0.979 205 N HN 0.273 nan 8.380 nan 0.000 0.431 206 T N 1.098 115.614 114.554 -0.063 0.000 2.942 206 T HA 0.029 4.371 4.350 -0.013 0.000 0.265 206 T C 1.824 176.442 174.700 -0.137 0.000 1.062 206 T CA 0.674 62.730 62.100 -0.074 0.000 1.139 206 T CB 0.031 68.881 68.868 -0.031 0.000 0.883 206 T HN 0.453 nan 8.240 nan 0.000 0.468 207 I N -1.374 119.076 120.570 -0.200 0.000 3.111 207 I HA 0.077 4.239 4.170 -0.013 0.000 0.272 207 I C 1.897 177.761 176.117 -0.422 0.000 1.268 207 I CA 0.572 61.708 61.300 -0.274 0.000 1.467 207 I CB -0.324 37.531 38.000 -0.241 0.000 1.087 207 I HN 0.051 nan 8.210 nan 0.000 0.467 208 L N 1.658 122.598 121.223 -0.472 0.000 2.049 208 L HA -0.018 4.314 4.340 -0.013 0.000 0.203 208 L C 2.372 179.092 176.870 -0.249 0.000 1.074 208 L CA 1.852 56.452 54.840 -0.401 0.000 0.749 208 L CB -0.900 40.956 42.059 -0.338 0.000 0.907 208 L HN 0.143 nan 8.230 nan 0.000 0.439 209 K N -0.508 119.783 120.400 -0.181 0.000 2.288 209 K HA -0.096 4.216 4.320 -0.013 0.000 0.201 209 K C 1.979 178.505 176.600 -0.123 0.000 1.048 209 K CA 0.574 56.789 56.287 -0.120 0.000 0.956 209 K CB -0.085 32.369 32.500 -0.078 0.000 0.746 209 K HN 0.293 nan 8.250 nan 0.000 0.461 210 E N 0.377 120.483 120.200 -0.156 0.000 2.077 210 E HA -0.193 4.149 4.350 -0.013 0.000 0.193 210 E C 1.553 178.023 176.600 -0.217 0.000 0.989 210 E CA 0.994 57.304 56.400 -0.149 0.000 0.800 210 E CB 0.096 29.704 29.700 -0.154 0.000 0.746 210 E HN 0.070 nan 8.360 nan 0.000 0.452 211 I N 1.561 121.906 120.570 -0.375 0.000 2.163 211 I HA -0.264 3.897 4.170 -0.013 0.000 0.243 211 I C 2.368 178.395 176.117 -0.151 0.000 1.085 211 I CA 1.452 62.520 61.300 -0.387 0.000 1.347 211 I CB -1.275 36.486 38.000 -0.398 0.000 1.044 211 I HN 0.247 nan 8.210 nan 0.000 0.408 212 E N 0.602 120.729 120.200 -0.121 0.000 2.204 212 E HA -0.207 4.135 4.350 -0.013 0.000 0.195 212 E C 1.648 178.226 176.600 -0.037 0.000 0.990 212 E CA 1.118 57.479 56.400 -0.065 0.000 0.821 212 E CB 0.191 29.852 29.700 -0.064 0.000 0.750 212 E HN 0.612 nan 8.360 nan 0.000 0.477 213 E N -1.010 119.168 120.200 -0.036 0.000 2.460 213 E HA 0.097 4.438 4.350 -0.013 0.000 0.200 213 E C 1.574 178.182 176.600 0.012 0.000 1.011 213 E CA -0.041 56.351 56.400 -0.013 0.000 0.912 213 E CB 0.541 30.231 29.700 -0.016 0.000 0.953 213 E HN 0.095 nan 8.360 nan 0.000 0.494 214 R N 0.488 121.013 120.500 0.042 0.000 2.507 214 R HA 0.292 4.624 4.340 -0.013 0.000 0.230 214 R C 0.521 176.911 176.300 0.149 0.000 0.897 214 R CA 0.138 56.299 56.100 0.102 0.000 1.006 214 R CB 0.855 31.267 30.300 0.187 0.000 1.341 214 R HN -0.061 nan 8.270 nan 0.000 0.604 215 A N 2.462 125.389 122.820 0.178 0.000 2.440 215 A HA 0.245 4.557 4.320 -0.013 0.000 0.251 215 A C -1.767 175.860 177.584 0.072 0.000 1.089 215 A CA -1.119 51.033 52.037 0.192 0.000 0.779 215 A CB 0.221 19.313 19.000 0.154 0.000 1.022 215 A HN -0.099 nan 8.150 nan 0.000 0.492 