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 3fpf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLE 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 0.000 174.429 174.600 -0.285 0.000 1.055 2 S CA 0.000 58.038 58.200 -0.269 0.000 1.107 2 S CB 0.000 62.882 63.200 -0.531 0.000 0.593 3 C N 0.967 120.005 119.300 -0.437 0.000 3.117 3 C HA 0.504 4.963 4.460 -0.001 0.000 0.278 3 C C -0.946 173.879 174.990 -0.274 0.000 2.067 3 C CA -0.866 57.972 59.018 -0.301 0.000 1.202 3 C CB -2.406 25.186 27.740 -0.245 0.000 2.170 3 C HN 0.643 nan 8.230 nan 0.000 0.600 4 Y N 2.056 122.367 120.300 0.018 0.000 2.425 4 Y HA 0.334 4.883 4.550 -0.001 0.000 0.331 4 Y C 2.003 177.919 175.900 0.026 0.000 1.157 4 Y CA 0.136 58.278 58.100 0.070 0.000 1.372 4 Y CB 0.569 39.180 38.460 0.251 0.000 1.253 4 Y HN 0.582 nan 8.280 nan 0.000 0.536 5 I N -0.632 119.913 120.570 -0.042 0.000 2.335 5 I HA -0.295 3.874 4.170 -0.001 0.000 0.251 5 I C 1.021 177.074 176.117 -0.106 0.000 1.129 5 I CA 1.478 62.682 61.300 -0.159 0.000 1.402 5 I CB -0.539 37.270 38.000 -0.318 0.000 1.069 5 I HN 0.522 nan 8.210 nan 0.000 0.424 6 Y N 0.112 120.544 120.300 0.220 0.000 2.421 6 Y HA -0.156 4.393 4.550 -0.001 0.000 0.292 6 Y C 2.442 178.454 175.900 0.186 0.000 1.136 6 Y CA 1.086 59.279 58.100 0.156 0.000 1.255 6 Y CB -0.944 37.578 38.460 0.103 0.000 0.991 6 Y HN 0.384 nan 8.280 nan 0.000 0.552 7 W N 2.115 123.548 121.300 0.221 0.000 2.332 7 W HA -0.251 4.408 4.660 -0.002 0.000 0.321 7 W C 1.065 177.643 176.519 0.098 0.000 1.219 7 W CA 2.309 59.751 57.345 0.162 0.000 1.277 7 W CB -0.486 29.077 29.460 0.172 0.000 1.161 7 W HN 0.142 nan 8.180 nan 0.000 0.476 8 D N 0.153 120.786 120.400 0.388 0.000 2.144 8 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 8 D C 2.119 178.470 176.300 0.084 0.000 0.984 8 D CA 1.652 55.789 54.000 0.228 0.000 0.834 8 D CB -0.361 40.557 40.800 0.197 0.000 0.955 8 D HN 0.248 nan 8.370 nan 0.000 0.465 9 K N 0.188 120.640 120.400 0.086 0.000 2.063 9 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 9 K C 2.273 178.876 176.600 0.005 0.000 1.048 9 K CA 0.750 57.069 56.287 0.053 0.000 0.928 9 K CB -0.095 32.461 32.500 0.093 0.000 0.713 9 K HN 0.186 nan 8.250 nan 0.000 0.442 10 I N 1.158 121.715 120.570 -0.022 0.000 2.252 10 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 10 I C 2.156 178.186 176.117 -0.146 0.000 1.102 10 I CA 1.029 62.266 61.300 -0.105 0.000 1.385 10 I CB -0.129 37.772 38.000 -0.166 0.000 1.064 10 I HN 0.030 nan 8.210 nan 0.000 0.414 11 K N 0.670 120.963 120.400 -0.178 0.000 2.063 11 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 11 K C 2.164 178.729 176.600 -0.058 0.000 1.048 11 K CA 1.238 57.440 56.287 -0.140 0.000 0.928 11 K CB -0.442 31.988 32.500 -0.116 0.000 0.713 11 K HN 0.232 nan 8.250 nan 0.000 0.442 12 R N 0.661 121.142 120.500 -0.032 0.000 2.066 12 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 12 R C 2.514 178.793 176.300 -0.035 0.000 1.131 12 R CA 0.904 56.995 56.100 -0.016 0.000 0.955 12 R CB -0.813 29.488 30.300 0.001 0.000 0.851 12 R HN 0.257 nan 8.270 nan 0.000 0.432 13 I N 0.878 121.415 120.570 -0.055 0.000 2.163 13 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 13 I C 2.562 178.623 176.117 -0.093 0.000 1.085 13 I CA 1.579 62.827 61.300 -0.086 0.000 1.347 13 I CB -0.531 37.403 38.000 -0.110 0.000 1.044 13 I HN 0.111 nan 8.210 nan 0.000 0.408 14 A N 0.759 123.525 122.820 -0.090 0.000 1.940 14 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 14 A C 2.480 180.053 177.584 -0.018 0.000 1.176 14 A CA 2.369 54.363 52.037 -0.072 0.000 0.631 14 A CB -0.930 18.018 19.000 -0.086 0.000 0.814 14 A HN 0.568 nan 8.150 nan 0.000 0.446 15 S N -0.486 115.208 115.700 -0.010 0.000 2.419 15 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 15 S C 1.788 176.394 174.600 0.009 0.000 1.016 15 S CA 1.211 59.420 58.200 0.015 0.000 0.974 15 S CB -0.358 62.850 63.200 0.014 0.000 0.786 15 S HN 0.626 nan 8.310 nan 0.000 0.492 16 R N 0.105 120.597 120.500 -0.012 0.000 2.300 16 R HA 0.386 4.725 4.340 -0.001 0.000 0.199 16 R C 1.435 177.729 176.300 -0.011 0.000 0.920 16 R CA 0.214 56.305 56.100 -0.016 0.000 1.046 16 R CB -0.129 30.152 30.300 -0.031 0.000 0.984 16 R HN 0.434 nan 8.270 nan 0.000 0.493 17 L N -0.375 120.851 121.223 0.006 0.000 2.513 17 L HA 0.057 4.396 4.340 -0.001 0.000 0.222 17 L C 2.128 179.048 176.870 0.083 0.000 1.096 17 L CA 0.252 55.149 54.840 0.094 0.000 0.857 17 L CB -0.013 42.140 42.059 0.157 0.000 1.026 17 L HN 0.037 nan 8.230 nan 0.000 0.469 18 E N 1.558 121.794 120.200 0.061 0.000 2.097 18 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 18 E C 2.028 178.643 176.600 0.025 0.000 1.000 18 E CA 1.758 58.204 56.400 0.078 0.000 0.804 18 E CB -0.352 29.411 29.700 0.105 0.000 0.740 18 E HN 0.301 nan 8.360 nan 0.000 0.454 19 G N -0.677 108.122 108.800 -0.002 0.000 2.848 19 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.208 19 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.208 19 G C 1.095 175.948 174.900 -0.078 0.000 1.152 19 G CA 0.529 45.620 45.100 -0.015 0.000 0.789 19 G HN 0.285 nan 8.290 nan 0.000 0.531 20 M N -0.207 119.261 119.600 -0.221 0.000 2.333 20 M HA 0.220 4.699 4.480 -0.001 0.000 0.257 20 M C 0.510 176.336 176.300 -0.790 0.000 1.078 20 M CA -0.510 54.493 55.300 -0.494 0.000 1.005 20 M CB 0.243 32.417 32.600 -0.711 0.000 1.444 20 M HN -0.067 nan 8.290 nan 0.000 0.496 21 N N 0.811 119.238 118.700 -0.454 0.000 2.356 21 N HA -0.124 4.615 4.740 -0.001 0.000 0.252 21 N C -0.173 175.234 175.510 -0.171 0.000 1.241 21 N CA 1.152 54.010 53.050 -0.321 0.000 0.861 21 N CB 0.133 38.545 38.487 -0.125 0.000 1.075 21 N HN 0.289 nan 8.380 nan 0.000 0.461 22 Y N -0.200 120.027 120.300 -0.121 0.000 4.929 22 Y HA -0.285 4.264 4.550 -0.001 0.000 0.253 22 Y C 0.400 175.912 175.900 -0.647 0.000 0.946 22 Y CA 1.124 59.038 58.100 -0.310 0.000 1.905 22 Y CB -1.816 36.421 38.460 -0.372 0.000 1.400 22 Y HN 0.717 nan 8.280 nan 0.000 0.531 23 H N -2.553 116.517 119.070 0.000 0.000 2.904 23 H HA 0.270 4.825 4.556 -0.001 0.000 0.242 23 H C 0.868 176.158 175.328 -0.063 0.000 1.193 23 H CA -0.583 55.452 56.048 -0.022 0.000 0.946 23 H CB -0.581 29.156 29.762 -0.042 0.000 2.135 23 H HN 0.271 nan 8.280 nan 0.000 0.652 24 F N 1.991 121.996 119.950 0.091 0.000 2.333 24 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 24 F C 2.184 178.006 175.800 0.038 0.000 1.083 24 F CA 1.371 59.412 58.000 0.070 0.000 1.395 24 F CB 0.137 39.160 39.000 0.039 0.000 1.056 24 F HN 0.247 nan 8.300 nan 0.000 0.529 25 D N -0.049 120.476 120.400 0.207 0.000 2.350 25 D HA -0.173 4.467 4.640 -0.001 0.000 0.216 25 D C 1.229 177.586 176.300 0.094 0.000 0.968 25 D CA 0.912 54.985 54.000 0.122 0.000 0.894 25 D CB -0.825 40.034 40.800 0.099 0.000 0.909 25 D HN 0.356 nan 8.370 nan 0.000 0.520 26 E N -0.637 119.625 120.200 0.104 0.000 2.489 26 E HA 0.116 4.466 4.350 -0.001 0.000 0.193 26 E C 0.496 177.128 176.600 0.053 0.000 1.057 26 E CA -0.285 56.154 56.400 0.066 0.000 0.866 26 E CB 0.040 29.771 29.700 0.052 0.000 0.916 26 E HN 0.360 nan 8.360 nan 0.000 0.500 27 M N 1.206 120.851 119.600 0.076 0.000 2.252 27 M HA -0.030 4.450 4.480 -0.001 0.000 0.329 27 M C 0.140 176.466 176.300 0.042 0.000 1.101 27 M CA 0.419 55.765 55.300 0.077 0.000 1.117 27 M CB 0.262 32.929 32.600 0.113 0.000 1.563 27 M HN -0.146 nan 8.290 nan 0.000 0.445 28 D N 1.053 121.478 120.400 0.042 0.000 2.316 28 D HA 0.112 4.751 4.640 -0.001 0.000 0.245 28 D C 0.709 177.018 176.300 0.015 0.000 1.171 28 D CA -0.043 53.970 54.000 0.022 0.000 0.856 28 D CB 1.070 41.882 40.800 0.021 0.000 1.090 28 D HN 0.528 nan 8.370 nan 0.000 0.476 29 T N 1.543 116.091 114.554 -0.009 0.000 2.652 29 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 29 T C 1.919 176.588 174.700 -0.052 0.000 1.039 29 T CA 1.554 63.630 62.100 -0.039 0.000 1.153 29 T CB -0.258 68.584 68.868 -0.044 0.000 0.863 29 T HN 0.451 nan 8.240 nan 0.000 0.428 30 S N 0.209 115.883 115.700 -0.043 0.000 2.368 30 S HA -0.063 4.406 4.470 -0.001 0.000 0.225 30 S C 2.332 176.915 174.600 -0.028 0.000 1.030 30 S CA 1.793 59.962 58.200 -0.051 0.000 0.999 30 S CB -0.840 62.339 63.200 -0.034 0.000 0.844 30 S HN 0.602 nan 8.310 nan 0.000 0.459 31 G N 0.472 109.272 108.800 -0.001 0.000 2.448 31 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.219 31 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.219 31 G C 1.293 176.222 174.900 0.049 0.000 1.127 31 G CA 1.154 46.266 45.100 0.021 0.000 0.766 31 G HN 0.846 nan 8.290 nan 0.000 0.552 32 V N -2.441 117.520 119.914 0.078 0.000 3.647 32 V HA 0.263 4.383 4.120 -0.001 0.000 0.279 32 V C 2.229 178.430 176.094 0.177 0.000 1.314 32 V CA 0.172 62.581 62.300 0.182 0.000 1.125 32 V CB 0.109 32.144 31.823 0.352 0.000 0.907 32 V HN 0.076 nan 8.190 nan 0.000 0.434 33 M N 1.205 120.827 119.600 0.037 0.000 2.108 33 M HA -0.009 4.470 4.480 -0.001 0.000 0.261 33 M C 0.112 176.425 176.300 0.022 0.000 1.066 33 M CA 1.773 57.051 55.300 -0.037 0.000 1.107 33 M CB -2.563 29.930 32.600 -0.179 0.000 1.356 33 M HN 0.346 nan 8.290 nan 