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 3fpj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMX XXXXXXDTSG 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 0.000 174.456 174.600 -0.240 0.000 1.055 2 S CA 0.000 58.070 58.200 -0.217 0.000 1.107 2 S CB 0.000 62.982 63.200 -0.364 0.000 0.593 3 C N 1.246 120.326 119.300 -0.366 0.000 3.482 3 C HA 0.503 6.750 4.460 2.977 0.000 0.299 3 C C -0.618 174.271 174.990 -0.170 0.000 2.619 3 C CA -0.794 58.086 59.018 -0.230 0.000 1.533 3 C CB -2.284 25.343 27.740 -0.189 0.000 3.079 3 C HN 0.714 nan 8.230 nan 0.000 0.433 4 Y N 2.086 122.435 120.300 0.082 0.000 2.425 4 Y HA 0.339 6.678 4.550 2.982 0.000 0.331 4 Y C 1.849 177.840 175.900 0.152 0.000 1.157 4 Y CA -0.072 58.134 58.100 0.177 0.000 1.372 4 Y CB 0.516 39.189 38.460 0.355 0.000 1.253 4 Y HN 0.454 nan 8.280 nan 0.000 0.536 5 I N -1.097 119.536 120.570 0.106 0.000 2.756 5 I HA -0.213 5.744 4.170 2.977 0.000 0.262 5 I C 0.978 177.052 176.117 -0.072 0.000 1.225 5 I CA 1.263 62.522 61.300 -0.069 0.000 1.472 5 I CB -0.925 36.934 38.000 -0.235 0.000 1.094 5 I HN 0.526 nan 8.210 nan 0.000 0.454 6 Y N -0.640 119.797 120.300 0.228 0.000 2.475 6 Y HA -0.063 6.275 4.550 2.981 0.000 0.289 6 Y C 2.341 178.345 175.900 0.173 0.000 1.121 6 Y CA 0.674 58.867 58.100 0.155 0.000 1.257 6 Y CB -0.711 37.816 38.460 0.111 0.000 1.026 6 Y HN 0.293 nan 8.280 nan 0.000 0.555 7 W N 2.121 123.585 121.300 0.273 0.000 2.317 7 W HA -0.255 6.195 4.660 2.984 0.000 0.318 7 W C 0.922 177.508 176.519 0.111 0.000 1.227 7 W CA 2.332 59.790 57.345 0.189 0.000 1.269 7 W CB -0.383 29.201 29.460 0.207 0.000 1.155 7 W HN 0.159 nan 8.180 nan 0.000 0.484 8 D N -0.080 120.510 120.400 0.317 0.000 2.149 8 D HA -0.133 6.293 4.640 2.977 0.000 0.201 8 D C 2.148 178.481 176.300 0.056 0.000 0.972 8 D CA 1.385 55.495 54.000 0.182 0.000 0.835 8 D CB -0.297 40.603 40.800 0.168 0.000 0.966 8 D HN 0.221 nan 8.370 nan 0.000 0.476 9 K N 0.397 120.831 120.400 0.057 0.000 2.032 9 K HA -0.096 6.010 4.320 2.977 0.000 0.209 9 K C 2.314 178.907 176.600 -0.012 0.000 1.048 9 K CA 0.733 57.035 56.287 0.025 0.000 0.927 9 K CB -0.166 32.363 32.500 0.048 0.000 0.712 9 K HN 0.179 nan 8.250 nan 0.000 0.441 10 I N 1.426 121.979 120.570 -0.029 0.000 2.127 10 I HA -0.324 5.633 4.170 2.977 0.000 0.241 10 I C 2.300 178.324 176.117 -0.155 0.000 1.075 10 I CA 1.221 62.455 61.300 -0.111 0.000 1.334 10 I CB -0.299 37.593 38.000 -0.180 0.000 1.040 10 I HN 0.080 nan 8.210 nan 0.000 0.405 11 K N 0.626 120.909 120.400 -0.195 0.000 2.074 11 K HA -0.178 5.929 4.320 2.977 0.000 0.209 11 K C 2.156 178.708 176.600 -0.079 0.000 1.048 11 K CA 1.422 57.616 56.287 -0.155 0.000 0.926 11 K CB -0.484 31.945 32.500 -0.119 0.000 0.713 11 K HN 0.276 nan 8.250 nan 0.000 0.444 12 R N 0.459 120.927 120.500 -0.053 0.000 2.066 12 R HA 0.033 6.159 4.340 2.977 0.000 0.232 12 R C 2.529 178.792 176.300 -0.062 0.000 1.131 12 R CA 0.885 56.961 56.100 -0.039 0.000 0.955 12 R CB -0.733 29.555 30.300 -0.020 0.000 0.851 12 R HN 0.263 nan 8.270 nan 0.000 0.432 13 I N 0.837 121.360 120.570 -0.079 0.000 2.163 13 I HA -0.283 5.674 4.170 2.977 0.000 0.243 13 I C 2.574 178.612 176.117 -0.132 0.000 1.085 13 I CA 1.526 62.759 61.300 -0.110 0.000 1.347 13 I CB -0.523 37.406 38.000 -0.118 0.000 1.044 13 I HN 0.098 nan 8.210 nan 0.000 0.408 14 A N 0.811 123.554 122.820 -0.129 0.000 1.940 14 A HA -0.267 5.839 4.320 2.977 0.000 0.219 14 A C 2.504 180.031 177.584 -0.096 0.000 1.176 14 A CA 2.375 54.332 52.037 -0.135 0.000 0.631 14 A CB -0.970 17.938 19.000 -0.153 0.000 0.814 14 A HN 0.563 nan 8.150 nan 0.000 0.446 15 S N -0.108 115.553 115.700 -0.065 0.000 2.400 15 S HA -0.198 6.059 4.470 2.977 0.000 0.232 15 S C 1.878 176.452 174.600 -0.043 0.000 1.025 15 S CA 1.377 59.557 58.200 -0.033 0.000 0.993 15 S CB -0.454 62.736 63.200 -0.018 0.000 0.808 15 S HN 0.643 nan 8.310 nan 0.000 0.478 16 R N 0.454 120.912 120.500 -0.070 0.000 2.275 16 R HA 0.314 6.440 4.340 2.977 0.000 0.199 16 R C 1.758 177.999 176.300 -0.097 0.000 0.989 16 R CA 0.635 56.689 56.100 -0.077 0.000 1.016 16 R CB -0.312 29.936 30.300 -0.088 0.000 0.918 16 R HN 0.461 nan 8.270 nan 0.000 0.473 17 L N -0.180 120.972 121.223 -0.118 0.000 2.446 17 L HA 0.032 6.159 4.340 2.977 0.000 0.219 17 L C 2.213 179.060 176.870 -0.038 0.000 1.116 17 L CA 0.331 55.111 54.840 -0.101 0.000 0.844 17 L CB -0.169 41.808 42.059 -0.137 0.000 0.970 17 L HN 0.037 nan 8.230 nan 0.000 0.457 18 E N 1.779 121.962 120.200 -0.029 0.000 2.070 18 E HA -0.205 5.932 4.350 2.977 0.000 0.197 18 E C 1.939 178.557 176.600 0.030 0.000 1.004 18 E CA 1.755 58.165 56.400 0.016 0.000 0.805 18 E CB -0.368 29.360 29.700 0.046 0.000 0.744 18 E HN 0.289 nan 8.360 nan 0.000 0.451 19 G N -0.210 108.600 108.800 0.018 0.000 3.262 19 G HA2 0.147 5.893 3.960 2.977 0.000 0.228 19 G HA3 0.147 5.893 3.960 2.977 0.000 0.228 19 G C 0.383 175.296 174.900 0.022 0.000 1.197 19 G CA -0.147 44.965 45.100 0.020 0.000 0.819 19 G HN 0.241 nan 8.290 nan 0.000 0.531 29 T N 0.191 114.742 114.554 -0.006 0.000 2.653 29 T HA -0.178 5.958 4.350 2.977 0.000 0.268 29 T C 1.775 176.452 174.700 -0.038 0.000 1.035 29 T CA 2.151 64.235 62.100 -0.027 0.000 1.154 29 T CB 0.157 69.008 68.868 -0.027 0.000 0.862 29 T HN 0.285 nan 8.240 nan 0.000 0.441 30 S N -0.227 115.454 115.700 -0.032 0.000 2.356 30 S HA -0.030 6.226 4.470 2.977 0.000 0.223 30 S C 2.219 176.806 174.600 -0.023 0.000 1.032 30 S CA 1.418 59.594 58.200 -0.039 0.000 1.005 30 S CB -0.641 62.544 63.200 -0.025 0.000 0.867 30 S HN 0.651 nan 8.310 nan 0.000 0.449 31 G N 0.311 109.110 108.800 -0.001 0.000 2.598 31 G HA2 -0.040 5.707 3.960 2.977 0.000 0.215 31 G HA3 -0.040 5.707 3.960 2.977 0.000 0.215 31 G C 1.140 176.058 174.900 0.030 0.000 1.131 31 G CA 0.948 46.053 45.100 0.010 0.000 0.785 31 G HN 0.609 nan 8.290 nan 0.000 0.539 32 V N -2.785 117.165 119.914 0.060 0.000 3.621 32 V HA 0.261 6.168 4.120 2.977 0.000 0.285 32 V C 2.181 178.371 176.094 0.160 0.000 1.346 32 V CA 0.043 62.430 62.300 0.144 0.000 1.104 32 V CB 0.119 32.123 31.823 0.303 0.000 0.913 32 V HN 0.059 nan 8.190 nan 0.000 0.432 33 M N 1.295 120.915 119.600 0.034 0.000 2.106 33 M HA -0.027 6.240 4.480 2.977 0.000 0.259 33 M C 0.094 176.400 176.300 0.010 0.000 1.068 33 M CA 1.853 57.130 55.300 -0.039 0.000 1.100 33 M CB -2.537 29.968 32.600 -0.158 0.000 1.351 33 M HN 0.348 nan 8.290 nan 0.000 0.404 34 P HA -0.087 nan 4.420 nan 0.000 0.218 34 P C 1.924 179.230 177.300 0.010 0.000 1.149 34 P CA 0.985 64.092 63.100 0.011 0.000 0.817 34 P CB -0.157 31.543 31.700 -0.000 0.000 0.785 35 L N -1.549 119.674 121.223 -0.001 0.000 2.046 35 L HA -0.190 5.936 4.340 2.977 0.000 0.208 35 L C 2.330 179.210 176.870 0.015 0.000 1.077 35 L CA 1.099 55.877 54.840 -0.103 0.000 0.747 35 L CB -1.003 40.824 42.059 -0.388 0.000 0.896 35 L HN 0.002 nan 8.230 nan 0.000 0.432 36 L N -0.045 121.323 121.223 0.242 0.000 2.012 36 L HA -0.282 5.845 4.340 2.977 0.000 0.210 36 L C 2.116 179.084 176.870 0.163 0.000 1.073 36 L CA 1.964 56.993 54.840 0.316 0.000 0.748 36 L CB -0.714 41.516 42.059 0.285 0.000 0.891 36 L HN 0.235 nan 8.230 nan 0.000 0.431 37 D N -0.333 120.130 120.400 0.106 0.000 2.133 37 D HA -0.219 6.207 4.640 2.977 0.000 0.195 37 D C 2.100 178.431 176.300 0.051 0.000 0.997 37 D CA 1.666 55.717 54.000 0.086 0.000 0.840 37 D CB -0.072 40.768 40.800 0.067 0.000 0.947 37 D HN 0.553 nan 8.370 nan 0.000 0.452 38 E N 0.011 120.227 120.200 0.026 0.000 2.051 38 E HA -0.127 6.010 4.350 2.977 0.000 0.192 38 E C 2.402 179.000 176.600 -0.004 0.000 0.991 38 E CA 0.528 56.929 56.400 0.003 0.000 0.799 38 E CB -0.027 29.656 29.700 -0.029 0.000 0.748 38 E HN 0.311 nan 8.360 nan 0.000 0.449 39 I N 1.317 121.885 120.570 -0.004 0.000 2.163 39 I HA -0.250 5.706 4.170 2.977 0.000 0.240 39 I C 2.275 178.352 176.117 -0.066 0.000 1.081 39 I CA 1.242 62.532 61.300 -0.017 0.000 1.353 39 I CB -0.225 37.798 38.000 0.039 0.000 1.054 39 I HN 0.059 nan 8.210 nan 0.000 0.407 40 E N 0.468 120.621 120.200 -0.078 0.000 2.153 40 E HA -0.238 5.898 4.350 2.977 0.000 0.194 40 E C 2.035 178.446 176.600 -0.316 0.000 0.988 40 E CA 0.858 57.062 56.400 -0.328 0.000 0.811 40 E CB -0.146 29.402 29.700 -0.253 0.000 0.746 40 E HN 0.481 nan 8.360 nan 0.000 0.466 41 E N 0.621 120.778 120.200 -0.071 0.000 2.085 41 E HA -0.207 5.930 4.350 2.977 0.000 0.194 41 E C 2.152 178.775 176.600 0.038 0.000 0.994 41 E CA 0.968 57.382 56.400 0.023 0.000 0.801 41 E CB -0.088 29.643 29.700 0.053 0.000 0.743 41 E HN 0.316 nan 8.360 nan 0.000 0.453 42 I N 0.779 121.359 120.570 0.018 0.000 2.133 42 I HA -0.244 5.713 4.170 2.977 0.000 0.238 42 I C 2.642 178.719 176.117 -0.067 0.000 1.074 42 I CA 0.991 62.307 61.300 0.027 0.000 1.342 42 I CB -0.440 37.586 38.000 0.043 0.000 1.053 42 I HN 0.025 nan 8.210 nan 0.000 0.404 43 A N 0.198 122.941 122.820 -0.129 0.000 1.958 43 A HA -0.275 