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 3fph_1_B DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLQ MEKAQEVIES DSPWETLRSF DATA SEQUENCE YFYPRYLELL KNEAALGRFR RGERAVFIGG GPLPLTGILL SHVYGMRVNV DATA SEQUENCE VEIEPDIAEL SRKVIEGLGV DGVNVITGDE TVIDGLEFDV LMVAALAEPK DATA SEQUENCE RRVFRNIHRY VDTETRIIYR TYTGMRAILY APVSDDDITG FRRAGVVLPS DATA SEQUENCE GKVNNTSVLV FKCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.471 174.600 -0.214 0.000 1.055 2 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 2 S CB 0.000 63.062 63.200 -0.230 0.000 0.593 3 C N 1.296 120.391 119.300 -0.343 0.000 3.254 3 C HA 0.611 5.072 4.460 0.001 0.000 0.264 3 C C -0.752 174.120 174.990 -0.198 0.000 2.396 3 C CA -0.863 58.016 59.018 -0.232 0.000 1.468 3 C CB -2.379 25.243 27.740 -0.197 0.000 2.871 3 C HN 0.583 nan 8.230 nan 0.000 0.480 4 Y N 2.182 122.535 120.300 0.087 0.000 2.442 4 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 4 Y C 2.073 178.065 175.900 0.154 0.000 1.129 4 Y CA -0.234 57.951 58.100 0.142 0.000 1.365 4 Y CB 0.567 39.176 38.460 0.250 0.000 1.233 4 Y HN 0.475 nan 8.280 nan 0.000 0.529 5 I N -0.532 120.149 120.570 0.185 0.000 2.454 5 I HA -0.302 3.869 4.170 0.001 0.000 0.254 5 I C 1.120 177.282 176.117 0.076 0.000 1.156 5 I CA 1.509 62.842 61.300 0.055 0.000 1.433 5 I CB -0.589 37.357 38.000 -0.089 0.000 1.082 5 I HN 0.545 nan 8.210 nan 0.000 0.432 6 Y N 0.702 121.140 120.300 0.230 0.000 2.352 6 Y HA -0.183 4.368 4.550 0.001 0.000 0.292 6 Y C 2.452 178.464 175.900 0.187 0.000 1.136 6 Y CA 1.107 59.307 58.100 0.167 0.000 1.227 6 Y CB -0.564 37.968 38.460 0.119 0.000 0.991 6 Y HN 0.370 nan 8.280 nan 0.000 0.545 7 W N 1.478 122.932 121.300 0.258 0.000 2.333 7 W HA -0.267 4.393 4.660 0.000 0.000 0.316 7 W C 1.207 177.799 176.519 0.120 0.000 1.215 7 W CA 2.355 59.807 57.345 0.179 0.000 1.278 7 W CB -0.529 29.042 29.460 0.184 0.000 1.154 7 W HN 0.114 nan 8.180 nan 0.000 0.486 8 D N -0.050 120.572 120.400 0.370 0.000 2.178 8 D HA -0.137 4.503 4.640 0.001 0.000 0.202 8 D C 2.108 178.473 176.300 0.108 0.000 0.974 8 D CA 1.450 55.584 54.000 0.223 0.000 0.841 8 D CB -0.295 40.620 40.800 0.192 0.000 0.953 8 D HN 0.232 nan 8.370 nan 0.000 0.478 9 K N 0.118 120.591 120.400 0.122 0.000 2.057 9 K HA -0.033 4.288 4.320 0.001 0.000 0.207 9 K C 2.224 178.857 176.600 0.055 0.000 1.049 9 K CA 0.617 56.964 56.287 0.099 0.000 0.931 9 K CB 0.014 32.614 32.500 0.167 0.000 0.714 9 K HN 0.173 nan 8.250 nan 0.000 0.440 10 I N 1.177 121.765 120.570 0.029 0.000 2.202 10 I HA -0.275 3.895 4.170 0.001 0.000 0.242 10 I C 2.198 178.243 176.117 -0.119 0.000 1.091 10 I CA 1.278 62.533 61.300 -0.074 0.000 1.368 10 I CB -0.176 37.732 38.000 -0.153 0.000 1.058 10 I HN 0.106 nan 8.210 nan 0.000 0.410 11 K N 0.544 120.860 120.400 -0.141 0.000 2.097 11 K HA -0.140 4.180 4.320 0.001 0.000 0.206 11 K C 2.274 178.846 176.600 -0.047 0.000 1.049 11 K CA 1.177 57.397 56.287 -0.112 0.000 0.933 11 K CB -0.109 32.339 32.500 -0.087 0.000 0.717 11 K HN 0.319 nan 8.250 nan 0.000 0.442 12 R N 0.502 120.990 120.500 -0.020 0.000 2.075 12 R HA -0.038 4.303 4.340 0.001 0.000 0.232 12 R C 2.360 178.639 176.300 -0.034 0.000 1.126 12 R CA 1.032 57.126 56.100 -0.011 0.000 0.963 12 R CB -0.366 29.939 30.300 0.008 0.000 0.858 12 R HN 0.182 nan 8.270 nan 0.000 0.435 13 I N 0.866 121.409 120.570 -0.046 0.000 2.163 13 I HA -0.290 3.881 4.170 0.001 0.000 0.243 13 I C 2.638 178.695 176.117 -0.100 0.000 1.085 13 I CA 1.482 62.736 61.300 -0.076 0.000 1.347 13 I CB -0.417 37.535 38.000 -0.080 0.000 1.044 13 I HN 0.171 nan 8.210 nan 0.000 0.408 14 A N -0.478 122.282 122.820 -0.100 0.000 1.933 14 A HA -0.234 4.087 4.320 0.001 0.000 0.218 14 A C 2.468 180.002 177.584 -0.082 0.000 1.175 14 A CA 2.085 54.054 52.037 -0.112 0.000 0.628 14 A CB -0.777 18.143 19.000 -0.132 0.000 0.814 14 A HN 0.413 nan 8.150 nan 0.000 0.444 15 S N -0.530 115.137 115.700 -0.054 0.000 2.382 15 S HA -0.201 4.270 4.470 0.001 0.000 0.228 15 S C 2.164 176.733 174.600 -0.052 0.000 1.027 15 S CA 1.662 59.843 58.200 -0.032 0.000 0.991 15 S CB -0.279 62.912 63.200 -0.016 0.000 0.823 15 S HN 0.639 nan 8.310 nan 0.000 0.469 16 R N 0.299 120.759 120.500 -0.066 0.000 2.090 16 R HA 0.149 4.489 4.340 0.001 0.000 0.228 16 R C 2.379 178.607 176.300 -0.120 0.000 1.110 16 R CA 1.298 57.350 56.100 -0.080 0.000 0.973 16 R CB -0.407 29.855 30.300 -0.063 0.000 0.869 16 R HN 0.383 nan 8.270 nan 0.000 0.440 17 L N 0.423 121.574 121.223 -0.120 0.000 2.017 17 L HA -0.189 4.152 4.340 0.001 0.000 0.208 17 L C 2.586 179.391 176.870 -0.108 0.000 1.073 17 L CA 1.529 56.302 54.840 -0.113 0.000 0.745 17 L CB -0.446 41.548 42.059 -0.108 0.000 0.894 17 L HN 0.285 nan 8.230 nan 0.000 0.432 18 E N 0.142 120.293 120.200 -0.081 0.000 2.077 18 E HA -0.192 4.159 4.350 0.001 0.000 0.193 18 E C 2.149 178.706 176.600 -0.071 0.000 0.989 18 E CA 1.251 57.624 56.400 -0.045 0.000 0.800 18 E CB -0.165 29.541 29.700 0.010 0.000 0.746 18 E HN 0.448 nan 8.360 nan 0.000 0.452 19 G N 0.668 109.414 108.800 -0.092 0.000 2.421 19 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 19 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 19 G C 1.485 176.286 174.900 -0.165 0.000 1.171 19 G CA 0.895 45.935 45.100 -0.100 0.000 0.775 19 G HN 0.169 nan 8.290 nan 0.000 0.543 20 M N 0.024 119.446 119.600 -0.296 0.000 2.288 20 M HA 0.093 4.574 4.480 0.001 0.000 0.266 20 M C 1.243 177.271 176.300 -0.453 0.000 1.072 20 M CA 0.374 55.369 55.300 -0.510 0.000 1.132 20 M CB -1.357 30.576 32.600 -1.111 0.000 1.386 20 M HN 0.369 nan 8.290 nan 0.000 0.432 21 N N 0.805 119.308 118.700 -0.327 0.000 2.714 21 N HA -0.221 4.520 4.740 0.001 0.000 0.253 21 N C -1.537 173.948 175.510 -0.041 0.000 1.024 21 N CA 0.237 53.212 53.050 -0.125 0.000 0.726 21 N CB -1.605 36.838 38.487 -0.074 0.000 0.908 21 N HN 0.199 nan 8.380 nan 0.000 0.542 22 Y N 0.600 120.968 120.300 0.112 0.000 2.717 22 Y HA 0.134 4.685 4.550 0.001 0.000 0.330 22 Y C 1.407 177.432 175.900 0.207 0.000 1.217 22 Y CA 0.175 58.363 58.100 0.147 0.000 1.506 22 Y CB 0.247 38.813 38.460 0.176 0.000 1.268 22 Y HN 0.289 nan 8.280 nan 0.000 0.561 23 H N 3.399 122.607 119.070 0.230 0.000 2.473 23 H HA 0.089 4.645 4.556 0.001 0.000 0.327 23 H C 0.527 175.965 175.328 0.183 0.000 1.105 23 H CA -1.625 54.532 56.048 0.182 0.000 1.280 23 H CB 0.468 30.310 29.762 0.133 0.000 1.450 23 H HN 0.690 nan 8.280 nan 0.000 0.492 24 F N 3.053 122.980 119.950 -0.039 0.000 2.063 24 F HA -0.312 4.216 4.527 0.001 0.000 0.298 24 F C 1.418 177.084 175.800 -0.224 0.000 1.109 24 F CA 2.362 60.279 58.000 -0.137 0.000 1.212 24 F CB 0.126 39.053 39.000 -0.120 0.000 0.973 24 F HN 0.632 nan 8.300 nan 0.000 0.480 25 D N -0.251 120.020 120.400 -0.215 0.000 2.219 25 D HA -0.134 4.507 4.640 0.001 0.000 0.205 25 D C 2.056 178.285 176.300 -0.119 0.000 0.970 25 D CA 1.461 55.378 54.000 -0.138 0.000 0.851 25 D CB -0.229 40.466 40.800 -0.176 0.000 0.943 25 D HN 0.506 nan 8.370 nan 0.000 0.488 26 E N -0.402 119.753 120.200 -0.076 0.000 2.216 26 E HA 0.052 4.403 4.350 0.001 0.000 0.192 26 E C 0.838 177.434 176.600 -0.008 0.000 0.973 26 E CA -0.201 56.211 56.400 0.020 0.000 0.851 26 E CB 0.096 29.878 29.700 0.137 0.000 0.804 26 E HN 0.327 nan 8.360 nan 0.000 0.477 27 M N 1.658 121.229 119.600 -0.049 0.000 2.284 27 M HA 0.040 4.520 4.480 0.001 0.000 0.351 27 M C -0.427 175.775 176.300 -0.162 0.000 1.443 27 M CA 0.162 55.408 55.300 -0.091 0.000 1.031 27 M CB 0.606 33.115 32.600 -0.153 0.000 1.893 27 M HN -0.289 nan 8.290 nan 0.000 0.456 28 D N 3.539 123.860 120.400 -0.132 0.000 2.336 28 D HA 0.137 4.778 4.640 0.001 0.000 0.249 28 D C 0.738 176.936 176.300 -0.170 0.000 1.213 28 D CA 0.070 53.995 54.000 -0.124 0.000 0.870 28 D CB 1.265 42.022 40.800 -0.071 0.000 1.076 28 D HN 0.818 nan 8.370 nan 0.000 0.483 29 T N 1.778 116.225 114.554 -0.179 0.000 2.708 29 T HA -0.139 4.212 4.350 0.001 0.000 0.266 29 T C 1.856 176.451 174.700 -0.175 0.000 1.037 29 T CA 1.494 63.472 62.100 -0.204 0.000 1.146 29 T CB 0.013 68.763 68.868 -0.196 0.000 0.865 29 T HN 0.377 nan 8.240 nan 0.000 0.435 30 S N 0.296 115.916 115.700 -0.133 0.000 2.368 30 S HA -0.027 4.443 4.470 0.001 0.000 0.225 30 S C 2.237 176.778 174.600 -0.099 0.000 1.030 30 S CA 1.161 59.293 58.200 -0.113 0.000 0.999 30 S CB -0.728 62.425 63.200 -0.078 0.000 0.844 30 S HN 0.655 nan 8.310 nan 0.000 0.459 31 G N 0.987 109.733 108.800 -0.090 0.000 2.470 31 G HA2 -0.122 3.838 3.960 0.001 0.000 0.220 31 G HA3 -0.122 3.838 3.960 0.001 0.000 0.220 31 G C 1.265 176.118 174.900 -0.079 0.000 1.121 31 G CA 1.186 46.245 45.100 -0.069 0.000 0.766 31 G HN 0.590 nan 8.290 nan 0.000 0.553 32 V N -2.750 117.093 119.914 -0.117 0.000 3.621 32 V HA 0.276 4.396 4.120 0.001 0.000 0.285 32 V C 2.224 178.325 176.094 0.011 0.000 1.346 32 V CA 0.128 62.386 62.300 -0.071 0.000 1.104 32 V CB 0.164 31.926 31.823 -0.101 0.000 0.913 32 V HN 0.071 nan 8.190 nan 0.000 0.432 33 M N 1.074 120.628 119.600 -0.077 0.000 2.108 33 M HA -0.019 4.461 4.480 0.001 0.000 0.261 33 M C 0.125 176.400 176.300 -0.041 0.000 1.066 33 M CA 1.811 57.039 55.300 -0.119 0.000 1.107 33 M CB -2.559 29.915 32.600 -0.210 0.000 1.356 33 M HN 0.336 nan 8.290 nan 0.000 0.406 34 P HA -0.145 nan 4.420 nan 