0.000 0.406 34 P HA -0.110 nan 4.420 nan 0.000 0.218 34 P C 1.951 179.272 177.300 0.034 0.000 1.148 34 P CA 1.089 64.207 63.100 0.030 0.000 0.822 34 P CB -0.199 31.513 31.700 0.021 0.000 0.784 35 L N -1.631 119.619 121.223 0.044 0.000 2.046 35 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 35 L C 2.338 179.211 176.870 0.005 0.000 1.077 35 L CA 0.980 55.786 54.840 -0.056 0.000 0.747 35 L CB -0.960 40.960 42.059 -0.231 0.000 0.896 35 L HN -0.010 nan 8.230 nan 0.000 0.432 36 L N -0.114 121.254 121.223 0.242 0.000 2.042 36 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 36 L C 2.013 178.977 176.870 0.156 0.000 1.076 36 L CA 1.893 56.919 54.840 0.310 0.000 0.749 36 L CB -0.684 41.567 42.059 0.321 0.000 0.893 36 L HN 0.216 nan 8.230 nan 0.000 0.432 37 D N -0.362 120.103 120.400 0.109 0.000 2.123 37 D HA -0.190 4.449 4.640 -0.001 0.000 0.196 37 D C 2.111 178.436 176.300 0.042 0.000 0.992 37 D CA 1.371 55.424 54.000 0.088 0.000 0.833 37 D CB -0.006 40.840 40.800 0.078 0.000 0.954 37 D HN 0.530 nan 8.370 nan 0.000 0.455 38 E N 0.022 120.232 120.200 0.017 0.000 2.051 38 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 38 E C 2.366 178.949 176.600 -0.028 0.000 0.991 38 E CA 0.562 56.957 56.400 -0.008 0.000 0.799 38 E CB -0.036 29.642 29.700 -0.036 0.000 0.748 38 E HN 0.327 nan 8.360 nan 0.000 0.449 39 I N 1.220 121.765 120.570 -0.041 0.000 2.202 39 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 39 I C 2.260 178.315 176.117 -0.105 0.000 1.091 39 I CA 1.164 62.425 61.300 -0.065 0.000 1.368 39 I CB -0.199 37.779 38.000 -0.037 0.000 1.058 39 I HN 0.052 nan 8.210 nan 0.000 0.410 40 E N 0.511 120.641 120.200 -0.116 0.000 2.204 40 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 40 E C 2.012 178.427 176.600 -0.308 0.000 0.990 40 E CA 0.740 56.924 56.400 -0.360 0.000 0.821 40 E CB -0.076 29.426 29.700 -0.329 0.000 0.750 40 E HN 0.473 nan 8.360 nan 0.000 0.477 41 E N 0.486 120.633 120.200 -0.088 0.000 2.118 41 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 41 E C 2.096 178.693 176.600 -0.005 0.000 0.992 41 E CA 0.931 57.330 56.400 -0.001 0.000 0.804 41 E CB -0.039 29.684 29.700 0.039 0.000 0.741 41 E HN 0.343 nan 8.360 nan 0.000 0.458 42 I N 0.589 121.133 120.570 -0.044 0.000 2.235 42 I HA -0.171 3.998 4.170 -0.001 0.000 0.241 42 I C 2.623 178.659 176.117 -0.135 0.000 1.085 42 I CA 0.743 62.000 61.300 -0.071 0.000 1.378 42 I CB -0.385 37.589 38.000 -0.044 0.000 1.076 42 I HN -0.008 nan 8.210 nan 0.000 0.415 43 A N 0.439 123.164 122.820 -0.158 0.000 1.927 43 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 43 A C 1.990 179.585 177.584 0.019 0.000 1.185 43 A CA 2.008 53.966 52.037 -0.132 0.000 0.639 43 A CB -1.346 17.534 19.000 -0.200 0.000 0.820 43 A HN 0.584 nan 8.150 nan 0.000 0.451 44 H N -1.609 117.448 119.070 -0.022 0.000 2.539 44 H HA 0.057 4.612 4.556 -0.001 0.000 0.267 44 H C -0.137 175.187 175.328 -0.006 0.000 0.982 44 H CA -0.206 55.840 56.048 -0.003 0.000 1.146 44 H CB 0.239 30.016 29.762 0.024 0.000 1.382 44 H HN 0.359 nan 8.280 nan 0.000 0.577 45 D N 1.426 121.868 120.400 0.070 0.000 2.349 45 D HA -0.065 4.575 4.640 -0.001 0.000 0.266 45 D C 1.204 177.516 176.300 0.019 0.000 1.293 45 D CA 0.033 54.051 54.000 0.029 0.000 0.926 45 D CB 0.749 41.522 40.800 -0.046 0.000 1.090 45 D HN 0.324 nan 8.370 nan 0.000 0.502 46 S N 1.433 117.161 115.700 0.047 0.000 2.515 46 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 46 S C 1.722 176.347 174.600 0.041 0.000 0.987 46 S CA 1.077 59.304 58.200 0.045 0.000 0.936 46 S CB -0.422 62.799 63.200 0.035 0.000 0.766 46 S HN 0.534 nan 8.310 nan 0.000 0.528 47 T N -0.026 114.557 114.554 0.049 0.000 3.085 47 T HA 0.274 4.623 4.350 -0.001 0.000 0.263 47 T C 0.643 175.377 174.700 0.056 0.000 1.127 47 T CA -0.087 62.054 62.100 0.068 0.000 1.103 47 T CB -0.773 68.163 68.868 0.113 0.000 0.921 47 T HN 0.493 nan 8.240 nan 0.000 0.510 48 I N 4.555 125.117 120.570 -0.013 0.000 2.308 48 I HA 0.187 4.356 4.170 -0.001 0.000 0.293 48 I C 0.492 176.628 176.117 0.032 0.000 1.078 48 I CA -0.875 60.381 61.300 -0.073 0.000 1.292 48 I CB 0.303 38.126 38.000 -0.295 0.000 1.423 48 I HN 0.399 nan 8.210 nan 0.000 0.493 49 D N 5.550 125.982 120.400 0.053 0.000 2.360 49 D HA -0.040 4.599 4.640 -0.001 0.000 0.242 49 D C 0.744 177.186 176.300 0.237 0.000 1.184 49 D CA -0.308 53.764 54.000 0.120 0.000 0.930 49 D CB 1.196 42.036 40.800 0.068 0.000 1.161 49 D HN 0.236 nan 8.370 nan 0.000 0.447 50 F N 0.251 120.179 119.950 -0.036 0.000 2.186 50 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 50 F C 2.452 178.240 175.800 -0.020 0.000 1.090 50 F CA 0.701 58.683 58.000 -0.031 0.000 1.307 50 F CB -0.676 38.314 39.000 -0.017 0.000 1.019 50 F HN 0.380 nan 8.300 nan 0.000 0.489 51 E N -0.136 120.175 120.200 0.185 0.000 2.077 51 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 51 E C 2.386 179.034 176.600 0.079 0.000 0.989 51 E CA 1.347 57.818 56.400 0.118 0.000 0.800 51 E CB -0.475 29.288 29.700 0.104 0.000 0.746 51 E HN 0.255 nan 8.360 nan 0.000 0.452 52 S N 0.883 116.586 115.700 0.004 0.000 2.383 52 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 52 S C 2.081 176.574 174.600 -0.178 0.000 1.026 52 S CA 0.975 59.054 58.200 -0.202 0.000 0.981 52 S CB -0.137 62.817 63.200 -0.409 0.000 0.818 52 S HN 0.389 nan 8.310 nan 0.000 0.472 53 A N 1.824 124.577 122.820 -0.112 0.000 1.877 53 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 53 A C 2.030 179.582 177.584 -0.054 0.000 1.186 53 A CA 1.903 53.868 52.037 -0.120 0.000 0.620 53 A CB -0.559 18.340 19.000 -0.169 0.000 0.822 53 A HN 0.472 nan 8.150 nan 0.000 0.443 54 K N -1.195 119.196 120.400 -0.015 0.000 2.057 54 K HA -0.266 4.053 4.320 -0.001 0.000 0.207 54 K C 1.982 178.624 176.600 0.069 0.000 1.049 54 K CA 1.859 58.154 56.287 0.014 0.000 0.931 54 K CB -0.361 32.161 32.500 0.036 0.000 0.714 54 K HN 0.715 nan 8.250 nan 0.000 0.440 55 H N 0.293 119.382 119.070 0.030 0.000 2.319 55 H HA -0.138 4.417 4.556 -0.002 0.000 0.297 55 H C 1.827 177.249 175.328 0.156 0.000 1.097 55 H CA 2.519 58.626 56.048 0.099 0.000 1.285 55 H CB -0.045 29.806 29.762 0.148 0.000 1.368 55 H HN 0.208 nan 8.280 nan 0.000 0.495 56 I N -0.190 120.532 120.570 0.253 0.000 2.233 56 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 56 I C 2.119 178.297 176.117 0.101 0.000 1.093 56 I CA 1.001 62.475 61.300 0.291 0.000 1.380 56 I CB -0.098 38.046 38.000 0.240 0.000 1.067 56 I HN 0.277 nan 8.210 nan 0.000 0.413 57 L N -0.043 121.186 121.223 0.011 0.000 2.313 57 L HA -0.102 4.237 4.340 -0.001 0.000 0.214 57 L C 1.377 178.221 176.870 -0.044 0.000 1.119 57 L CA 0.740 55.547 54.840 -0.054 0.000 0.809 57 L CB -0.452 41.553 42.059 -0.090 0.000 0.933 57 L HN 0.221 nan 8.230 nan 0.000 0.449 58 D N -0.924 119.464 120.400 -0.020 0.000 2.354 58 D HA -0.046 4.593 4.640 -0.001 0.000 0.209 58 D C 0.672 176.968 176.300 -0.006 0.000 1.015 58 D CA 0.357 54.346 54.000 -0.019 0.000 0.867 58 D CB 0.011 40.802 40.800 -0.015 0.000 0.933 58 D HN 0.122 nan 8.370 nan 0.000 0.520 59 D N 0.460 120.872 120.400 0.020 0.000 2.487 59 D HA 0.018 4.657 4.640 -0.001 0.000 0.243 59 D C 1.227 177.578 176.300 0.086 0.000 1.154 59 D CA 0.003 54.049 54.000 0.076 0.000 0.876 59 D CB 1.348 42.308 40.800 0.268 0.000 1.161 59 D HN 0.016 nan 8.370 nan 0.000 0.478 60 A N 4.712 127.574 122.820 0.071 0.000 1.948 60 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 60 A C 1.812 179.448 177.584 0.085 0.000 1.177 60 A CA 1.460 53.532 52.037 0.059 0.000 0.636 60 A CB -0.332 18.696 19.000 0.047 0.000 0.815 60 A HN 0.772 nan 8.150 nan 0.000 0.449 61 E N -1.724 118.575 120.200 0.164 0.000 2.409 61 E HA -0.099 4.250 4.350 -0.001 0.000 0.198 61 E C 1.440 178.093 176.600 0.089 0.000 1.024 61 E CA 0.919 57.441 56.400 0.204 0.000 0.861 61 E CB -0.071 29.863 29.700 0.391 0.000 0.788 61 E HN 0.594 nan 8.360 nan 0.000 0.521 62 M N 0.308 119.901 119.600 -0.011 0.000 2.428 62 M HA 0.108 4.588 4.480 -0.001 0.000 0.239 62 M C 1.231 177.462 176.300 -0.115 0.000 1.121 62 M CA 0.494 55.664 55.300 -0.217 0.000 1.019 62 M CB 0.106 32.515 32.600 -0.317 0.000 1.485 62 M HN -0.122 nan 8.290 nan 0.000 0.484 63 N N -0.636 118.044 118.700 -0.032 0.000 2.120 63 N HA -0.248 4.492 4.740 -0.001 0.000 0.188 63 N C 1.823 177.325 175.510 -0.014 0.000 1.024 63 N CA 1.844 54.880 53.050 -0.025 0.000 0.852 63 N CB -0.127 38.365 38.487 0.008 0.000 1.003 63 N HN 0.552 nan 8.380 nan 0.000 0.424 64 H N -0.661 118.370 119.070 -0.064 0.000 2.389 64 H HA 0.190 4.745 4.556 -0.001 0.000 0.299 64 H C 1.808 177.089 175.328 -0.079 0.000 1.081 64 H CA 1.651 57.665 56.048 -0.055 0.000 1.345 64 H CB -0.326 29.419 29.762 -0.028 0.000 1.393 64 H HN 0.324 nan 8.280 nan 0.000 0.520 65 A N 0.470 123.232 122.820 -0.098 0.000 1.873 65 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 65 A C 2.333 179.790 177.584 -0.212 0.000 1.186 65 A CA 1.469 53.402 52.037 -0.173 0.000 0.616 65 A CB -0.929 17.959 19.000 -0.187 0.000 0.823 65 A HN 0.455 nan 8.150 nan 0.000 0.442 66 L N 0.965 122.070 121.223 -0.197 0.000 2.042 66 