5.831 4.320 2.977 0.000 0.221 43 A C 1.950 179.548 177.584 0.023 0.000 1.178 43 A CA 1.967 53.933 52.037 -0.118 0.000 0.642 43 A CB -1.312 17.575 19.000 -0.189 0.000 0.816 43 A HN 0.606 nan 8.150 nan 0.000 0.453 44 H N -1.694 117.395 119.070 0.032 0.000 2.539 44 H HA 0.085 6.413 4.556 2.953 0.000 0.269 44 H C -0.231 175.122 175.328 0.041 0.000 0.980 44 H CA -0.256 55.818 56.048 0.045 0.000 1.152 44 H CB 0.259 30.059 29.762 0.064 0.000 1.407 44 H HN 0.351 nan 8.280 nan 0.000 0.564 45 D N 1.085 121.556 120.400 0.118 0.000 2.339 45 D HA -0.048 6.378 4.640 2.977 0.000 0.256 45 D C 1.144 177.485 176.300 0.069 0.000 1.214 45 D CA -0.004 54.054 54.000 0.096 0.000 0.877 45 D CB 0.981 41.837 40.800 0.094 0.000 1.111 45 D HN 0.289 nan 8.370 nan 0.000 0.478 46 S N 1.218 116.970 115.700 0.086 0.000 2.528 46 S HA -0.106 6.150 4.470 2.977 0.000 0.219 46 S C 1.647 176.286 174.600 0.064 0.000 0.985 46 S CA 0.664 58.908 58.200 0.074 0.000 0.914 46 S CB -0.265 62.974 63.200 0.065 0.000 0.776 46 S HN 0.499 nan 8.310 nan 0.000 0.526 47 T N 0.109 114.710 114.554 0.078 0.000 3.118 47 T HA 0.301 6.437 4.350 2.977 0.000 0.260 47 T C 0.595 175.337 174.700 0.070 0.000 1.139 47 T CA -0.057 62.095 62.100 0.087 0.000 1.085 47 T CB -0.749 68.196 68.868 0.128 0.000 0.934 47 T HN 0.461 nan 8.240 nan 0.000 0.518 48 I N 3.901 124.477 120.570 0.010 0.000 2.322 48 I HA 0.262 6.218 4.170 2.977 0.000 0.292 48 I C 0.069 176.194 176.117 0.013 0.000 1.060 48 I CA -0.980 60.275 61.300 -0.076 0.000 1.309 48 I CB 0.440 38.266 38.000 -0.291 0.000 1.415 48 I HN 0.315 nan 8.210 nan 0.000 0.492 49 D N 5.087 125.506 120.400 0.031 0.000 2.360 49 D HA 0.021 6.447 4.640 2.977 0.000 0.242 49 D C 0.741 177.180 176.300 0.231 0.000 1.184 49 D CA -0.237 53.822 54.000 0.097 0.000 0.930 49 D CB 0.650 41.476 40.800 0.043 0.000 1.161 49 D HN 0.261 nan 8.370 nan 0.000 0.447 50 F N -0.215 119.714 119.950 -0.033 0.000 2.269 50 F HA -0.063 6.256 4.527 2.987 0.000 0.301 50 F C 2.193 177.981 175.800 -0.020 0.000 1.082 50 F CA 0.795 58.779 58.000 -0.027 0.000 1.360 50 F CB -0.651 38.343 39.000 -0.010 0.000 1.041 50 F HN 0.420 nan 8.300 nan 0.000 0.512 51 E N -0.283 120.017 120.200 0.168 0.000 2.046 51 E HA -0.106 6.030 4.350 2.977 0.000 0.190 51 E C 2.392 179.032 176.600 0.065 0.000 0.982 51 E CA 1.194 57.659 56.400 0.109 0.000 0.800 51 E CB -0.543 29.214 29.700 0.095 0.000 0.756 51 E HN 0.237 nan 8.360 nan 0.000 0.449 52 S N 1.407 117.095 115.700 -0.019 0.000 2.353 52 S HA -0.193 6.064 4.470 2.977 0.000 0.222 52 S C 2.168 176.647 174.600 -0.202 0.000 1.035 52 S CA 1.293 59.344 58.200 -0.249 0.000 1.025 52 S CB -0.376 62.571 63.200 -0.422 0.000 0.902 52 S HN 0.412 nan 8.310 nan 0.000 0.440 53 A N 1.807 124.545 122.820 -0.135 0.000 1.884 53 A HA -0.272 5.834 4.320 2.977 0.000 0.219 53 A C 2.048 179.597 177.584 -0.058 0.000 1.197 53 A CA 2.305 54.264 52.037 -0.130 0.000 0.637 53 A CB -0.728 18.191 19.000 -0.134 0.000 0.827 53 A HN 0.524 nan 8.150 nan 0.000 0.450 54 K N -1.462 118.932 120.400 -0.010 0.000 2.147 54 K HA -0.242 5.865 4.320 2.977 0.000 0.205 54 K C 1.962 178.611 176.600 0.082 0.000 1.049 54 K CA 1.766 58.066 56.287 0.022 0.000 0.936 54 K CB -0.327 32.197 32.500 0.040 0.000 0.722 54 K HN 0.733 nan 8.250 nan 0.000 0.446 55 H N 0.117 119.201 119.070 0.023 0.000 2.353 55 H HA -0.091 6.250 4.556 2.976 0.000 0.300 55 H C 1.799 177.229 175.328 0.169 0.000 1.090 55 H CA 2.295 58.399 56.048 0.094 0.000 1.327 55 H CB 0.012 29.853 29.762 0.131 0.000 1.383 55 H HN 0.180 nan 8.280 nan 0.000 0.508 56 I N -0.067 120.667 120.570 0.274 0.000 2.163 56 I HA -0.248 5.709 4.170 2.977 0.000 0.240 56 I C 2.131 178.342 176.117 0.156 0.000 1.081 56 I CA 1.178 62.685 61.300 0.347 0.000 1.353 56 I CB -0.117 38.015 38.000 0.221 0.000 1.054 56 I HN 0.281 nan 8.210 nan 0.000 0.407 57 L N -0.352 120.892 121.223 0.035 0.000 2.240 57 L HA -0.112 6.014 4.340 2.977 0.000 0.211 57 L C 1.449 178.309 176.870 -0.017 0.000 1.106 57 L CA 0.755 55.575 54.840 -0.033 0.000 0.793 57 L CB -0.536 41.481 42.059 -0.070 0.000 0.927 57 L HN 0.204 nan 8.230 nan 0.000 0.446 58 D N -0.527 119.876 120.400 0.006 0.000 2.355 58 D HA -0.050 6.376 4.640 2.977 0.000 0.218 58 D C 0.608 176.917 176.300 0.014 0.000 1.004 58 D CA 0.467 54.468 54.000 0.001 0.000 0.880 58 D CB 0.015 40.816 40.800 0.002 0.000 0.911 58 D HN 0.163 nan 8.370 nan 0.000 0.528 59 D N -0.106 120.325 120.400 0.052 0.000 2.351 59 D HA 0.149 6.575 4.640 2.977 0.000 0.251 59 D C 1.094 177.460 176.300 0.110 0.000 1.137 59 D CA -0.162 53.895 54.000 0.095 0.000 0.879 59 D CB 1.679 42.643 40.800 0.274 0.000 1.181 59 D HN -0.016 nan 8.370 nan 0.000 0.448 60 A N 4.414 127.285 122.820 0.084 0.000 1.940 60 A HA -0.189 5.917 4.320 2.977 0.000 0.219 60 A C 1.849 179.495 177.584 0.102 0.000 1.176 60 A CA 1.325 53.404 52.037 0.070 0.000 0.631 60 A CB -0.358 18.671 19.000 0.048 0.000 0.814 60 A HN 0.780 nan 8.150 nan 0.000 0.446 61 E N -1.639 118.667 120.200 0.177 0.000 2.265 61 E HA -0.168 5.968 4.350 2.977 0.000 0.196 61 E C 1.592 178.289 176.600 0.162 0.000 0.996 61 E CA 1.206 57.745 56.400 0.231 0.000 0.832 61 E CB -0.098 29.846 29.700 0.406 0.000 0.756 61 E HN 0.617 nan 8.360 nan 0.000 0.491 62 M N 0.373 120.024 119.600 0.085 0.000 2.561 62 M HA 0.043 6.309 4.480 2.977 0.000 0.238 62 M C 1.222 177.470 176.300 -0.087 0.000 1.131 62 M CA 0.639 55.837 55.300 -0.170 0.000 1.046 62 M CB 0.036 32.427 32.600 -0.348 0.000 1.532 62 M HN -0.103 nan 8.290 nan 0.000 0.497 63 N N -0.528 118.171 118.700 -0.002 0.000 2.043 63 N HA -0.264 6.263 4.740 2.977 0.000 0.193 63 N C 1.841 177.363 175.510 0.018 0.000 1.037 63 N CA 1.980 55.032 53.050 0.004 0.000 0.851 63 N CB -0.178 38.328 38.487 0.032 0.000 1.027 63 N HN 0.544 nan 8.380 nan 0.000 0.422 64 H N -0.388 118.654 119.070 -0.047 0.000 2.353 64 H HA 0.093 6.438 4.556 2.982 0.000 0.300 64 H C 1.827 177.118 175.328 -0.063 0.000 1.090 64 H CA 1.947 57.968 56.048 -0.045 0.000 1.327 64 H CB -0.590 29.154 29.762 -0.030 0.000 1.383 64 H HN 0.336 nan 8.280 nan 0.000 0.508 65 A N 0.537 123.251 122.820 -0.177 0.000 1.908 65 A HA -0.139 5.967 4.320 2.977 0.000 0.218 65 A C 2.414 179.868 177.584 -0.217 0.000 1.181 65 A CA 1.623 53.518 52.037 -0.237 0.000 0.627 65 A CB -1.029 17.841 19.000 -0.218 0.000 0.818 65 A HN 0.459 nan 8.150 nan 0.000 0.445 66 L N 0.851 121.965 121.223 -0.181 0.000 2.012 66 L HA -0.191 5.936 4.340 2.977 0.000 0.210 66 L C 2.867 179.654 176.870 -0.138 0.000 1.073 66 L CA 2.901 57.649 54.840 -0.154 0.000 0.748 66 L CB -0.795 41.184 42.059 -0.133 0.000 0.891 66 L HN 0.559 nan 8.230 nan 0.000 0.431 67 S N -1.125 114.490 115.700 -0.142 0.000 2.368 67 S HA -0.191 6.066 4.470 2.977 0.000 0.224 67 S C 2.122 176.650 174.600 -0.120 0.000 1.029 67 S CA 1.402 59.532 58.200 -0.116 0.000 0.988 67 S CB -0.955 62.197 63.200 -0.080 0.000 0.838 67 S HN 0.480 nan 8.310 nan 0.000 0.462 68 L N 0.722 121.816 121.223 -0.215 0.000 2.013 68 L HA -0.111 6.015 4.340 2.977 0.000 0.212 68 L C 2.706 179.558 176.870 -0.030 0.000 1.073 68 L CA 1.756 56.503 54.840 -0.155 0.000 0.753 68 L CB -0.647 41.257 42.059 -0.257 0.000 0.890 68 L HN 0.362 nan 8.230 nan 0.000 0.432 69 I N -0.818 119.723 120.570 -0.049 0.000 2.286 69 I HA -0.237 5.720 4.170 2.977 0.000 0.245 69 I C 2.757 178.954 176.117 0.134 0.000 1.104 69 I CA 1.052 62.375 61.300 0.037 0.000 1.397 69 I CB -0.258 37.717 38.000 -0.042 0.000 1.072 69 I HN 0.193 nan 8.210 nan 0.000 0.417 70 R N 0.864 121.390 120.500 0.045 0.000 2.081 70 R HA -0.217 5.909 4.340 2.977 0.000 0.235 70 R C 2.292 178.687 176.300 0.158 0.000 1.131 70 R CA 1.493 57.643 56.100 0.084 0.000 0.960 70 R CB -0.334 29.940 30.300 -0.044 0.000 0.856 70 R HN 0.158 nan 8.270 nan 0.000 0.436 71 K N 0.673 121.132 120.400 0.098 0.000 2.044 71 K HA -0.205 5.901 4.320 2.977 0.000 0.210 71 K C 1.773 178.454 176.600 0.135 0.000 1.049 71 K CA 1.598 57.941 56.287 0.094 0.000 0.927 71 K CB -0.394 32.142 32.500 0.059 0.000 0.713 71 K HN 0.107 nan 8.250 nan 0.000 0.443 72 F N 0.111 120.092 119.950 0.052 0.000 2.102 72 F HA -0.179 6.138 4.527 2.982 0.000 0.298 72 F C 2.089 177.952 175.800 0.106 0.000 1.105 72 F CA 1.647 59.682 58.000 0.060 0.000 1.239 72 F CB -0.682 38.344 39.000 0.045 0.000 0.991 72 F HN 0.206 nan 8.300 nan 0.000 0.474 73 Y N 0.122 120.433 120.300 0.017 0.000 2.145 73 Y HA -0.192 4.438 4.550 0.134 0.000 0.286 73 Y C 2.425 178.281 175.900 -0.073 0.000 1.145 73 Y CA 2.079 60.151 58.100 -0.046 0.000 1.148 73 Y CB -1.012 37.498 38.460 0.082 0.000 0.981 73 Y HN -0.016 nan 8.280 nan 0.000 0.507 74 V N 0.790 120.650 119.914 -0.089 0.000 2.515 74 V HA -0.266 5.641 4.120 2.977 0.000 0.250 74 V C 1.716 177.694 176.094 -0.193 0.000 1.058 74 V CA 2.427 64.614 62.300 -0.189 0.000 1.064 74 V CB -0.650 31.224 31.823 0.085 0.000 0.675 74 V HN 0.579 nan 8.190 nan 0.000 0.461 75 N N -0.205 118.401 118.700 -0.157 