0.000 0.216 34 P C 2.045 179.357 177.300 0.019 0.000 1.153 34 P CA 1.148 64.250 63.100 0.004 0.000 0.858 34 P CB -0.166 31.535 31.700 0.001 0.000 0.789 35 L N -1.565 119.668 121.223 0.017 0.000 2.046 35 L HA -0.183 4.157 4.340 0.001 0.000 0.208 35 L C 2.340 179.265 176.870 0.093 0.000 1.077 35 L CA 1.098 55.930 54.840 -0.013 0.000 0.747 35 L CB -0.912 41.040 42.059 -0.179 0.000 0.896 35 L HN 0.015 nan 8.230 nan 0.000 0.432 36 L N -0.044 121.318 121.223 0.231 0.000 2.042 36 L HA -0.276 4.065 4.340 0.001 0.000 0.210 36 L C 2.064 179.043 176.870 0.183 0.000 1.076 36 L CA 1.948 56.973 54.840 0.308 0.000 0.749 36 L CB -0.826 41.342 42.059 0.182 0.000 0.893 36 L HN 0.236 nan 8.230 nan 0.000 0.432 37 D N -0.298 120.165 120.400 0.105 0.000 2.149 37 D HA -0.199 4.441 4.640 0.001 0.000 0.198 37 D C 2.094 178.431 176.300 0.062 0.000 0.990 37 D CA 1.471 55.526 54.000 0.092 0.000 0.839 37 D CB 0.019 40.864 40.800 0.076 0.000 0.948 37 D HN 0.573 nan 8.370 nan 0.000 0.460 38 E N 0.015 120.244 120.200 0.049 0.000 2.106 38 E HA -0.097 4.254 4.350 0.001 0.000 0.192 38 E C 2.343 178.949 176.600 0.011 0.000 0.984 38 E CA 0.390 56.809 56.400 0.032 0.000 0.806 38 E CB 0.043 29.753 29.700 0.016 0.000 0.750 38 E HN 0.310 nan 8.360 nan 0.000 0.458 39 I N 1.178 121.754 120.570 0.011 0.000 2.252 39 I HA -0.234 3.937 4.170 0.001 0.000 0.245 39 I C 2.226 178.264 176.117 -0.133 0.000 1.102 39 I CA 1.147 62.424 61.300 -0.038 0.000 1.385 39 I CB -0.117 37.903 38.000 0.034 0.000 1.064 39 I HN 0.069 nan 8.210 nan 0.000 0.414 40 E N 0.358 120.483 120.200 -0.125 0.000 2.106 40 E HA -0.263 4.088 4.350 0.001 0.000 0.192 40 E C 2.006 178.392 176.600 -0.357 0.000 0.984 40 E CA 0.914 57.084 56.400 -0.383 0.000 0.806 40 E CB -0.057 29.503 29.700 -0.233 0.000 0.750 40 E HN 0.453 nan 8.360 nan 0.000 0.458 41 E N 0.957 121.099 120.200 -0.096 0.000 2.097 41 E HA -0.222 4.128 4.350 0.001 0.000 0.196 41 E C 1.987 178.580 176.600 -0.012 0.000 1.000 41 E CA 1.164 57.568 56.400 0.007 0.000 0.804 41 E CB -0.018 29.724 29.700 0.070 0.000 0.740 41 E HN 0.237 nan 8.360 nan 0.000 0.454 42 I N 0.469 120.985 120.570 -0.090 0.000 2.286 42 I HA -0.187 3.983 4.170 0.001 0.000 0.245 42 I C 2.580 178.502 176.117 -0.325 0.000 1.104 42 I CA 0.796 61.917 61.300 -0.299 0.000 1.397 42 I CB -0.366 37.443 38.000 -0.319 0.000 1.072 42 I HN 0.173 nan 8.210 nan 0.000 0.417 43 A N 0.427 123.084 122.820 -0.273 0.000 1.908 43 A HA -0.241 4.079 4.320 0.001 0.000 0.218 43 A C 1.923 179.480 177.584 -0.044 0.000 1.181 43 A CA 1.692 53.599 52.037 -0.215 0.000 0.627 43 A CB -1.206 17.621 19.000 -0.289 0.000 0.818 43 A HN 0.556 nan 8.150 nan 0.000 0.445 44 H N -1.295 117.751 119.070 -0.040 0.000 2.533 44 H HA 0.074 4.630 4.556 0.000 0.000 0.271 44 H C -0.243 175.095 175.328 0.016 0.000 1.000 44 H CA -0.198 55.850 56.048 0.001 0.000 1.149 44 H CB 0.200 29.978 29.762 0.026 0.000 1.375 44 H HN 0.377 nan 8.280 nan 0.000 0.582 45 D N 1.164 121.621 120.400 0.094 0.000 2.338 45 D HA -0.051 4.590 4.640 0.001 0.000 0.255 45 D C 1.144 177.508 176.300 0.107 0.000 1.237 45 D CA -0.053 54.011 54.000 0.106 0.000 0.883 45 D CB 0.991 41.857 40.800 0.109 0.000 1.087 45 D HN 0.267 nan 8.370 nan 0.000 0.485 46 S N 1.465 117.232 115.700 0.111 0.000 2.515 46 S HA -0.154 4.316 4.470 0.001 0.000 0.231 46 S C 1.698 176.359 174.600 0.101 0.000 0.987 46 S CA 0.963 59.224 58.200 0.100 0.000 0.936 46 S CB -0.502 62.743 63.200 0.075 0.000 0.766 46 S HN 0.580 nan 8.310 nan 0.000 0.528 47 T N -0.227 114.397 114.554 0.118 0.000 3.113 47 T HA 0.273 4.623 4.350 0.001 0.000 0.256 47 T C 0.527 175.307 174.700 0.134 0.000 1.131 47 T CA -0.283 61.889 62.100 0.119 0.000 1.074 47 T CB -0.710 68.238 68.868 0.133 0.000 0.944 47 T HN 0.588 nan 8.240 nan 0.000 0.516 48 I N 3.402 124.052 120.570 0.135 0.000 2.304 48 I HA 0.283 4.454 4.170 0.001 0.000 0.291 48 I C -0.145 176.061 176.117 0.148 0.000 1.018 48 I CA -1.016 60.352 61.300 0.113 0.000 1.260 48 I CB 0.622 38.654 38.000 0.054 0.000 1.390 48 I HN 0.204 nan 8.210 nan 0.000 0.475 49 D N 5.541 126.022 120.400 0.135 0.000 2.344 49 D HA -0.040 4.600 4.640 0.001 0.000 0.244 49 D C 0.578 177.064 176.300 0.310 0.000 1.134 49 D CA -0.351 53.757 54.000 0.179 0.000 0.930 49 D CB 0.974 41.828 40.800 0.091 0.000 1.175 49 D HN 0.440 nan 8.370 nan 0.000 0.437 50 F N 0.247 120.199 119.950 0.003 0.000 2.216 50 F HA -0.065 4.462 4.527 0.001 0.000 0.300 50 F C 2.489 178.296 175.800 0.012 0.000 1.085 50 F CA 0.685 58.688 58.000 0.006 0.000 1.326 50 F CB -1.048 37.960 39.000 0.013 0.000 1.027 50 F HN 0.424 nan 8.300 nan 0.000 0.497 51 E N 0.148 120.472 120.200 0.207 0.000 2.051 51 E HA -0.150 4.201 4.350 0.001 0.000 0.192 51 E C 2.415 179.080 176.600 0.108 0.000 0.991 51 E CA 1.750 58.231 56.400 0.136 0.000 0.799 51 E CB -0.265 29.499 29.700 0.106 0.000 0.748 51 E HN 0.126 nan 8.360 nan 0.000 0.449 52 S N -0.081 115.650 115.700 0.050 0.000 2.368 52 S HA -0.152 4.318 4.470 0.001 0.000 0.225 52 S C 2.005 176.558 174.600 -0.079 0.000 1.030 52 S CA 0.893 59.034 58.200 -0.098 0.000 0.999 52 S CB -0.382 62.643 63.200 -0.291 0.000 0.844 52 S HN 0.455 nan 8.310 nan 0.000 0.459 53 A N 1.797 124.594 122.820 -0.040 0.000 1.883 53 A HA -0.163 4.158 4.320 0.001 0.000 0.217 53 A C 2.056 179.634 177.584 -0.011 0.000 1.186 53 A CA 1.728 53.730 52.037 -0.058 0.000 0.624 53 A CB -0.526 18.416 19.000 -0.098 0.000 0.822 53 A HN 0.419 nan 8.150 nan 0.000 0.444 54 K N -1.218 119.199 120.400 0.028 0.000 2.097 54 K HA -0.221 4.099 4.320 0.001 0.000 0.206 54 K C 2.089 178.743 176.600 0.091 0.000 1.049 54 K CA 1.399 57.712 56.287 0.045 0.000 0.933 54 K CB -0.397 32.141 32.500 0.063 0.000 0.717 54 K HN 0.765 nan 8.250 nan 0.000 0.442 55 H N 1.024 120.120 119.070 0.043 0.000 2.265 55 H HA -0.207 4.350 4.556 0.002 0.000 0.295 55 H C 2.190 177.609 175.328 0.151 0.000 1.084 55 H CA 2.273 58.379 56.048 0.097 0.000 1.261 55 H CB -0.264 29.570 29.762 0.120 0.000 1.360 55 H HN 0.329 nan 8.280 nan 0.000 0.487 56 I N 0.437 121.123 120.570 0.194 0.000 2.163 56 I HA -0.261 3.909 4.170 0.001 0.000 0.240 56 I C 2.294 178.451 176.117 0.066 0.000 1.081 56 I CA 1.273 62.710 61.300 0.228 0.000 1.353 56 I CB -0.146 37.992 38.000 0.228 0.000 1.054 56 I HN 0.227 nan 8.210 nan 0.000 0.407 57 L N 0.155 121.376 121.223 -0.004 0.000 2.313 57 L HA -0.093 4.247 4.340 0.001 0.000 0.214 57 L C 1.393 178.238 176.870 -0.041 0.000 1.119 57 L CA 0.768 55.572 54.840 -0.060 0.000 0.809 57 L CB -0.605 41.407 42.059 -0.079 0.000 0.933 57 L HN 0.238 nan 8.230 nan 0.000 0.449 58 D N -0.863 119.529 120.400 -0.012 0.000 2.349 58 D HA -0.054 4.587 4.640 0.001 0.000 0.215 58 D C 0.684 176.987 176.300 0.006 0.000 1.016 58 D CA 0.314 54.311 54.000 -0.006 0.000 0.870 58 D CB 0.085 40.889 40.800 0.006 0.000 0.917 58 D HN 0.137 nan 8.370 nan 0.000 0.524 59 D N 0.116 120.533 120.400 0.027 0.000 2.424 59 D HA 0.063 4.703 4.640 0.001 0.000 0.244 59 D C 1.174 177.525 176.300 0.085 0.000 1.134 59 D CA -0.058 53.989 54.000 0.079 0.000 0.881 59 D CB 1.455 42.398 40.800 0.238 0.000 1.191 59 D HN 0.059 nan 8.370 nan 0.000 0.445 60 A N 4.403 127.269 122.820 0.076 0.000 1.978 60 A HA -0.192 4.128 4.320 0.001 0.000 0.220 60 A C 1.822 179.460 177.584 0.090 0.000 1.170 60 A CA 1.334 53.409 52.037 0.063 0.000 0.636 60 A CB -0.291 18.738 19.000 0.047 0.000 0.810 60 A HN 0.768 nan 8.150 nan 0.000 0.448 61 E N -1.709 118.591 120.200 0.167 0.000 2.347 61 E HA -0.101 4.250 4.350 0.001 0.000 0.196 61 E C 1.523 178.195 176.600 0.120 0.000 1.008 61 E CA 0.939 57.468 56.400 0.215 0.000 0.852 61 E CB -0.055 29.875 29.700 0.382 0.000 0.783 61 E HN 0.578 nan 8.360 nan 0.000 0.505 62 M N 0.404 120.010 119.600 0.011 0.000 2.441 62 M HA 0.081 4.561 4.480 0.001 0.000 0.244 62 M C 1.338 177.569 176.300 -0.116 0.000 1.122 62 M CA 0.571 55.739 55.300 -0.221 0.000 1.041 62 M CB 0.044 32.426 32.600 -0.363 0.000 1.438 62 M HN -0.102 nan 8.290 nan 0.000 0.484 63 N N -0.443 118.240 118.700 -0.028 0.000 2.069 63 N HA -0.284 4.457 4.740 0.001 0.000 0.191 63 N C 1.859 177.369 175.510 0.001 0.000 1.031 63 N CA 2.171 55.212 53.050 -0.015 0.000 0.852 63 N CB -0.224 38.272 38.487 0.016 0.000 1.018 63 N HN 0.549 nan 8.380 nan 0.000 0.423 64 H N -0.619 118.417 119.070 -0.057 0.000 2.353 64 H HA 0.116 4.672 4.556 0.001 0.000 0.300 64 H C 1.829 177.118 175.328 -0.066 0.000 1.090 64 H CA 2.016 58.035 56.048 -0.049 0.000 1.327 64 H CB -0.549 29.193 29.762 -0.035 0.000 1.383 64 H HN 0.355 nan 8.280 nan 0.000 0.508 65 A N 0.450 123.181 122.820 -0.148 0.000 1.898 65 A HA -0.078 4.242 4.320 0.001 0.000 0.216 65 A C 2.399 179.860 177.584 -0.205 0.000 1.181 65 A CA 1.410 53.316 52.037 -0.219 0.000 0.620 65 A CB -0.939 17.938 19.000 -0.205 0.000 0.819 65 A HN 0.468 nan 8.150 nan 0.000 0.442 66 L N 0.985 122.101 121.223 -0.178 0.000 2.012 66 L HA -0.181 4.159 4.340 0.001 0.000 0.210 66 L C 2.772 179.564 176.870 -0.131 0.000 1.073 66 L CA 2.925 57.674 54.840 -0.152 0.000 0.748 66 L CB -0.755 41.220 42.059 -0.140 0.000 0.891 66 L HN 0.519 nan 8.230 nan 0.000 0.431 67 S N -1.062 114.558 115.700 -0.132 0.000 2.383 67 S HA -0.212 4.258 4.470 0.001 0.000 0.229 67 S C 2.065 176.604 174.600 -0.102 0.000 1.030 67 S CA 1.607 59.741 58.200 -0.110 0.000 1.002 67 