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 66 L C 2.817 179.559 176.870 -0.215 0.000 1.076 66 L CA 2.803 57.524 54.840 -0.197 0.000 0.749 66 L CB -0.715 41.241 42.059 -0.172 0.000 0.893 66 L HN 0.543 nan 8.230 nan 0.000 0.432 67 S N -1.163 114.403 115.700 -0.224 0.000 2.382 67 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 67 S C 2.075 176.507 174.600 -0.280 0.000 1.027 67 S CA 1.536 59.591 58.200 -0.241 0.000 0.991 67 S CB -0.962 62.105 63.200 -0.222 0.000 0.823 67 S HN 0.495 nan 8.310 nan 0.000 0.469 68 L N 0.553 121.590 121.223 -0.310 0.000 2.056 68 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 68 L C 2.674 179.375 176.870 -0.282 0.000 1.078 68 L CA 1.347 56.048 54.840 -0.230 0.000 0.749 68 L CB -0.517 41.446 42.059 -0.160 0.000 0.901 68 L HN 0.315 nan 8.230 nan 0.000 0.433 69 I N -0.637 119.800 120.570 -0.222 0.000 2.252 69 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 69 I C 2.733 178.775 176.117 -0.126 0.000 1.102 69 I CA 1.178 62.378 61.300 -0.167 0.000 1.385 69 I CB -0.242 37.660 38.000 -0.164 0.000 1.064 69 I HN 0.181 nan 8.210 nan 0.000 0.414 70 R N 0.657 121.045 120.500 -0.187 0.000 2.081 70 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 70 R C 2.306 178.518 176.300 -0.146 0.000 1.131 70 R CA 1.394 57.403 56.100 -0.151 0.000 0.960 70 R CB -0.284 29.877 30.300 -0.232 0.000 0.856 70 R HN 0.180 nan 8.270 nan 0.000 0.436 71 K N 0.447 120.658 120.400 -0.316 0.000 2.057 71 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 71 K C 1.787 178.006 176.600 -0.635 0.000 1.049 71 K CA 1.413 57.435 56.287 -0.442 0.000 0.931 71 K CB -0.295 31.894 32.500 -0.518 0.000 0.714 71 K HN 0.061 nan 8.250 nan 0.000 0.440 72 F N 0.203 119.518 119.950 -1.058 0.000 2.095 72 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 72 F C 2.086 177.763 175.800 -0.205 0.000 1.104 72 F CA 1.797 59.349 58.000 -0.746 0.000 1.232 72 F CB -0.641 38.065 39.000 -0.490 0.000 0.987 72 F HN 0.194 nan 8.300 nan 0.000 0.475 73 Y N 0.059 120.270 120.300 -0.149 0.000 2.145 73 Y HA -0.188 4.362 4.550 -0.002 0.000 0.286 73 Y C 2.434 178.267 175.900 -0.110 0.000 1.145 73 Y CA 2.043 60.084 58.100 -0.098 0.000 1.148 73 Y CB -1.005 37.459 38.460 0.007 0.000 0.981 73 Y HN -0.011 nan 8.280 nan 0.000 0.507 74 V N 0.868 120.736 119.914 -0.075 0.000 2.427 74 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 74 V C 1.592 177.594 176.094 -0.154 0.000 1.051 74 V CA 2.555 64.784 62.300 -0.117 0.000 1.048 74 V CB -0.617 31.278 31.823 0.120 0.000 0.666 74 V HN 0.572 nan 8.190 nan 0.000 0.456 75 N N -0.210 118.392 118.700 -0.163 0.000 2.171 75 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 75 N C 1.560 176.968 175.510 -0.170 0.000 1.021 75 N CA 1.457 54.437 53.050 -0.117 0.000 0.854 75 N CB -0.282 38.184 38.487 -0.035 0.000 0.994 75 N HN 0.424 nan 8.380 nan 0.000 0.426 76 L N 0.779 121.803 121.223 -0.332 0.000 2.046 76 L HA 0.039 4.378 4.340 -0.001 0.000 0.208 76 L C 2.052 178.836 176.870 -0.144 0.000 1.077 76 L CA 1.692 56.343 54.840 -0.315 0.000 0.747 76 L CB -1.190 40.531 42.059 -0.563 0.000 0.896 76 L HN 0.180 nan 8.230 nan 0.000 0.432 77 G N -0.604 108.091 108.800 -0.175 0.000 2.459 77 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.217 77 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.217 77 G C 1.585 176.515 174.900 0.051 0.000 1.183 77 G CA 1.202 46.286 45.100 -0.027 0.000 0.776 77 G HN 0.437 nan 8.290 nan 0.000 0.552 78 M N 0.563 120.151 119.600 -0.020 0.000 2.108 78 M HA 0.049 4.528 4.480 -0.001 0.000 0.261 78 M C 2.299 178.615 176.300 0.026 0.000 1.066 78 M CA 1.997 57.304 55.300 0.013 0.000 1.107 78 M CB -0.353 32.246 32.600 -0.002 0.000 1.356 78 M HN 0.222 nan 8.290 nan 0.000 0.406 79 K N -0.471 119.933 120.400 0.007 0.000 2.057 79 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 79 K C 1.886 178.510 176.600 0.039 0.000 1.050 79 K CA 1.335 57.627 56.287 0.009 0.000 0.935 79 K CB -0.249 32.243 32.500 -0.014 0.000 0.715 79 K HN 0.418 nan 8.250 nan 0.000 0.439 80 L N 0.854 122.124 121.223 0.078 0.000 2.042 80 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 80 L C 2.355 179.388 176.870 0.271 0.000 1.076 80 L CA 1.501 56.448 54.840 0.178 0.000 0.749 80 L CB -0.347 41.834 42.059 0.203 0.000 0.893 80 L HN 0.305 nan 8.230 nan 0.000 0.432 81 E N -0.596 119.736 120.200 0.220 0.000 2.051 81 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 81 E C 2.346 178.911 176.600 -0.059 0.000 0.991 81 E CA 1.147 57.564 56.400 0.028 0.000 0.799 81 E CB -0.048 29.673 29.700 0.034 0.000 0.748 81 E HN 0.366 nan 8.360 nan 0.000 0.449 82 M N 0.686 120.276 119.600 -0.016 0.000 2.080 82 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 82 M C 1.987 178.263 176.300 -0.041 0.000 1.068 82 M CA 1.619 56.898 55.300 -0.034 0.000 1.109 82 M CB -0.920 31.672 32.600 -0.014 0.000 1.342 82 M HN 0.107 nan 8.290 nan 0.000 0.405 83 E N -0.230 119.962 120.200 -0.014 0.000 2.077 83 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 83 E C 2.057 178.636 176.600 -0.035 0.000 0.989 83 E CA 1.292 57.684 56.400 -0.013 0.000 0.800 83 E CB -0.112 29.594 29.700 0.010 0.000 0.746 83 E HN 0.217 nan 8.360 nan 0.000 0.452 84 K N 1.221 121.592 120.400 -0.048 0.000 2.057 84 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 84 K C 1.860 178.348 176.600 -0.185 0.000 1.050 84 K CA 1.346 57.564 56.287 -0.114 0.000 0.935 84 K CB -0.459 31.915 32.500 -0.210 0.000 0.715 84 K HN 0.091 nan 8.250 nan 0.000 0.439 85 A N 0.603 123.300 122.820 -0.206 0.000 1.873 85 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 85 A C 2.239 179.741 177.584 -0.138 0.000 1.193 85 A CA 2.215 54.138 52.037 -0.191 0.000 0.629 85 A CB -0.934 17.970 19.000 -0.160 0.000 0.826 85 A HN 0.499 nan 8.150 nan 0.000 0.447 86 Q N -0.346 119.395 119.800 -0.099 0.000 2.124 86 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 86 Q C 1.958 177.913 176.000 -0.075 0.000 0.977 86 Q CA 2.133 57.891 55.803 -0.076 0.000 0.850 86 Q CB -0.357 28.349 28.738 -0.054 0.000 0.901 86 Q HN 0.773 nan 8.270 nan 0.000 0.429 87 E N -1.147 119.007 120.200 -0.076 0.000 2.077 87 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 87 E C 1.804 178.351 176.600 -0.089 0.000 0.989 87 E CA 1.425 57.784 56.400 -0.068 0.000 0.800 87 E CB 0.093 29.760 29.700 -0.055 0.000 0.746 87 E HN 0.265 nan 8.360 nan 0.000 0.452 88 V N 1.240 121.078 119.914 -0.127 0.000 2.295 88 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 88 V C 2.337 178.352 176.094 -0.132 0.000 1.049 88 V CA 1.649 63.855 62.300 -0.158 0.000 1.024 88 V CB -0.385 31.297 31.823 -0.235 0.000 0.648 88 V HN 0.327 nan 8.190 nan 0.000 0.447 89 I N -0.228 120.271 120.570 -0.119 0.000 2.286 89 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 89 I C 2.335 178.410 176.117 -0.070 0.000 1.115 89 I CA 1.318 62.562 61.300 -0.094 0.000 1.392 89 I CB -0.276 37.673 38.000 -0.084 0.000 1.065 89 I HN 0.315 nan 8.210 nan 0.000 0.418 90 E N 0.146 120.308 120.200 -0.063 0.000 2.478 90 E HA 0.078 4.428 4.350 -0.001 0.000 0.194 90 E C 0.807 177.381 176.600 -0.043 0.000 1.045 90 E CA 0.083 56.455 56.400 -0.047 0.000 0.868 90 E CB 0.185 29.861 29.700 -0.040 0.000 0.885 90 E HN 0.186 nan 8.360 nan 0.000 0.505 91 S N 1.165 116.834 115.700 -0.052 0.000 2.565 91 S HA 0.040 4.509 4.470 -0.001 0.000 0.274 91 S C 0.698 175.279 174.600 -0.032 0.000 1.309 91 S CA -0.594 57.580 58.200 -0.043 0.000 1.043 91 S CB 0.874 64.041 63.200 -0.055 0.000 0.939 91 S HN -0.100 nan 8.310 nan 0.000 0.504 92 D N 2.323 122.710 120.400 -0.020 0.000 2.264 92 D HA 0.030 4.669 4.640 -0.001 0.000 0.208 92 D C 0.080 176.379 176.300 -0.002 0.000 0.966 92 D CA 0.960 54.954 54.000 -0.010 0.000 0.864 92 D CB 0.110 40.906 40.800 -0.006 0.000 0.933 92 D HN 0.398 nan 8.370 nan 0.000 0.499 93 S N 1.110 116.807 115.700 -0.004 0.000 2.060 93 S HA 0.173 4.642 4.470 -0.001 0.000 0.156 93 S C -1.828 172.773 174.600 0.002 0.000 1.690 93 S CA -1.003 57.205 58.200 0.014 0.000 1.238 93 S CB 2.023 65.233 63.200 0.016 0.000 1.150 93 S HN 0.079 nan 8.310 nan 0.000 0.437 94 P HA -0.092 nan 4.420 nan 0.000 0.216 94 P C 0.888 178.102 177.300 -0.142 0.000 1.150 94 P CA 1.021 64.058 63.100 -0.105 0.000 0.837 94 P CB 0.080 31.694 31.700 -0.144 0.000 0.786 95 W N 1.014 122.253 121.300 -0.101 0.000 2.381 95 W HA -0.076 4.583 4.660 -0.002 0.000 0.301 95 W C 2.793 179.218 176.519 -0.157 0.000 1.205 95 W CA 1.266 58.529 57.345 -0.136 0.000 1.285 95 W CB -0.445 28.946 29.460 -0.115 0.000 1.133 95 W HN 0.065 nan 8.180 nan 0.000 0.521 96 E N -0.545 119.726 120.200 0.118 0.000 2.077 96 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 96 E C 1.897 178.476 176.600 -0.034 0.000 0.989 96 E CA 2.067 58.485 56.400 0.029 0.000 0.800 96 E CB -0.232 29.481 29.700 0.023 0.000 0.746 96 E HN 0.060 nan 8.360 nan 0.000 0.452 97 T N 1.538 116.062 114.554 -0.049 0.000 2.684 97 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 97 T C 1.768 176.399 174.700 -0.115 0.000 1.036 97 T CA 1.279 63.334 62.100 -0.074 0.000 1.148 97 T CB -0.317 68.502 68.868 -0.082 0.000 0.863 97 T HN 0.141 nan 8.240 nan 