216 P HA -0.172 nan 4.420 nan 0.000 0.217 216 P C 1.027 178.336 177.300 0.014 0.000 1.148 216 P CA 1.031 64.135 63.100 0.007 0.000 0.834 216 P CB 0.156 31.849 31.700 -0.012 0.000 0.783 217 L N -1.853 119.387 121.223 0.027 0.000 2.416 217 L HA 0.144 4.476 4.340 -0.013 0.000 0.216 217 L C 0.875 177.753 176.870 0.014 0.000 1.098 217 L CA 1.019 55.872 54.840 0.021 0.000 0.840 217 L CB -0.691 41.385 42.059 0.029 0.000 0.981 217 L HN -0.128 nan 8.230 nan 0.000 0.462 218 K N 0.784 121.193 120.400 0.014 0.000 3.251 218 K HA -0.190 4.122 4.320 -0.013 0.000 0.282 218 K C -0.270 176.326 176.600 -0.006 0.000 1.201 218 K CA 0.594 56.883 56.287 0.003 0.000 0.827 218 K CB -1.509 30.991 32.500 0.001 0.000 1.286 218 K HN 0.578 nan 8.250 nan 0.000 0.503 219 R N -0.635 119.861 120.500 -0.007 0.000 2.692 219 R HA 0.397 4.729 4.340 -0.013 0.000 0.269 219 R C -0.443 175.847 176.300 -0.017 0.000 1.030 219 R CA -1.095 54.998 56.100 -0.012 0.000 0.882 219 R CB 0.824 31.123 30.300 -0.001 0.000 1.250 219 R HN 0.041 nan 8.270 nan 0.000 0.465 220 N N 0.562 119.247 118.700 -0.024 0.000 2.413 220 N HA 0.383 5.115 4.740 -0.013 0.000 0.266 220 N C 0.230 175.748 175.510 0.012 0.000 1.238 220 N CA -0.752 52.288 53.050 -0.016 0.000 0.972 220 N CB 1.221 39.684 38.487 -0.040 0.000 1.210 220 N HN 0.414 nan 8.380 nan 0.000 0.547 221 V N -2.566 117.365 119.914 0.028 0.000 3.336 221 V HA 0.519 4.631 4.120 -0.013 0.000 0.314 221 V C -0.300 175.821 176.094 0.045 0.000 1.088 221 V CA -0.704 61.620 62.300 0.040 0.000 1.033 221 V CB 1.100 32.958 31.823 0.058 0.000 1.181 221 V HN 0.937 nan 8.190 nan 0.000 0.449 222 D N -0.959 119.467 120.400 0.043 0.000 2.566 222 D HA 0.361 4.993 4.640 -0.013 0.000 0.254 222 D C 0.438 176.764 176.300 0.044 0.000 1.090 222 D CA -0.757 53.271 54.000 0.046 0.000 1.034 222 D CB 1.562 42.384 40.800 0.037 0.000 1.434 222 D HN 0.353 nan 8.370 nan 0.000 0.509 223 Q N -0.475 119.353 119.800 0.047 0.000 2.181 223 Q HA -0.062 4.270 4.340 -0.013 0.000 0.205 223 Q C 1.916 177.913 176.000 -0.004 0.000 0.980 223 Q CA 1.731 57.556 55.803 0.038 0.000 0.862 223 Q CB -0.390 28.383 28.738 0.059 0.000 0.905 223 Q HN 0.476 nan 8.270 nan 0.000 0.429 224 V N -0.129 119.778 119.914 -0.012 0.000 2.548 224 V HA -0.217 3.895 4.120 -0.013 0.000 0.249 224 V C 1.568 177.645 176.094 -0.028 0.000 1.055 224 V CA 1.642 63.919 62.300 -0.039 0.000 1.065 224 V CB -0.147 31.647 31.823 -0.049 0.000 0.681 224 V HN 0.340 nan 8.190 nan 0.000 0.462 225 E N 0.241 120.438 120.200 -0.005 0.000 2.077 225 E HA -0.154 4.187 4.350 -0.013 0.000 0.193 225 E C 2.322 178.925 176.600 0.005 0.000 0.989 225 E CA 1.653 58.055 56.400 0.003 0.000 0.800 225 E CB -0.287 29.424 29.700 0.019 0.000 0.746 225 E HN 0.600 nan 8.360 nan 0.000 0.452 226 V N 1.105 121.027 119.914 0.014 0.000 2.287 226 V HA -0.238 3.874 4.120 -0.013 0.000 0.248 226 V C 2.419 178.485 176.094 -0.047 0.000 1.053 