S CB -0.983 62.165 63.200 -0.087 0.000 0.829 67 S HN 0.510 nan 8.310 nan 0.000 0.467 68 L N 0.542 121.665 121.223 -0.168 0.000 2.027 68 L HA 0.048 4.389 4.340 0.001 0.000 0.206 68 L C 2.673 179.551 176.870 0.012 0.000 1.074 68 L CA 1.282 56.056 54.840 -0.110 0.000 0.745 68 L CB -0.486 41.449 42.059 -0.207 0.000 0.898 68 L HN 0.314 nan 8.230 nan 0.000 0.433 69 I N -0.589 119.969 120.570 -0.019 0.000 2.179 69 I HA -0.298 3.873 4.170 0.001 0.000 0.242 69 I C 2.750 178.959 176.117 0.154 0.000 1.088 69 I CA 1.299 62.634 61.300 0.060 0.000 1.357 69 I CB -0.289 37.690 38.000 -0.035 0.000 1.051 69 I HN 0.193 nan 8.210 nan 0.000 0.409 70 R N 0.703 121.236 120.500 0.054 0.000 2.081 70 R HA -0.216 4.125 4.340 0.001 0.000 0.235 70 R C 2.341 178.727 176.300 0.143 0.000 1.131 70 R CA 1.536 57.678 56.100 0.069 0.000 0.960 70 R CB -0.326 29.937 30.300 -0.061 0.000 0.856 70 R HN 0.297 nan 8.270 nan 0.000 0.436 71 K N 0.371 120.840 120.400 0.114 0.000 2.026 71 K HA -0.192 4.128 4.320 0.001 0.000 0.208 71 K C 1.930 178.653 176.600 0.206 0.000 1.048 71 K CA 1.513 57.882 56.287 0.137 0.000 0.929 71 K CB -0.242 32.324 32.500 0.110 0.000 0.713 71 K HN 0.071 nan 8.250 nan 0.000 0.439 72 F N 0.499 120.517 119.950 0.114 0.000 2.134 72 F HA -0.223 4.304 4.527 0.001 0.000 0.299 72 F C 2.034 177.915 175.800 0.135 0.000 1.097 72 F CA 1.490 59.566 58.000 0.127 0.000 1.264 72 F CB -0.553 38.523 39.000 0.126 0.000 1.001 72 F HN 0.114 nan 8.300 nan 0.000 0.479 73 Y N 0.011 120.346 120.300 0.058 0.000 2.145 73 Y HA -0.184 4.367 4.550 0.001 0.000 0.286 73 Y C 2.603 178.471 175.900 -0.053 0.000 1.145 73 Y CA 1.939 60.019 58.100 -0.034 0.000 1.148 73 Y CB -0.974 37.541 38.460 0.092 0.000 0.981 73 Y HN 0.005 nan 8.280 nan 0.000 0.507 74 V N 0.667 120.635 119.914 0.090 0.000 2.287 74 V HA -0.362 3.759 4.120 0.001 0.000 0.248 74 V C 1.807 177.911 176.094 0.017 0.000 1.053 74 V CA 2.731 65.071 62.300 0.067 0.000 1.027 74 V CB -0.646 31.291 31.823 0.190 0.000 0.646 74 V HN 0.586 nan 8.190 nan 0.000 0.447 75 N N -0.442 118.279 118.700 0.035 0.000 2.120 75 N HA -0.197 4.543 4.740 0.001 0.000 0.188 75 N C 1.727 177.200 175.510 -0.061 0.000 1.024 75 N CA 1.511 54.645 53.050 0.139 0.000 0.852 75 N CB -0.209 38.381 38.487 0.171 0.000 1.003 75 N HN 0.445 nan 8.380 nan 0.000 0.424 76 L N 1.005 122.012 121.223 -0.361 0.000 2.056 76 L HA 0.056 4.396 4.340 0.001 0.000 0.207 76 L C 2.158 178.868 176.870 -0.266 0.000 1.078 76 L CA 1.573 56.127 54.840 -0.476 0.000 0.749 76 L CB -1.037 40.513 42.059 -0.848 0.000 0.901 76 L HN 0.078 nan 8.230 nan 0.000 0.433 77 G N -0.527 108.117 108.800 -0.260 0.000 2.446 77 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 77 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 77 G C 1.556 176.487 174.900 0.051 0.000 1.168 77 G CA 1.134 46.173 45.100 -0.102 0.000 0.771 77 G HN 0.407 nan 8.290 nan 0.000 0.551 78 M N 0.633 120.280 119.600 0.079 0.000 2.117 78 M HA 0.098 4.578 4.480 0.001 0.000 0.262 78 M C 2.270 178.704 176.300 0.223 0.000 1.065 78 M CA 1.745 57.155 55.300 0.184 0.000 1.114 78 M CB -0.381 32.373 32.600 0.255 0.000 1.361 78 M HN 0.214 nan 8.290 nan 0.000 0.408 79 K N -0.253 120.209 120.400 0.103 0.000 2.057 79 K HA -0.060 4.261 4.320 0.001 0.000 0.206 79 K C 1.825 178.407 176.600 -0.031 0.000 1.050 79 K CA 1.461 57.662 56.287 -0.143 0.000 0.935 79 K CB -0.438 31.711 32.500 -0.585 0.000 0.715 79 K HN 0.456 nan 8.250 nan 0.000 0.439 80 L N 0.671 121.912 121.223 0.029 0.000 2.042 80 L HA -0.264 4.076 4.340 0.001 0.000 0.210 80 L C 2.671 179.722 176.870 0.303 0.000 1.076 80 L CA 1.560 56.505 54.840 0.176 0.000 0.749 80 L CB -0.470 41.745 42.059 0.260 0.000 0.893 80 L HN 0.385 nan 8.230 nan 0.000 0.432 81 Q N -0.913 119.044 119.800 0.262 0.000 2.050 81 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 81 Q C 2.369 178.364 176.000 -0.009 0.000 0.980 81 Q CA 1.341 57.186 55.803 0.071 0.000 0.840 81 Q CB -0.111 28.652 28.738 0.041 0.000 0.898 81 Q HN 0.457 nan 8.270 nan 0.000 0.424 82 M N 0.525 120.152 119.600 0.045 0.000 2.080 82 M HA -0.175 4.305 4.480 0.001 0.000 0.260 82 M C 1.847 178.144 176.300 -0.005 0.000 1.068 82 M CA 1.629 56.945 55.300 0.026 0.000 1.109 82 M CB -0.892 31.765 32.600 0.094 0.000 1.342 82 M HN 0.235 nan 8.290 nan 0.000 0.405 83 E N 0.017 120.220 120.200 0.005 0.000 2.051 83 E HA -0.236 4.114 4.350 0.001 0.000 0.192 83 E C 2.069 178.659 176.600 -0.017 0.000 0.991 83 E CA 1.318 57.713 56.400 -0.008 0.000 0.799 83 E CB -0.106 29.590 29.700 -0.006 0.000 0.748 83 E HN 0.216 nan 8.360 nan 0.000 0.449 84 K N 1.169 121.562 120.400 -0.011 0.000 2.057 84 K HA -0.067 4.253 4.320 0.001 0.000 0.206 84 K C 1.851 178.367 176.600 -0.139 0.000 1.050 84 K CA 1.372 57.621 56.287 -0.063 0.000 0.935 84 K CB -0.469 31.954 32.500 -0.127 0.000 0.715 84 K HN 0.097 nan 8.250 nan 0.000 0.439 85 A N 0.566 123.291 122.820 -0.160 0.000 1.873 85 A HA -0.272 4.048 4.320 0.001 0.000 0.218 85 A C 2.242 179.755 177.584 -0.118 0.000 1.193 85 A CA 2.193 54.135 52.037 -0.159 0.000 0.629 85 A CB -0.955 17.966 19.000 -0.132 0.000 0.826 85 A HN 0.489 nan 8.150 nan 0.000 0.447 86 Q N -0.345 119.405 119.800 -0.082 0.000 2.124 86 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 86 Q C 1.954 177.913 176.000 -0.068 0.000 0.977 86 Q CA 2.176 57.939 55.803 -0.066 0.000 0.850 86 Q CB -0.350 28.361 28.738 -0.045 0.000 0.901 86 Q HN 0.789 nan 8.270 nan 0.000 0.429 87 E N -1.219 118.942 120.200 -0.066 0.000 2.077 87 E HA -0.160 4.191 4.350 0.001 0.000 0.193 87 E C 1.790 178.340 176.600 -0.084 0.000 0.989 87 E CA 1.418 57.782 56.400 -0.061 0.000 0.800 87 E CB 0.063 29.736 29.700 -0.045 0.000 0.746 87 E HN 0.260 nan 8.360 nan 0.000 0.452 88 V N 1.210 121.053 119.914 -0.118 0.000 2.343 88 V HA -0.275 3.845 4.120 0.001 0.000 0.247 88 V C 2.356 178.365 176.094 -0.142 0.000 1.051 88 V CA 1.699 63.904 62.300 -0.159 0.000 1.036 88 V CB -0.391 31.293 31.823 -0.231 0.000 0.654 88 V HN 0.346 nan 8.190 nan 0.000 0.451 89 I N -0.163 120.333 120.570 -0.124 0.000 2.264 89 I HA -0.258 3.912 4.170 0.001 0.000 0.248 89 I C 2.278 178.348 176.117 -0.078 0.000 1.111 89 I CA 1.725 62.963 61.300 -0.103 0.000 1.382 89 I CB -0.256 37.692 38.000 -0.088 0.000 1.060 89 I HN 0.389 nan 8.210 nan 0.000 0.418 90 E N -0.393 119.766 120.200 -0.068 0.000 2.479 90 E HA 0.041 4.391 4.350 0.001 0.000 0.193 90 E C 0.779 177.351 176.600 -0.046 0.000 1.049 90 E CA -0.162 56.207 56.400 -0.051 0.000 0.870 90 E CB 0.333 30.008 29.700 -0.042 0.000 0.944 90 E HN 0.190 nan 8.360 nan 0.000 0.492 91 S N 0.845 116.511 115.700 -0.057 0.000 2.580 91 S HA -0.001 4.470 4.470 0.001 0.000 0.274 91 S C 0.591 175.171 174.600 -0.034 0.000 1.329 91 S CA -0.640 57.532 58.200 -0.047 0.000 1.036 91 S CB 0.744 63.907 63.200 -0.061 0.000 0.919 91 S HN 0.009 nan 8.310 nan 0.000 0.515 92 D N 2.207 122.595 120.400 -0.020 0.000 2.347 92 D HA 0.076 4.716 4.640 0.001 0.000 0.215 92 D C -0.090 176.211 176.300 0.002 0.000 0.976 92 D CA 0.716 54.711 54.000 -0.009 0.000 0.884 92 D CB 0.158 40.955 40.800 -0.004 0.000 0.915 92 D HN 0.335 nan 8.370 nan 0.000 0.526 93 S N 0.989 116.688 115.700 -0.002 0.000 2.204 93 S HA 0.163 4.633 4.470 0.001 0.000 0.147 93 S C -1.845 172.756 174.600 0.003 0.000 1.711 93 S CA -0.920 57.293 58.200 0.022 0.000 1.274 93 S CB 2.160 65.375 63.200 0.024 0.000 1.257 93 S HN 0.024 nan 8.310 nan 0.000 0.404 94 P HA -0.089 nan 4.420 nan 0.000 0.216 94 P C 0.817 177.982 177.300 -0.224 0.000 1.150 94 P CA 1.122 64.122 63.100 -0.167 0.000 0.837 94 P CB 0.030 31.575 31.700 -0.258 0.000 0.786 95 W N 0.969 122.215 121.300 -0.090 0.000 2.381 95 W HA -0.049 4.611 4.660 0.001 0.000 0.301 95 W C 2.767 179.210 176.519 -0.126 0.000 1.205 95 W CA 1.121 58.399 57.345 -0.112 0.000 1.285 95 W CB -0.853 28.554 29.460 -0.088 0.000 1.133 95 W HN 0.075 nan 8.180 nan 0.000 0.521 96 E N -0.243 120.027 120.200 0.118 0.000 2.051 96 E HA -0.211 4.140 4.350 0.001 0.000 0.192 96 E C 1.911 178.491 176.600 -0.033 0.000 0.991 96 E CA 2.094 58.510 56.400 0.027 0.000 0.799 96 E CB -0.203 29.514 29.700 0.027 0.000 0.748 96 E HN 0.092 nan 8.360 nan 0.000 0.449 97 T N 1.611 116.139 114.554 -0.043 0.000 2.684 97 T HA -0.200 4.151 4.350 0.001 0.000 0.267 97 T C 1.806 176.455 174.700 -0.085 0.000 1.036 97 T CA 1.299 63.363 62.100 -0.060 0.000 1.148 97 T CB -0.355 68.468 68.868 -0.074 0.000 0.863 97 T HN 0.129 nan 8.240 nan 0.000 0.436 98 L N 1.328 122.461 121.223 -0.149 0.000 2.012 98 L HA -0.087 4.253 4.340 0.001 0.000 0.210 98 L C 2.449 179.191 176.870 -0.214 0.000 1.073 98 L CA 1.788 56.521 54.840 -0.178 0.000 0.748 98 L CB -0.414 41.485 42.059 -0.266 0.000 0.891 98 L HN 0.096 nan 8.230 nan 0.000 0.431 99 R N -0.827 119.440 120.500 -0.388 0.000 2.193 99 R HA -0.078 4.263 4.340 0.001 0.000 0.229 99 R C 2.136 178.258 176.300 -0.296 0.000 1.110 99 R CA 1.181 56.819 56.100 -0.770 0.000 0.988 99 R CB -0.461 29.512 30.300 -0.544 0.000 0.871 99 R HN 0.643 nan 8.270 nan 0.000 0.458 100 S N -0.106 115.542 115.700 -0.087 0.000 2.593 100 S HA -0.008 4.463 4.470 0.001 0.000 0.217 100 S C 0.440 175.119 174.600 0.131 0.000 0.966 100 S CA -0.574 57.636 58.200 0.018 0.000 0.914 100 S CB -0.224 62.984 63.200 0.013 0.000 0.776 100 S HN 0.182 nan 8.310 nan 0.000 