0.000 0.436 98 L N 1.318 122.421 121.223 -0.200 0.000 2.046 98 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 98 L C 2.387 179.068 176.870 -0.315 0.000 1.077 98 L CA 1.704 56.377 54.840 -0.278 0.000 0.747 98 L CB -0.464 41.298 42.059 -0.496 0.000 0.896 98 L HN 0.067 nan 8.230 nan 0.000 0.432 99 R N -0.681 119.560 120.500 -0.432 0.000 2.193 99 R HA -0.087 4.252 4.340 -0.001 0.000 0.229 99 R C 2.175 178.293 176.300 -0.303 0.000 1.110 99 R CA 1.184 56.814 56.100 -0.784 0.000 0.988 99 R CB -0.432 29.601 30.300 -0.446 0.000 0.871 99 R HN 0.660 nan 8.270 nan 0.000 0.458 100 S N -0.157 115.483 115.700 -0.101 0.000 2.562 100 S HA -0.025 4.444 4.470 -0.001 0.000 0.221 100 S C 0.511 175.186 174.600 0.125 0.000 0.975 100 S CA -0.473 57.738 58.200 0.018 0.000 0.918 100 S CB -0.216 62.994 63.200 0.016 0.000 0.772 100 S HN 0.170 nan 8.310 nan 0.000 0.531 101 F N 3.213 123.153 119.950 -0.017 0.000 2.623 101 F HA 0.120 4.646 4.527 -0.002 0.000 0.383 101 F C 1.281 177.149 175.800 0.113 0.000 1.077 101 F CA -1.419 56.614 58.000 0.056 0.000 1.268 101 F CB -0.021 39.027 39.000 0.079 0.000 1.053 101 F HN 0.198 nan 8.300 nan 0.000 0.571 102 Y N 5.425 125.393 120.300 -0.553 0.000 2.151 102 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 102 Y C 1.461 177.043 175.900 -0.531 0.000 1.166 102 Y CA 2.013 59.763 58.100 -0.583 0.000 1.163 102 Y CB -0.481 37.492 38.460 -0.813 0.000 0.974 102 Y HN 0.520 nan 8.280 nan 0.000 0.511 103 F N -1.898 117.623 119.950 -0.714 0.000 2.765 103 F HA 0.053 4.580 4.527 -0.000 0.000 0.302 103 F C 1.883 177.733 175.800 0.082 0.000 1.111 103 F CA -0.415 57.388 58.000 -0.329 0.000 1.359 103 F CB -1.324 37.605 39.000 -0.118 0.000 1.097 103 F HN 0.093 nan 8.300 nan 0.000 0.577 104 Y N 2.549 122.949 120.300 0.167 0.000 2.081 104 Y HA -0.205 4.345 4.550 -0.000 0.000 0.280 104 Y C -0.701 175.344 175.900 0.241 0.000 1.163 104 Y CA 2.085 60.362 58.100 0.294 0.000 1.135 104 Y CB -1.619 36.982 38.460 0.235 0.000 0.970 104 Y HN -0.030 nan 8.280 nan 0.000 0.498 105 P HA -0.137 nan 4.420 nan 0.000 0.218 105 P C 1.117 178.423 177.300 0.010 0.000 1.149 105 P CA 2.023 65.164 63.100 0.069 0.000 0.817 105 P CB -0.086 31.665 31.700 0.084 0.000 0.785 106 R N -1.588 118.935 120.500 0.039 0.000 2.081 106 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 106 R C 2.349 178.613 176.300 -0.060 0.000 1.131 106 R CA 1.383 57.467 56.100 -0.027 0.000 0.960 106 R CB -1.068 29.207 30.300 -0.042 0.000 0.856 106 R HN 0.277 nan 8.270 nan 0.000 0.436 107 Y N 1.295 121.551 120.300 -0.074 0.000 2.181 107 Y HA -0.188 4.361 4.550 -0.001 0.000 0.288 107 Y C 2.311 178.146 175.900 -0.109 0.000 1.146 107 Y CA 1.233 59.282 58.100 -0.085 0.000 1.164 107 Y CB -0.257 38.162 38.460 -0.069 0.000 0.982 107 Y HN -0.014 nan 8.280 nan 0.000 0.515 108 L N -0.532 120.674 121.223 -0.029 0.000 2.042 108 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 108 L C 2.423 179.307 176.870 0.023 0.000 1.076 108 L CA 1.314 56.140 54.840 -0.023 0.000 0.749 108 L CB -0.476 41.536 42.059 -0.078 0.000 0.893 108 L HN 0.226 nan 8.230 nan 0.000 0.432 109 E N 0.022 120.214 120.200 -0.014 0.000 2.046 109 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 109 E C 2.119 178.687 176.600 -0.052 0.000 0.982 109 E CA 0.932 57.314 56.400 -0.029 0.000 0.800 109 E CB -0.322 29.348 29.700 -0.049 0.000 0.756 109 E HN 0.249 nan 8.360 nan 0.000 0.449 110 L N 1.081 122.254 121.223 -0.084 0.000 2.013 110 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 110 L C 2.195 179.017 176.870 -0.081 0.000 1.073 110 L CA 1.525 56.294 54.840 -0.119 0.000 0.753 110 L CB -0.673 41.266 42.059 -0.200 0.000 0.890 110 L HN 0.117 nan 8.230 nan 0.000 0.432 111 L N -0.393 120.822 121.223 -0.013 0.000 2.093 111 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 111 L C 2.578 179.395 176.870 -0.088 0.000 1.085 111 L CA 1.722 56.563 54.840 0.002 0.000 0.755 111 L CB -1.130 41.027 42.059 0.164 0.000 0.904 111 L HN 0.450 nan 8.230 nan 0.000 0.435 112 K N -0.005 120.407 120.400 0.020 0.000 2.032 112 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 112 K C 1.867 178.398 176.600 -0.114 0.000 1.048 112 K CA 1.570 57.868 56.287 0.019 0.000 0.927 112 K CB 0.115 32.652 32.500 0.061 0.000 0.712 112 K HN 0.259 nan 8.250 nan 0.000 0.441 113 N N 1.080 119.709 118.700 -0.119 0.000 2.037 113 N HA -0.206 4.533 4.740 -0.001 0.000 0.196 113 N C 1.540 176.905 175.510 -0.241 0.000 1.034 113 N CA 1.776 54.734 53.050 -0.152 0.000 0.861 113 N CB -0.281 38.124 38.487 -0.136 0.000 1.039 113 N HN 0.366 nan 8.380 nan 0.000 0.427 114 E N 0.192 120.219 120.200 -0.288 0.000 2.107 114 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 114 E C 1.920 177.976 176.600 -0.907 0.000 0.982 114 E CA 0.880 57.033 56.400 -0.410 0.000 0.809 114 E CB -0.074 29.491 29.700 -0.224 0.000 0.756 114 E HN 0.380 nan 8.360 nan 0.000 0.459 115 A N 1.328 123.548 122.820 -1.000 0.000 1.930 115 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 115 A C 2.326 179.483 177.584 -0.710 0.000 1.175 115 A CA 1.555 52.800 52.037 -1.320 0.000 0.627 115 A CB -0.484 17.977 19.000 -0.898 0.000 0.815 115 A HN 0.291 nan 8.150 nan 0.000 0.443 116 A N -0.378 122.192 122.820 -0.415 0.000 1.872 116 A HA 0.036 4.355 4.320 -0.001 0.000 0.214 116 A C 2.114 179.558 177.584 -0.233 0.000 1.187 116 A CA 1.599 53.495 52.037 -0.234 0.000 0.614 116 A CB -0.675 18.236 19.000 -0.148 0.000 0.826 116 A HN 0.703 nan 8.150 nan 0.000 0.442 117 L N 0.121 121.179 121.223 -0.276 0.000 2.012 117 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 117 L C 2.112 178.877 176.870 -0.175 0.000 1.073 117 L CA 2.454 57.174 54.840 -0.200 0.000 0.748 117 L CB -0.813 41.124 42.059 -0.204 0.000 0.891 117 L HN 0.277 nan 8.230 nan 0.000 0.431 118 G N -1.811 106.794 108.800 -0.325 0.000 3.042 118 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.212 118 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.212 118 G C 0.532 175.459 174.900 0.046 0.000 1.166 118 G CA 0.115 45.156 45.100 -0.099 0.000 0.767 118 G HN 0.376 nan 8.290 nan 0.000 0.546 119 R N -0.392 120.055 120.500 -0.087 0.000 3.158 119 R HA -0.192 4.147 4.340 -0.001 0.000 0.244 119 R C -0.693 175.728 176.300 0.203 0.000 0.900 119 R CA -0.377 55.742 56.100 0.032 0.000 0.618 119 R CB -2.629 27.714 30.300 0.071 0.000 1.061 119 R HN 0.117 nan 8.270 nan 0.000 0.471 120 F N 1.119 121.062 119.950 -0.012 0.000 2.538 120 F HA 0.260 4.786 4.527 -0.002 0.000 0.371 120 F C 1.468 177.298 175.800 0.051 0.000 1.087 120 F CA 0.060 58.061 58.000 0.001 0.000 1.250 120 F CB 0.463 39.417 39.000 -0.075 0.000 1.110 120 F HN 0.104 nan 8.300 nan 0.000 0.570 121 R N 1.679 122.324 120.500 0.242 0.000 2.670 121 R HA 0.422 4.761 4.340 -0.001 0.000 0.289 121 R C -0.248 176.132 176.300 0.134 0.000 0.965 121 R CA -1.299 54.900 56.100 0.165 0.000 0.899 121 R CB 2.306 32.676 30.300 0.117 0.000 1.173 121 R HN 0.544 nan 8.270 nan 0.000 0.456 122 R N 0.529 121.102 120.500 0.121 0.000 2.583 122 R HA -0.000 4.339 4.340 -0.001 0.000 0.274 122 R C 0.714 177.051 176.300 0.062 0.000 0.998 122 R CA 1.984 58.138 56.100 0.090 0.000 1.081 122 R CB 0.105 30.445 30.300 0.066 0.000 0.940 122 R HN 0.911 nan 8.270 nan 0.000 0.413 123 G N 2.321 111.151 108.800 0.049 0.000 2.199 123 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 123 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 123 G C -0.058 174.862 174.900 0.033 0.000 0.982 123 G CA 0.330 45.452 45.100 0.036 0.000 0.632 123 G HN 0.657 nan 8.290 nan 0.000 0.529 124 E N 0.247 120.466 120.200 0.032 0.000 2.408 124 E HA 0.426 4.775 4.350 -0.001 0.000 0.259 124 E C 0.525 177.127 176.600 0.004 0.000 1.110 124 E CA -0.211 56.201 56.400 0.021 0.000 0.929 124 E CB 0.456 30.165 29.700 0.015 0.000 0.971 124 E HN 0.359 nan 8.360 nan 0.000 0.438 125 R N 0.669 121.183 120.500 0.023 0.000 2.255 125 R HA 0.491 4.830 4.340 -0.001 0.000 0.326 125 R C -0.841 175.479 176.300 0.034 0.000 0.986 125 R CA -0.406 55.720 56.100 0.043 0.000 0.847 125 R CB 1.570 31.925 30.300 0.092 0.000 1.111 125 R HN 0.402 nan 8.270 nan 0.000 0.452 126 A N 2.855 125.663 122.820 -0.020 0.000 2.350 126 A HA 0.644 4.963 4.320 -0.001 0.000 0.324 126 A C -0.774 176.768 177.584 -0.070 0.000 1.118 126 A CA -0.680 51.311 52.037 -0.076 0.000 0.783 126 A CB 1.487 20.387 19.000 -0.167 0.000 1.236 126 A HN 0.450 nan 8.150 nan 0.000 0.457 127 V N 1.971 121.789 119.914 -0.160 0.000 2.540 127 V HA 0.500 4.620 4.120 -0.001 0.000 0.302 127 V C -1.098 174.923 176.094 -0.122 0.000 1.035 127 V CA -0.323 61.847 62.300 -0.218 0.000 0.873 127 V CB 1.410 32.902 31.823 -0.552 0.000 0.992 127 V HN 0.792 nan 8.190 nan 0.000 0.428 128 F N 5.730 125.576 119.950 -0.173 0.000 2.427 128 F HA 0.651 5.177 4.527 -0.002 0.000 0.348 128 F C -0.246 175.481 175.800 -0.122 0.000 1.125 128 F CA -0.632 57.293 58.000 -0.124 0.000 0.989 128 F CB 1.067 40.024 39.000 -0.072 0.000 1.165 128 F HN 0.355 nan 8.300 nan 0.000 0.442 129 I N 6.083 126.277 120.570 -0.627 0.000 2.304 129 I HA 0.463 4.633 4.170 -0.001 0.000 0.291 129 I C 0.524 176.358 176.117 -0.473 0.000 