226 V CA 2.073 64.382 62.300 0.015 0.000 1.027 226 V CB -1.089 30.762 31.823 0.046 0.000 0.646 226 V HN 0.425 nan 8.190 nan 0.000 0.447 227 G N -0.676 108.067 108.800 -0.094 0.000 2.448 227 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.219 227 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.219 227 G C 1.669 176.509 174.900 -0.100 0.000 1.127 227 G CA 0.755 45.764 45.100 -0.153 0.000 0.766 227 G HN 0.491 nan 8.290 nan 0.000 0.552 228 K N -0.297 120.072 120.400 -0.051 0.000 2.062 228 K HA -0.016 4.295 4.320 -0.013 0.000 0.205 228 K C 2.740 179.351 176.600 0.018 0.000 1.051 228 K CA 1.345 57.619 56.287 -0.022 0.000 0.941 228 K CB -0.197 32.292 32.500 -0.019 0.000 0.719 228 K HN 0.164 nan 8.250 nan 0.000 0.440 229 T N 1.092 115.663 114.554 0.028 0.000 2.788 229 T HA -0.129 4.213 4.350 -0.013 0.000 0.268 229 T C 1.917 176.698 174.700 0.134 0.000 1.044 229 T CA 1.330 63.487 62.100 0.096 0.000 1.139 229 T CB -0.174 68.741 68.868 0.079 0.000 0.867 229 T HN 0.302 nan 8.240 nan 0.000 0.454 230 A N 1.154 123.994 122.820 0.033 0.000 1.969 230 A HA 0.214 4.525 4.320 -0.013 0.000 0.218 230 A C 2.562 180.115 177.584 -0.052 0.000 1.169 230 A CA 1.664 53.699 52.037 -0.005 0.000 0.635 230 A CB -0.835 18.047 19.000 -0.198 0.000 0.810 230 A HN 0.503 nan 8.150 nan 0.000 0.445 231 A N -1.336 121.458 122.820 -0.044 0.000 1.897 231 A HA -0.005 4.307 4.320 -0.013 0.000 0.215 231 A C 2.084 179.679 177.584 0.018 0.000 1.181 231 A CA 1.470 53.471 52.037 -0.059 0.000 0.620 231 A CB -0.789 18.192 19.000 -0.031 0.000 0.821 231 A HN 0.725 nan 8.150 nan 0.000 0.443 232 Y N 0.776 121.045 120.300 -0.051 0.000 2.097 232 Y HA -0.211 4.331 4.550 -0.014 0.000 0.282 232 Y C 1.859 177.745 175.900 -0.023 0.000 1.152 232 Y CA 2.056 60.140 58.100 -0.026 0.000 1.136 232 Y CB -0.460 37.990 38.460 -0.015 0.000 0.975 232 Y HN 0.199 nan 8.280 nan 0.000 0.498 233 L N -0.861 120.245 121.223 -0.195 0.000 2.156 233 L HA -0.178 4.154 4.340 -0.013 0.000 0.208 233 L C 2.155 178.903 176.870 -0.204 0.000 1.095 233 L CA 0.411 55.070 54.840 -0.301 0.000 0.770 233 L CB -0.483 41.531 42.059 -0.075 0.000 0.914 233 L HN 0.263 nan 8.230 nan 0.000 0.439 234 L N -0.732 120.391 121.223 -0.166 0.000 2.313 234 L HA 0.026 4.358 4.340 -0.013 0.000 0.214 234 L C 1.605 178.426 176.870 -0.081 0.000 1.119 234 L CA 0.857 55.576 54.840 -0.202 0.000 0.809 234 L CB -0.771 40.976 42.059 -0.520 0.000 0.933 234 L HN 0.305 nan 8.230 nan 0.000 0.449 235 S N -2.688 112.967 115.700 -0.075 0.000 2.758 235 S HA 0.172 4.634 4.470 -0.013 0.000 0.292 235 S C 0.882 175.457 174.600 -0.040 0.000 1.131 235 S CA -0.630 57.576 58.200 0.011 0.000 0.997 235 S CB 1.059 64.276 63.200 0.027 0.000 1.111 235 S HN 0.153 nan 8.310 nan 0.000 0.552 236 D N -0.203 120.194 120.400 -0.005 0.000 2.371 236 D HA -0.017 4.614 4.640 -0.013 0.000 0.221 236 D C 1.496 177.777 176.300 -0.032 0.000 0.986 236 D CA 0.319 