0.523 101 F N 3.066 123.025 119.950 0.015 0.000 2.629 101 F HA 0.139 4.667 4.527 0.001 0.000 0.377 101 F C 1.283 177.166 175.800 0.138 0.000 1.101 101 F CA -1.271 56.793 58.000 0.106 0.000 1.301 101 F CB 0.051 39.150 39.000 0.165 0.000 1.062 101 F HN 0.216 nan 8.300 nan 0.000 0.583 102 Y N 5.166 125.157 120.300 -0.516 0.000 2.151 102 Y HA -0.280 4.270 4.550 0.001 0.000 0.284 102 Y C 1.409 176.920 175.900 -0.648 0.000 1.166 102 Y CA 2.119 59.830 58.100 -0.648 0.000 1.163 102 Y CB -0.478 37.444 38.460 -0.896 0.000 0.974 102 Y HN 0.542 nan 8.280 nan 0.000 0.511 103 F N -2.125 117.465 119.950 -0.600 0.000 2.765 103 F HA 0.054 4.581 4.527 0.000 0.000 0.302 103 F C 1.848 177.729 175.800 0.134 0.000 1.111 103 F CA -0.159 57.704 58.000 -0.228 0.000 1.359 103 F CB -1.039 37.961 39.000 -0.001 0.000 1.097 103 F HN 0.075 nan 8.300 nan 0.000 0.577 104 Y N 2.505 122.941 120.300 0.226 0.000 2.081 104 Y HA -0.205 4.346 4.550 0.001 0.000 0.280 104 Y C -0.714 175.318 175.900 0.221 0.000 1.163 104 Y CA 2.044 60.346 58.100 0.336 0.000 1.135 104 Y CB -1.578 37.050 38.460 0.280 0.000 0.970 104 Y HN -0.030 nan 8.280 nan 0.000 0.498 105 P HA -0.144 nan 4.420 nan 0.000 0.216 105 P C 1.173 178.458 177.300 -0.024 0.000 1.150 105 P CA 2.107 65.241 63.100 0.056 0.000 0.837 105 P CB -0.064 31.662 31.700 0.043 0.000 0.786 106 R N -1.864 118.619 120.500 -0.028 0.000 2.092 106 R HA -0.118 4.222 4.340 0.001 0.000 0.231 106 R C 2.346 178.538 176.300 -0.180 0.000 1.119 106 R CA 1.235 57.270 56.100 -0.109 0.000 0.970 106 R CB -0.880 29.346 30.300 -0.123 0.000 0.864 106 R HN 0.249 nan 8.270 nan 0.000 0.440 107 Y N 1.123 121.410 120.300 -0.021 0.000 2.207 107 Y HA -0.206 4.345 4.550 0.001 0.000 0.287 107 Y C 2.170 178.016 175.900 -0.090 0.000 1.156 107 Y CA 1.268 59.340 58.100 -0.047 0.000 1.182 107 Y CB -0.330 38.116 38.460 -0.024 0.000 0.979 107 Y HN 0.001 nan 8.280 nan 0.000 0.521 108 L N -0.320 120.872 121.223 -0.051 0.000 2.012 108 L HA -0.261 4.080 4.340 0.001 0.000 0.210 108 L C 2.500 179.378 176.870 0.013 0.000 1.073 108 L CA 1.920 56.742 54.840 -0.030 0.000 0.748 108 L CB -0.600 41.416 42.059 -0.071 0.000 0.891 108 L HN 0.272 nan 8.230 nan 0.000 0.431 109 E N 0.418 120.600 120.200 -0.029 0.000 2.051 109 E HA -0.274 4.077 4.350 0.001 0.000 0.192 109 E C 2.244 178.812 176.600 -0.053 0.000 0.991 109 E CA 1.247 57.623 56.400 -0.040 0.000 0.799 109 E CB -0.038 29.622 29.700 -0.067 0.000 0.748 109 E HN 0.254 nan 8.360 nan 0.000 0.449 110 L N 0.792 121.963 121.223 -0.086 0.000 1.989 110 L HA -0.190 4.151 4.340 0.001 0.000 0.211 110 L C 2.345 179.184 176.870 -0.051 0.000 1.071 110 L CA 1.534 56.316 54.840 -0.097 0.000 0.749 110 L CB -0.717 41.247 42.059 -0.158 0.000 0.890 110 L HN 0.258 nan 8.230 nan 0.000 0.431 111 L N -0.493 120.741 121.223 0.019 0.000 2.083 111 L HA -0.188 4.152 4.340 0.001 0.000 0.209 111 L C 2.482 179.294 176.870 -0.096 0.000 1.083 111 L CA 1.675 56.525 54.840 0.016 0.000 0.752 111 L CB -0.730 41.426 42.059 0.162 0.000 0.899 111 L HN 0.280 nan 8.230 nan 0.000 0.433 112 K N -0.721 119.692 120.400 0.022 0.000 2.026 112 K HA -0.157 4.163 4.320 0.001 0.000 0.208 112 K C 1.839 178.370 176.600 -0.116 0.000 1.048 112 K CA 1.455 57.755 56.287 0.022 0.000 0.929 112 K CB -0.316 32.230 32.500 0.077 0.000 0.713 112 K HN 0.378 nan 8.250 nan 0.000 0.439 113 N N 1.299 119.931 118.700 -0.114 0.000 2.166 113 N HA -0.149 4.592 4.740 0.001 0.000 0.186 113 N C 1.605 176.978 175.510 -0.229 0.000 1.019 113 N CA 1.201 54.164 53.050 -0.145 0.000 0.856 113 N CB -0.106 38.313 38.487 -0.113 0.000 0.993 113 N HN 0.347 nan 8.380 nan 0.000 0.426 114 E N 0.699 120.738 120.200 -0.269 0.000 2.072 114 E HA -0.032 4.319 4.350 0.001 0.000 0.191 114 E C 1.943 178.050 176.600 -0.822 0.000 0.985 114 E CA 0.953 57.130 56.400 -0.372 0.000 0.801 114 E CB -0.065 29.516 29.700 -0.199 0.000 0.750 114 E HN 0.336 nan 8.360 nan 0.000 0.452 115 A N 1.355 123.585 122.820 -0.982 0.000 1.933 115 A HA -0.123 4.197 4.320 0.001 0.000 0.218 115 A C 2.327 179.439 177.584 -0.786 0.000 1.175 115 A CA 1.688 52.852 52.037 -1.456 0.000 0.628 115 A CB -0.504 17.896 19.000 -1.000 0.000 0.814 115 A HN 0.296 nan 8.150 nan 0.000 0.444 116 A N -0.582 121.976 122.820 -0.436 0.000 1.872 116 A HA 0.084 4.405 4.320 0.001 0.000 0.214 116 A C 2.098 179.550 177.584 -0.221 0.000 1.187 116 A CA 1.489 53.385 52.037 -0.236 0.000 0.614 116 A CB -0.629 18.285 19.000 -0.144 0.000 0.826 116 A HN 0.663 nan 8.150 nan 0.000 0.442 117 L N 0.168 121.238 121.223 -0.256 0.000 2.012 117 L HA -0.066 4.275 4.340 0.001 0.000 0.210 117 L C 2.114 178.890 176.870 -0.156 0.000 1.073 117 L CA 2.421 57.152 54.840 -0.181 0.000 0.748 117 L CB -0.743 41.205 42.059 -0.185 0.000 0.891 117 L HN 0.284 nan 8.230 nan 0.000 0.431 118 G N -1.659 106.964 108.800 -0.294 0.000 3.141 118 G HA2 0.013 3.974 3.960 0.001 0.000 0.218 118 G HA3 0.013 3.974 3.960 0.001 0.000 0.218 118 G C 0.460 175.392 174.900 0.053 0.000 1.170 118 G CA -0.177 44.873 45.100 -0.084 0.000 0.769 118 G HN 0.440 nan 8.290 nan 0.000 0.546 119 R N -0.454 120.004 120.500 -0.070 0.000 3.251 119 R HA -0.157 4.183 4.340 0.001 0.000 0.249 119 R C -0.618 175.809 176.300 0.212 0.000 0.949 119 R CA 0.097 56.224 56.100 0.044 0.000 0.645 119 R CB -2.135 28.220 30.300 0.092 0.000 1.065 119 R HN 0.233 nan 8.270 nan 0.000 0.452 120 F N 0.874 120.825 119.950 0.000 0.000 2.572 120 F HA 0.151 4.679 4.527 0.001 0.000 0.370 120 F C 1.537 177.375 175.800 0.063 0.000 1.103 120 F CA -0.040 57.970 58.000 0.018 0.000 1.286 120 F CB 0.324 39.298 39.000 -0.043 0.000 1.105 120 F HN -0.031 nan 8.300 nan 0.000 0.583 121 R N 2.396 123.054 120.500 0.263 0.000 2.740 121 R HA 0.382 4.722 4.340 0.001 0.000 0.282 121 R C -0.104 176.283 176.300 0.145 0.000 0.969 121 R CA -1.154 55.052 56.100 0.176 0.000 0.918 121 R CB 1.931 32.305 30.300 0.125 0.000 1.175 121 R HN 0.635 nan 8.270 nan 0.000 0.464 122 R N -0.009 120.567 120.500 0.126 0.000 2.640 122 R HA 0.095 4.436 4.340 0.001 0.000 0.270 122 R C 1.011 177.350 176.300 0.065 0.000 1.024 122 R CA 1.300 57.455 56.100 0.091 0.000 1.085 122 R CB 0.089 30.428 30.300 0.065 0.000 0.963 122 R HN 0.975 nan 8.270 nan 0.000 0.426 123 G N 1.384 110.215 108.800 0.052 0.000 2.205 123 G HA2 -0.313 3.648 3.960 0.001 0.000 0.261 123 G HA3 -0.313 3.648 3.960 0.001 0.000 0.261 123 G C 0.102 175.024 174.900 0.036 0.000 0.980 123 G CA 0.175 45.299 45.100 0.040 0.000 0.632 123 G HN 0.635 nan 8.290 nan 0.000 0.533 124 E N 0.139 120.360 120.200 0.036 0.000 2.392 124 E HA 0.474 4.824 4.350 0.001 0.000 0.259 124 E C 0.512 177.118 176.600 0.011 0.000 1.108 124 E CA -0.395 56.021 56.400 0.026 0.000 0.916 124 E CB 0.466 30.181 29.700 0.024 0.000 0.989 124 E HN 0.349 nan 8.360 nan 0.000 0.432 125 R N 0.693 121.212 120.500 0.030 0.000 2.229 125 R HA 0.484 4.825 4.340 0.001 0.000 0.328 125 R C -0.837 175.493 176.300 0.050 0.000 1.009 125 R CA -0.345 55.784 56.100 0.050 0.000 0.864 125 R CB 1.541 31.897 30.300 0.093 0.000 1.085 125 R HN 0.390 nan 8.270 nan 0.000 0.453 126 A N 2.789 125.605 122.820 -0.005 0.000 2.350 126 A HA 0.645 4.965 4.320 0.001 0.000 0.324 126 A C -0.779 176.774 177.584 -0.051 0.000 1.118 126 A CA -0.686 51.318 52.037 -0.054 0.000 0.783 126 A CB 1.493 20.397 19.000 -0.159 0.000 1.236 126 A HN 0.456 nan 8.150 nan 0.000 0.457 127 V N 1.777 121.605 119.914 -0.143 0.000 2.555 127 V HA 0.507 4.627 4.120 0.001 0.000 0.302 127 V C -1.115 174.906 176.094 -0.120 0.000 1.038 127 V CA -0.300 61.870 62.300 -0.216 0.000 0.887 127 V CB 1.464 32.941 31.823 -0.577 0.000 0.991 127 V HN 0.782 nan 8.190 nan 0.000 0.434 128 F N 5.675 125.514 119.950 -0.184 0.000 2.445 128 F HA 0.626 5.153 4.527 0.001 0.000 0.348 128 F C -0.213 175.501 175.800 -0.143 0.000 1.125 128 F CA -0.591 57.323 58.000 -0.143 0.000 0.983 128 F CB 1.018 39.957 39.000 -0.102 0.000 1.198 128 F HN 0.349 nan 8.300 nan 0.000 0.436 129 I N 6.157 126.381 120.570 -0.578 0.000 2.337 129 I HA 0.420 4.590 4.170 0.001 0.000 0.291 129 I C 0.650 176.503 176.117 -0.440 0.000 1.046 129 I CA -0.019 61.038 61.300 -0.405 0.000 1.324 129 I CB 0.713 38.489 38.000 -0.375 0.000 1.409 129 I HN 0.916 nan 8.210 nan 0.000 0.494 130 G N 4.211 112.918 108.800 -0.155 0.000 2.580 130 G HA2 -0.148 3.812 3.960 0.001 0.000 0.204 130 G HA3 -0.148 3.812 3.960 0.001 0.000 0.204 130 G C 0.716 175.712 174.900 0.160 0.000 1.107 130 G CA -0.202 44.869 45.100 -0.048 0.000 0.881 130 G HN 0.905 nan 8.290 nan 0.000 0.497 131 G N 0.137 109.054 108.800 0.195 0.000 2.440 131 G HA2 0.434 4.394 3.960 0.001 0.000 0.218 131 G HA3 0.434 4.394 3.960 0.001 0.000 0.218 131 G C 1.760 176.693 174.900 0.054 0.000 1.154 131 G CA 1.847 47.056 45.100 0.181 0.000 0.767 131 G HN 2.392 nan 8.290 nan 0.000 0.552 132 G N -0.156 108.658 108.800 0.023 0.000 2.752 132 G HA2 -0.134 3.826 3.960 0.001 0.000 0.234 132 G HA3 -0.134 3.826 3.960 0.001 0.000 0.234 132 G C -0.990 173.879 174.900 -0.052 0.000 1.367 132 G CA 0.117 45.209 45.100 -0.014 0.000 0.879 132 G HN 0.251 nan 8.290 nan 0.000 0.563 133 P HA 0.092 nan 4.420 nan 0.000 0.219 133 P C 0.876 178.095 177.300 -0.134 0.000 1.150 133 P CA 1.058 64.110 63.100 -0.080 0.000 0.814 133 P CB 0.210 31.875 31.700 -0.058 0.000 0.787 134 L N 2.072 123.188 