0.000 2.058 75 N HA -0.183 6.343 4.740 2.977 0.000 0.191 75 N C 1.680 177.060 175.510 -0.216 0.000 1.037 75 N CA 1.641 54.599 53.050 -0.152 0.000 0.848 75 N CB -0.271 38.153 38.487 -0.106 0.000 1.021 75 N HN 0.434 nan 8.380 nan 0.000 0.422 76 L N 0.844 121.837 121.223 -0.383 0.000 2.083 76 L HA 0.020 6.146 4.340 2.977 0.000 0.209 76 L C 2.040 178.807 176.870 -0.172 0.000 1.083 76 L CA 1.607 56.244 54.840 -0.338 0.000 0.752 76 L CB -1.039 40.671 42.059 -0.581 0.000 0.899 76 L HN 0.156 nan 8.230 nan 0.000 0.433 77 G N -0.552 108.102 108.800 -0.244 0.000 2.491 77 G HA2 -0.293 5.454 3.960 2.977 0.000 0.218 77 G HA3 -0.293 5.454 3.960 2.977 0.000 0.218 77 G C 1.512 176.379 174.900 -0.055 0.000 1.180 77 G CA 1.175 46.164 45.100 -0.185 0.000 0.774 77 G HN 0.335 nan 8.290 nan 0.000 0.562 78 M N 0.112 119.657 119.600 -0.092 0.000 2.193 78 M HA 0.078 6.345 4.480 2.977 0.000 0.265 78 M C 2.435 178.726 176.300 -0.016 0.000 1.071 78 M CA 1.079 56.353 55.300 -0.043 0.000 1.140 78 M CB -0.604 31.966 32.600 -0.051 0.000 1.369 78 M HN 0.282 nan 8.290 nan 0.000 0.423 79 K N 0.632 121.014 120.400 -0.030 0.000 2.097 79 K HA -0.134 5.973 4.320 2.977 0.000 0.206 79 K C 1.929 178.543 176.600 0.024 0.000 1.049 79 K CA 1.075 57.352 56.287 -0.015 0.000 0.933 79 K CB -0.052 32.427 32.500 -0.035 0.000 0.717 79 K HN 0.244 nan 8.250 nan 0.000 0.442 80 L N 0.703 121.971 121.223 0.074 0.000 2.046 80 L HA -0.215 5.911 4.340 2.977 0.000 0.208 80 L C 2.659 179.672 176.870 0.238 0.000 1.077 80 L CA 1.349 56.300 54.840 0.186 0.000 0.747 80 L CB -0.309 41.928 42.059 0.296 0.000 0.896 80 L HN 0.328 nan 8.230 nan 0.000 0.432 81 Q N -0.992 118.916 119.800 0.181 0.000 2.020 81 Q HA -0.227 5.899 4.340 2.977 0.000 0.202 81 Q C 2.371 178.326 176.000 -0.075 0.000 0.982 81 Q CA 1.395 57.200 55.803 0.004 0.000 0.838 81 Q CB -0.094 28.643 28.738 -0.001 0.000 0.899 81 Q HN 0.387 nan 8.270 nan 0.000 0.423 82 M N 0.647 120.225 119.600 -0.037 0.000 2.110 82 M HA -0.234 6.033 4.480 2.977 0.000 0.257 82 M C 1.900 178.170 176.300 -0.050 0.000 1.071 82 M CA 1.812 57.083 55.300 -0.048 0.000 1.096 82 M CB -1.116 31.466 32.600 -0.031 0.000 1.300 82 M HN 0.233 nan 8.290 nan 0.000 0.411 83 E N -0.293 119.894 120.200 -0.021 0.000 2.058 83 E HA -0.241 5.895 4.350 2.977 0.000 0.194 83 E C 2.064 178.642 176.600 -0.037 0.000 0.997 83 E CA 1.441 57.831 56.400 -0.017 0.000 0.801 83 E CB -0.130 29.576 29.700 0.010 0.000 0.746 83 E HN 0.230 nan 8.360 nan 0.000 0.450 84 K N 1.071 121.444 120.400 -0.045 0.000 2.057 84 K HA -0.107 6.000 4.320 2.977 0.000 0.207 84 K C 1.831 178.323 176.600 -0.180 0.000 1.049 84 K CA 1.360 57.580 56.287 -0.111 0.000 0.931 84 K CB -0.453 31.920 32.500 -0.211 0.000 0.714 84 K HN 0.117 nan 8.250 nan 0.000 0.440 85 A N 0.438 123.142 122.820 -0.192 0.000 1.873 85 A HA -0.280 5.826 4.320 2.977 0.000 0.218 85 A C 2.236 179.736 177.584 -0.141 0.000 1.193 85 A CA 2.204 54.130 52.037 -0.185 0.000 0.629 85 A CB -0.857 18.052 19.000 -0.151 0.000 0.826 85 A HN 0.485 nan 8.150 nan 0.000 0.447 86 Q N -0.465 119.273 119.800 -0.103 0.000 2.049 86 Q HA -0.100 6.027 4.340 2.977 0.000 0.198 86 Q C 1.986 177.938 176.000 -0.079 0.000 0.971 86 Q CA 1.913 57.668 55.803 -0.080 0.000 0.833 86 Q CB -0.412 28.291 28.738 -0.058 0.000 0.896 86 Q HN 0.725 nan 8.270 nan 0.000 0.434 87 E N -0.834 119.320 120.200 -0.077 0.000 2.086 87 E HA -0.203 5.934 4.350 2.977 0.000 0.200 87 E C 1.856 178.400 176.600 -0.093 0.000 1.012 87 E CA 1.755 58.113 56.400 -0.071 0.000 0.812 87 E CB -0.021 29.645 29.700 -0.058 0.000 0.743 87 E HN 0.246 nan 8.360 nan 0.000 0.453 88 V N 1.174 121.009 119.914 -0.132 0.000 2.287 88 V HA -0.280 5.627 4.120 2.977 0.000 0.248 88 V C 2.328 178.337 176.094 -0.140 0.000 1.053 88 V CA 1.719 63.919 62.300 -0.167 0.000 1.027 88 V CB -0.383 31.293 31.823 -0.244 0.000 0.646 88 V HN 0.296 nan 8.190 nan 0.000 0.447 89 I N -0.105 120.391 120.570 -0.123 0.000 2.264 89 I HA -0.189 5.768 4.170 2.977 0.000 0.248 89 I C 2.286 178.359 176.117 -0.074 0.000 1.111 89 I CA 1.333 62.574 61.300 -0.098 0.000 1.382 89 I CB -0.331 37.617 38.000 -0.087 0.000 1.060 89 I HN 0.329 nan 8.210 nan 0.000 0.418 90 E N 0.122 120.282 120.200 -0.067 0.000 2.478 90 E HA 0.066 6.202 4.350 2.977 0.000 0.194 90 E C 0.816 177.388 176.600 -0.047 0.000 1.045 90 E CA 0.128 56.498 56.400 -0.050 0.000 0.868 90 E CB 0.063 29.737 29.700 -0.043 0.000 0.885 90 E HN 0.198 nan 8.360 nan 0.000 0.505 91 S N 1.312 116.978 115.700 -0.057 0.000 2.537 91 S HA 0.067 6.324 4.470 2.977 0.000 0.275 91 S C 0.635 175.212 174.600 -0.039 0.000 1.272 91 S CA -0.667 57.504 58.200 -0.048 0.000 1.050 91 S CB 0.921 64.086 63.200 -0.059 0.000 0.961 91 S HN -0.141 nan 8.310 nan 0.000 0.496 92 D N 2.730 123.115 120.400 -0.025 0.000 2.221 92 D HA -0.017 6.409 4.640 2.977 0.000 0.204 92 D C 0.218 176.514 176.300 -0.006 0.000 0.982 92 D CA 1.167 55.159 54.000 -0.014 0.000 0.857 92 D CB 0.038 40.833 40.800 -0.009 0.000 0.934 92 D HN 0.399 nan 8.370 nan 0.000 0.475 93 S N 0.924 116.619 115.700 -0.009 0.000 2.078 93 S HA 0.171 6.428 4.470 2.977 0.000 0.168 93 S C -1.804 172.791 174.600 -0.008 0.000 1.542 93 S CA -1.025 57.180 58.200 0.008 0.000 1.223 93 S CB 1.854 65.061 63.200 0.012 0.000 1.152 93 S HN 0.089 nan 8.310 nan 0.000 0.452 94 P HA -0.090 nan 4.420 nan 0.000 0.215 94 P C 0.940 178.142 177.300 -0.164 0.000 1.153 94 P CA 1.052 64.075 63.100 -0.128 0.000 0.853 94 P CB 0.070 31.668 31.700 -0.171 0.000 0.788 95 W N 0.865 122.101 121.300 -0.108 0.000 2.402 95 W HA -0.060 6.385 4.660 2.976 0.000 0.286 95 W C 2.716 179.139 176.519 -0.160 0.000 1.221 95 W CA 1.062 58.321 57.345 -0.144 0.000 1.257 95 W CB -0.254 29.131 29.460 -0.125 0.000 1.120 95 W HN 0.075 nan 8.180 nan 0.000 0.551 96 E N -0.702 119.563 120.200 0.108 0.000 2.072 96 E HA -0.171 5.966 4.350 2.977 0.000 0.190 96 E C 1.877 178.454 176.600 -0.038 0.000 0.982 96 E CA 1.775 58.191 56.400 0.026 0.000 0.803 96 E CB -0.137 29.577 29.700 0.023 0.000 0.755 96 E HN 0.046 nan 8.360 nan 0.000 0.453 97 T N 1.703 116.223 114.554 -0.056 0.000 2.777 97 T HA -0.144 5.992 4.350 2.977 0.000 0.266 97 T C 1.719 176.346 174.700 -0.122 0.000 1.040 97 T CA 0.907 62.961 62.100 -0.076 0.000 1.141 97 T CB -0.241 68.576 68.868 -0.086 0.000 0.868 97 T HN 0.093 nan 8.240 nan 0.000 0.444 98 L N 1.718 122.816 121.223 -0.207 0.000 2.012 98 L HA -0.034 6.092 4.340 2.977 0.000 0.210 98 L C 2.356 179.031 176.870 -0.325 0.000 1.073 98 L CA 1.722 56.384 54.840 -0.296 0.000 0.748 98 L CB -0.650 41.101 42.059 -0.513 0.000 0.891 98 L HN 0.104 nan 8.230 nan 0.000 0.431 99 R N -0.826 119.424 120.500 -0.417 0.000 2.193 99 R HA -0.090 6.036 4.340 2.977 0.000 0.229 99 R C 2.042 178.164 176.300 -0.298 0.000 1.110 99 R CA 1.245 56.906 56.100 -0.732 0.000 0.988 99 R CB -0.381 29.681 30.300 -0.396 0.000 0.871 99 R HN 0.646 nan 8.270 nan 0.000 0.458 100 S N -0.344 115.293 115.700 -0.105 0.000 2.575 100 S HA 0.010 6.266 4.470 2.977 0.000 0.215 100 S C 0.399 175.057 174.600 0.098 0.000 0.966 100 S CA -0.634 57.567 58.200 0.001 0.000 0.911 100 S CB -0.148 63.054 63.200 0.003 0.000 0.780 100 S HN 0.180 nan 8.310 nan 0.000 0.514 101 F N 3.385 123.304 119.950 -0.051 0.000 2.612 101 F HA 0.144 6.453 4.527 2.970 0.000 0.389 101 F C 1.272 177.109 175.800 0.062 0.000 1.055 101 F CA -1.494 56.517 58.000 0.018 0.000 1.232 101 F CB -0.094 38.912 39.000 0.011 0.000 1.044 101 F HN 0.219 nan 8.300 nan 0.000 0.560 102 Y N 5.684 125.693 120.300 -0.485 0.000 2.096 102 Y HA -0.326 5.995 4.550 2.952 0.000 0.278 102 Y C 1.484 176.951 175.900 -0.723 0.000 1.192 102 Y CA 2.350 60.073 58.100 -0.627 0.000 1.143 102 Y CB -0.656 37.329 38.460 -0.791 0.000 0.963 102 Y HN 0.562 nan 8.280 nan 0.000 0.505 103 F N -2.160 117.232 119.950 -0.930 0.000 2.797 103 F HA 0.034 6.442 4.527 3.136 0.000 0.302 103 F C 1.882 177.567 175.800 -0.192 0.000 1.130 103 F CA -0.046 57.636 58.000 -0.530 0.000 1.387 103 F CB -1.045 37.780 39.000 -0.292 0.000 1.107 103 F HN 0.071 nan 8.300 nan 0.000 0.577 104 Y N 2.587 122.821 120.300 -0.110 0.000 2.053 104 Y HA -0.217 6.119 4.550 2.976 0.000 0.277 104 Y C -0.610 175.368 175.900 0.131 0.000 1.159 104 Y CA 2.062 60.222 58.100 0.100 0.000 1.125 104 Y CB -1.731 36.809 38.460 0.134 0.000 0.969 104 Y HN -0.047 nan 8.280 nan 0.000 0.492 105 P HA -0.146 nan 4.420 nan 0.000 0.218 105 P C 1.214 178.515 177.300 0.002 0.000 1.148 105 P CA 2.094 65.203 63.100 0.016 0.000 0.822 105 P CB -0.111 31.609 31.700 0.033 0.000 0.784 106 R N -1.378 119.164 120.500 0.069 0.000 2.073 106 R HA -0.137 5.989 4.340 2.977 0.000 0.234 106 R C 2.511 178.894 176.300 0.138 0.000 1.134 106 R CA 1.485 57.651 56.100 0.111 0.000 0.952 106 R CB -1.090 29.335 30.300 0.209 0.000 0.850 106 R HN 0.286 nan 8.270 nan 0.000 0.433 107 Y N 1.094 121.381 120.300 -0.021 0.000 2.165 107 Y HA -0.236 6.094 4.550 2.966 0.000 0.286 107 Y C 2.382 178.236 