1.018 129 I CA -0.296 60.751 61.300 -0.421 0.000 1.260 129 I CB 0.903 38.677 38.000 -0.376 0.000 1.390 129 I HN 0.911 nan 8.210 nan 0.000 0.475 130 G N 4.118 112.832 108.800 -0.143 0.000 2.797 130 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.192 130 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.192 130 G C 0.640 175.691 174.900 0.251 0.000 1.101 130 G CA -0.243 44.852 45.100 -0.009 0.000 0.930 130 G HN 0.894 nan 8.290 nan 0.000 0.512 131 G N 0.111 109.056 108.800 0.242 0.000 2.418 131 G HA2 0.479 4.439 3.960 -0.001 0.000 0.217 131 G HA3 0.479 4.439 3.960 -0.001 0.000 0.217 131 G C 1.651 176.618 174.900 0.111 0.000 1.158 131 G CA 1.824 47.066 45.100 0.237 0.000 0.771 131 G HN 2.381 nan 8.290 nan 0.000 0.545 132 G N -0.452 108.390 108.800 0.069 0.000 2.828 132 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.463 132 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.463 132 G C -1.217 173.667 174.900 -0.026 0.000 1.394 132 G CA -0.026 45.089 45.100 0.025 0.000 0.862 132 G HN 0.185 nan 8.290 nan 0.000 0.540 133 P HA 0.079 nan 4.420 nan 0.000 0.218 133 P C 0.898 178.116 177.300 -0.137 0.000 1.149 133 P CA 1.042 64.094 63.100 -0.079 0.000 0.817 133 P CB 0.201 31.858 31.700 -0.073 0.000 0.785 134 L N 1.369 122.487 121.223 -0.175 0.000 2.408 134 L HA 0.421 4.760 4.340 -0.001 0.000 0.257 134 L C -2.487 174.221 176.870 -0.270 0.000 1.053 134 L CA -2.251 52.417 54.840 -0.287 0.000 0.922 134 L CB 1.234 43.017 42.059 -0.461 0.000 1.261 134 L HN -0.186 nan 8.230 nan 0.000 0.458 135 P HA 0.063 nan 4.420 nan 0.000 0.220 135 P C 1.107 178.232 177.300 -0.292 0.000 1.806 135 P CA 0.004 62.967 63.100 -0.228 0.000 0.976 135 P CB 0.391 31.994 31.700 -0.161 0.000 1.952 136 L N 0.562 121.573 121.223 -0.353 0.000 2.083 136 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 136 L C 2.039 178.766 176.870 -0.237 0.000 1.083 136 L CA 1.794 56.420 54.840 -0.357 0.000 0.752 136 L CB -0.666 41.007 42.059 -0.642 0.000 0.899 136 L HN 0.143 nan 8.230 nan 0.000 0.433 137 T N -0.783 113.593 114.554 -0.297 0.000 2.674 137 T HA -0.145 4.204 4.350 -0.001 0.000 0.265 137 T C 1.672 176.217 174.700 -0.258 0.000 1.039 137 T CA 1.294 63.223 62.100 -0.285 0.000 1.150 137 T CB -0.639 67.840 68.868 -0.649 0.000 0.864 137 T HN 0.584 nan 8.240 nan 0.000 0.427 138 G N 1.392 109.968 108.800 -0.374 0.000 2.476 138 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 138 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 138 G C 1.541 176.408 174.900 -0.055 0.000 1.164 138 G CA 0.806 45.800 45.100 -0.176 0.000 0.768 138 G HN 0.490 nan 8.290 nan 0.000 0.560 139 I N 0.448 120.976 120.570 -0.069 0.000 2.118 139 I HA -0.223 3.947 4.170 -0.001 0.000 0.241 139 I C 2.783 178.996 176.117 0.161 0.000 1.070 139 I CA 1.068 62.378 61.300 0.017 0.000 1.327 139 I CB -0.275 37.672 38.000 -0.088 0.000 1.034 139 I HN 0.136 nan 8.210 nan 0.000 0.405 140 L N -0.093 121.227 121.223 0.162 0.000 2.083 140 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 140 L C 2.526 179.603 176.870 0.344 0.000 1.083 140 L CA 1.076 56.087 54.840 0.285 0.000 0.752 140 L CB -0.548 41.673 42.059 0.270 0.000 0.899 140 L HN 0.288 nan 8.230 nan 0.000 0.433 141 L N -0.880 120.495 121.223 0.255 0.000 2.081 141 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 141 L C 2.810 179.813 176.870 0.222 0.000 1.080 141 L CA 1.603 56.592 54.840 0.248 0.000 0.754 141 L CB -0.442 41.653 42.059 0.061 0.000 0.893 141 L HN 0.289 nan 8.230 nan 0.000 0.433 142 S N -1.375 114.426 115.700 0.168 0.000 2.356 142 S HA -0.199 4.270 4.470 -0.001 0.000 0.219 142 S C 2.029 176.717 174.600 0.147 0.000 1.036 142 S CA 0.885 59.167 58.200 0.137 0.000 0.965 142 S CB -0.198 63.071 63.200 0.114 0.000 0.864 142 S HN 0.565 nan 8.310 nan 0.000 0.471 143 H N 0.369 119.503 119.070 0.107 0.000 2.353 143 H HA 0.023 4.578 4.556 -0.002 0.000 0.300 143 H C 1.727 177.035 175.328 -0.034 0.000 1.090 143 H CA 2.303 58.398 56.048 0.078 0.000 1.327 143 H CB -0.154 29.739 29.762 0.219 0.000 1.383 143 H HN 0.273 nan 8.280 nan 0.000 0.508 144 V N -0.989 118.911 119.914 -0.023 0.000 2.492 144 V HA -0.097 4.022 4.120 -0.001 0.000 0.241 144 V C 1.262 177.059 176.094 -0.495 0.000 1.041 144 V CA 1.217 63.301 62.300 -0.359 0.000 1.057 144 V CB -0.377 31.133 31.823 -0.521 0.000 0.711 144 V HN 0.402 nan 8.190 nan 0.000 0.468 145 Y N 0.733 121.079 120.300 0.076 0.000 2.457 145 Y HA 0.477 5.027 4.550 0.001 0.000 0.263 145 Y C 1.909 177.841 175.900 0.055 0.000 1.164 145 Y CA 0.244 58.398 58.100 0.091 0.000 1.274 145 Y CB -0.107 38.458 38.460 0.174 0.000 1.097 145 Y HN 0.324 nan 8.280 nan 0.000 0.523 146 G N 0.955 109.815 108.800 0.101 0.000 2.225 146 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.267 146 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.267 146 G C 0.130 175.074 174.900 0.073 0.000 1.024 146 G CA 0.243 45.380 45.100 0.061 0.000 0.784 146 G HN 0.290 nan 8.290 nan 0.000 0.507 147 M N -0.553 119.098 119.600 0.085 0.000 2.291 147 M HA 0.452 4.931 4.480 -0.001 0.000 0.324 147 M C 1.008 177.325 176.300 0.028 0.000 1.148 147 M CA -0.330 54.989 55.300 0.033 0.000 1.104 147 M CB 0.934 33.513 32.600 -0.035 0.000 1.483 147 M HN 0.092 nan 8.290 nan 0.000 0.467 148 R N 1.098 121.608 120.500 0.016 0.000 2.265 148 R HA 0.602 4.941 4.340 -0.001 0.000 0.319 148 R C -1.398 174.910 176.300 0.013 0.000 1.006 148 R CA -0.567 55.545 56.100 0.021 0.000 0.880 148 R CB 0.963 31.278 30.300 0.025 0.000 1.077 148 R HN 0.429 nan 8.270 nan 0.000 0.454 149 V N 3.256 123.178 119.914 0.013 0.000 2.588 149 V HA 0.299 4.418 4.120 -0.001 0.000 0.304 149 V C -0.402 175.695 176.094 0.004 0.000 1.042 149 V CA -1.073 61.229 62.300 0.004 0.000 0.877 149 V CB 2.051 33.876 31.823 0.004 0.000 0.996 149 V HN 0.704 nan 8.190 nan 0.000 0.425 150 N N 2.516 121.213 118.700 -0.005 0.000 2.392 150 N HA 0.565 5.304 4.740 -0.001 0.000 0.283 150 N C -0.898 174.612 175.510 0.000 0.000 1.003 150 N CA -0.256 52.788 53.050 -0.010 0.000 0.892 150 N CB 2.465 40.938 38.487 -0.023 0.000 1.193 150 N HN 0.414 nan 8.380 nan 0.000 0.487 151 V N 2.333 122.258 119.914 0.018 0.000 2.427 151 V HA 0.381 4.500 4.120 -0.001 0.000 0.286 151 V C 0.201 176.313 176.094 0.031 0.000 1.034 151 V CA -0.727 61.613 62.300 0.068 0.000 0.893 151 V CB 1.878 33.731 31.823 0.050 0.000 0.982 151 V HN 0.275 nan 8.190 nan 0.000 0.452 152 V N 3.944 123.876 119.914 0.030 0.000 2.398 152 V HA 0.609 4.728 4.120 -0.001 0.000 0.286 152 V C -0.359 175.736 176.094 0.002 0.000 1.026 152 V CA -0.471 61.818 62.300 -0.018 0.000 0.868 152 V CB 1.661 33.438 31.823 -0.076 0.000 0.982 152 V HN 0.970 nan 8.190 nan 0.000 0.443 153 E N 3.388 123.585 120.200 -0.005 0.000 2.263 153 E HA 0.406 4.755 4.350 -0.001 0.000 0.268 153 E C -0.026 176.567 176.600 -0.011 0.000 0.884 153 E CA -0.492 55.908 56.400 0.000 0.000 0.766 153 E CB 1.858 31.562 29.700 0.007 0.000 1.196 153 E HN 0.536 nan 8.360 nan 0.000 0.416 154 I N 2.329 122.892 120.570 -0.011 0.000 2.617 154 I HA 0.069 4.238 4.170 -0.001 0.000 0.256 154 I C -0.045 176.068 176.117 -0.007 0.000 1.167 154 I CA 0.503 61.795 61.300 -0.012 0.000 1.469 154 I CB 0.423 38.416 38.000 -0.012 0.000 1.098 154 I HN 0.409 nan 8.210 nan 0.000 0.436 155 E N 1.783 121.981 120.200 -0.003 0.000 2.105 155 E HA 0.145 4.494 4.350 -0.001 0.000 0.285 155 E C -1.774 174.822 176.600 -0.006 0.000 1.055 155 E CA -1.984 54.414 56.400 -0.002 0.000 0.843 155 E CB 0.947 30.648 29.700 0.001 0.000 1.067 155 E HN 0.193 nan 8.360 nan 0.000 0.398 156 P HA -0.162 nan 4.420 nan 0.000 0.216 156 P C 0.613 177.906 177.300 -0.011 0.000 1.153 156 P CA 1.133 64.227 63.100 -0.009 0.000 0.858 156 P CB 0.446 32.141 31.700 -0.008 0.000 0.789 157 D N -1.085 119.309 120.400 -0.010 0.000 2.144 157 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 157 D C 1.938 178.228 176.300 -0.017 0.000 0.978 157 D CA 0.870 54.863 54.000 -0.013 0.000 0.833 157 D CB -0.549 40.245 40.800 -0.010 0.000 0.961 157 D HN 0.090 nan 8.370 nan 0.000 0.470 158 I N 1.284 121.845 120.570 -0.015 0.000 2.252 158 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 158 I C 2.484 178.586 176.117 -0.024 0.000 1.102 158 I CA 0.623 61.912 61.300 -0.019 0.000 1.385 158 I CB -1.355 36.639 38.000 -0.011 0.000 1.064 158 I HN -0.116 nan 8.210 nan 0.000 0.414 159 A N 0.861 123.669 122.820 -0.019 0.000 1.883 159 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 159 A C 2.273 179.840 177.584 -0.028 0.000 1.186 159 A CA 1.883 53.907 52.037 -0.021 0.000 0.624 159 A CB -0.746 18.245 19.000 -0.016 0.000 0.822 159 A HN 0.486 nan 8.150 nan 0.000 0.444 160 E N -0.462 119.722 120.200 -0.026 0.000 2.077 160 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 160 E C 2.016 178.593 176.600 -0.039 0.000 0.989 160 E CA 0.984 57.367 56.400 -0.029 0.000 0.800 160 E CB -0.254 29.432 29.700 -0.024 0.000 0.746 160 E HN 0.595 nan 8.360 nan 0.000 0.452 161 L N 1.039 122.237 121.223 -0.042 0.000 2.017 161 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 161 L C 2.682 179.509 176.870 -0.072 0.000 1.073 161 L CA 1.776 56.583 54.840 -0.055 