121.223 -0.178 0.000 2.337 134 L HA 0.442 4.782 4.340 0.001 0.000 0.269 134 L C -2.494 174.211 176.870 -0.275 0.000 1.018 134 L CA -2.372 52.305 54.840 -0.272 0.000 0.876 134 L CB 1.412 43.214 42.059 -0.429 0.000 1.236 134 L HN -0.204 nan 8.230 nan 0.000 0.436 135 P HA 0.048 nan 4.420 nan 0.000 0.220 135 P C 0.759 177.846 177.300 -0.354 0.000 1.806 135 P CA -0.292 62.639 63.100 -0.282 0.000 0.976 135 P CB 0.572 32.150 31.700 -0.203 0.000 1.952 136 L N 2.302 123.290 121.223 -0.392 0.000 2.046 136 L HA -0.120 4.221 4.340 0.001 0.000 0.208 136 L C 2.037 178.704 176.870 -0.339 0.000 1.077 136 L CA 2.336 56.970 54.840 -0.342 0.000 0.747 136 L CB -1.493 40.337 42.059 -0.381 0.000 0.896 136 L HN 0.056 nan 8.230 nan 0.000 0.432 137 T N -0.471 113.764 114.554 -0.531 0.000 2.746 137 T HA -0.111 4.240 4.350 0.001 0.000 0.267 137 T C 1.710 176.177 174.700 -0.389 0.000 1.039 137 T CA 1.252 63.075 62.100 -0.461 0.000 1.142 137 T CB -0.913 67.531 68.868 -0.708 0.000 0.866 137 T HN 0.608 nan 8.240 nan 0.000 0.444 138 G N 1.388 109.863 108.800 -0.542 0.000 2.446 138 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 138 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 138 G C 1.525 176.353 174.900 -0.120 0.000 1.168 138 G CA 0.741 45.665 45.100 -0.293 0.000 0.771 138 G HN 0.492 nan 8.290 nan 0.000 0.551 139 I N 0.379 120.876 120.570 -0.121 0.000 2.127 139 I HA -0.177 3.994 4.170 0.001 0.000 0.241 139 I C 2.745 178.937 176.117 0.125 0.000 1.075 139 I CA 0.907 62.202 61.300 -0.009 0.000 1.334 139 I CB -0.230 37.728 38.000 -0.070 0.000 1.040 139 I HN 0.124 nan 8.210 nan 0.000 0.405 140 L N -0.094 121.197 121.223 0.114 0.000 2.141 140 L HA -0.195 4.146 4.340 0.001 0.000 0.209 140 L C 2.499 179.533 176.870 0.274 0.000 1.094 140 L CA 1.037 56.007 54.840 0.215 0.000 0.763 140 L CB -0.462 41.708 42.059 0.185 0.000 0.908 140 L HN 0.280 nan 8.230 nan 0.000 0.437 141 L N -0.830 120.512 121.223 0.199 0.000 2.079 141 L HA -0.234 4.106 4.340 0.001 0.000 0.210 141 L C 2.839 179.827 176.870 0.196 0.000 1.081 141 L CA 1.536 56.510 54.840 0.222 0.000 0.752 141 L CB -0.424 41.662 42.059 0.045 0.000 0.896 141 L HN 0.313 nan 8.230 nan 0.000 0.433 142 S N -1.218 114.572 115.700 0.149 0.000 2.356 142 S HA -0.212 4.258 4.470 0.001 0.000 0.219 142 S C 2.062 176.762 174.600 0.167 0.000 1.036 142 S CA 0.877 59.163 58.200 0.143 0.000 0.965 142 S CB -0.246 63.033 63.200 0.132 0.000 0.864 142 S HN 0.483 nan 8.310 nan 0.000 0.471 143 H N 0.221 119.351 119.070 0.100 0.000 2.423 143 H HA 0.129 4.686 4.556 0.001 0.000 0.297 143 H C 1.776 177.078 175.328 -0.044 0.000 1.075 143 H CA 1.853 57.935 56.048 0.057 0.000 1.342 143 H CB -0.007 29.855 29.762 0.166 0.000 1.395 143 H HN 0.297 nan 8.280 nan 0.000 0.530 144 V N -1.322 118.570 119.914 -0.038 0.000 2.581 144 V HA -0.089 4.032 4.120 0.001 0.000 0.240 144 V C 1.139 176.902 176.094 -0.551 0.000 1.054 144 V CA 0.978 63.065 62.300 -0.355 0.000 1.076 144 V CB -0.317 31.235 31.823 -0.450 0.000 0.748 144 V HN 0.343 nan 8.190 nan 0.000 0.474 145 Y N 0.846 121.195 120.300 0.082 0.000 2.457 145 Y HA 0.481 5.032 4.550 0.001 0.000 0.263 145 Y C 1.952 177.889 175.900 0.062 0.000 1.164 145 Y CA 0.314 58.474 58.100 0.101 0.000 1.274 145 Y CB -0.090 38.491 38.460 0.201 0.000 1.097 145 Y HN 0.321 nan 8.280 nan 0.000 0.523 146 G N 0.916 109.771 108.800 0.091 0.000 2.225 146 G HA2 -0.339 3.621 3.960 0.001 0.000 0.267 146 G HA3 -0.339 3.621 3.960 0.001 0.000 0.267 146 G C 0.127 175.071 174.900 0.074 0.000 1.024 146 G CA 0.270 45.407 45.100 0.062 0.000 0.784 146 G HN 0.287 nan 8.290 nan 0.000 0.507 147 M N -0.643 119.007 119.600 0.084 0.000 2.291 147 M HA 0.447 4.927 4.480 0.001 0.000 0.324 147 M C 0.975 177.293 176.300 0.030 0.000 1.148 147 M CA -0.310 55.010 55.300 0.034 0.000 1.104 147 M CB 0.914 33.491 32.600 -0.039 0.000 1.483 147 M HN 0.110 nan 8.290 nan 0.000 0.467 148 R N 1.075 121.586 120.500 0.019 0.000 2.202 148 R HA 0.504 4.844 4.340 0.001 0.000 0.334 148 R C -1.339 174.970 176.300 0.015 0.000 1.036 148 R CA -0.484 55.630 56.100 0.024 0.000 0.878 148 R CB 0.538 30.855 30.300 0.028 0.000 1.067 148 R HN 0.413 nan 8.270 nan 0.000 0.457 149 V N 3.599 123.521 119.914 0.013 0.000 2.448 149 V HA 0.256 4.376 4.120 0.001 0.000 0.295 149 V C -0.329 175.766 176.094 0.001 0.000 1.025 149 V CA -1.029 61.272 62.300 0.002 0.000 0.859 149 V CB 1.743 33.563 31.823 -0.005 0.000 0.988 149 V HN 0.687 nan 8.190 nan 0.000 0.431 150 N N 3.191 121.888 118.700 -0.004 0.000 2.444 150 N HA 0.482 5.223 4.740 0.001 0.000 0.262 150 N C -0.720 174.786 175.510 -0.008 0.000 0.974 150 N CA -0.197 52.846 53.050 -0.011 0.000 0.933 150 N CB 2.173 40.649 38.487 -0.017 0.000 1.137 150 N HN 0.417 nan 8.380 nan 0.000 0.498 151 V N 2.479 122.395 119.914 0.004 0.000 2.439 151 V HA 0.363 4.483 4.120 0.001 0.000 0.282 151 V C 0.293 176.396 176.094 0.014 0.000 1.039 151 V CA -0.734 61.593 62.300 0.045 0.000 0.913 151 V CB 1.798 33.636 31.823 0.026 0.000 0.983 151 V HN 0.252 nan 8.190 nan 0.000 0.460 152 V N 4.081 124.003 119.914 0.013 0.000 2.398 152 V HA 0.598 4.718 4.120 0.001 0.000 0.286 152 V C -0.283 175.801 176.094 -0.015 0.000 1.026 152 V CA -0.427 61.856 62.300 -0.029 0.000 0.868 152 V CB 1.609 33.385 31.823 -0.079 0.000 0.982 152 V HN 0.979 nan 8.190 nan 0.000 0.443 153 E N 3.422 123.609 120.200 -0.022 0.000 2.263 153 E HA 0.400 4.750 4.350 0.001 0.000 0.268 153 E C 0.023 176.605 176.600 -0.029 0.000 0.884 153 E CA -0.520 55.867 56.400 -0.021 0.000 0.766 153 E CB 1.844 31.534 29.700 -0.016 0.000 1.196 153 E HN 0.515 nan 8.360 nan 0.000 0.416 154 I N 2.235 122.787 120.570 -0.031 0.000 2.439 154 I HA 0.034 4.205 4.170 0.001 0.000 0.251 154 I C 0.080 176.179 176.117 -0.029 0.000 1.139 154 I CA 0.638 61.919 61.300 -0.031 0.000 1.438 154 I CB 0.400 38.381 38.000 -0.031 0.000 1.085 154 I HN 0.437 nan 8.210 nan 0.000 0.427 155 E N 1.485 121.667 120.200 -0.031 0.000 2.152 155 E HA 0.133 4.484 4.350 0.001 0.000 0.285 155 E C -1.748 174.834 176.600 -0.031 0.000 1.043 155 E CA -1.886 54.494 56.400 -0.032 0.000 0.839 155 E CB 1.103 30.779 29.700 -0.038 0.000 1.069 155 E HN 0.170 nan 8.360 nan 0.000 0.399 156 P HA -0.167 nan 4.420 nan 0.000 0.216 156 P C 0.570 177.853 177.300 -0.029 0.000 1.153 156 P CA 1.181 64.265 63.100 -0.027 0.000 0.858 156 P CB 0.425 32.111 31.700 -0.024 0.000 0.789 157 D N -1.340 119.042 120.400 -0.030 0.000 2.183 157 D HA -0.086 4.555 4.640 0.001 0.000 0.203 157 D C 1.896 178.176 176.300 -0.035 0.000 0.969 157 D CA 0.812 54.793 54.000 -0.031 0.000 0.842 157 D CB -0.493 40.290 40.800 -0.029 0.000 0.957 157 D HN 0.090 nan 8.370 nan 0.000 0.484 158 I N 1.245 121.793 120.570 -0.037 0.000 2.202 158 I HA -0.137 4.033 4.170 0.001 0.000 0.242 158 I C 2.477 178.568 176.117 -0.042 0.000 1.091 158 I CA 0.593 61.869 61.300 -0.040 0.000 1.368 158 I CB -1.356 36.621 38.000 -0.039 0.000 1.058 158 I HN -0.117 nan 8.210 nan 0.000 0.410 159 A N 0.504 123.301 122.820 -0.038 0.000 1.908 159 A HA -0.254 4.066 4.320 0.001 0.000 0.218 159 A C 2.289 179.848 177.584 -0.042 0.000 1.181 159 A CA 2.043 54.057 52.037 -0.038 0.000 0.627 159 A CB -0.613 18.367 19.000 -0.032 0.000 0.818 159 A HN 0.366 nan 8.150 nan 0.000 0.445 160 E N -0.413 119.764 120.200 -0.039 0.000 2.110 160 E HA -0.146 4.204 4.350 0.001 0.000 0.193 160 E C 1.790 178.361 176.600 -0.048 0.000 0.988 160 E CA 1.086 57.462 56.400 -0.040 0.000 0.804 160 E CB -0.418 29.261 29.700 -0.034 0.000 0.745 160 E HN 0.429 nan 8.360 nan 0.000 0.458 161 L N 0.493 121.685 121.223 -0.051 0.000 2.012 161 L HA -0.179 4.162 4.340 0.001 0.000 0.210 161 L C 2.314 179.136 176.870 -0.079 0.000 1.073 161 L CA 2.402 57.206 54.840 -0.061 0.000 0.748 161 L CB -0.992 41.033 42.059 -0.056 0.000 0.891 161 L HN 0.271 nan 8.230 nan 0.000 0.431 162 S N -0.998 114.654 115.700 -0.080 0.000 2.399 162 S HA -0.209 4.262 4.470 0.001 0.000 0.231 162 S C 2.121 176.663 174.600 -0.096 0.000 1.022 162 S CA 0.932 59.073 58.200 -0.099 0.000 0.983 162 S CB -0.623 62.522 63.200 -0.091 0.000 0.803 162 S HN 0.518 nan 8.310 nan 0.000 0.480 163 R N 1.429 121.884 120.500 -0.074 0.000 2.081 163 R HA 0.026 4.366 4.340 0.001 0.000 0.235 163 R C 2.509 178.763 176.300 -0.076 0.000 1.131 163 R CA 1.632 57.692 56.100 -0.067 0.000 0.960 163 R CB -0.272 29.998 30.300 -0.050 0.000 0.856 163 R HN 0.495 nan 8.270 nan 0.000 0.436 164 K N 0.145 120.499 120.400 -0.077 0.000 2.097 164 K HA -0.080 4.241 4.320 0.001 0.000 0.205 164 K C 2.066 178.599 176.600 -0.111 0.000 1.050 164 K CA 1.140 57.378 56.287 -0.082 0.000 0.938 164 K CB -0.064 32.394 32.500 -0.071 0.000 0.718 164 K HN -0.009 nan 8.250 nan 0.000 0.442 165 V N 1.808 121.641 119.914 -0.134 0.000 2.295 165 V HA -0.264 3.856 4.120 0.001 0.000 0.246 165 V C 2.179 178.146 176.094 -0.213 0.000 1.049 165 V CA 1.716 63.904 62.300 -0.185 0.000 1.024 165 V CB -0.359 31.342 31.823 -0.204 0.000 0.648 165 V HN 0.265 nan 8.190 nan 0.000 0.447 166 I N -0.286 120.181 120.570 -0.172 0.000 2.179 166 I HA -0.257 3.913 4.170 0.001 0.000 0.242 166 I C 2.620 178.662 176.117 -0.125 0.000 1.088 166 I CA 1.878 63.083 61.300 -0.158 0.000 1.357 166 I CB -0.313 37.623 38.000 -0.107 0.000 1.051 166 I HN 0.391 nan 8.210 nan 0.000 0.409 167 E N 0.811 120.953 