175.900 -0.076 0.000 1.155 107 Y CA 0.881 58.963 58.100 -0.030 0.000 1.164 107 Y CB -0.158 38.309 38.460 0.012 0.000 0.978 107 Y HN 0.033 nan 8.280 nan 0.000 0.513 108 L N -0.374 120.843 121.223 -0.010 0.000 1.989 108 L HA -0.259 5.868 4.340 2.977 0.000 0.211 108 L C 2.560 179.442 176.870 0.020 0.000 1.071 108 L CA 1.272 56.089 54.840 -0.037 0.000 0.749 108 L CB -0.503 41.477 42.059 -0.133 0.000 0.890 108 L HN 0.223 nan 8.230 nan 0.000 0.431 109 E N 0.087 120.287 120.200 -0.000 0.000 2.049 109 E HA -0.274 5.862 4.350 2.977 0.000 0.198 109 E C 2.066 178.650 176.600 -0.027 0.000 1.007 109 E CA 1.431 57.825 56.400 -0.009 0.000 0.809 109 E CB -0.578 29.110 29.700 -0.020 0.000 0.749 109 E HN 0.266 nan 8.360 nan 0.000 0.450 110 L N 0.533 121.729 121.223 -0.045 0.000 1.997 110 L HA -0.215 5.912 4.340 2.977 0.000 0.216 110 L C 2.419 179.245 176.870 -0.074 0.000 1.074 110 L CA 1.681 56.470 54.840 -0.085 0.000 0.763 110 L CB -0.693 41.278 42.059 -0.147 0.000 0.890 110 L HN 0.187 nan 8.230 nan 0.000 0.434 111 L N -0.583 120.626 121.223 -0.023 0.000 2.156 111 L HA -0.145 5.982 4.340 2.977 0.000 0.208 111 L C 2.501 179.323 176.870 -0.080 0.000 1.095 111 L CA 1.628 56.459 54.840 -0.014 0.000 0.770 111 L CB -0.803 41.318 42.059 0.103 0.000 0.914 111 L HN 0.342 nan 8.230 nan 0.000 0.439 112 K N -0.504 119.912 120.400 0.027 0.000 2.020 112 K HA -0.216 5.890 4.320 2.977 0.000 0.212 112 K C 1.782 178.332 176.600 -0.083 0.000 1.050 112 K CA 1.840 58.157 56.287 0.049 0.000 0.929 112 K CB -0.045 32.497 32.500 0.070 0.000 0.714 112 K HN 0.398 nan 8.250 nan 0.000 0.443 113 N N 0.877 119.514 118.700 -0.105 0.000 2.244 113 N HA -0.122 6.404 4.740 2.977 0.000 0.183 113 N C 1.462 176.835 175.510 -0.229 0.000 1.016 113 N CA 1.093 54.059 53.050 -0.140 0.000 0.866 113 N CB -0.057 38.366 38.487 -0.106 0.000 0.980 113 N HN 0.366 nan 8.380 nan 0.000 0.430 114 E N 1.052 121.086 120.200 -0.277 0.000 2.047 114 E HA -0.043 6.094 4.350 2.977 0.000 0.191 114 E C 2.010 178.097 176.600 -0.856 0.000 0.987 114 E CA 1.039 57.205 56.400 -0.391 0.000 0.799 114 E CB -0.130 29.442 29.700 -0.214 0.000 0.752 114 E HN 0.312 nan 8.360 nan 0.000 0.449 115 A N 1.477 123.655 122.820 -1.070 0.000 1.958 115 A HA -0.253 5.853 4.320 2.977 0.000 0.221 115 A C 2.333 179.462 177.584 -0.757 0.000 1.178 115 A CA 2.065 53.248 52.037 -1.423 0.000 0.642 115 A CB -0.669 17.781 19.000 -0.917 0.000 0.816 115 A HN 0.319 nan 8.150 nan 0.000 0.453 116 A N -0.884 121.677 122.820 -0.431 0.000 1.874 116 A HA 0.141 6.247 4.320 2.977 0.000 0.214 116 A C 2.083 179.529 177.584 -0.229 0.000 1.189 116 A CA 1.404 53.299 52.037 -0.238 0.000 0.615 116 A CB -0.629 18.286 19.000 -0.141 0.000 0.830 116 A HN 0.765 nan 8.150 nan 0.000 0.443 117 L N 0.192 121.258 121.223 -0.262 0.000 2.079 117 L HA -0.061 6.065 4.340 2.977 0.000 0.210 117 L C 1.978 178.750 176.870 -0.164 0.000 1.081 117 L CA 2.364 57.092 54.840 -0.187 0.000 0.752 117 L CB -0.621 41.326 42.059 -0.187 0.000 0.896 117 L HN 0.280 nan 8.230 nan 0.000 0.433 118 G N -1.954 106.661 108.800 -0.309 0.000 3.233 118 G HA2 -0.014 5.732 3.960 2.977 0.000 0.234 118 G HA3 -0.014 5.732 3.960 2.977 0.000 0.234 118 G C 0.299 175.229 174.900 0.050 0.000 1.137 118 G CA -0.289 44.748 45.100 -0.105 0.000 0.763 118 G HN 0.205 nan 8.290 nan 0.000 0.549 119 R N 0.022 120.483 120.500 -0.065 0.000 3.109 119 R HA -0.170 5.957 4.340 2.977 0.000 0.241 119 R C -0.642 175.795 176.300 0.229 0.000 0.882 119 R CA -0.095 56.033 56.100 0.048 0.000 0.604 119 R CB -2.237 28.111 30.300 0.081 0.000 1.040 119 R HN 0.201 nan 8.270 nan 0.000 0.480 120 F N 1.495 121.450 119.950 0.008 0.000 2.529 120 F HA 0.268 6.579 4.527 2.973 0.000 0.365 120 F C 1.511 177.366 175.800 0.091 0.000 1.102 120 F CA 0.015 58.033 58.000 0.029 0.000 1.271 120 F CB 0.396 39.364 39.000 -0.053 0.000 1.120 120 F HN 0.015 nan 8.300 nan 0.000 0.579 121 R N 2.187 122.852 120.500 0.275 0.000 2.744 121 R HA 0.472 6.598 4.340 2.977 0.000 0.279 121 R C -0.447 175.940 176.300 0.145 0.000 0.977 121 R CA -1.270 54.941 56.100 0.185 0.000 0.906 121 R CB 2.435 32.814 30.300 0.132 0.000 1.197 121 R HN 0.544 nan 8.270 nan 0.000 0.463 122 R N 0.422 120.992 120.500 0.116 0.000 2.585 122 R HA 0.089 6.215 4.340 2.977 0.000 0.275 122 R C 0.890 177.229 176.300 0.065 0.000 1.018 122 R CA 1.374 57.524 56.100 0.083 0.000 1.072 122 R CB 0.209 30.540 30.300 0.051 0.000 0.953 122 R HN 1.033 nan 8.270 nan 0.000 0.419 123 G N 1.448 110.280 108.800 0.054 0.000 2.199 123 G HA2 -0.301 5.446 3.960 2.977 0.000 0.254 123 G HA3 -0.301 5.446 3.960 2.977 0.000 0.254 123 G C 0.121 175.046 174.900 0.042 0.000 0.982 123 G CA 0.069 45.195 45.100 0.043 0.000 0.632 123 G HN 0.631 nan 8.290 nan 0.000 0.529 124 E N 0.194 120.421 120.200 0.045 0.000 2.409 124 E HA 0.432 6.568 4.350 2.977 0.000 0.257 124 E C 0.495 177.108 176.600 0.022 0.000 1.150 124 E CA -0.200 56.222 56.400 0.036 0.000 0.942 124 E CB 0.418 30.138 29.700 0.034 0.000 0.979 124 E HN 0.357 nan 8.360 nan 0.000 0.447 125 R N 0.615 121.140 120.500 0.041 0.000 2.255 125 R HA 0.470 6.596 4.340 2.977 0.000 0.326 125 R C -0.866 175.467 176.300 0.055 0.000 0.986 125 R CA -0.395 55.742 56.100 0.061 0.000 0.847 125 R CB 1.594 31.959 30.300 0.109 0.000 1.111 125 R HN 0.388 nan 8.270 nan 0.000 0.452 126 A N 2.937 125.755 122.820 -0.004 0.000 2.330 126 A HA 0.624 6.730 4.320 2.977 0.000 0.327 126 A C -0.641 176.915 177.584 -0.048 0.000 1.155 126 A CA -0.679 51.325 52.037 -0.055 0.000 0.803 126 A CB 1.355 20.257 19.000 -0.162 0.000 1.208 126 A HN 0.455 nan 8.150 nan 0.000 0.477 127 V N 1.975 121.811 119.914 -0.130 0.000 2.495 127 V HA 0.492 6.399 4.120 2.977 0.000 0.298 127 V C -1.011 175.020 176.094 -0.105 0.000 1.031 127 V CA -0.273 61.905 62.300 -0.203 0.000 0.871 127 V CB 1.291 32.775 31.823 -0.565 0.000 0.988 127 V HN 0.779 nan 8.190 nan 0.000 0.432 128 F N 5.726 125.577 119.950 -0.165 0.000 2.445 128 F HA 0.628 6.931 4.527 2.960 0.000 0.348 128 F C -0.250 175.482 175.800 -0.113 0.000 1.125 128 F CA -0.554 57.374 58.000 -0.119 0.000 0.983 128 F CB 0.963 39.918 39.000 -0.074 0.000 1.198 128 F HN 0.356 nan 8.300 nan 0.000 0.436 129 I N 5.995 126.229 120.570 -0.560 0.000 2.352 129 I HA 0.438 6.394 4.170 2.977 0.000 0.290 129 I C 0.629 176.487 176.117 -0.432 0.000 1.036 129 I CA -0.057 61.012 61.300 -0.385 0.000 1.336 129 I CB 0.834 38.627 38.000 -0.347 0.000 1.407 129 I HN 0.907 nan 8.210 nan 0.000 0.497 130 G N 4.206 112.933 108.800 -0.121 0.000 2.842 130 G HA2 -0.142 5.604 3.960 2.977 0.000 0.242 130 G HA3 -0.142 5.604 3.960 2.977 0.000 0.242 130 G C 0.639 175.669 174.900 0.216 0.000 1.135 130 G CA -0.198 44.899 45.100 -0.006 0.000 1.048 130 G HN 0.933 nan 8.290 nan 0.000 0.530 131 G N -0.106 108.829 108.800 0.224 0.000 2.421 131 G HA2 0.507 6.254 3.960 2.977 0.000 0.217 131 G HA3 0.507 6.254 3.960 2.977 0.000 0.217 131 G C 1.657 176.618 174.900 0.101 0.000 1.143 131 G CA 1.774 47.012 45.100 0.230 0.000 0.784 131 G HN 2.376 nan 8.290 nan 0.000 0.541 132 G N -0.234 108.600 108.800 0.058 0.000 2.693 132 G HA2 -0.130 5.617 3.960 2.977 0.000 0.226 132 G HA3 -0.130 5.617 3.960 2.977 0.000 0.226 132 G C -1.345 173.539 174.900 -0.027 0.000 1.354 132 G CA 0.040 45.148 45.100 0.014 0.000 0.873 132 G HN 0.161 nan 8.290 nan 0.000 0.562 133 P HA 0.170 nan 4.420 nan 0.000 0.218 133 P C 0.871 178.095 177.300 -0.126 0.000 1.152 133 P CA 0.881 63.934 63.100 -0.080 0.000 0.826 133 P CB 0.224 31.877 31.700 -0.078 0.000 0.790 134 L N 1.954 123.081 121.223 -0.160 0.000 2.356 134 L HA 0.418 6.544 4.340 2.977 0.000 0.264 134 L C -2.425 174.323 176.870 -0.203 0.000 1.029 134 L CA -2.358 52.333 54.840 -0.248 0.000 0.897 134 L CB 1.038 42.840 42.059 -0.428 0.000 1.256 134 L HN -0.161 nan 8.230 nan 0.000 0.444 135 P HA 0.017 nan 4.420 nan 0.000 0.226 135 P C 0.964 178.141 177.300 -0.205 0.000 1.783 135 P CA 0.080 63.077 63.100 -0.172 0.000 0.980 135 P CB 0.394 32.015 31.700 -0.132 0.000 1.967 136 L N 1.076 122.191 121.223 -0.180 0.000 2.056 136 L HA -0.113 6.013 4.340 2.977 0.000 0.207 136 L C 1.977 178.824 176.870 -0.039 0.000 1.078 136 L CA 1.730 56.500 54.840 -0.117 0.000 0.749 136 L CB -0.621 41.343 42.059 -0.160 0.000 0.901 136 L HN 0.118 nan 8.230 nan 0.000 0.433 137 T N -0.583 113.908 114.554 -0.106 0.000 2.746 137 T HA -0.119 6.017 4.350 2.977 0.000 0.267 137 T C 1.680 176.232 174.700 -0.248 0.000 1.039 137 T CA 1.141 63.132 62.100 -0.182 0.000 1.142 137 T CB -0.643 67.911 68.868 -0.524 0.000 0.866 137 T HN 0.593 nan 8.240 nan 0.000 0.444 138 G N 1.617 110.162 108.800 -0.425 0.000 2.513 138 G HA2 -0.232 5.515 3.960 2.977 0.000 0.219 138 G HA3 -0.232 5.515 3.960 2.977 0.000 0.219 138 G C 1.522 176.390 174.900 -0.052 0.000 1.160 138 G CA 0.866 45.834 45.100 -0.220 0.000 0.767 138 G HN 0.501 nan 8.290 nan 0.000 0.571 139 I N 0.316 120.865 120.570 -0.034 0.000 2.226 139 I HA -0.140 