54.306 54.000 -0.022 0.000 0.899 236 D CB -0.086 40.715 40.800 0.003 0.000 0.902 236 D HN 0.381 nan 8.370 nan 0.000 0.530 237 L N 0.900 122.111 121.223 -0.020 0.000 2.191 237 L HA -0.118 4.214 4.340 -0.013 0.000 0.212 237 L C 1.702 178.555 176.870 -0.027 0.000 1.103 237 L CA 1.238 56.105 54.840 0.044 0.000 0.769 237 L CB -0.212 41.937 42.059 0.149 0.000 0.908 237 L HN -0.084 nan 8.230 nan 0.000 0.438 238 S N -3.074 112.434 115.700 -0.320 0.000 2.506 238 S HA 0.107 4.569 4.470 -0.013 0.000 0.245 238 S C 1.694 176.167 174.600 -0.213 0.000 1.088 238 S CA 0.272 58.188 58.200 -0.473 0.000 1.099 238 S CB 0.126 62.727 63.200 -1.000 0.000 0.805 238 S HN 0.238 nan 8.310 nan 0.000 0.461 239 S N 1.960 117.597 115.700 -0.106 0.000 2.408 239 S HA -0.187 4.275 4.470 -0.013 0.000 0.241 239 S C 1.772 176.346 174.600 -0.043 0.000 1.080 239 S CA 2.143 60.310 58.200 -0.056 0.000 1.109 239 S CB -0.879 62.307 63.200 -0.022 0.000 0.966 239 S HN 0.864 nan 8.310 nan 0.000 0.449 240 G N -0.433 108.351 108.800 -0.028 0.000 3.088 240 G HA2 0.365 4.317 3.960 -0.013 0.000 0.217 240 G HA3 0.365 4.317 3.960 -0.013 0.000 0.217 240 G C -0.128 174.760 174.900 -0.021 0.000 1.159 240 G CA -0.085 45.005 45.100 -0.017 0.000 0.760 240 G HN 0.390 nan 8.290 nan 0.000 0.550 241 V N 0.906 120.797 119.914 -0.038 0.000 2.364 241 V HA 0.653 4.765 4.120 -0.013 0.000 0.272 241 V C 0.128 176.193 176.094 -0.050 0.000 1.036 241 V CA -0.212 62.068 62.300 -0.032 0.000 0.880 241 V CB 1.098 32.904 31.823 -0.029 0.000 0.991 241 V HN 0.122 nan 8.190 nan 0.000 0.460 242 T N 2.806 117.339 114.554 -0.035 0.000 2.853 242 T HA 0.580 4.922 4.350 -0.013 0.000 0.311 242 T C 0.682 175.358 174.700 -0.039 0.000 1.307 242 T CA 0.550 62.625 62.100 -0.042 0.000 1.019 242 T CB 1.503 70.345 68.868 -0.043 0.000 1.264 242 T HN 1.501 nan 8.240 nan 0.000 0.497 243 G N 1.952 110.725 108.800 -0.045 0.000 2.212 243 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.267 243 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.267 243 G C -0.017 174.860 174.900 -0.038 0.000 1.002 243 G CA 1.143 46.215 45.100 -0.048 0.000 0.729 243 G HN 0.858 nan 8.290 nan 0.000 0.517 244 E N -0.285 119.898 120.200 -0.029 0.000 2.250 244 E HA 0.617 4.959 4.350 -0.013 0.000 0.269 244 E C -0.168 176.415 176.600 -0.028 0.000 1.018 244 E CA -1.126 55.265 56.400 -0.015 0.000 0.873 244 E CB 0.714 30.418 29.700 0.007 0.000 1.134 244 E HN 0.143 nan 8.360 nan 0.000 0.403 245 N N 3.375 122.053 118.700 -0.038 0.000 2.573 245 N HA 0.255 4.987 4.740 -0.013 0.000 0.262 245 N C -1.599 173.818 175.510 -0.155 0.000 1.029 245 N CA -0.471 52.511 53.050 -0.112 0.000 0.882 245 N CB 0.389 38.801 38.487 -0.125 0.000 1.204 245 N HN 0.358 nan 8.380 nan 0.000 0.519 246 I N 2.946 123.439 120.570 -0.129 0.000 2.331 246 I HA 0.208 4.370 4.170 -0.013 0.000 0.292 246 I C -0.073 175.934 176.117 -0.183 0.000 0.998 246 I CA -0.602 60.653 