120.200 -0.096 0.000 2.110 167 E HA -0.194 4.157 4.350 0.001 0.000 0.193 167 E C 2.260 178.813 176.600 -0.078 0.000 0.988 167 E CA 1.240 57.600 56.400 -0.067 0.000 0.804 167 E CB -0.195 29.473 29.700 -0.053 0.000 0.745 167 E HN 0.529 nan 8.360 nan 0.000 0.458 168 G N 0.718 109.448 108.800 -0.117 0.000 2.432 168 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 168 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 168 G C 1.496 176.289 174.900 -0.179 0.000 1.135 168 G CA 0.478 45.498 45.100 -0.132 0.000 0.767 168 G HN 0.186 nan 8.290 nan 0.000 0.550 169 L N 0.042 121.096 121.223 -0.282 0.000 2.209 169 L HA 0.221 4.561 4.340 0.001 0.000 0.207 169 L C 2.120 178.990 176.870 0.000 0.000 1.094 169 L CA 0.532 55.109 54.840 -0.437 0.000 0.790 169 L CB -0.293 41.241 42.059 -0.875 0.000 0.932 169 L HN 0.350 nan 8.230 nan 0.000 0.447 170 G N 0.941 109.749 108.800 0.014 0.000 2.273 170 G HA2 -0.239 3.722 3.960 0.001 0.000 0.280 170 G HA3 -0.239 3.722 3.960 0.001 0.000 0.280 170 G C 0.166 175.187 174.900 0.202 0.000 1.047 170 G CA 0.212 45.378 45.100 0.110 0.000 0.869 170 G HN 0.124 nan 8.290 nan 0.000 0.502 171 V N -0.071 119.950 119.914 0.177 0.000 2.715 171 V HA 0.311 4.432 4.120 0.001 0.000 0.299 171 V C 0.833 177.023 176.094 0.161 0.000 1.054 171 V CA -0.443 62.006 62.300 0.248 0.000 1.077 171 V CB 1.511 33.426 31.823 0.153 0.000 0.972 171 V HN 0.414 nan 8.190 nan 0.000 0.484 172 D N 2.990 123.500 120.400 0.184 0.000 2.295 172 D HA 0.407 5.047 4.640 0.001 0.000 0.248 172 D C 0.907 177.258 176.300 0.086 0.000 1.154 172 D CA 0.942 55.010 54.000 0.114 0.000 0.857 172 D CB 0.915 41.780 40.800 0.108 0.000 1.117 172 D HN 1.012 nan 8.370 nan 0.000 0.468 173 G N 2.826 111.659 108.800 0.056 0.000 2.212 173 G HA2 -0.161 3.800 3.960 0.001 0.000 0.255 173 G HA3 -0.161 3.800 3.960 0.001 0.000 0.255 173 G C -0.215 174.704 174.900 0.032 0.000 1.062 173 G CA 0.160 45.285 45.100 0.040 0.000 0.815 173 G HN 0.515 nan 8.290 nan 0.000 0.497 174 V N 0.913 120.841 119.914 0.023 0.000 2.349 174 V HA 0.415 4.536 4.120 0.001 0.000 0.284 174 V C 0.254 176.342 176.094 -0.009 0.000 1.014 174 V CA -0.966 61.336 62.300 0.003 0.000 0.826 174 V CB 1.329 33.148 31.823 -0.008 0.000 1.009 174 V HN 0.420 nan 8.190 nan 0.000 0.431 175 N N 2.558 121.252 118.700 -0.009 0.000 2.430 175 N HA 0.720 5.461 4.740 0.001 0.000 0.298 175 N C -1.260 174.238 175.510 -0.020 0.000 1.130 175 N CA -0.661 52.381 53.050 -0.014 0.000 0.894 175 N CB 2.787 41.270 38.487 -0.007 0.000 1.209 175 N HN 0.361 nan 8.380 nan 0.000 0.503 176 V N 2.492 122.391 119.914 -0.024 0.000 2.448 176 V HA 0.452 4.573 4.120 0.001 0.000 0.295 176 V C -0.186 175.894 176.094 -0.024 0.000 1.025 176 V CA -0.634 61.650 62.300 -0.026 0.000 0.859 176 V CB 1.214 33.017 31.823 -0.034 0.000 0.988 176 V HN 0.509 nan 8.190 nan 0.000 0.431 177 I N 3.231 123.786 120.570 -0.025 0.000 2.354 177 I HA 0.342 4.512 4.170 0.001 0.000 0.292 177 I C 0.510 176.609 176.117 -0.030 0.000 0.989 177 I CA -0.105 61.178 61.300 -0.028 0.000 1.188 177 I CB 1.865 39.846 38.000 -0.031 0.000 1.342 177 I HN 0.517 nan 8.210 nan 0.000 0.457 178 T N 5.141 119.678 114.554 -0.028 0.000 2.779 178 T HA 0.599 4.950 4.350 0.001 0.000 0.296 178 T C 0.409 175.091 174.700 -0.030 0.000 0.938 178 T CA -0.221 61.862 62.100 -0.028 0.000 1.119 178 T CB 0.691 69.544 68.868 -0.026 0.000 0.891 178 T HN 1.006 nan 8.240 nan 0.000 0.526 179 G N 3.277 112.058 108.800 -0.032 0.000 2.343 179 G HA2 0.379 4.340 3.960 0.001 0.000 0.289 179 G HA3 0.379 4.340 3.960 0.001 0.000 0.289 179 G C -1.571 173.307 174.900 -0.036 0.000 1.295 179 G CA -0.714 44.367 45.100 -0.032 0.000 0.869 179 G HN 0.693 nan 8.290 nan 0.000 0.522 180 D N -1.086 119.296 120.400 -0.031 0.000 2.478 180 D HA 0.349 4.990 4.640 0.001 0.000 0.274 180 D C 1.527 177.802 176.300 -0.042 0.000 1.234 180 D CA 0.187 54.167 54.000 -0.033 0.000 1.069 180 D CB 0.341 41.130 40.800 -0.018 0.000 1.113 180 D HN 0.547 nan 8.370 nan 0.000 0.571 181 E N -0.847 119.327 120.200 -0.044 0.000 2.333 181 E HA -0.173 4.177 4.350 0.001 0.000 0.198 181 E C 1.298 177.904 176.600 0.010 0.000 1.007 181 E CA 0.936 57.306 56.400 -0.049 0.000 0.845 181 E CB -1.028 28.628 29.700 -0.074 0.000 0.766 181 E HN 0.451 nan 8.360 nan 0.000 0.507 182 T N 1.392 115.970 114.554 0.041 0.000 2.977 182 T HA -0.062 4.288 4.350 0.001 0.000 0.271 182 T C 1.786 176.399 174.700 -0.145 0.000 1.105 182 T CA 1.261 63.392 62.100 0.052 0.000 1.116 182 T CB -0.317 68.612 68.868 0.102 0.000 0.878 182 T HN 0.342 nan 8.240 nan 0.000 0.509 183 V N 1.236 121.089 119.914 -0.100 0.000 2.913 183 V HA -0.046 4.074 4.120 0.001 0.000 0.260 183 V C 2.128 178.144 176.094 -0.129 0.000 1.098 183 V CA 1.309 63.541 62.300 -0.115 0.000 1.121 183 V CB -1.400 30.379 31.823 -0.073 0.000 0.714 183 V HN 0.717 nan 8.190 nan 0.000 0.487 184 I N -0.795 119.700 120.570 -0.125 0.000 2.700 184 I HA -0.146 4.025 4.170 0.001 0.000 0.261 184 I C 2.038 178.146 176.117 -0.015 0.000 1.219 184 I CA 2.194 63.473 61.300 -0.035 0.000 1.463 184 I CB -0.792 37.195 38.000 -0.021 0.000 1.092 184 I HN 0.324 nan 8.210 nan 0.000 0.452 185 D N 2.086 122.261 120.400 -0.376 0.000 2.182 185 D HA -0.123 4.518 4.640 0.001 0.000 0.201 185 D C 2.118 178.331 176.300 -0.145 0.000 0.986 185 D CA 1.592 55.327 54.000 -0.442 0.000 0.847 185 D CB -0.205 40.062 40.800 -0.889 0.000 0.942 185 D HN 0.467 nan 8.370 nan 0.000 0.467 186 G N -0.748 107.990 108.800 -0.104 0.000 3.141 186 G HA2 0.256 4.216 3.960 0.001 0.000 0.218 186 G HA3 0.256 4.216 3.960 0.001 0.000 0.218 186 G C 0.277 175.189 174.900 0.021 0.000 1.170 186 G CA -0.188 44.890 45.100 -0.037 0.000 0.769 186 G HN 0.209 nan 8.290 nan 0.000 0.546 187 L N -0.424 120.855 121.223 0.094 0.000 2.319 187 L HA 0.595 4.935 4.340 0.001 0.000 0.267 187 L C -0.572 176.442 176.870 0.239 0.000 1.011 187 L CA -0.914 54.038 54.840 0.188 0.000 0.818 187 L CB 2.592 44.786 42.059 0.225 0.000 1.316 187 L HN -0.001 nan 8.230 nan 0.000 0.432 188 E N 1.874 122.190 120.200 0.193 0.000 2.199 188 E HA 0.619 4.969 4.350 0.001 0.000 0.265 188 E C -1.814 174.862 176.600 0.127 0.000 0.882 188 E CA -0.517 55.889 56.400 0.010 0.000 0.759 188 E CB 1.592 31.278 29.700 -0.023 0.000 1.148 188 E HN 0.389 nan 8.360 nan 0.000 0.412 189 F N 1.335 121.292 119.950 0.013 0.000 2.693 189 F HA 0.449 4.977 4.527 0.001 0.000 0.309 189 F C -0.126 175.686 175.800 0.021 0.000 1.129 189 F CA -0.923 57.082 58.000 0.008 0.000 0.948 189 F CB 0.914 39.914 39.000 0.001 0.000 1.315 189 F HN 0.203 nan 8.300 nan 0.000 0.447 190 D N 0.554 121.068 120.400 0.191 0.000 2.324 190 D HA 0.180 4.820 4.640 0.001 0.000 0.212 190 D C -0.031 176.384 176.300 0.192 0.000 0.984 190 D CA 1.109 55.186 54.000 0.127 0.000 0.885 190 D CB 1.296 42.148 40.800 0.086 0.000 0.996 190 D HN 0.202 nan 8.370 nan 0.000 0.505 191 V N 1.569 121.607 119.914 0.207 0.000 2.709 191 V HA 0.359 4.479 4.120 0.001 0.000 0.308 191 V C -0.997 175.164 176.094 0.113 0.000 1.062 191 V CA -0.939 61.438 62.300 0.129 0.000 0.901 191 V CB 2.864 34.650 31.823 -0.062 0.000 1.003 191 V HN -0.063 nan 8.190 nan 0.000 0.425 192 L N 5.443 126.713 121.223 0.079 0.000 2.362 192 L HA 0.759 5.100 4.340 0.001 0.000 0.275 192 L C -0.617 176.207 176.870 -0.077 0.000 0.998 192 L CA -0.112 54.671 54.840 -0.094 0.000 0.820 192 L CB 1.686 43.690 42.059 -0.091 0.000 1.270 192 L HN 0.676 nan 8.230 nan 0.000 0.415 193 M N 4.982 124.500 119.600 -0.136 0.000 2.383 193 M HA 0.553 5.033 4.480 0.001 0.000 0.325 193 M C -1.180 174.880 176.300 -0.400 0.000 1.092 193 M CA -0.918 54.298 55.300 -0.139 0.000 0.961 193 M CB 2.235 34.864 32.600 0.049 0.000 1.672 193 M HN 0.268 nan 8.290 nan 0.000 0.438 194 V N 2.463 122.185 119.914 -0.320 0.000 2.357 194 V HA 0.531 4.652 4.120 0.001 0.000 0.284 194 V C 0.367 176.234 176.094 -0.378 0.000 1.018 194 V CA -0.944 61.108 62.300 -0.414 0.000 0.841 194 V CB 1.147 32.760 31.823 -0.348 0.000 0.991 194 V HN 0.997 nan 8.190 nan 0.000 0.437 195 A N 3.995 126.468 122.820 -0.578 0.000 2.466 195 A HA 0.538 4.858 4.320 0.001 0.000 0.238 195 A C 1.686 179.209 177.584 -0.101 0.000 1.074 195 A CA 0.500 52.348 52.037 -0.315 0.000 0.774 195 A CB 0.300 19.162 19.000 -0.230 0.000 1.015 195 A HN 1.382 nan 8.150 nan 0.000 0.498 196 A N 1.014 123.828 122.820 -0.010 0.000 1.978 196 A HA -0.058 4.263 4.320 0.001 0.000 0.220 196 A C 1.537 179.032 177.584 -0.149 0.000 1.170 196 A CA 1.730 53.750 52.037 -0.029 0.000 0.636 196 A CB -0.367 18.626 19.000 -0.011 0.000 0.810 196 A HN 0.692 nan 8.150 nan 0.000 0.448 197 L N -0.794 120.356 121.223 -0.122 0.000 2.591 197 L HA 0.291 4.632 4.340 0.001 0.000 0.228 197 L C 1.361 178.232 176.870 0.002 0.000 1.133 197 L CA 0.143 54.941 54.840 -0.070 0.000 0.880 197 L CB -1.127 40.911 42.059 -0.035 0.000 1.033 197 L HN 0.322 nan 8.230 nan 0.000 0.450 198 A N 0.347 123.135 122.820 -0.053 0.000 2.484 198 A HA 0.389 4.709 4.320 0.001 0.000 0.268 198 A C 0.342 177.903 177.584 -0.039 0.000 1.114 198 A CA 0.132 52.115 52.037 -0.090 0.000 0.780 198 A CB -0.098 18.777 19.000 -0.208 0.000 1.061 198 A HN 0.201 nan 8.150 nan 0.000 0.505 199 E N 2.253 122.443 120.200 -0.017 0.000 2.408 199 E HA 0.509 4.859 4.350 0.001 0.000 0.275 199 E C -2.848 173.747 176.600 -0.009 