5.816 4.170 2.977 0.000 0.245 139 I C 2.700 178.943 176.117 0.210 0.000 1.100 139 I CA 0.794 62.129 61.300 0.059 0.000 1.374 139 I CB -0.165 37.817 38.000 -0.030 0.000 1.057 139 I HN 0.149 nan 8.210 nan 0.000 0.413 140 L N -0.177 121.173 121.223 0.213 0.000 2.109 140 L HA -0.154 5.972 4.340 2.977 0.000 0.207 140 L C 2.488 179.566 176.870 0.347 0.000 1.086 140 L CA 0.820 55.854 54.840 0.324 0.000 0.760 140 L CB -0.474 41.770 42.059 0.308 0.000 0.910 140 L HN 0.244 nan 8.230 nan 0.000 0.437 141 L N -0.627 120.738 121.223 0.238 0.000 2.043 141 L HA -0.293 5.834 4.340 2.977 0.000 0.212 141 L C 2.826 179.821 176.870 0.208 0.000 1.075 141 L CA 1.812 56.776 54.840 0.206 0.000 0.752 141 L CB -0.505 41.573 42.059 0.031 0.000 0.891 141 L HN 0.305 nan 8.230 nan 0.000 0.432 142 S N -1.517 114.285 115.700 0.170 0.000 2.371 142 S HA -0.190 6.066 4.470 2.977 0.000 0.219 142 S C 2.029 176.727 174.600 0.164 0.000 1.040 142 S CA 0.820 59.107 58.200 0.146 0.000 0.958 142 S CB -0.227 63.047 63.200 0.122 0.000 0.860 142 S HN 0.550 nan 8.310 nan 0.000 0.487 143 H N 0.577 119.729 119.070 0.136 0.000 2.319 143 H HA 0.006 6.348 4.556 2.977 0.000 0.299 143 H C 1.783 177.110 175.328 -0.003 0.000 1.092 143 H CA 2.400 58.512 56.048 0.107 0.000 1.302 143 H CB -0.266 29.652 29.762 0.260 0.000 1.373 143 H HN 0.276 nan 8.280 nan 0.000 0.497 144 V N -0.962 118.969 119.914 0.029 0.000 2.374 144 V HA -0.123 5.783 4.120 2.977 0.000 0.241 144 V C 1.512 177.346 176.094 -0.432 0.000 1.034 144 V CA 1.408 63.541 62.300 -0.279 0.000 1.037 144 V CB -0.523 31.107 31.823 -0.322 0.000 0.682 144 V HN 0.406 nan 8.190 nan 0.000 0.463 145 Y N 0.793 121.142 120.300 0.082 0.000 2.482 145 Y HA 0.434 6.770 4.550 2.977 0.000 0.270 145 Y C 1.972 177.907 175.900 0.058 0.000 1.152 145 Y CA 0.475 58.634 58.100 0.099 0.000 1.292 145 Y CB -0.127 38.451 38.460 0.197 0.000 1.070 145 Y HN 0.350 nan 8.280 nan 0.000 0.528 146 G N 0.820 109.676 108.800 0.094 0.000 2.179 146 G HA2 -0.329 5.418 3.960 2.977 0.000 0.257 146 G HA3 -0.329 5.418 3.960 2.977 0.000 0.257 146 G C 0.148 175.091 174.900 0.072 0.000 1.010 146 G CA 0.188 45.322 45.100 0.057 0.000 0.736 146 G HN 0.266 nan 8.290 nan 0.000 0.513 147 M N -0.504 119.148 119.600 0.086 0.000 2.247 147 M HA 0.401 6.667 4.480 2.977 0.000 0.326 147 M C 1.048 177.370 176.300 0.036 0.000 1.134 147 M CA -0.266 55.059 55.300 0.042 0.000 1.136 147 M CB 0.814 33.403 32.600 -0.018 0.000 1.454 147 M HN 0.084 nan 8.290 nan 0.000 0.467 148 R N 1.113 121.629 120.500 0.027 0.000 2.234 148 R HA 0.480 6.607 4.340 2.977 0.000 0.324 148 R C -1.268 175.046 176.300 0.023 0.000 1.054 148 R CA -0.381 55.737 56.100 0.030 0.000 0.912 148 R CB 0.567 30.888 30.300 0.034 0.000 1.030 148 R HN 0.423 nan 8.270 nan 0.000 0.455 149 V N 3.517 123.445 119.914 0.022 0.000 2.495 149 V HA 0.260 6.166 4.120 2.977 0.000 0.298 149 V C -0.308 175.794 176.094 0.012 0.000 1.031 149 V CA -0.963 61.345 62.300 0.013 0.000 0.871 149 V CB 1.987 33.818 31.823 0.013 0.000 0.988 149 V HN 0.776 nan 8.190 nan 0.000 0.432 150 N N 2.438 121.140 118.700 0.003 0.000 2.417 150 N HA 0.608 7.135 4.740 2.977 0.000 0.274 150 N C -0.944 174.570 175.510 0.007 0.000 0.987 150 N CA -0.391 52.657 53.050 -0.003 0.000 0.912 150 N CB 2.158 40.634 38.487 -0.019 0.000 1.177 150 N HN 0.462 nan 8.380 nan 0.000 0.490 151 V N 2.699 122.627 119.914 0.024 0.000 2.472 151 V HA 0.415 6.321 4.120 2.977 0.000 0.290 151 V C -0.097 176.020 176.094 0.037 0.000 1.037 151 V CA -0.652 61.692 62.300 0.073 0.000 0.908 151 V CB 1.681 33.533 31.823 0.050 0.000 0.985 151 V HN 0.299 nan 8.190 nan 0.000 0.454 152 V N 3.660 123.600 119.914 0.043 0.000 2.459 152 V HA 0.641 6.548 4.120 2.977 0.000 0.295 152 V C -0.468 175.631 176.094 0.009 0.000 1.029 152 V CA -0.550 61.747 62.300 -0.005 0.000 0.874 152 V CB 1.701 33.490 31.823 -0.056 0.000 0.985 152 V HN 0.958 nan 8.190 nan 0.000 0.438 153 E N 3.184 123.382 120.200 -0.002 0.000 2.260 153 E HA 0.421 6.557 4.350 2.977 0.000 0.266 153 E C 0.045 176.638 176.600 -0.012 0.000 0.887 153 E CA -0.499 55.901 56.400 -0.000 0.000 0.777 153 E CB 1.820 31.523 29.700 0.006 0.000 1.205 153 E HN 0.534 nan 8.360 nan 0.000 0.414 154 I N 2.387 122.948 120.570 -0.015 0.000 2.394 154 I HA -0.045 5.911 4.170 2.977 0.000 0.251 154 I C 0.106 176.215 176.117 -0.013 0.000 1.136 154 I CA 0.810 62.100 61.300 -0.016 0.000 1.425 154 I CB 0.386 38.376 38.000 -0.017 0.000 1.079 154 I HN 0.461 nan 8.210 nan 0.000 0.425 155 E N 1.364 121.557 120.200 -0.011 0.000 2.089 155 E HA 0.134 6.271 4.350 2.977 0.000 0.284 155 E C -1.824 174.768 176.600 -0.013 0.000 1.023 155 E CA -1.781 54.613 56.400 -0.011 0.000 0.819 155 E CB 0.918 30.611 29.700 -0.011 0.000 1.076 155 E HN 0.172 nan 8.360 nan 0.000 0.396 156 P HA -0.162 nan 4.420 nan 0.000 0.216 156 P C 0.611 177.901 177.300 -0.017 0.000 1.150 156 P CA 1.137 64.229 63.100 -0.015 0.000 0.837 156 P CB 0.416 32.108 31.700 -0.013 0.000 0.786 157 D N -1.261 119.129 120.400 -0.017 0.000 2.183 157 D HA -0.078 6.349 4.640 2.977 0.000 0.203 157 D C 1.904 178.190 176.300 -0.024 0.000 0.969 157 D CA 0.854 54.842 54.000 -0.020 0.000 0.842 157 D CB -0.434 40.355 40.800 -0.018 0.000 0.957 157 D HN 0.111 nan 8.370 nan 0.000 0.484 158 I N 1.276 121.833 120.570 -0.023 0.000 2.233 158 I HA -0.114 5.842 4.170 2.977 0.000 0.243 158 I C 2.517 178.616 176.117 -0.030 0.000 1.093 158 I CA 0.542 61.825 61.300 -0.027 0.000 1.380 158 I CB -1.359 36.628 38.000 -0.022 0.000 1.067 158 I HN -0.125 nan 8.210 nan 0.000 0.413 159 A N 0.950 123.756 122.820 -0.023 0.000 1.892 159 A HA -0.255 5.851 4.320 2.977 0.000 0.218 159 A C 2.279 179.845 177.584 -0.030 0.000 1.188 159 A CA 2.045 54.068 52.037 -0.023 0.000 0.631 159 A CB -0.788 18.201 19.000 -0.018 0.000 0.822 159 A HN 0.487 nan 8.150 nan 0.000 0.447 160 E N -0.602 119.581 120.200 -0.028 0.000 2.077 160 E HA -0.140 5.997 4.350 2.977 0.000 0.193 160 E C 2.022 178.598 176.600 -0.040 0.000 0.989 160 E CA 0.971 57.352 56.400 -0.031 0.000 0.800 160 E CB -0.233 29.451 29.700 -0.027 0.000 0.746 160 E HN 0.605 nan 8.360 nan 0.000 0.452 161 L N 1.028 122.225 121.223 -0.044 0.000 2.046 161 L HA -0.196 5.931 4.340 2.977 0.000 0.208 161 L C 2.576 179.404 176.870 -0.071 0.000 1.077 161 L CA 1.832 56.638 54.840 -0.056 0.000 0.747 161 L CB -0.459 41.566 42.059 -0.056 0.000 0.896 161 L HN 0.241 nan 8.230 nan 0.000 0.432 162 S N -0.355 115.304 115.700 -0.067 0.000 2.382 162 S HA -0.237 6.019 4.470 2.977 0.000 0.228 162 S C 1.967 176.520 174.600 -0.079 0.000 1.027 162 S CA 0.951 59.102 58.200 -0.081 0.000 0.991 162 S CB -0.456 62.705 63.200 -0.066 0.000 0.823 162 S HN 0.465 nan 8.310 nan 0.000 0.469 163 R N 1.379 121.843 120.500 -0.060 0.000 2.081 163 R HA 0.004 6.130 4.340 2.977 0.000 0.235 163 R C 2.546 178.808 176.300 -0.063 0.000 1.131 163 R CA 1.663 57.731 56.100 -0.053 0.000 0.960 163 R CB -0.325 29.952 30.300 -0.038 0.000 0.856 163 R HN 0.495 nan 8.270 nan 0.000 0.436 164 K N 0.238 120.598 120.400 -0.066 0.000 2.097 164 K HA -0.078 6.029 4.320 2.977 0.000 0.205 164 K C 2.084 178.626 176.600 -0.097 0.000 1.050 164 K CA 1.111 57.356 56.287 -0.070 0.000 0.938 164 K CB -0.046 32.416 32.500 -0.063 0.000 0.718 164 K HN -0.019 nan 8.250 nan 0.000 0.442 165 V N 1.786 121.628 119.914 -0.119 0.000 2.261 165 V HA -0.269 5.638 4.120 2.977 0.000 0.246 165 V C 2.148 178.134 176.094 -0.181 0.000 1.047 165 V CA 1.765 63.964 62.300 -0.168 0.000 1.015 165 V CB -0.416 31.291 31.823 -0.195 0.000 0.642 165 V HN 0.257 nan 8.190 nan 0.000 0.446 166 I N -0.115 120.370 120.570 -0.143 0.000 2.151 166 I HA -0.298 5.658 4.170 2.977 0.000 0.243 166 I C 2.542 178.608 176.117 -0.086 0.000 1.080 166 I CA 1.880 63.110 61.300 -0.116 0.000 1.339 166 I CB -0.459 37.497 38.000 -0.073 0.000 1.039 166 I HN 0.382 nan 8.210 nan 0.000 0.409 167 E N 0.714 120.871 120.200 -0.071 0.000 2.047 167 E HA -0.155 5.981 4.350 2.977 0.000 0.191 167 E C 2.362 178.928 176.600 -0.057 0.000 0.987 167 E CA 1.219 57.589 56.400 -0.049 0.000 0.799 167 E CB -0.422 29.253 29.700 -0.043 0.000 0.752 167 E HN 0.582 nan 8.360 nan 0.000 0.449 168 G N 1.114 109.862 108.800 -0.086 0.000 2.469 168 G HA2 -0.257 5.489 3.960 2.977 0.000 0.220 168 G HA3 -0.257 5.489 3.960 2.977 0.000 0.220 168 G C 1.512 176.345 174.900 -0.112 0.000 1.136 168 G CA 0.641 45.683 45.100 -0.096 0.000 0.759 168 G HN 0.111 nan 8.290 nan 0.000 0.562 169 L N 0.333 121.453 121.223 -0.171 0.000 2.376 169 L HA 0.177 6.304 4.340 2.977 0.000 0.219 169 L C 2.248 179.121 176.870 0.005 0.000 1.133 169 L CA 0.494 55.201 54.840 -0.222 0.000 0.816 169 L CB -0.264 41.505 42.059 -0.484 0.000 0.933 169 L HN 0.395 nan 8.230 nan 0.000 0.449 170 G N 0.343 109.152 108.800 0.015 0.000 2.203 170 G HA2 -0.268 5.479 3.960 2.977 0.000 0.263 170 G HA3 -0.268 5.479 3.960 2.977 0.000 0.263 170 G C 0.319 175.293 174.900 0.123 0.000 1.012 170 G CA 0.245 