61.300 -0.076 0.000 1.267 246 I CB 0.702 38.720 38.000 0.031 0.000 1.386 246 I HN 0.452 nan 8.210 nan 0.000 0.476 247 H N 4.583 123.568 119.070 -0.143 0.000 2.705 247 H HA 0.315 4.863 4.556 -0.014 0.000 0.291 247 H C -0.182 175.133 175.328 -0.021 0.000 1.085 247 H CA -0.297 55.678 56.048 -0.121 0.000 1.357 247 H CB 1.030 30.573 29.762 -0.365 0.000 1.419 247 H HN 0.260 nan 8.280 nan 0.000 0.462 248 V N 4.395 124.381 119.914 0.121 0.000 2.218 248 V HA 0.118 4.230 4.120 -0.013 0.000 0.261 248 V C 0.030 176.214 176.094 0.150 0.000 1.142 248 V CA -0.243 62.126 62.300 0.115 0.000 0.965 248 V CB -0.036 31.838 31.823 0.085 0.000 1.190 248 V HN 0.939 nan 8.190 nan 0.000 0.478 249 D N 0.451 120.965 120.400 0.189 0.000 2.640 249 D HA 0.036 4.668 4.640 -0.013 0.000 0.282 249 D C 0.451 176.869 176.300 0.196 0.000 1.558 249 D CA 0.306 54.432 54.000 0.211 0.000 0.820 249 D CB 0.159 41.144 40.800 0.308 0.000 1.243 249 D HN 0.255 nan 8.370 nan 0.000 0.456 250 S N -0.560 115.233 115.700 0.154 0.000 3.361 250 S HA -0.036 4.426 4.470 -0.013 0.000 0.288 250 S C 1.445 176.122 174.600 0.128 0.000 1.269 250 S CA 1.565 59.834 58.200 0.114 0.000 0.976 250 S CB -1.639 61.605 63.200 0.075 0.000 1.162 250 S HN 1.599 nan 8.310 nan 0.000 0.643 251 G N -0.565 108.346 108.800 0.185 0.000 2.157 251 G HA2 -0.365 3.587 3.960 -0.013 0.000 0.248 251 G HA3 -0.365 3.587 3.960 -0.013 0.000 0.248 251 G C 0.444 175.329 174.900 -0.024 0.000 0.979 251 G CA 0.568 45.713 45.100 0.075 0.000 0.650 251 G HN 0.744 nan 8.290 nan 0.000 0.529 252 F N 2.168 122.106 119.950 -0.020 0.000 2.091 252 F HA -0.127 4.391 4.527 -0.014 0.000 0.299 252 F C 2.571 178.268 175.800 -0.171 0.000 1.103 252 F CA 2.503 60.455 58.000 -0.080 0.000 1.228 252 F CB -0.597 38.390 39.000 -0.021 0.000 0.984 252 F HN 0.609 nan 8.300 nan 0.000 0.477 253 H N -1.359 117.629 119.070 -0.136 0.000 2.539 253 H HA 0.053 4.600 4.556 -0.014 0.000 0.292 253 H C 1.528 176.673 175.328 -0.305 0.000 1.069 253 H CA 1.170 57.037 56.048 -0.302 0.000 1.244 253 H CB -0.564 28.863 29.762 -0.559 0.000 1.365 253 H HN 0.194 nan 8.280 nan 0.000 0.575 254 A N 0.613 122.896 122.820 -0.894 0.000 2.382 254 A HA 0.341 4.653 4.320 -0.013 0.000 0.228 254 A C 0.733 178.069 177.584 -0.415 0.000 1.217 254 A CA -0.041 51.576 52.037 -0.700 0.000 0.923 254 A CB -0.030 18.478 19.000 -0.821 0.000 0.979 254 A HN 0.507 nan 8.150 nan 0.000 0.515 255 I N -3.955 116.346 120.570 -0.449 0.000 2.863 255 I HA 0.708 4.870 4.170 -0.013 0.000 0.311 255 I C 0.210 176.074 176.117 -0.421 0.000 1.026 255 I CA -1.336 59.746 61.300 -0.364 0.000 1.077 255 I CB 0.866 38.688 38.000 -0.296 0.000 1.262 255 I HN 0.054 nan 8.210 nan 0.000 0.461 256 K N 0.000 120.221 120.400 -0.299 0.000 2.780 256 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 256 K CA 0.000 56.136 56.287 -0.251 0.000 0.838 256 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543