0.000 0.745 161 L CB -0.466 41.560 42.059 -0.054 0.000 0.894 161 L HN 0.257 nan 8.230 nan 0.000 0.432 162 S N -0.528 115.131 115.700 -0.070 0.000 2.383 162 S HA -0.242 4.227 4.470 -0.001 0.000 0.229 162 S C 1.976 176.525 174.600 -0.085 0.000 1.030 162 S CA 0.952 59.100 58.200 -0.087 0.000 1.002 162 S CB -0.460 62.697 63.200 -0.072 0.000 0.829 162 S HN 0.420 nan 8.310 nan 0.000 0.467 163 R N 1.451 121.913 120.500 -0.063 0.000 2.081 163 R HA 0.032 4.371 4.340 -0.001 0.000 0.235 163 R C 2.554 178.815 176.300 -0.065 0.000 1.131 163 R CA 1.565 57.632 56.100 -0.056 0.000 0.960 163 R CB -0.291 29.985 30.300 -0.040 0.000 0.856 163 R HN 0.510 nan 8.270 nan 0.000 0.436 164 K N 0.270 120.630 120.400 -0.067 0.000 2.147 164 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 164 K C 2.085 178.627 176.600 -0.098 0.000 1.049 164 K CA 1.151 57.395 56.287 -0.071 0.000 0.936 164 K CB -0.049 32.413 32.500 -0.064 0.000 0.722 164 K HN 0.019 nan 8.250 nan 0.000 0.446 165 V N 1.930 121.770 119.914 -0.123 0.000 2.261 165 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 165 V C 2.228 178.212 176.094 -0.183 0.000 1.047 165 V CA 1.648 63.844 62.300 -0.173 0.000 1.015 165 V CB -0.392 31.307 31.823 -0.207 0.000 0.642 165 V HN 0.246 nan 8.190 nan 0.000 0.446 166 I N -0.015 120.466 120.570 -0.148 0.000 2.163 166 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 166 I C 2.562 178.627 176.117 -0.087 0.000 1.085 166 I CA 1.861 63.087 61.300 -0.123 0.000 1.347 166 I CB -0.387 37.563 38.000 -0.082 0.000 1.044 166 I HN 0.396 nan 8.210 nan 0.000 0.408 167 E N 0.552 120.709 120.200 -0.070 0.000 2.107 167 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 167 E C 2.327 178.897 176.600 -0.050 0.000 0.982 167 E CA 1.052 57.425 56.400 -0.044 0.000 0.809 167 E CB -0.358 29.320 29.700 -0.037 0.000 0.756 167 E HN 0.580 nan 8.360 nan 0.000 0.459 168 G N 1.346 110.098 108.800 -0.079 0.000 2.440 168 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 168 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 168 G C 1.511 176.356 174.900 -0.092 0.000 1.154 168 G CA 0.599 45.647 45.100 -0.086 0.000 0.767 168 G HN 0.110 nan 8.290 nan 0.000 0.552 169 L N 0.416 121.550 121.223 -0.147 0.000 2.478 169 L HA 0.225 4.564 4.340 -0.001 0.000 0.223 169 L C 2.084 178.992 176.870 0.063 0.000 1.140 169 L CA 0.449 55.188 54.840 -0.169 0.000 0.842 169 L CB -0.180 41.600 42.059 -0.465 0.000 0.953 169 L HN 0.366 nan 8.230 nan 0.000 0.452 170 G N 0.509 109.335 108.800 0.043 0.000 2.221 170 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.265 170 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.265 170 G C 0.156 175.136 174.900 0.133 0.000 1.041 170 G CA 0.126 45.278 45.100 0.086 0.000 0.807 170 G HN 0.119 nan 8.290 nan 0.000 0.502 171 V N 0.209 120.198 119.914 0.124 0.000 2.530 171 V HA 0.433 4.553 4.120 -0.001 0.000 0.282 171 V C 0.576 176.731 176.094 0.101 0.000 1.048 171 V CA 0.019 62.420 62.300 0.168 0.000 0.997 171 V CB 1.627 33.538 31.823 0.147 0.000 0.987 171 V HN 0.435 nan 8.190 nan 0.000 0.477 172 D N 2.563 123.027 120.400 0.106 0.000 2.217 172 D HA 0.603 5.242 4.640 -0.001 0.000 0.248 172 D C 0.777 177.113 176.300 0.061 0.000 1.008 172 D CA 0.852 54.891 54.000 0.066 0.000 0.914 172 D CB 1.486 42.320 40.800 0.055 0.000 1.182 172 D HN 0.846 nan 8.370 nan 0.000 0.451 173 G N 0.798 109.622 108.800 0.041 0.000 2.147 173 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.244 173 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.244 173 G C -0.336 174.582 174.900 0.031 0.000 1.005 173 G CA 0.263 45.384 45.100 0.035 0.000 0.713 173 G HN 0.491 nan 8.290 nan 0.000 0.515 174 V N 1.162 121.091 119.914 0.025 0.000 2.447 174 V HA 0.512 4.631 4.120 -0.001 0.000 0.292 174 V C 0.058 176.152 176.094 -0.001 0.000 1.021 174 V CA -1.066 61.240 62.300 0.010 0.000 0.850 174 V CB 1.688 33.515 31.823 0.006 0.000 1.005 174 V HN 0.457 nan 8.190 nan 0.000 0.426 175 N N 3.312 122.011 118.700 -0.002 0.000 2.319 175 N HA 0.647 5.386 4.740 -0.001 0.000 0.305 175 N C -1.477 174.027 175.510 -0.010 0.000 1.103 175 N CA -0.362 52.684 53.050 -0.006 0.000 0.815 175 N CB 2.592 41.078 38.487 -0.002 0.000 1.288 175 N HN 0.370 nan 8.380 nan 0.000 0.493 176 V N 4.003 123.908 119.914 -0.014 0.000 2.398 176 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 176 V C 0.191 176.276 176.094 -0.014 0.000 1.026 176 V CA -0.651 61.640 62.300 -0.014 0.000 0.868 176 V CB 1.246 33.057 31.823 -0.020 0.000 0.982 176 V HN 0.540 nan 8.190 nan 0.000 0.443 177 I N 3.554 124.115 120.570 -0.016 0.000 2.339 177 I HA 0.308 4.477 4.170 -0.001 0.000 0.290 177 I C 0.340 176.444 176.117 -0.021 0.000 0.994 177 I CA -0.201 61.087 61.300 -0.020 0.000 1.191 177 I CB 1.815 39.798 38.000 -0.028 0.000 1.343 177 I HN 0.524 nan 8.210 nan 0.000 0.458 178 T N 5.186 119.728 114.554 -0.019 0.000 2.737 178 T HA 0.591 4.940 4.350 -0.001 0.000 0.296 178 T C 0.367 175.054 174.700 -0.022 0.000 0.922 178 T CA -0.368 61.721 62.100 -0.018 0.000 1.079 178 T CB 0.936 69.795 68.868 -0.015 0.000 0.892 178 T HN 0.988 nan 8.240 nan 0.000 0.514 179 G N 3.106 111.891 108.800 -0.024 0.000 2.320 179 G HA2 0.426 4.386 3.960 -0.001 0.000 0.297 179 G HA3 0.426 4.386 3.960 -0.001 0.000 0.297 179 G C -1.638 173.242 174.900 -0.034 0.000 1.344 179 G CA -0.867 44.216 45.100 -0.029 0.000 0.851 179 G HN 0.671 nan 8.290 nan 0.000 0.567 180 D N -1.267 119.112 120.400 -0.034 0.000 2.511 180 D HA 0.350 4.989 4.640 -0.001 0.000 0.276 180 D C 1.561 177.826 176.300 -0.059 0.000 1.220 180 D CA 0.112 54.089 54.000 -0.039 0.000 1.077 180 D CB 0.419 41.207 40.800 -0.020 0.000 1.126 180 D HN 0.528 nan 8.370 nan 0.000 0.583 181 E N -0.734 119.428 120.200 -0.062 0.000 2.267 181 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 181 E C 1.332 177.894 176.600 -0.064 0.000 0.998 181 E CA 1.158 57.510 56.400 -0.081 0.000 0.830 181 E CB -1.102 28.546 29.700 -0.087 0.000 0.751 181 E HN 0.462 nan 8.360 nan 0.000 0.491 182 T N 1.531 116.061 114.554 -0.041 0.000 3.007 182 T HA -0.059 4.290 4.350 -0.001 0.000 0.270 182 T C 1.848 176.397 174.700 -0.251 0.000 1.107 182 T CA 1.276 63.318 62.100 -0.095 0.000 1.118 182 T CB -0.329 68.548 68.868 0.014 0.000 0.889 182 T HN 0.348 nan 8.240 nan 0.000 0.506 183 V N 1.428 121.247 119.914 -0.158 0.000 2.867 183 V HA -0.084 4.035 4.120 -0.001 0.000 0.260 183 V C 2.154 178.152 176.094 -0.161 0.000 1.099 183 V CA 1.391 63.605 62.300 -0.143 0.000 1.122 183 V CB -1.422 30.347 31.823 -0.090 0.000 0.708 183 V HN 0.723 nan 8.190 nan 0.000 0.490 184 I N -0.904 119.554 120.570 -0.187 0.000 2.700 184 I HA -0.137 4.033 4.170 -0.001 0.000 0.261 184 I C 2.084 178.168 176.117 -0.056 0.000 1.219 184 I CA 2.130 63.384 61.300 -0.077 0.000 1.463 184 I CB -0.810 37.153 38.000 -0.061 0.000 1.092 184 I HN 0.314 nan 8.210 nan 0.000 0.452 185 D N 2.423 122.565 120.400 -0.430 0.000 2.133 185 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 185 D C 2.073 178.316 176.300 -0.095 0.000 0.997 185 D CA 1.839 55.592 54.000 -0.413 0.000 0.840 185 D CB -0.293 40.136 40.800 -0.618 0.000 0.947 185 D HN 0.460 nan 8.370 nan 0.000 0.452 186 G N -0.759 107.996 108.800 -0.074 0.000 3.314 186 G HA2 0.302 4.261 3.960 -0.001 0.000 0.238 186 G HA3 0.302 4.261 3.960 -0.001 0.000 0.238 186 G C 0.244 175.165 174.900 0.034 0.000 1.184 186 G CA -0.221 44.870 45.100 -0.014 0.000 0.806 186 G HN 0.221 nan 8.290 nan 0.000 0.536 187 L N -0.293 120.993 121.223 0.104 0.000 2.319 187 L HA 0.580 4.919 4.340 -0.001 0.000 0.267 187 L C -0.552 176.437 176.870 0.198 0.000 1.011 187 L CA -0.947 54.010 54.840 0.196 0.000 0.818 187 L CB 2.322 44.549 42.059 0.281 0.000 1.316 187 L HN -0.007 nan 8.230 nan 0.000 0.432 188 E N 2.163 122.455 120.200 0.154 0.000 2.199 188 E HA 0.603 4.952 4.350 -0.001 0.000 0.265 188 E C -1.599 175.048 176.600 0.079 0.000 0.882 188 E CA -0.445 55.930 56.400 -0.042 0.000 0.759 188 E CB 2.113 31.793 29.700 -0.034 0.000 1.148 188 E HN 0.377 nan 8.360 nan 0.000 0.412 189 F N -0.543 119.413 119.950 0.010 0.000 2.668 189 F HA 0.459 4.984 4.527 -0.003 0.000 0.309 189 F C -0.032 175.777 175.800 0.014 0.000 1.117 189 F CA -0.990 57.012 58.000 0.003 0.000 0.951 189 F CB 1.063 40.060 39.000 -0.005 0.000 1.323 189 F HN 0.118 nan 8.300 nan 0.000 0.451 190 D N 0.526 121.051 120.400 0.208 0.000 2.323 190 D HA 0.108 4.747 4.640 -0.001 0.000 0.218 190 D C 0.164 176.576 176.300 0.186 0.000 0.973 190 D CA 1.335 55.414 54.000 0.132 0.000 0.890 190 D CB 1.284 42.133 40.800 0.082 0.000 1.011 190 D HN 0.367 nan 8.370 nan 0.000 0.499 191 V N -0.033 119.995 119.914 0.190 0.000 2.638 191 V HA 0.619 4.738 4.120 -0.001 0.000 0.306 191 V C -0.974 175.169 176.094 0.082 0.000 1.052 191 V CA -1.154 61.211 62.300 0.108 0.000 0.885 191 V CB 2.382 34.153 31.823 -0.087 0.000 0.999 191 V HN -0.105 nan 8.190 nan 0.000 0.424 192 L N 5.463 126.725 121.223 0.065 0.000 2.333 192 L HA 0.800 5.139 4.340 -0.001 0.000 0.280 192 L C -0.420 176.407 176.870 -0.072 0.000 1.004 192 L CA -0.519 54.262 54.840 -0.099 0.000 0.820 192 L CB 1.751 43.765 42.059 -0.074 0.000 1.247 192 