45.388 45.100 0.071 0.000 0.749 170 G HN 0.140 nan 8.290 nan 0.000 0.512 171 V N 0.407 120.392 119.914 0.119 0.000 2.673 171 V HA 0.282 6.189 4.120 2.977 0.000 0.303 171 V C 0.784 176.942 176.094 0.107 0.000 1.046 171 V CA 0.480 62.883 62.300 0.171 0.000 1.126 171 V CB 1.363 33.278 31.823 0.154 0.000 0.934 171 V HN 0.488 nan 8.190 nan 0.000 0.487 172 D N 3.033 123.502 120.400 0.115 0.000 2.210 172 D HA 0.531 6.957 4.640 2.977 0.000 0.249 172 D C 0.824 177.167 176.300 0.071 0.000 1.078 172 D CA 0.853 54.899 54.000 0.076 0.000 0.875 172 D CB 1.088 41.929 40.800 0.069 0.000 1.175 172 D HN 0.917 nan 8.370 nan 0.000 0.440 173 G N 2.092 110.922 108.800 0.049 0.000 2.132 173 G HA2 -0.164 5.582 3.960 2.977 0.000 0.228 173 G HA3 -0.164 5.582 3.960 2.977 0.000 0.228 173 G C -0.266 174.657 174.900 0.039 0.000 1.000 173 G CA 0.137 45.262 45.100 0.042 0.000 0.693 173 G HN 0.587 nan 8.290 nan 0.000 0.515 174 V N 1.261 121.196 119.914 0.034 0.000 2.376 174 V HA 0.542 6.448 4.120 2.977 0.000 0.287 174 V C 0.182 176.280 176.094 0.006 0.000 1.015 174 V CA -1.011 61.301 62.300 0.020 0.000 0.834 174 V CB 1.589 33.422 31.823 0.017 0.000 1.001 174 V HN 0.464 nan 8.190 nan 0.000 0.428 175 N N 3.215 121.918 118.700 0.004 0.000 2.319 175 N HA 0.646 7.173 4.740 2.977 0.000 0.305 175 N C -1.584 173.923 175.510 -0.005 0.000 1.103 175 N CA -0.418 52.632 53.050 -0.001 0.000 0.815 175 N CB 2.640 41.129 38.487 0.003 0.000 1.288 175 N HN 0.371 nan 8.380 nan 0.000 0.493 176 V N 3.910 123.818 119.914 -0.010 0.000 2.384 176 V HA 0.449 6.355 4.120 2.977 0.000 0.287 176 V C 0.102 176.189 176.094 -0.011 0.000 1.020 176 V CA -0.634 61.660 62.300 -0.010 0.000 0.850 176 V CB 1.092 32.905 31.823 -0.017 0.000 0.987 176 V HN 0.546 nan 8.190 nan 0.000 0.436 177 I N 3.615 124.178 120.570 -0.012 0.000 2.336 177 I HA 0.307 6.263 4.170 2.977 0.000 0.292 177 I C 0.488 176.594 176.117 -0.018 0.000 0.991 177 I CA -0.173 61.117 61.300 -0.017 0.000 1.227 177 I CB 1.804 39.790 38.000 -0.023 0.000 1.366 177 I HN 0.491 nan 8.210 nan 0.000 0.466 178 T N 5.257 119.800 114.554 -0.018 0.000 2.737 178 T HA 0.569 6.705 4.350 2.977 0.000 0.296 178 T C 0.347 175.034 174.700 -0.021 0.000 0.922 178 T CA -0.293 61.796 62.100 -0.018 0.000 1.079 178 T CB 0.739 69.597 68.868 -0.016 0.000 0.892 178 T HN 0.985 nan 8.240 nan 0.000 0.514 179 G N 3.180 111.966 108.800 -0.023 0.000 2.320 179 G HA2 0.423 6.169 3.960 2.977 0.000 0.297 179 G HA3 0.423 6.169 3.960 2.977 0.000 0.297 179 G C -1.631 173.251 174.900 -0.029 0.000 1.344 179 G CA -0.885 44.200 45.100 -0.026 0.000 0.851 179 G HN 0.675 nan 8.290 nan 0.000 0.567 180 D N -1.197 119.187 120.400 -0.028 0.000 2.451 180 D HA 0.342 6.769 4.640 2.977 0.000 0.259 180 D C 1.552 177.828 176.300 -0.041 0.000 1.201 180 D CA 0.124 54.106 54.000 -0.030 0.000 1.028 180 D CB 0.507 41.298 40.800 -0.015 0.000 1.095 180 D HN 0.539 nan 8.370 nan 0.000 0.539 181 E N -0.423 119.750 120.200 -0.044 0.000 2.333 181 E HA -0.261 5.876 4.350 2.977 0.000 0.200 181 E C 1.420 178.020 176.600 0.000 0.000 1.010 181 E CA 1.839 58.210 56.400 -0.048 0.000 0.841 181 E CB -1.186 28.473 29.700 -0.069 0.000 0.757 181 E HN 0.643 nan 8.360 nan 0.000 0.508 182 T N -0.638 113.925 114.554 0.016 0.000 3.072 182 T HA -0.025 6.111 4.350 2.977 0.000 0.266 182 T C 2.045 176.643 174.700 -0.171 0.000 1.127 182 T CA 1.074 63.163 62.100 -0.018 0.000 1.107 182 T CB -0.589 68.308 68.868 0.048 0.000 0.910 182 T HN 0.172 nan 8.240 nan 0.000 0.513 183 V N 1.714 121.564 119.914 -0.106 0.000 2.688 183 V HA -0.082 5.825 4.120 2.977 0.000 0.256 183 V C 2.444 178.469 176.094 -0.115 0.000 1.084 183 V CA 1.364 63.599 62.300 -0.107 0.000 1.103 183 V CB -1.567 30.214 31.823 -0.070 0.000 0.688 183 V HN 0.753 nan 8.190 nan 0.000 0.480 184 I N -0.338 120.164 120.570 -0.114 0.000 2.530 184 I HA -0.219 5.737 4.170 2.977 0.000 0.257 184 I C 2.113 178.211 176.117 -0.031 0.000 1.179 184 I CA 2.434 63.710 61.300 -0.039 0.000 1.440 184 I CB -0.806 37.187 38.000 -0.012 0.000 1.087 184 I HN 0.381 nan 8.210 nan 0.000 0.440 185 D N 2.311 122.489 120.400 -0.372 0.000 2.092 185 D HA -0.150 6.276 4.640 2.977 0.000 0.193 185 D C 2.017 178.233 176.300 -0.139 0.000 0.994 185 D CA 1.967 55.670 54.000 -0.495 0.000 0.828 185 D CB -0.402 39.873 40.800 -0.874 0.000 0.963 185 D HN 0.447 nan 8.370 nan 0.000 0.450 186 G N -0.404 108.337 108.800 -0.098 0.000 3.327 186 G HA2 0.298 6.044 3.960 2.977 0.000 0.240 186 G HA3 0.298 6.044 3.960 2.977 0.000 0.240 186 G C 0.211 175.133 174.900 0.036 0.000 1.222 186 G CA -0.261 44.826 45.100 -0.022 0.000 0.871 186 G HN 0.212 nan 8.290 nan 0.000 0.525 187 L N -0.189 121.102 121.223 0.113 0.000 2.334 187 L HA 0.559 6.686 4.340 2.977 0.000 0.270 187 L C -0.376 176.640 176.870 0.244 0.000 1.018 187 L CA -0.895 54.068 54.840 0.205 0.000 0.811 187 L CB 2.089 44.318 42.059 0.282 0.000 1.271 187 L HN 0.093 nan 8.230 nan 0.000 0.443 188 E N 2.041 122.355 120.200 0.191 0.000 2.210 188 E HA 0.628 6.765 4.350 2.977 0.000 0.266 188 E C -1.540 175.154 176.600 0.156 0.000 0.883 188 E CA -0.485 55.931 56.400 0.025 0.000 0.761 188 E CB 2.212 31.901 29.700 -0.019 0.000 1.156 188 E HN 0.369 nan 8.360 nan 0.000 0.412 189 F N -0.657 119.306 119.950 0.021 0.000 2.693 189 F HA 0.450 6.765 4.527 2.981 0.000 0.309 189 F C -0.331 175.486 175.800 0.028 0.000 1.129 189 F CA -0.963 57.047 58.000 0.017 0.000 0.948 189 F CB 1.086 40.093 39.000 0.011 0.000 1.315 189 F HN 0.157 nan 8.300 nan 0.000 0.447 190 D N 0.456 120.984 120.400 0.212 0.000 2.431 190 D HA 0.093 6.519 4.640 2.977 0.000 0.235 190 D C -0.054 176.360 176.300 0.191 0.000 0.980 190 D CA 1.183 55.261 54.000 0.131 0.000 0.912 190 D CB 1.574 42.429 40.800 0.091 0.000 1.056 190 D HN 0.336 nan 8.370 nan 0.000 0.494 191 V N 1.233 121.260 119.914 0.187 0.000 2.656 191 V HA 0.589 6.496 4.120 2.977 0.000 0.307 191 V C -1.782 174.372 176.094 0.099 0.000 1.051 191 V CA -0.877 61.498 62.300 0.124 0.000 0.893 191 V CB 2.313 34.130 31.823 -0.010 0.000 0.999 191 V HN -0.055 nan 8.190 nan 0.000 0.426 192 L N 7.320 128.594 121.223 0.084 0.000 2.349 192 L HA 0.737 6.864 4.340 2.977 0.000 0.278 192 L C -0.568 176.267 176.870 -0.058 0.000 0.996 192 L CA -0.265 54.542 54.840 -0.055 0.000 0.825 192 L CB 1.677 43.731 42.059 -0.009 0.000 1.243 192 L HN 0.820 nan 8.230 nan 0.000 0.412 193 M N 5.067 124.596 119.600 -0.119 0.000 2.436 193 M HA 0.593 6.860 4.480 2.977 0.000 0.331 193 M C -1.056 174.975 176.300 -0.448 0.000 1.135 193 M CA -0.963 54.245 55.300 -0.153 0.000 0.987 193 M CB 2.213 34.843 32.600 0.049 0.000 1.687 193 M HN 0.280 nan 8.290 nan 0.000 0.445 194 V N 2.176 121.862 119.914 -0.380 0.000 2.378 194 V HA 0.551 6.458 4.120 2.977 0.000 0.288 194 V C 0.237 176.072 176.094 -0.431 0.000 1.016 194 V CA -0.931 61.095 62.300 -0.457 0.000 0.840 194 V CB 1.305 32.920 31.823 -0.346 0.000 0.994 194 V HN 1.008 nan 8.190 nan 0.000 0.431 195 A N 3.856 126.318 122.820 -0.598 0.000 2.425 195 A HA 0.612 6.719 4.320 2.977 0.000 0.242 195 A C 1.625 179.139 177.584 -0.116 0.000 1.077 195 A CA 0.477 52.342 52.037 -0.287 0.000 0.781 195 A CB 0.432 19.357 19.000 -0.125 0.000 1.020 195 A HN 1.354 nan 8.150 nan 0.000 0.494 196 A N 0.781 123.566 122.820 -0.058 0.000 1.940 196 A HA -0.034 6.072 4.320 2.977 0.000 0.219 196 A C 1.507 179.023 177.584 -0.113 0.000 1.176 196 A CA 1.753 53.754 52.037 -0.060 0.000 0.631 196 A CB -0.403 18.539 19.000 -0.097 0.000 0.814 196 A HN 0.686 nan 8.150 nan 0.000 0.446 197 L N -0.568 120.577 121.223 -0.130 0.000 2.592 197 L HA 0.309 6.435 4.340 2.977 0.000 0.227 197 L C 1.360 178.237 176.870 0.012 0.000 1.127 197 L CA 0.192 54.977 54.840 -0.092 0.000 0.884 197 L CB -0.881 41.121 42.059 -0.096 0.000 1.065 197 L HN 0.307 nan 8.230 nan 0.000 0.457 198 A N 0.502 123.297 122.820 -0.042 0.000 2.526 198 A HA 0.260 6.366 4.320 2.977 0.000 0.267 198 A C 0.401 177.963 177.584 -0.036 0.000 1.095 198 A CA 0.393 52.383 52.037 -0.078 0.000 0.775 198 A CB -0.318 18.563 19.000 -0.197 0.000 1.036 198 A HN 0.202 nan 8.150 nan 0.000 0.510 199 E N 2.174 122.365 120.200 -0.016 0.000 2.369 199 E HA 0.563 6.700 4.350 2.977 0.000 0.270 199 E C -2.823 173.764 176.600 -0.021 0.000 0.909 199 E CA -1.847 54.558 56.400 0.008 0.000 0.775 199 E CB 1.303 31.039 29.700 0.059 0.000 1.270 199 E HN 0.431 nan 8.360 nan 0.000 0.445 200 P HA 0.275 nan 4.420 nan 0.000 0.286 200 P C 0.508 177.802 177.300 -0.010 0.000 1.269 200 P CA -0.542 62.558 63.100 -0.001 0.000 0.787 200 P CB 0.955 32.657 31.700 0.003 0.000 0.920 201 K N 2.273 122.685 120.400 0.019 0.000 2.059 201 K HA -0.213 5.893 4.320 2.977 0.000 0.212 201 K C 1.845 178.520 176.600 0.125 0.000 1.050 201 K CA 1.652 57.973 56.287 0.057 0.000 0.927 201 K CB -0.325 32.257 32.500 0.137 0.000 0.714 201 K HN 0.456 nan 8.250 nan 0.000 0.447 202 R N 0.935 121.488 120.500 0.089 0.000 2.073 202 R HA -0.081 6.045 4.340 2.977 