0.000 0.935 199 E CA -1.680 54.729 56.400 0.015 0.000 0.775 199 E CB 1.668 31.407 29.700 0.065 0.000 1.277 199 E HN 0.521 nan 8.360 nan 0.000 0.455 200 P HA 0.252 nan 4.420 nan 0.000 0.286 200 P C 0.497 177.809 177.300 0.020 0.000 1.269 200 P CA -0.443 62.667 63.100 0.016 0.000 0.787 200 P CB 1.152 32.860 31.700 0.013 0.000 0.920 201 K N 2.478 122.909 120.400 0.051 0.000 2.059 201 K HA -0.194 4.127 4.320 0.001 0.000 0.212 201 K C 1.917 178.617 176.600 0.167 0.000 1.050 201 K CA 1.593 57.939 56.287 0.097 0.000 0.927 201 K CB -0.326 32.276 32.500 0.169 0.000 0.714 201 K HN 0.483 nan 8.250 nan 0.000 0.447 202 R N 0.769 121.342 120.500 0.121 0.000 2.081 202 R HA -0.095 4.245 4.340 0.001 0.000 0.235 202 R C 2.509 178.878 176.300 0.116 0.000 1.131 202 R CA 1.413 57.588 56.100 0.126 0.000 0.960 202 R CB -0.098 30.238 30.300 0.061 0.000 0.856 202 R HN 0.133 nan 8.270 nan 0.000 0.436 203 R N 0.210 120.748 120.500 0.062 0.000 2.081 203 R HA -0.119 4.221 4.340 0.001 0.000 0.235 203 R C 1.990 178.308 176.300 0.031 0.000 1.131 203 R CA 1.757 57.882 56.100 0.042 0.000 0.960 203 R CB -0.297 30.015 30.300 0.021 0.000 0.856 203 R HN 0.131 nan 8.270 nan 0.000 0.436 204 V N 0.864 120.763 119.914 -0.026 0.000 2.255 204 V HA -0.264 3.857 4.120 0.001 0.000 0.247 204 V C 2.140 178.143 176.094 -0.152 0.000 1.051 204 V CA 2.008 64.219 62.300 -0.148 0.000 1.018 204 V CB -0.615 31.029 31.823 -0.298 0.000 0.641 204 V HN 0.247 nan 8.190 nan 0.000 0.445 205 F N -0.059 119.876 119.950 -0.024 0.000 2.259 205 F HA -0.057 4.470 4.527 0.001 0.000 0.298 205 F C 2.518 178.452 175.800 0.224 0.000 1.088 205 F CA 1.517 59.528 58.000 0.018 0.000 1.358 205 F CB -0.461 38.483 39.000 -0.094 0.000 1.040 205 F HN -0.025 nan 8.300 nan 0.000 0.505 206 R N 0.754 121.423 120.500 0.282 0.000 2.091 206 R HA -0.155 4.186 4.340 0.001 0.000 0.238 206 R C 1.742 178.126 176.300 0.140 0.000 1.136 206 R CA 2.017 58.219 56.100 0.170 0.000 0.959 206 R CB -0.645 29.699 30.300 0.074 0.000 0.856 206 R HN 0.318 nan 8.270 nan 0.000 0.437 207 N N -0.661 118.103 118.700 0.106 0.000 2.142 207 N HA -0.064 4.676 4.740 0.001 0.000 0.186 207 N C 1.662 177.251 175.510 0.132 0.000 1.023 207 N CA 1.392 54.481 53.050 0.065 0.000 0.852 207 N CB -0.075 38.490 38.487 0.130 0.000 0.998 207 N HN 0.129 nan 8.380 nan 0.000 0.424 208 I N 0.782 121.480 120.570 0.213 0.000 2.118 208 I HA -0.370 3.800 4.170 0.001 0.000 0.241 208 I C 2.474 178.829 176.117 0.398 0.000 1.070 208 I CA 1.276 62.758 61.300 0.303 0.000 1.327 208 I CB -0.483 37.649 38.000 0.222 0.000 1.034 208 I HN 0.398 nan 8.210 nan 0.000 0.405 209 H N 2.267 121.573 119.070 0.394 0.000 2.353 209 H HA -0.188 4.368 4.556 0.001 0.000 0.298 209 H C 2.390 177.704 175.328 -0.023 0.000 1.103 209 H CA 2.000 58.139 56.048 0.151 0.000 1.293 209 H CB 0.054 29.826 29.762 0.016 0.000 1.372 209 H HN 0.336 nan 8.280 nan 0.000 0.501 210 R N -0.778 119.709 120.500 -0.021 0.000 2.105 210 R HA -0.171 4.170 4.340 0.001 0.000 0.239 210 R C 1.619 177.722 176.300 -0.328 0.000 1.135 210 R CA 1.702 57.611 56.100 -0.318 0.000 0.967 210 R CB -0.303 29.567 30.300 -0.717 0.000 0.861 210 R HN 0.400 nan 8.270 nan 0.000 0.442 211 Y N 0.041 120.406 120.300 0.108 0.000 2.442 211 Y HA 0.172 4.722 4.550 0.001 0.000 0.250 211 Y C 1.048 177.007 175.900 0.098 0.000 1.113 211 Y CA -0.822 57.340 58.100 0.103 0.000 1.273 211 Y CB 0.250 38.795 38.460 0.142 0.000 1.138 211 Y HN -0.128 nan 8.280 nan 0.000 0.522 212 V N -1.120 118.926 119.914 0.219 0.000 3.096 212 V HA 0.622 4.742 4.120 0.001 0.000 0.319 212 V C -0.239 175.879 176.094 0.041 0.000 1.082 212 V CA -1.026 61.372 62.300 0.162 0.000 1.022 212 V CB 1.582 33.577 31.823 0.286 0.000 1.103 212 V HN 0.142 nan 8.190 nan 0.000 0.455 213 D N -0.083 120.334 120.400 0.028 0.000 2.549 213 D HA 0.353 4.993 4.640 0.001 0.000 0.270 213 D C 1.050 177.384 176.300 0.057 0.000 1.181 213 D CA 0.187 54.189 54.000 0.004 0.000 1.070 213 D CB 0.744 41.538 40.800 -0.009 0.000 1.154 213 D HN 0.759 nan 8.370 nan 0.000 0.602 214 T N -3.340 111.240 114.554 0.042 0.000 3.118 214 T HA -0.033 4.317 4.350 0.001 0.000 0.260 214 T C 0.734 175.539 174.700 0.175 0.000 1.139 214 T CA 0.377 62.532 62.100 0.093 0.000 1.085 214 T CB -0.233 68.647 68.868 0.020 0.000 0.934 214 T HN 0.447 nan 8.240 nan 0.000 0.518 215 E N 1.301 121.593 120.200 0.153 0.000 2.452 215 E HA 0.088 4.438 4.350 0.001 0.000 0.197 215 E C 0.285 177.091 176.600 0.344 0.000 1.022 215 E CA 0.095 56.603 56.400 0.180 0.000 0.890 215 E CB -0.403 29.343 29.700 0.075 0.000 0.918 215 E HN 0.406 nan 8.360 nan 0.000 0.496 216 T N 2.951 117.686 114.554 0.302 0.000 2.834 216 T HA 0.225 4.575 4.350 0.001 0.000 0.298 216 T C 0.225 175.074 174.700 0.248 0.000 0.966 216 T CA -0.235 62.019 62.100 0.256 0.000 1.141 216 T CB 0.461 69.455 68.868 0.211 0.000 0.905 216 T HN -0.066 nan 8.240 nan 0.000 0.535 217 R N 2.875 123.478 120.500 0.172 0.000 2.316 217 R HA 0.438 4.779 4.340 0.001 0.000 0.314 217 R C -0.290 175.978 176.300 -0.054 0.000 1.069 217 R CA 0.031 56.073 56.100 -0.097 0.000 0.959 217 R CB 0.074 30.420 30.300 0.076 0.000 0.987 217 R HN 0.583 nan 8.270 nan 0.000 0.446 218 I N 4.383 124.840 120.570 -0.188 0.000 2.436 218 I HA 0.370 4.541 4.170 0.001 0.000 0.289 218 I C -0.343 175.749 176.117 -0.042 0.000 1.010 218 I CA -0.490 60.789 61.300 -0.034 0.000 1.098 218 I CB 1.534 39.551 38.000 0.029 0.000 1.266 218 I HN 0.419 nan 8.210 nan 0.000 0.434 219 I N 6.866 127.443 120.570 0.012 0.000 2.404 219 I HA 0.360 4.530 4.170 0.001 0.000 0.293 219 I C -0.882 175.267 176.117 0.053 0.000 0.992 219 I CA -0.781 60.514 61.300 -0.008 0.000 1.149 219 I CB 1.400 39.415 38.000 0.024 0.000 1.315 219 I HN 0.489 nan 8.210 nan 0.000 0.446 220 Y N 4.219 124.514 120.300 -0.008 0.000 2.562 220 Y HA 0.793 5.343 4.550 0.001 0.000 0.343 220 Y C -0.851 175.043 175.900 -0.009 0.000 1.025 220 Y CA -1.329 56.777 58.100 0.010 0.000 1.082 220 Y CB 1.114 39.681 38.460 0.179 0.000 1.264 220 Y HN 0.367 nan 8.280 nan 0.000 0.478 221 R N 1.581 122.180 120.500 0.165 0.000 2.514 221 R HA 0.659 5.000 4.340 0.001 0.000 0.301 221 R C -0.673 175.687 176.300 0.100 0.000 0.962 221 R CA -0.674 55.430 56.100 0.007 0.000 0.882 221 R CB 2.047 32.327 30.300 -0.033 0.000 1.143 221 R HN 0.957 nan 8.270 nan 0.000 0.452 222 T N 0.856 115.369 114.554 -0.068 0.000 2.618 222 T HA 0.554 4.905 4.350 0.001 0.000 0.286 222 T C -1.846 172.635 174.700 -0.366 0.000 1.027 222 T CA -0.579 61.550 62.100 0.049 0.000 1.063 222 T CB 0.871 69.915 68.868 0.294 0.000 1.440 222 T HN 0.388 nan 8.240 nan 0.000 0.505 223 Y N 0.828 121.172 120.300 0.073 0.000 2.421 223 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 223 Y C 0.452 176.318 175.900 -0.058 0.000 0.996 223 Y CA -0.681 57.424 58.100 0.009 0.000 1.046 223 Y CB 2.369 40.853 38.460 0.040 0.000 1.226 223 Y HN 0.795 nan 8.280 nan 0.000 0.445 224 T N -0.756 113.769 114.554 -0.049 0.000 2.916 224 T HA 0.822 5.173 4.350 0.001 0.000 0.292 224 T C 0.475 174.810 174.700 -0.608 0.000 1.064 224 T CA -0.274 61.655 62.100 -0.285 0.000 1.011 224 T CB 1.677 70.403 68.868 -0.237 0.000 1.152 224 T HN 1.362 nan 8.240 nan 0.000 0.510 225 G N 1.385 109.532 108.800 -1.088 0.000 2.564 225 G HA2 -0.271 3.690 3.960 0.001 0.000 0.273 225 G HA3 -0.271 3.690 3.960 0.001 0.000 0.273 225 G C 0.637 175.290 174.900 -0.412 0.000 1.242 225 G CA 0.564 45.008 45.100 -1.094 0.000 0.951 225 G HN 1.021 nan 8.290 nan 0.000 0.564 226 M N 0.588 120.033 119.600 -0.258 0.000 2.492 226 M HA 0.194 4.675 4.480 0.001 0.000 0.262 226 M C 2.411 178.621 176.300 -0.151 0.000 1.090 226 M CA 1.570 56.759 55.300 -0.184 0.000 1.110 226 M CB -0.409 32.080 32.600 -0.185 0.000 1.407 226 M HN 0.520 nan 8.290 nan 0.000 0.470 227 R N -0.714 119.725 120.500 -0.103 0.000 2.241 227 R HA 0.014 4.355 4.340 0.001 0.000 0.224 227 R C 1.858 178.176 176.300 0.030 0.000 1.101 227 R CA 0.941 57.043 56.100 0.002 0.000 0.995 227 R CB -0.537 29.823 30.300 0.101 0.000 0.870 227 R HN 0.424 nan 8.270 nan 0.000 0.463 228 A N 0.991 123.792 122.820 -0.032 0.000 2.225 228 A HA -0.115 4.206 4.320 0.001 0.000 0.215 228 A C 1.939 179.439 177.584 -0.139 0.000 1.164 228 A CA 0.692 52.700 52.037 -0.050 0.000 0.710 228 A CB -0.524 18.440 19.000 -0.059 0.000 0.780 228 A HN 0.364 nan 8.150 nan 0.000 0.473 229 I N -0.842 119.632 120.570 -0.160 0.000 2.614 229 I HA -0.177 3.994 4.170 0.001 0.000 0.258 229 I C 1.775 177.759 176.117 -0.223 0.000 1.189 229 I CA 0.925 62.114 61.300 -0.186 0.000 1.462 229 I CB 0.034 37.917 38.000 -0.196 0.000 1.092 229 I HN 0.358 nan 8.210 nan 0.000 0.442 230 L N -0.785 120.264 121.223 -0.291 0.000 2.209 230 L HA 0.022 4.362 4.340 0.001 0.000 0.207 230 L C -0.000 176.714 176.870 -0.259 0.000 1.094 230 L CA 0.488 55.083 54.840 -0.407 0.000 0.790 230 L CB -0.057 41.688 42.059 -0.524 0.000 0.932 230 L HN 0.213 nan 8.230 nan 0.000 0.447 231 Y N -1.279 118.665 120.300 -0.593 0.000 2.638 231 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 231 Y C -0.796 174.870 175.900 -0.391 0.000 1.182 231 Y CA -1.422 56.341 58.100 -0.561 0.000 1.102 231 Y CB 0.974 38.839 38.460 -0.992 0.000 1.343 231 Y HN -0.168 nan 8.280 nan 0.000 0.463 232 A N 5.889 128.394 122.820 -0.525 0.000 2.524 232 A HA 0.473 