L HN 0.849 nan 8.230 nan 0.000 0.416 193 M N 5.223 124.748 119.600 -0.126 0.000 2.383 193 M HA 0.546 5.025 4.480 -0.001 0.000 0.325 193 M C -1.167 174.905 176.300 -0.381 0.000 1.092 193 M CA -0.899 54.332 55.300 -0.115 0.000 0.961 193 M CB 2.177 34.840 32.600 0.106 0.000 1.672 193 M HN 0.262 nan 8.290 nan 0.000 0.438 194 V N 2.505 122.232 119.914 -0.311 0.000 2.357 194 V HA 0.526 4.645 4.120 -0.001 0.000 0.284 194 V C 0.383 176.257 176.094 -0.366 0.000 1.018 194 V CA -0.999 61.057 62.300 -0.406 0.000 0.841 194 V CB 1.159 32.782 31.823 -0.333 0.000 0.991 194 V HN 1.000 nan 8.190 nan 0.000 0.437 195 A N 3.942 126.417 122.820 -0.576 0.000 2.520 195 A HA 0.513 4.832 4.320 -0.001 0.000 0.235 195 A C 1.727 179.263 177.584 -0.079 0.000 1.065 195 A CA 0.528 52.410 52.037 -0.259 0.000 0.764 195 A CB 0.252 19.167 19.000 -0.142 0.000 1.002 195 A HN 1.440 nan 8.150 nan 0.000 0.502 196 A N 1.214 124.023 122.820 -0.018 0.000 1.948 196 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 196 A C 1.460 178.986 177.584 -0.096 0.000 1.177 196 A CA 1.981 53.998 52.037 -0.033 0.000 0.636 196 A CB -0.395 18.553 19.000 -0.087 0.000 0.815 196 A HN 0.740 nan 8.150 nan 0.000 0.449 197 L N -0.845 120.319 121.223 -0.098 0.000 2.628 197 L HA 0.354 4.693 4.340 -0.001 0.000 0.229 197 L C 1.148 178.036 176.870 0.030 0.000 1.137 197 L CA 0.215 55.014 54.840 -0.068 0.000 0.909 197 L CB -0.601 41.425 42.059 -0.055 0.000 1.137 197 L HN 0.311 nan 8.230 nan 0.000 0.470 198 A N 0.106 122.913 122.820 -0.021 0.000 2.454 198 A HA 0.480 4.799 4.320 -0.001 0.000 0.260 198 A C 0.299 177.879 177.584 -0.007 0.000 1.106 198 A CA 0.052 52.053 52.037 -0.060 0.000 0.780 198 A CB 0.083 18.973 19.000 -0.183 0.000 1.044 198 A HN 0.181 nan 8.150 nan 0.000 0.498 199 E N 1.821 122.023 120.200 0.003 0.000 2.393 199 E HA 0.538 4.887 4.350 -0.001 0.000 0.273 199 E C -2.858 173.743 176.600 0.003 0.000 0.918 199 E CA -1.697 54.722 56.400 0.031 0.000 0.773 199 E CB 1.435 31.180 29.700 0.074 0.000 1.275 199 E HN 0.490 nan 8.360 nan 0.000 0.451 200 P HA 0.281 nan 4.420 nan 0.000 0.285 200 P C 0.501 177.822 177.300 0.034 0.000 1.259 200 P CA -0.513 62.604 63.100 0.028 0.000 0.794 200 P CB 1.066 32.780 31.700 0.024 0.000 0.940 201 K N 2.123 122.564 120.400 0.069 0.000 2.059 201 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 201 K C 1.902 178.615 176.600 0.189 0.000 1.050 201 K CA 1.604 57.975 56.287 0.140 0.000 0.927 201 K CB -0.401 32.202 32.500 0.172 0.000 0.714 201 K HN 0.476 nan 8.250 nan 0.000 0.447 202 R N 0.921 121.490 120.500 0.115 0.000 2.080 202 R HA -0.109 4.230 4.340 -0.001 0.000 0.236 202 R C 2.524 178.891 176.300 0.112 0.000 1.137 202 R CA 1.619 57.785 56.100 0.109 0.000 0.943 202 R CB -0.135 30.199 30.300 0.057 0.000 0.846 202 R HN 0.119 nan 8.270 nan 0.000 0.431 203 R N 0.029 120.571 120.500 0.069 0.000 2.081 203 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 203 R C 2.078 178.408 176.300 0.050 0.000 1.131 203 R CA 1.730 57.862 56.100 0.055 0.000 0.960 203 R CB -0.220 30.100 30.300 0.034 0.000 0.856 203 R HN 0.167 nan 8.270 nan 0.000 0.436 204 V N 0.673 120.586 119.914 -0.002 0.000 2.261 204 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 204 V C 2.074 178.090 176.094 -0.130 0.000 1.047 204 V CA 1.913 64.141 62.300 -0.119 0.000 1.015 204 V CB -0.575 31.087 31.823 -0.269 0.000 0.642 204 V HN 0.241 nan 8.190 nan 0.000 0.446 205 F N 0.155 120.105 119.950 -0.000 0.000 2.234 205 F HA -0.062 4.465 4.527 0.000 0.000 0.299 205 F C 2.561 178.504 175.800 0.239 0.000 1.087 205 F CA 1.295 59.323 58.000 0.048 0.000 1.340 205 F CB -0.440 38.516 39.000 -0.074 0.000 1.031 205 F HN -0.020 nan 8.300 nan 0.000 0.500 206 R N 0.071 120.753 120.500 0.304 0.000 2.092 206 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 206 R C 1.845 178.253 176.300 0.180 0.000 1.119 206 R CA 1.651 57.877 56.100 0.209 0.000 0.970 206 R CB -0.685 29.679 30.300 0.106 0.000 0.864 206 R HN 0.394 nan 8.270 nan 0.000 0.440 207 N N 0.474 119.267 118.700 0.155 0.000 2.106 207 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 207 N C 1.847 177.495 175.510 0.231 0.000 1.029 207 N CA 0.931 54.077 53.050 0.161 0.000 0.848 207 N CB -0.048 38.555 38.487 0.194 0.000 1.007 207 N HN 0.101 nan 8.380 nan 0.000 0.423 208 I N 0.627 121.355 120.570 0.263 0.000 2.194 208 I HA -0.349 3.821 4.170 -0.001 0.000 0.246 208 I C 2.395 178.747 176.117 0.393 0.000 1.093 208 I CA 1.172 62.669 61.300 0.329 0.000 1.355 208 I CB -0.463 37.669 38.000 0.219 0.000 1.046 208 I HN 0.404 nan 8.210 nan 0.000 0.413 209 H N 1.859 121.146 119.070 0.361 0.000 2.422 209 H HA -0.145 4.408 4.556 -0.004 0.000 0.298 209 H C 2.288 177.591 175.328 -0.042 0.000 1.098 209 H CA 1.615 57.736 56.048 0.120 0.000 1.315 209 H CB 0.133 29.864 29.762 -0.051 0.000 1.382 209 H HN 0.316 nan 8.280 nan 0.000 0.523 210 R N -0.831 119.634 120.500 -0.058 0.000 2.148 210 R HA -0.116 4.223 4.340 -0.001 0.000 0.223 210 R C 1.491 177.528 176.300 -0.438 0.000 1.088 210 R CA 1.221 57.109 56.100 -0.353 0.000 0.985 210 R CB 0.050 29.956 30.300 -0.656 0.000 0.880 210 R HN 0.401 nan 8.270 nan 0.000 0.451 211 Y N -0.304 120.049 120.300 0.088 0.000 2.522 211 Y HA 0.078 4.627 4.550 -0.002 0.000 0.277 211 Y C 1.252 177.195 175.900 0.071 0.000 1.104 211 Y CA -0.584 57.570 58.100 0.089 0.000 1.260 211 Y CB -0.098 38.444 38.460 0.137 0.000 1.151 211 Y HN -0.207 nan 8.280 nan 0.000 0.539 212 V N 0.180 120.221 119.914 0.213 0.000 3.214 212 V HA 0.381 4.500 4.120 -0.001 0.000 0.306 212 V C -0.132 175.979 176.094 0.029 0.000 1.078 212 V CA -1.035 61.356 62.300 0.151 0.000 1.077 212 V CB 0.974 32.947 31.823 0.250 0.000 1.121 212 V HN 0.268 nan 8.190 nan 0.000 0.468 213 D N -0.287 120.124 120.400 0.019 0.000 2.569 213 D HA 0.366 5.005 4.640 -0.001 0.000 0.266 213 D C 1.039 177.371 176.300 0.055 0.000 1.164 213 D CA 0.101 54.101 54.000 -0.000 0.000 1.071 213 D CB 0.651 41.443 40.800 -0.013 0.000 1.183 213 D HN 0.710 nan 8.370 nan 0.000 0.613 214 T N -3.338 111.242 114.554 0.044 0.000 3.072 214 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 214 T C 0.777 175.582 174.700 0.175 0.000 1.127 214 T CA 0.524 62.682 62.100 0.096 0.000 1.107 214 T CB -0.181 68.702 68.868 0.025 0.000 0.910 214 T HN 0.288 nan 8.240 nan 0.000 0.513 215 E N 1.449 121.740 120.200 0.151 0.000 2.400 215 E HA 0.116 4.465 4.350 -0.001 0.000 0.195 215 E C 0.514 177.308 176.600 0.324 0.000 1.012 215 E CA 0.182 56.694 56.400 0.187 0.000 0.875 215 E CB -0.444 29.306 29.700 0.084 0.000 0.859 215 E HN 0.474 nan 8.360 nan 0.000 0.498 216 T N 2.952 117.666 114.554 0.267 0.000 2.793 216 T HA 0.125 4.474 4.350 -0.001 0.000 0.289 216 T C 0.342 175.158 174.700 0.193 0.000 0.956 216 T CA -0.031 62.203 62.100 0.222 0.000 1.177 216 T CB 0.147 69.141 68.868 0.209 0.000 0.897 216 T HN -0.092 nan 8.240 nan 0.000 0.533 217 R N 3.138 123.720 120.500 0.138 0.000 2.370 217 R HA 0.367 4.706 4.340 -0.001 0.000 0.309 217 R C -0.132 176.121 176.300 -0.078 0.000 1.059 217 R CA 0.105 56.132 56.100 -0.122 0.000 0.981 217 R CB 0.015 30.351 30.300 0.060 0.000 0.972 217 R HN 0.605 nan 8.270 nan 0.000 0.437 218 I N 4.743 125.186 120.570 -0.211 0.000 2.389 218 I HA 0.359 4.528 4.170 -0.001 0.000 0.288 218 I C -0.267 175.813 176.117 -0.062 0.000 0.999 218 I CA -0.496 60.771 61.300 -0.055 0.000 1.129 218 I CB 1.399 39.407 38.000 0.013 0.000 1.288 218 I HN 0.416 nan 8.210 nan 0.000 0.444 219 I N 6.963 127.532 120.570 -0.001 0.000 2.433 219 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 219 I C -0.885 175.255 176.117 0.039 0.000 1.001 219 I CA -0.823 60.462 61.300 -0.025 0.000 1.119 219 I CB 1.473 39.477 38.000 0.005 0.000 1.289 219 I HN 0.489 nan 8.210 nan 0.000 0.438 220 Y N 4.067 124.356 120.300 -0.018 0.000 2.524 220 Y HA 0.774 5.322 4.550 -0.003 0.000 0.344 220 Y C -0.770 175.116 175.900 -0.024 0.000 1.012 220 Y CA -1.283 56.819 58.100 0.003 0.000 1.068 220 Y CB 1.083 39.653 38.460 0.182 0.000 1.249 220 Y HN 0.379 nan 8.280 nan 0.000 0.468 221 R N 1.730 122.321 120.500 0.152 0.000 2.474 221 R HA 0.679 5.018 4.340 -0.001 0.000 0.295 221 R C -0.561 175.790 176.300 0.085 0.000 0.980 221 R CA -0.603 55.491 56.100 -0.010 0.000 0.934 221 R CB 1.957 32.209 30.300 -0.080 0.000 1.101 221 R HN 0.960 nan 8.270 nan 0.000 0.469 222 T N 0.645 115.145 114.554 -0.089 0.000 2.618 222 T HA 0.521 4.870 4.350 -0.001 0.000 0.293 222 T C -1.888 172.614 174.700 -0.330 0.000 1.093 222 T CA -0.595 61.518 62.100 0.022 0.000 1.061 222 T CB 0.797 69.813 68.868 0.246 0.000 1.498 222 T HN 0.382 nan 8.240 nan 0.000 0.494 223 Y N 0.912 121.226 120.300 0.024 0.000 2.406 223 Y HA 0.593 5.142 4.550 -0.001 0.000 0.340 223 Y C 0.520 176.361 175.900 -0.097 0.000 0.975 223 Y CA -0.661 57.410 58.100 -0.047 0.000 1.056 223 Y CB 2.337 40.770 38.460 -0.044 0.000 1.210 223 Y HN 0.795 nan 8.280 nan 0.000 0.448 224 T N -0.881 113.630 114.554 -0.072 0.000 2.887 224 T HA 0.827 5.176 4.350 -0.001 0.000 0.292 224 T C 0.473 174.789 174.700 -0.640 0.000 1.087 224 T CA -0.308 61.618 62.100 -0.290 0.000 1.009 224 T CB 1.629 70.373 68.868 -0.206 