0.000 0.234 202 R C 2.509 178.862 176.300 0.089 0.000 1.134 202 R CA 1.450 57.608 56.100 0.097 0.000 0.952 202 R CB -0.086 30.244 30.300 0.050 0.000 0.850 202 R HN 0.123 nan 8.270 nan 0.000 0.433 203 R N -0.007 120.519 120.500 0.043 0.000 2.075 203 R HA -0.073 6.053 4.340 2.977 0.000 0.232 203 R C 2.030 178.342 176.300 0.019 0.000 1.126 203 R CA 1.496 57.615 56.100 0.033 0.000 0.963 203 R CB -0.142 30.168 30.300 0.016 0.000 0.858 203 R HN 0.146 nan 8.270 nan 0.000 0.435 204 V N 0.783 120.667 119.914 -0.050 0.000 2.287 204 V HA -0.251 5.656 4.120 2.977 0.000 0.248 204 V C 2.014 177.996 176.094 -0.187 0.000 1.053 204 V CA 1.859 64.056 62.300 -0.173 0.000 1.027 204 V CB -0.547 31.079 31.823 -0.328 0.000 0.646 204 V HN 0.244 nan 8.190 nan 0.000 0.447 205 F N -0.096 119.836 119.950 -0.031 0.000 2.234 205 F HA 0.024 6.333 4.527 2.971 0.000 0.296 205 F C 2.531 178.445 175.800 0.190 0.000 1.089 205 F CA 0.998 58.997 58.000 -0.002 0.000 1.343 205 F CB -0.473 38.450 39.000 -0.128 0.000 1.040 205 F HN -0.062 nan 8.300 nan 0.000 0.498 206 R N 0.376 121.043 120.500 0.277 0.000 2.083 206 R HA -0.201 5.925 4.340 2.977 0.000 0.237 206 R C 1.838 178.234 176.300 0.161 0.000 1.137 206 R CA 2.019 58.231 56.100 0.187 0.000 0.951 206 R CB -0.789 29.566 30.300 0.091 0.000 0.851 206 R HN 0.407 nan 8.270 nan 0.000 0.434 207 N N 0.249 119.021 118.700 0.119 0.000 2.106 207 N HA -0.096 6.431 4.740 2.977 0.000 0.188 207 N C 1.900 177.481 175.510 0.118 0.000 1.029 207 N CA 0.946 54.049 53.050 0.088 0.000 0.848 207 N CB -0.090 38.489 38.487 0.154 0.000 1.007 207 N HN 0.105 nan 8.380 nan 0.000 0.423 208 I N 0.818 121.509 120.570 0.202 0.000 2.194 208 I HA -0.374 5.583 4.170 2.977 0.000 0.246 208 I C 2.445 178.766 176.117 0.341 0.000 1.093 208 I CA 1.233 62.701 61.300 0.279 0.000 1.355 208 I CB -0.470 37.648 38.000 0.197 0.000 1.046 208 I HN 0.406 nan 8.210 nan 0.000 0.413 209 H N 1.936 121.201 119.070 0.325 0.000 2.352 209 H HA -0.177 6.165 4.556 2.976 0.000 0.299 209 H C 2.419 177.709 175.328 -0.064 0.000 1.097 209 H CA 1.857 57.986 56.048 0.135 0.000 1.311 209 H CB 0.065 29.834 29.762 0.011 0.000 1.377 209 H HN 0.293 nan 8.280 nan 0.000 0.504 210 R N -0.634 119.770 120.500 -0.160 0.000 2.139 210 R HA -0.188 5.938 4.340 2.977 0.000 0.243 210 R C 1.027 177.039 176.300 -0.480 0.000 1.145 210 R CA 1.753 57.553 56.100 -0.499 0.000 0.976 210 R CB -0.123 29.623 30.300 -0.923 0.000 0.866 210 R HN 0.427 nan 8.270 nan 0.000 0.449 211 Y N -1.020 119.332 120.300 0.088 0.000 2.557 211 Y HA 0.222 6.558 4.550 2.976 0.000 0.247 211 Y C 0.414 176.386 175.900 0.120 0.000 1.164 211 Y CA -0.979 57.182 58.100 0.102 0.000 1.218 211 Y CB 0.357 38.902 38.460 0.142 0.000 1.210 211 Y HN -0.175 nan 8.280 nan 0.000 0.529 212 V N -2.311 117.711 119.914 0.180 0.000 3.166 212 V HA 0.814 6.720 4.120 2.977 0.000 0.317 212 V C -0.437 175.669 176.094 0.018 0.000 1.136 212 V CA -0.932 61.451 62.300 0.138 0.000 1.035 212 V CB 2.030 34.005 31.823 0.253 0.000 1.110 212 V HN 0.076 nan 8.190 nan 0.000 0.450 213 D N -0.640 119.767 120.400 0.012 0.000 2.666 213 D HA 0.410 6.836 4.640 2.977 0.000 0.252 213 D C 0.885 177.217 176.300 0.053 0.000 1.143 213 D CA 0.274 54.269 54.000 -0.008 0.000 1.096 213 D CB 0.526 41.312 40.800 -0.022 0.000 1.260 213 D HN 0.696 nan 8.370 nan 0.000 0.633 214 T N -3.121 111.456 114.554 0.039 0.000 3.129 214 T HA 0.061 6.198 4.350 2.977 0.000 0.251 214 T C 0.570 175.353 174.700 0.138 0.000 1.117 214 T CA 0.183 62.334 62.100 0.085 0.000 1.034 214 T CB -0.131 68.743 68.868 0.010 0.000 0.968 214 T HN 0.330 nan 8.240 nan 0.000 0.526 215 E N 1.414 121.691 120.200 0.128 0.000 2.452 215 E HA 0.112 6.248 4.350 2.977 0.000 0.197 215 E C 0.354 177.154 176.600 0.332 0.000 1.022 215 E CA 0.135 56.623 56.400 0.147 0.000 0.890 215 E CB -0.430 29.303 29.700 0.056 0.000 0.918 215 E HN 0.400 nan 8.360 nan 0.000 0.496 216 T N 2.836 117.568 114.554 0.298 0.000 2.817 216 T HA 0.192 6.328 4.350 2.977 0.000 0.295 216 T C 0.316 175.187 174.700 0.285 0.000 0.958 216 T CA -0.198 62.062 62.100 0.266 0.000 1.157 216 T CB 0.367 69.362 68.868 0.213 0.000 0.898 216 T HN -0.105 nan 8.240 nan 0.000 0.536 217 R N 3.085 123.715 120.500 0.215 0.000 2.343 217 R HA 0.299 6.426 4.340 2.977 0.000 0.326 217 R C -0.238 176.029 176.300 -0.056 0.000 1.055 217 R CA 0.171 56.234 56.100 -0.062 0.000 0.961 217 R CB -0.245 30.122 30.300 0.111 0.000 0.978 217 R HN 0.589 nan 8.270 nan 0.000 0.443 218 I N 4.888 125.344 120.570 -0.190 0.000 2.362 218 I HA 0.317 6.273 4.170 2.977 0.000 0.289 218 I C -0.204 175.882 176.117 -0.051 0.000 0.994 218 I CA -0.477 60.808 61.300 -0.025 0.000 1.158 218 I CB 1.408 39.440 38.000 0.053 0.000 1.315 218 I HN 0.414 nan 8.210 nan 0.000 0.451 219 I N 7.414 127.987 120.570 0.004 0.000 2.339 219 I HA 0.300 6.257 4.170 2.977 0.000 0.290 219 I C -0.694 175.445 176.117 0.038 0.000 0.994 219 I CA -0.733 60.558 61.300 -0.016 0.000 1.191 219 I CB 0.796 38.808 38.000 0.020 0.000 1.343 219 I HN 0.477 nan 8.210 nan 0.000 0.458 220 Y N 4.278 124.558 120.300 -0.033 0.000 2.509 220 Y HA 0.792 7.122 4.550 2.967 0.000 0.341 220 Y C -0.695 175.177 175.900 -0.046 0.000 1.038 220 Y CA -1.387 56.700 58.100 -0.022 0.000 1.089 220 Y CB 1.015 39.555 38.460 0.133 0.000 1.241 220 Y HN 0.373 nan 8.280 nan 0.000 0.468 221 R N 1.887 122.459 120.500 0.121 0.000 2.346 221 R HA 0.606 6.732 4.340 2.977 0.000 0.311 221 R C -0.397 175.956 176.300 0.089 0.000 0.983 221 R CA -0.549 55.541 56.100 -0.018 0.000 0.880 221 R CB 1.868 32.096 30.300 -0.119 0.000 1.100 221 R HN 0.946 nan 8.270 nan 0.000 0.453 222 T N 0.965 115.491 114.554 -0.048 0.000 2.591 222 T HA 0.583 6.719 4.350 2.977 0.000 0.274 222 T C -1.766 172.754 174.700 -0.300 0.000 0.945 222 T CA -0.603 61.531 62.100 0.057 0.000 1.087 222 T CB 0.817 69.845 68.868 0.267 0.000 1.416 222 T HN 0.403 nan 8.240 nan 0.000 0.514 223 Y N 0.546 120.874 120.300 0.046 0.000 2.441 223 Y HA 0.554 6.710 4.550 2.676 0.000 0.334 223 Y C 0.204 176.053 175.900 -0.085 0.000 1.061 223 Y CA -0.739 57.348 58.100 -0.022 0.000 1.032 223 Y CB 2.365 40.819 38.460 -0.009 0.000 1.266 223 Y HN 0.821 nan 8.280 nan 0.000 0.441 224 T N -0.777 113.747 114.554 -0.051 0.000 2.901 224 T HA 0.815 6.951 4.350 2.977 0.000 0.293 224 T C 0.416 174.757 174.700 -0.598 0.000 1.084 224 T CA -0.303 61.611 62.100 -0.310 0.000 1.008 224 T CB 1.710 70.395 68.868 -0.305 0.000 1.170 224 T HN 1.460 nan 8.240 nan 0.000 0.509 225 G N 1.506 109.649 108.800 -1.095 0.000 2.564 225 G HA2 -0.284 5.463 3.960 2.977 0.000 0.273 225 G HA3 -0.284 5.463 3.960 2.977 0.000 0.273 225 G C 0.736 175.420 174.900 -0.360 0.000 1.242 225 G CA 0.594 45.127 45.100 -0.943 0.000 0.951 225 G HN 1.076 nan 8.290 nan 0.000 0.564 226 M N 0.597 120.069 119.600 -0.213 0.000 2.358 226 M HA 0.091 6.358 4.480 2.977 0.000 0.264 226 M C 2.413 178.642 176.300 -0.118 0.000 1.064 226 M CA 1.905 57.110 55.300 -0.159 0.000 1.093 226 M CB -0.478 32.025 32.600 -0.161 0.000 1.401 226 M HN 0.523 nan 8.290 nan 0.000 0.440 227 R N -0.972 119.485 120.500 -0.072 0.000 2.280 227 R HA 0.067 6.193 4.340 2.977 0.000 0.207 227 R C 1.857 178.157 176.300 0.000 0.000 1.043 227 R CA 0.804 56.914 56.100 0.016 0.000 1.006 227 R CB -0.398 29.968 30.300 0.110 0.000 0.885 227 R HN 0.438 nan 8.270 nan 0.000 0.467 228 A N 0.960 123.739 122.820 -0.068 0.000 2.172 228 A HA -0.093 6.014 4.320 2.977 0.000 0.216 228 A C 1.933 179.404 177.584 -0.189 0.000 1.154 228 A CA 0.607 52.582 52.037 -0.104 0.000 0.701 228 A CB -0.433 18.507 19.000 -0.101 0.000 0.789 228 A HN 0.323 nan 8.150 nan 0.000 0.465 229 I N -0.679 119.781 120.570 -0.183 0.000 2.567 229 I HA -0.208 5.748 4.170 2.977 0.000 0.257 229 I C 1.817 177.778 176.117 -0.261 0.000 1.184 229 I CA 1.061 62.245 61.300 -0.193 0.000 1.451 229 I CB 0.038 37.941 38.000 -0.161 0.000 1.089 229 I HN 0.365 nan 8.210 nan 0.000 0.441 230 L N -1.047 119.930 121.223 -0.410 0.000 2.202 230 L HA 0.015 6.141 4.340 2.977 0.000 0.205 230 L C 0.077 176.572 176.870 -0.624 0.000 1.083 230 L CA 0.487 54.889 54.840 -0.729 0.000 0.790 230 L CB -0.078 41.275 42.059 -1.177 0.000 0.942 230 L HN 0.161 nan 8.230 nan 0.000 0.452 231 Y N -0.952 118.831 120.300 -0.861 0.000 2.558 231 Y HA 0.537 6.919 4.550 3.053 0.000 0.333 231 Y C -0.566 175.060 175.900 -0.456 0.000 1.125 231 Y CA -1.549 56.153 58.100 -0.663 0.000 1.039 231 Y CB 1.221 39.097 38.460 -0.973 0.000 1.331 231 Y HN -0.137 nan 8.280 nan 0.000 0.456 232 A N 6.185 128.697 122.820 -0.512 0.000 2.545 232 A HA 0.379 6.486 4.320 2.977 0.000 0.253 232 A C -2.593 174.985 177.584 -0.009 0.000 1.074 232 A CA -0.844 51.029 52.037 -0.273 0.000 0.760 232 A CB -0.801 18.001 19.000 -0.330 0.000 1.005 232 A HN 0.385 nan 8.150 nan 0.000 0.506 233 P HA 0.180 nan 4.420 nan 0.000 0.271 233 P C -0.262 177.114 177.300 0.127 0.000 1.216 233 P CA -0.300 62.904 63.100 0.174 0.000 0.776 233 P