4.793 4.320 0.001 0.000 0.250 232 A C -2.594 175.025 177.584 0.058 0.000 1.078 232 A CA -0.984 50.914 52.037 -0.232 0.000 0.761 232 A CB -0.646 18.180 19.000 -0.290 0.000 1.012 232 A HN 0.371 nan 8.150 nan 0.000 0.500 233 P HA 0.178 nan 4.420 nan 0.000 0.269 233 P C -0.286 177.116 177.300 0.171 0.000 1.215 233 P CA -0.307 62.921 63.100 0.214 0.000 0.780 233 P CB 0.415 32.192 31.700 0.130 0.000 0.898 234 V N 2.046 122.084 119.914 0.206 0.000 2.585 234 V HA 0.100 4.221 4.120 0.001 0.000 0.296 234 V C 1.060 177.172 176.094 0.030 0.000 1.035 234 V CA 0.372 62.728 62.300 0.094 0.000 1.084 234 V CB 0.253 32.087 31.823 0.019 0.000 0.953 234 V HN 0.748 nan 8.190 nan 0.000 0.483 235 S N 2.318 118.006 115.700 -0.021 0.000 2.693 235 S HA 0.237 4.707 4.470 0.001 0.000 0.276 235 S C 0.803 175.360 174.600 -0.071 0.000 1.192 235 S CA -0.184 58.001 58.200 -0.024 0.000 0.994 235 S CB 1.395 64.585 63.200 -0.016 0.000 1.012 235 S HN 0.753 nan 8.310 nan 0.000 0.550 236 D N 0.213 120.592 120.400 -0.035 0.000 2.144 236 D HA -0.126 4.515 4.640 0.001 0.000 0.200 236 D C 1.402 177.665 176.300 -0.062 0.000 0.978 236 D CA 1.545 55.520 54.000 -0.041 0.000 0.833 236 D CB -0.205 40.593 40.800 -0.003 0.000 0.961 236 D HN 0.759 nan 8.370 nan 0.000 0.470 237 D N -0.411 119.962 120.400 -0.046 0.000 2.178 237 D HA -0.141 4.500 4.640 0.001 0.000 0.202 237 D C 1.343 177.606 176.300 -0.061 0.000 0.974 237 D CA 0.934 54.910 54.000 -0.040 0.000 0.841 237 D CB -0.045 40.742 40.800 -0.022 0.000 0.953 237 D HN 0.091 nan 8.370 nan 0.000 0.478 238 D N 0.101 120.444 120.400 -0.094 0.000 2.149 238 D HA -0.129 4.511 4.640 0.001 0.000 0.198 238 D C 1.675 177.810 176.300 -0.275 0.000 0.990 238 D CA 0.927 54.856 54.000 -0.119 0.000 0.839 238 D CB -0.288 40.435 40.800 -0.128 0.000 0.948 238 D HN 0.587 nan 8.370 nan 0.000 0.460 239 I N -0.774 119.560 120.570 -0.394 0.000 3.864 239 I HA 0.157 4.328 4.170 0.001 0.000 0.326 239 I C 0.502 176.626 176.117 0.012 0.000 1.444 239 I CA -0.452 60.578 61.300 -0.450 0.000 1.195 239 I CB -0.179 37.424 38.000 -0.662 0.000 1.124 239 I HN -0.293 nan 8.210 nan 0.000 0.407 240 T N 0.130 114.690 114.554 0.009 0.000 2.934 240 T HA 0.373 4.723 4.350 0.001 0.000 0.306 240 T C 1.280 175.984 174.700 0.005 0.000 1.042 240 T CA 0.899 63.006 62.100 0.012 0.000 1.145 240 T CB 0.736 69.584 68.868 -0.034 0.000 0.982 240 T HN 1.055 nan 8.240 nan 0.000 0.544 241 G N 2.588 111.354 108.800 -0.056 0.000 2.176 241 G HA2 -0.144 3.816 3.960 0.001 0.000 0.232 241 G HA3 -0.144 3.816 3.960 0.001 0.000 0.232 241 G C -0.121 174.600 174.900 -0.298 0.000 0.986 241 G CA -0.055 44.921 45.100 -0.206 0.000 0.643 241 G HN 0.744 nan 8.290 nan 0.000 0.522 242 F N 0.455 120.457 119.950 0.087 0.000 2.588 242 F HA 0.750 5.277 4.527 0.001 0.000 0.314 242 F C 0.548 176.397 175.800 0.081 0.000 1.069 242 F CA -1.074 56.990 58.000 0.106 0.000 0.931 242 F CB 1.647 40.682 39.000 0.058 0.000 1.260 242 F HN 0.223 nan 8.300 nan 0.000 0.465 243 R N 1.375 122.066 120.500 0.318 0.000 2.562 243 R HA 0.661 5.002 4.340 0.001 0.000 0.298 243 R C -0.909 175.535 176.300 0.240 0.000 0.961 243 R CA -0.994 55.242 56.100 0.227 0.000 0.881 243 R CB 1.526 31.937 30.300 0.185 0.000 1.159 243 R HN 0.610 nan 8.270 nan 0.000 0.450 244 R N 1.608 122.213 120.500 0.174 0.000 2.537 244 R HA 0.172 4.512 4.340 0.001 0.000 0.280 244 R C 0.143 176.534 176.300 0.152 0.000 1.058 244 R CA 0.524 56.708 56.100 0.141 0.000 1.057 244 R CB 1.120 31.478 30.300 0.097 0.000 0.973 244 R HN 0.885 nan 8.270 nan 0.000 0.438 245 A N 1.633 124.546 122.820 0.154 0.000 2.624 245 A HA 0.410 4.731 4.320 0.001 0.000 0.287 245 A C 0.123 177.776 177.584 0.115 0.000 1.087 245 A CA 0.179 52.331 52.037 0.192 0.000 0.964 245 A CB 0.875 20.138 19.000 0.437 0.000 1.231 245 A HN 0.815 nan 8.150 nan 0.000 0.551 246 G N -0.902 107.925 108.800 0.045 0.000 2.351 246 G HA2 0.485 4.445 3.960 0.001 0.000 0.296 246 G HA3 0.485 4.445 3.960 0.001 0.000 0.296 246 G C -1.637 173.234 174.900 -0.049 0.000 1.685 246 G CA -0.161 44.941 45.100 0.003 0.000 0.936 246 G HN 0.732 nan 8.290 nan 0.000 0.714 247 V N 0.853 120.735 119.914 -0.052 0.000 2.789 247 V HA 0.728 4.849 4.120 0.001 0.000 0.311 247 V C -0.216 175.834 176.094 -0.074 0.000 1.073 247 V CA -0.877 61.374 62.300 -0.081 0.000 0.921 247 V CB 2.137 33.930 31.823 -0.050 0.000 1.009 247 V HN 0.850 nan 8.190 nan 0.000 0.426 248 V N 5.510 125.367 119.914 -0.096 0.000 2.334 248 V HA 0.444 4.564 4.120 0.001 0.000 0.281 248 V C -0.150 175.906 176.094 -0.063 0.000 1.016 248 V CA -0.441 61.811 62.300 -0.081 0.000 0.832 248 V CB 1.431 33.193 31.823 -0.102 0.000 0.999 248 V HN 0.632 nan 8.190 nan 0.000 0.439 249 L N 8.097 129.306 121.223 -0.025 0.000 2.349 249 L HA 0.455 4.796 4.340 0.001 0.000 0.275 249 L C -1.702 175.163 176.870 -0.008 0.000 1.115 249 L CA -1.380 53.471 54.840 0.017 0.000 0.820 249 L CB 0.944 43.052 42.059 0.081 0.000 1.135 249 L HN 0.446 nan 8.230 nan 0.000 0.445 250 P HA 0.303 nan 4.420 nan 0.000 0.278 250 P C -0.941 176.342 177.300 -0.029 0.000 1.258 250 P CA -0.399 62.671 63.100 -0.050 0.000 0.811 250 P CB 1.707 33.358 31.700 -0.083 0.000 1.063 251 S N -1.746 113.918 115.700 -0.060 0.000 2.732 251 S HA 0.745 5.216 4.470 0.001 0.000 0.293 251 S C 0.509 175.044 174.600 -0.109 0.000 1.159 251 S CA 0.018 58.185 58.200 -0.055 0.000 0.847 251 S CB 0.965 64.144 63.200 -0.035 0.000 1.169 251 S HN 0.899 nan 8.310 nan 0.000 0.501 252 G N 1.638 110.379 108.800 -0.100 0.000 2.583 252 G HA2 -0.277 3.683 3.960 0.001 0.000 0.292 252 G HA3 -0.277 3.683 3.960 0.001 0.000 0.292 252 G C 0.217 174.925 174.900 -0.320 0.000 1.203 252 G CA 0.510 45.529 45.100 -0.135 0.000 0.987 252 G HN 0.838 nan 8.290 nan 0.000 0.554 253 K N -0.026 120.164 120.400 -0.352 0.000 2.374 253 K HA 0.344 4.665 4.320 0.001 0.000 0.196 253 K C 0.829 177.145 176.600 -0.472 0.000 1.023 253 K CA 0.063 55.969 56.287 -0.635 0.000 1.103 253 K CB 0.896 33.277 32.500 -0.199 0.000 0.848 253 K HN 0.305 nan 8.250 nan 0.000 0.528 254 V N 3.280 123.012 119.914 -0.304 0.000 2.599 254 V HA -0.075 4.045 4.120 0.001 0.000 0.300 254 V C 1.128 177.136 176.094 -0.145 0.000 1.034 254 V CA 0.299 62.476 62.300 -0.204 0.000 1.115 254 V CB 0.540 32.253 31.823 -0.183 0.000 0.934 254 V HN 0.290 nan 8.190 nan 0.000 0.485 255 N N 3.242 121.906 118.700 -0.059 0.000 2.387 255 N HA 0.018 4.758 4.740 0.001 0.000 0.176 255 N C 0.510 175.932 175.510 -0.146 0.000 1.022 255 N CA 0.479 53.558 53.050 0.047 0.000 0.883 255 N CB -0.039 38.572 38.487 0.206 0.000 1.019 255 N HN 0.681 nan 8.380 nan 0.000 0.435 256 N N -0.194 118.336 118.700 -0.283 0.000 2.524 256 N HA 0.201 4.941 4.740 0.001 0.000 0.283 256 N C -0.653 174.687 175.510 -0.282 0.000 1.142 256 N CA 0.131 52.915 53.050 -0.443 0.000 0.984 256 N CB 1.073 39.330 38.487 -0.383 0.000 1.155 256 N HN -0.139 nan 8.380 nan 0.000 0.467 257 T N 1.256 115.639 114.554 -0.285 0.000 2.817 257 T HA 0.319 4.669 4.350 0.001 0.000 0.293 257 T C -0.298 174.273 174.700 -0.215 0.000 0.964 257 T CA -0.328 61.663 62.100 -0.181 0.000 1.085 257 T CB 0.536 69.332 68.868 -0.119 0.000 0.921 257 T HN 0.301 nan 8.240 nan 0.000 0.502 258 S N 2.185 117.764 115.700 -0.202 0.000 2.454 258 S HA 0.641 5.111 4.470 0.001 0.000 0.306 258 S C -0.543 173.870 174.600 -0.311 0.000 1.100 258 S CA -0.750 57.303 58.200 -0.244 0.000 1.087 258 S CB 1.374 64.469 63.200 -0.176 0.000 1.019 258 S HN 0.474 nan 8.310 nan 0.000 0.480 259 V N 3.762 123.368 119.914 -0.514 0.000 2.531 259 V HA 0.438 4.558 4.120 0.001 0.000 0.301 259 V C -0.714 175.121 176.094 -0.431 0.000 1.034 259 V CA -0.789 61.165 62.300 -0.577 0.000 0.865 259 V CB 1.650 32.816 31.823 -1.095 0.000 0.995 259 V HN 0.749 nan 8.190 nan 0.000 0.424 260 L N 7.517 128.604 121.223 -0.228 0.000 2.276 260 L HA 0.805 5.146 4.340 0.001 0.000 0.286 260 L C -0.212 176.584 176.870 -0.123 0.000 1.061 260 L CA 0.222 54.959 54.840 -0.173 0.000 0.807 260 L CB 1.466 43.453 42.059 -0.120 0.000 1.177 260 L HN 0.610 nan 8.230 nan 0.000 0.429 261 V N 1.561 121.387 119.914 -0.147 0.000 3.001 261 V HA 0.679 4.799 4.120 0.001 0.000 0.314 261 V C -0.874 175.088 176.094 -0.219 0.000 1.099 261 V CA -0.785 61.510 62.300 -0.010 0.000 0.989 261 V CB 1.823 33.742 31.823 0.160 0.000 1.040 261 V HN 0.611 nan 8.190 nan 0.000 0.434 262 F N 0.833 120.957 119.950 0.289 0.000 2.546 262 F HA 0.603 5.130 4.527 0.001 0.000 0.320 262 F C 0.285 176.289 175.800 0.340 0.000 1.076 262 F CA -0.788 57.384 58.000 0.286 0.000 0.928 262 F CB 2.109 41.204 39.000 0.159 0.000 1.189 262 F HN 0.662 nan 8.300 nan 0.000 0.465 263 K N 2.146 122.805 120.400 0.430 0.000 2.448 263 K HA 0.231 4.551 4.320 0.001 0.000 0.278 263 K C -0.795 175.806 176.600 0.002 0.000 1.009 263 K CA -0.289 55.983 56.287 -0.024 0.000 0.995 263 K CB 0.388 32.790 32.500 -0.164 0.000 0.917 263 K HN 0.736 nan 8.250 nan 0.000 0.481 264 C N 5.721 124.977 119.300 -0.074 0.000 2.652 264 C HA 0.237 4.697 4.460 0.001 0.000 0.412 264 C C -1.604 173.364 174.990 -0.037 0.000 1.294 264 C CA -1.271 57.740 59.018 -0.011 0.000 2.127 264 C CB -0.187 27.556 27.740 0.005 0.000 2.691 264 C HN 0.797 nan 8.230 nan 0.000 0.615 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 265 P CB 0.000 31.690 31.700 -0.017 0.000 0.726