CB 0.525 32.282 31.700 0.094 0.000 0.881 234 V N 2.882 122.899 119.914 0.170 0.000 2.509 234 V HA -0.003 5.903 4.120 2.977 0.000 0.297 234 V C 1.157 177.260 176.094 0.016 0.000 1.014 234 V CA 0.448 62.788 62.300 0.066 0.000 1.127 234 V CB -0.508 31.304 31.823 -0.019 0.000 0.925 234 V HN 0.739 nan 8.190 nan 0.000 0.480 235 S N 3.370 119.054 115.700 -0.026 0.000 2.614 235 S HA 0.171 6.428 4.470 2.977 0.000 0.265 235 S C 0.853 175.410 174.600 -0.071 0.000 1.303 235 S CA -0.598 57.583 58.200 -0.031 0.000 1.000 235 S CB 1.064 64.249 63.200 -0.024 0.000 0.935 235 S HN 0.673 nan 8.310 nan 0.000 0.551 236 D N 1.041 121.420 120.400 -0.036 0.000 2.106 236 D HA -0.138 6.289 4.640 2.977 0.000 0.191 236 D C 1.254 177.519 176.300 -0.059 0.000 0.997 236 D CA 1.574 55.553 54.000 -0.035 0.000 0.834 236 D CB -0.498 40.298 40.800 -0.007 0.000 0.956 236 D HN 0.655 nan 8.370 nan 0.000 0.448 237 D N 0.368 120.741 120.400 -0.045 0.000 2.263 237 D HA -0.109 6.317 4.640 2.977 0.000 0.208 237 D C 1.369 177.635 176.300 -0.057 0.000 0.971 237 D CA 0.640 54.617 54.000 -0.039 0.000 0.867 237 D CB -0.092 40.693 40.800 -0.024 0.000 0.929 237 D HN 0.195 nan 8.370 nan 0.000 0.492 238 D N -0.060 120.276 120.400 -0.107 0.000 2.162 238 D HA -0.037 6.390 4.640 2.977 0.000 0.203 238 D C 1.844 177.966 176.300 -0.297 0.000 0.967 238 D CA 0.399 54.320 54.000 -0.133 0.000 0.840 238 D CB 0.078 40.784 40.800 -0.157 0.000 0.972 238 D HN 0.429 nan 8.370 nan 0.000 0.482 239 I N -0.164 120.165 120.570 -0.403 0.000 3.858 239 I HA 0.161 6.118 4.170 2.977 0.000 0.325 239 I C -0.118 176.065 176.117 0.110 0.000 1.403 239 I CA -0.426 60.647 61.300 -0.377 0.000 1.169 239 I CB -0.477 37.179 38.000 -0.573 0.000 1.077 239 I HN -0.297 nan 8.210 nan 0.000 0.403 240 T N -0.619 113.962 114.554 0.045 0.000 2.923 240 T HA 0.281 6.417 4.350 2.977 0.000 0.304 240 T C 1.350 176.031 174.700 -0.032 0.000 1.044 240 T CA 0.418 62.529 62.100 0.019 0.000 1.141 240 T CB 0.819 69.665 68.868 -0.037 0.000 1.023 240 T HN 0.905 nan 8.240 nan 0.000 0.533 241 G N 1.554 110.279 108.800 -0.125 0.000 2.179 241 G HA2 -0.200 5.546 3.960 2.977 0.000 0.260 241 G HA3 -0.200 5.546 3.960 2.977 0.000 0.260 241 G C -0.106 174.596 174.900 -0.331 0.000 0.977 241 G CA 0.004 44.920 45.100 -0.307 0.000 0.641 241 G HN 0.751 nan 8.290 nan 0.000 0.533 242 F N 0.031 120.030 119.950 0.082 0.000 2.598 242 F HA 0.825 7.143 4.527 2.985 0.000 0.327 242 F C 0.689 176.538 175.800 0.082 0.000 1.057 242 F CA -1.059 57.010 58.000 0.115 0.000 0.957 242 F CB 1.528 40.574 39.000 0.077 0.000 1.278 242 F HN 0.242 nan 8.300 nan 0.000 0.484 243 R N 0.335 121.023 120.500 0.315 0.000 2.750 243 R HA 0.730 6.857 4.340 2.977 0.000 0.281 243 R C -1.399 175.030 176.300 0.216 0.000 0.972 243 R CA -1.176 55.053 56.100 0.215 0.000 0.912 243 R CB 1.745 32.152 30.300 0.178 0.000 1.187 243 R HN 0.601 nan 8.270 nan 0.000 0.464 244 R N 1.039 121.626 120.500 0.145 0.000 2.438 244 R HA 0.349 6.476 4.340 2.977 0.000 0.287 244 R C 0.101 176.473 176.300 0.120 0.000 1.077 244 R CA 0.235 56.396 56.100 0.101 0.000 1.034 244 R CB 1.287 31.620 30.300 0.055 0.000 0.993 244 R HN 0.850 nan 8.270 nan 0.000 0.459 245 A N 1.678 124.565 122.820 0.113 0.000 2.605 245 A HA 0.485 6.592 4.320 2.977 0.000 0.292 245 A C 0.094 177.731 177.584 0.088 0.000 1.055 245 A CA 0.125 52.259 52.037 0.161 0.000 0.969 245 A CB 0.588 19.823 19.000 0.391 0.000 1.236 245 A HN 0.832 nan 8.150 nan 0.000 0.534 246 G N -1.027 107.785 108.800 0.020 0.000 2.322 246 G HA2 0.478 6.224 3.960 2.977 0.000 0.289 246 G HA3 0.478 6.224 3.960 2.977 0.000 0.289 246 G C -1.582 173.277 174.900 -0.068 0.000 1.687 246 G CA -0.103 44.988 45.100 -0.016 0.000 0.944 246 G HN 0.802 nan 8.290 nan 0.000 0.718 247 V N 0.460 120.334 119.914 -0.068 0.000 2.925 247 V HA 0.760 6.667 4.120 2.977 0.000 0.311 247 V C -0.310 175.736 176.094 -0.079 0.000 1.104 247 V CA -0.861 61.383 62.300 -0.093 0.000 0.954 247 V CB 2.254 34.040 31.823 -0.062 0.000 1.022 247 V HN 0.969 nan 8.190 nan 0.000 0.427 248 V N 4.960 124.816 119.914 -0.096 0.000 2.376 248 V HA 0.439 6.345 4.120 2.977 0.000 0.287 248 V C -0.203 175.854 176.094 -0.061 0.000 1.015 248 V CA -0.434 61.818 62.300 -0.080 0.000 0.834 248 V CB 1.407 33.169 31.823 -0.102 0.000 1.001 248 V HN 0.636 nan 8.190 nan 0.000 0.428 249 L N 8.048 129.258 121.223 -0.021 0.000 2.367 249 L HA 0.396 6.522 4.340 2.977 0.000 0.275 249 L C -1.554 175.315 176.870 -0.001 0.000 1.129 249 L CA -1.274 53.580 54.840 0.023 0.000 0.839 249 L CB 0.864 42.969 42.059 0.078 0.000 1.133 249 L HN 0.442 nan 8.230 nan 0.000 0.453 250 P HA 0.238 nan 4.420 nan 0.000 0.276 250 P C -0.952 176.339 177.300 -0.014 0.000 1.252 250 P CA -0.375 62.707 63.100 -0.031 0.000 0.802 250 P CB 1.584 33.253 31.700 -0.051 0.000 1.035 251 S N -1.758 113.917 115.700 -0.042 0.000 2.685 251 S HA 0.738 6.994 4.470 2.977 0.000 0.282 251 S C 0.377 174.924 174.600 -0.088 0.000 1.159 251 S CA 0.029 58.203 58.200 -0.043 0.000 0.833 251 S CB 1.129 64.313 63.200 -0.027 0.000 1.151 251 S HN 0.934 nan 8.310 nan 0.000 0.485 252 G N 1.713 110.459 108.800 -0.090 0.000 2.556 252 G HA2 -0.258 5.489 3.960 2.977 0.000 0.283 252 G HA3 -0.258 5.489 3.960 2.977 0.000 0.283 252 G C 0.135 174.853 174.900 -0.305 0.000 1.177 252 G CA 0.359 45.384 45.100 -0.125 0.000 0.978 252 G HN 0.860 nan 8.290 nan 0.000 0.554 253 K N -0.087 120.129 120.400 -0.305 0.000 2.358 253 K HA 0.379 6.486 4.320 2.977 0.000 0.197 253 K C 0.690 177.108 176.600 -0.304 0.000 1.025 253 K CA 0.031 56.010 56.287 -0.514 0.000 1.104 253 K CB 1.117 33.534 32.500 -0.138 0.000 0.855 253 K HN 0.291 nan 8.250 nan 0.000 0.531 254 V N 3.071 122.872 119.914 -0.187 0.000 2.529 254 V HA -0.042 5.865 4.120 2.977 0.000 0.292 254 V C 1.092 177.155 176.094 -0.052 0.000 1.028 254 V CA 0.222 62.476 62.300 -0.077 0.000 1.074 254 V CB 0.712 32.486 31.823 -0.081 0.000 0.958 254 V HN 0.297 nan 8.190 nan 0.000 0.481 255 N N 3.329 122.048 118.700 0.032 0.000 2.409 255 N HA 0.043 6.569 4.740 2.977 0.000 0.174 255 N C 0.487 175.920 175.510 -0.128 0.000 1.037 255 N CA 0.357 53.460 53.050 0.088 0.000 0.898 255 N CB 0.151 38.787 38.487 0.249 0.000 1.010 255 N HN 0.673 nan 8.380 nan 0.000 0.445 256 N N -0.084 118.458 118.700 -0.262 0.000 2.518 256 N HA 0.182 6.708 4.740 2.977 0.000 0.283 256 N C -0.649 174.700 175.510 -0.268 0.000 1.119 256 N CA 0.126 52.910 53.050 -0.443 0.000 0.983 256 N CB 1.122 39.353 38.487 -0.427 0.000 1.139 256 N HN -0.142 nan 8.380 nan 0.000 0.465 257 T N 1.205 115.600 114.554 -0.265 0.000 2.856 257 T HA 0.279 6.415 4.350 2.977 0.000 0.292 257 T C -0.187 174.389 174.700 -0.207 0.000 0.980 257 T CA -0.344 61.653 62.100 -0.170 0.000 1.091 257 T CB 0.678 69.477 68.868 -0.115 0.000 0.936 257 T HN 0.279 nan 8.240 nan 0.000 0.503 258 S N 2.247 117.829 115.700 -0.196 0.000 2.437 258 S HA 0.583 6.839 4.470 2.977 0.000 0.305 258 S C -0.320 174.100 174.600 -0.301 0.000 1.109 258 S CA -0.769 57.290 58.200 -0.235 0.000 1.099 258 S CB 1.039 64.131 63.200 -0.180 0.000 1.004 258 S HN 0.486 nan 8.310 nan 0.000 0.475 259 V N 3.949 123.558 119.914 -0.508 0.000 2.555 259 V HA 0.524 6.430 4.120 2.977 0.000 0.302 259 V C -0.520 175.289 176.094 -0.474 0.000 1.038 259 V CA -0.899 61.061 62.300 -0.567 0.000 0.887 259 V CB 1.577 32.832 31.823 -0.946 0.000 0.991 259 V HN 0.756 nan 8.190 nan 0.000 0.434 260 L N 6.838 127.896 121.223 -0.275 0.000 2.287 260 L HA 0.822 6.948 4.340 2.977 0.000 0.287 260 L C -0.278 176.481 176.870 -0.184 0.000 1.022 260 L CA -0.008 54.699 54.840 -0.221 0.000 0.814 260 L CB 1.472 43.425 42.059 -0.177 0.000 1.217 260 L HN 0.636 nan 8.230 nan 0.000 0.420 261 V N 1.395 121.192 119.914 -0.195 0.000 2.919 261 V HA 0.680 6.586 4.120 2.977 0.000 0.316 261 V C -0.794 175.162 176.094 -0.230 0.000 1.077 261 V CA -0.706 61.563 62.300 -0.051 0.000 0.977 261 V CB 1.786 33.673 31.823 0.107 0.000 1.039 261 V HN 0.624 nan 8.190 nan 0.000 0.441 262 F N 0.793 120.904 119.950 0.268 0.000 2.551 262 F HA 0.592 6.908 4.527 2.982 0.000 0.316 262 F C 0.292 176.276 175.800 0.307 0.000 1.089 262 F CA -0.838 57.318 58.000 0.260 0.000 0.915 262 F CB 2.096 41.181 39.000 0.141 0.000 1.186 262 F HN 0.679 nan 8.300 nan 0.000 0.456 263 K N 2.219 122.850 120.400 0.384 0.000 2.489 263 K HA 0.150 6.256 4.320 2.977 0.000 0.278 263 K C -0.716 175.900 176.600 0.027 0.000 1.000 263 K CA -0.257 56.016 56.287 -0.024 0.000 1.012 263 K CB 0.288 32.681 32.500 -0.178 0.000 0.903 263 K HN 0.738 nan 8.250 nan 0.000 0.485 264 C N 6.472 125.761 119.300 -0.018 0.000 2.662 264 C HA 0.138 6.385 4.460 2.977 0.000 0.420 264 C C -1.626 173.353 174.990 -0.017 0.000 1.314 264 C CA -1.024 58.003 59.018 0.014 0.000 1.963 264 C CB -0.623 27.128 27.740 0.019 0.000 2.686 264 C HN 0.905 nan 8.230 nan 0.000 0.609 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 265 P CB 0.000 31.695 31.700 -0.009 0.000 0.726