0.000 1.203 224 T HN 1.360 nan 8.240 nan 0.000 0.518 225 G N 1.287 109.377 108.800 -1.183 0.000 2.574 225 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.282 225 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.282 225 G C 0.696 175.303 174.900 -0.488 0.000 1.257 225 G CA 0.663 45.011 45.100 -1.254 0.000 0.956 225 G HN 1.176 nan 8.290 nan 0.000 0.560 226 M N 0.440 119.853 119.600 -0.312 0.000 2.374 226 M HA 0.144 4.623 4.480 -0.001 0.000 0.264 226 M C 2.394 178.596 176.300 -0.163 0.000 1.067 226 M CA 1.929 57.103 55.300 -0.209 0.000 1.103 226 M CB -0.419 32.062 32.600 -0.198 0.000 1.402 226 M HN 0.528 nan 8.290 nan 0.000 0.444 227 R N -0.473 119.952 120.500 -0.125 0.000 2.241 227 R HA -0.011 4.328 4.340 -0.001 0.000 0.224 227 R C 1.943 178.223 176.300 -0.033 0.000 1.101 227 R CA 0.976 57.056 56.100 -0.033 0.000 0.995 227 R CB -0.585 29.745 30.300 0.050 0.000 0.870 227 R HN 0.495 nan 8.270 nan 0.000 0.463 228 A N 0.936 123.700 122.820 -0.093 0.000 2.178 228 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 228 A C 1.970 179.432 177.584 -0.204 0.000 1.157 228 A CA 0.690 52.660 52.037 -0.112 0.000 0.689 228 A CB -0.483 18.447 19.000 -0.117 0.000 0.787 228 A HN 0.358 nan 8.150 nan 0.000 0.465 229 I N -0.614 119.832 120.570 -0.206 0.000 2.530 229 I HA -0.232 3.937 4.170 -0.001 0.000 0.257 229 I C 1.843 177.775 176.117 -0.309 0.000 1.179 229 I CA 1.104 62.268 61.300 -0.227 0.000 1.440 229 I CB 0.029 37.913 38.000 -0.193 0.000 1.087 229 I HN 0.366 nan 8.210 nan 0.000 0.440 230 L N -1.042 119.915 121.223 -0.442 0.000 2.209 230 L HA 0.011 4.350 4.340 -0.001 0.000 0.207 230 L C 0.053 176.482 176.870 -0.735 0.000 1.094 230 L CA 0.470 54.851 54.840 -0.765 0.000 0.790 230 L CB -0.107 41.249 42.059 -1.172 0.000 0.932 230 L HN 0.216 nan 8.230 nan 0.000 0.447 231 Y N -1.132 118.652 120.300 -0.861 0.000 2.573 231 Y HA 0.484 5.033 4.550 -0.002 0.000 0.328 231 Y C -0.823 174.780 175.900 -0.495 0.000 1.170 231 Y CA -1.420 56.245 58.100 -0.725 0.000 1.078 231 Y CB 0.998 38.782 38.460 -1.126 0.000 1.341 231 Y HN -0.169 nan 8.280 nan 0.000 0.459 232 A N 6.224 128.694 122.820 -0.585 0.000 2.522 232 A HA 0.460 4.779 4.320 -0.001 0.000 0.256 232 A C -2.638 174.961 177.584 0.026 0.000 1.086 232 A CA -0.970 50.901 52.037 -0.277 0.000 0.763 232 A CB -0.645 18.156 19.000 -0.331 0.000 1.024 232 A HN 0.388 nan 8.150 nan 0.000 0.502 233 P HA 0.193 nan 4.420 nan 0.000 0.272 233 P C -0.259 177.118 177.300 0.128 0.000 1.223 233 P CA -0.361 62.844 63.100 0.175 0.000 0.784 233 P CB 0.528 32.285 31.700 0.096 0.000 0.923 234 V N 2.264 122.274 119.914 0.160 0.000 2.617 234 V HA 0.054 4.173 4.120 -0.001 0.000 0.304 234 V C 1.015 177.101 176.094 -0.014 0.000 1.040 234 V CA 0.554 62.875 62.300 0.036 0.000 1.149 234 V CB -0.082 31.695 31.823 -0.077 0.000 0.914 234 V HN 0.741 nan 8.190 nan 0.000 0.487 235 S N 2.700 118.363 115.700 -0.061 0.000 2.713 235 S HA 0.324 4.793 4.470 -0.001 0.000 0.283 235 S C 0.605 175.156 174.600 -0.083 0.000 1.161 235 S CA -0.699 57.472 58.200 -0.049 0.000 0.999 235 S CB 1.428 64.607 63.200 -0.035 0.000 1.039 235 S HN 0.640 nan 8.310 nan 0.000 0.548 236 D N 0.707 121.080 120.400 -0.045 0.000 2.117 236 D HA -0.087 4.552 4.640 -0.001 0.000 0.197 236 D C 1.333 177.599 176.300 -0.057 0.000 0.987 236 D CA 1.203 55.178 54.000 -0.042 0.000 0.829 236 D CB -0.373 40.420 40.800 -0.011 0.000 0.961 236 D HN 0.628 nan 8.370 nan 0.000 0.460 237 D N 0.554 120.926 120.400 -0.047 0.000 2.117 237 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 237 D C 1.269 177.534 176.300 -0.058 0.000 0.987 237 D CA 0.856 54.832 54.000 -0.039 0.000 0.829 237 D CB 0.035 40.821 40.800 -0.024 0.000 0.961 237 D HN 0.117 nan 8.370 nan 0.000 0.460 238 D N 0.540 120.881 120.400 -0.098 0.000 2.172 238 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 238 D C 1.869 177.997 176.300 -0.286 0.000 0.999 238 D CA 0.801 54.712 54.000 -0.149 0.000 0.856 238 D CB -0.198 40.473 40.800 -0.216 0.000 0.934 238 D HN 0.502 nan 8.370 nan 0.000 0.453 239 I N -1.229 119.135 120.570 -0.342 0.000 3.889 239 I HA 0.167 4.336 4.170 -0.001 0.000 0.332 239 I C -0.022 176.164 176.117 0.114 0.000 1.493 239 I CA -0.516 60.605 61.300 -0.299 0.000 1.158 239 I CB -0.131 37.560 38.000 -0.515 0.000 1.117 239 I HN -0.299 nan 8.210 nan 0.000 0.411 240 T N -0.830 113.754 114.554 0.051 0.000 2.934 240 T HA 0.389 4.738 4.350 -0.001 0.000 0.306 240 T C 1.309 176.007 174.700 -0.004 0.000 1.042 240 T CA 0.386 62.504 62.100 0.031 0.000 1.145 240 T CB 1.033 69.886 68.868 -0.024 0.000 0.982 240 T HN 0.878 nan 8.240 nan 0.000 0.544 241 G N 1.480 110.234 108.800 -0.077 0.000 2.175 241 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 241 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 241 G C -0.127 174.657 174.900 -0.195 0.000 0.982 241 G CA -0.180 44.770 45.100 -0.252 0.000 0.641 241 G HN 0.735 nan 8.290 nan 0.000 0.527 242 F N 0.470 120.496 119.950 0.127 0.000 2.579 242 F HA 0.769 5.292 4.527 -0.007 0.000 0.324 242 F C 0.669 176.537 175.800 0.114 0.000 1.058 242 F CA -1.029 57.066 58.000 0.158 0.000 0.944 242 F CB 1.520 40.601 39.000 0.134 0.000 1.245 242 F HN 0.227 nan 8.300 nan 0.000 0.477 243 R N 1.018 121.727 120.500 0.349 0.000 2.562 243 R HA 0.701 5.040 4.340 -0.001 0.000 0.298 243 R C -1.164 175.289 176.300 0.256 0.000 0.961 243 R CA -1.008 55.240 56.100 0.246 0.000 0.881 243 R CB 1.530 31.948 30.300 0.196 0.000 1.159 243 R HN 0.643 nan 8.270 nan 0.000 0.450 244 R N 1.613 122.220 120.500 0.178 0.000 2.438 244 R HA 0.258 4.597 4.340 -0.001 0.000 0.287 244 R C 0.296 176.686 176.300 0.150 0.000 1.077 244 R CA 0.449 56.632 56.100 0.137 0.000 1.034 244 R CB 1.281 31.632 30.300 0.085 0.000 0.993 244 R HN 0.890 nan 8.270 nan 0.000 0.459 245 A N 1.602 124.514 122.820 0.153 0.000 2.498 245 A HA 0.404 4.723 4.320 -0.001 0.000 0.238 245 A C 0.400 178.047 177.584 0.104 0.000 1.225 245 A CA 0.407 52.556 52.037 0.188 0.000 0.978 245 A CB 0.915 20.169 19.000 0.423 0.000 1.142 245 A HN 0.776 nan 8.150 nan 0.000 0.552 246 G N -1.221 107.602 108.800 0.039 0.000 2.442 246 G HA2 0.508 4.467 3.960 -0.001 0.000 0.296 246 G HA3 0.508 4.467 3.960 -0.001 0.000 0.296 246 G C -1.768 173.096 174.900 -0.060 0.000 1.564 246 G CA -0.100 44.996 45.100 -0.006 0.000 0.828 246 G HN 0.638 nan 8.290 nan 0.000 0.571 247 V N -0.058 119.815 119.914 -0.068 0.000 2.971 247 V HA 0.744 4.863 4.120 -0.001 0.000 0.309 247 V C -0.480 175.559 176.094 -0.092 0.000 1.130 247 V CA -0.844 61.398 62.300 -0.098 0.000 0.964 247 V CB 2.192 33.971 31.823 -0.073 0.000 1.029 247 V HN 0.817 nan 8.190 nan 0.000 0.427 248 V N 4.584 124.431 119.914 -0.112 0.000 2.409 248 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 248 V C -0.307 175.737 176.094 -0.084 0.000 1.020 248 V CA -0.459 61.782 62.300 -0.099 0.000 0.848 248 V CB 1.556 33.308 31.823 -0.118 0.000 0.990 248 V HN 0.626 nan 8.190 nan 0.000 0.430 249 L N 7.713 128.905 121.223 -0.052 0.000 2.312 249 L HA 0.498 4.837 4.340 -0.001 0.000 0.281 249 L C -1.841 175.010 176.870 -0.032 0.000 1.070 249 L CA -1.490 53.344 54.840 -0.009 0.000 0.805 249 L CB 1.465 43.540 42.059 0.027 0.000 1.174 249 L HN 0.443 nan 8.230 nan 0.000 0.434 250 P HA 0.250 nan 4.420 nan 0.000 0.276 250 P C -0.964 176.304 177.300 -0.054 0.000 1.244 250 P CA -0.379 62.680 63.100 -0.069 0.000 0.801 250 P CB 1.628 33.268 31.700 -0.100 0.000 1.006 251 S N -1.254 114.397 115.700 -0.082 0.000 2.740 251 S HA 0.764 5.233 4.470 -0.001 0.000 0.300 251 S C 0.538 175.061 174.600 -0.128 0.000 1.147 251 S CA 0.007 58.159 58.200 -0.080 0.000 0.871 251 S CB 1.072 64.237 63.200 -0.058 0.000 1.173 251 S HN 0.893 nan 8.310 nan 0.000 0.510 252 G N 1.638 110.365 108.800 -0.123 0.000 2.583 252 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.292 252 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.292 252 G C 0.265 174.966 174.900 -0.332 0.000 1.203 252 G CA 0.535 45.544 45.100 -0.151 0.000 0.987 252 G HN 0.838 nan 8.290 nan 0.000 0.554 253 K N -0.079 120.130 120.400 -0.319 0.000 2.374 253 K HA 0.381 4.700 4.320 -0.001 0.000 0.196 253 K C 0.820 177.206 176.600 -0.357 0.000 1.023 253 K CA 0.097 56.090 56.287 -0.489 0.000 1.103 253 K CB 0.705 33.136 32.500 -0.114 0.000 0.848 253 K HN 0.297 nan 8.250 nan 0.000 0.528 254 V N 2.993 122.753 119.914 -0.257 0.000 2.599 254 V HA -0.073 4.047 4.120 -0.001 0.000 0.300 254 V C 1.049 177.048 176.094 -0.159 0.000 1.034 254 V CA 0.268 62.455 62.300 -0.188 0.000 1.115 254 V CB 0.721 32.442 31.823 -0.171 0.000 0.934 254 V HN 0.297 nan 8.190 nan 0.000 0.485 255 N N 3.094 121.722 118.700 -0.119 0.000 2.387 255 N HA 0.032 4.771 4.740 -0.001 0.000 0.176 255 N C 0.535 175.907 175.510 -0.230 0.000 1.022 255 N CA 0.463 53.483 53.050 -0.051 0.000 0.883 255 N CB 0.035 38.575 38.487 0.088 0.000 1.019 255 N HN 0.686 nan 8.380 nan 0.000 0.435 256 N N -0.007 118.483 118.700 -0.350 0.000 2.518 256 N HA 0.189 4.928 4.740 -0.001 0.000 0.283 256 N C -0.670 174.654 175.510 -0.309 0.000 1.119 256 N CA 0.121 52.876 53.050 -0.491 0.000 0.983 256 N CB 1.073 39.290 38.487 -0.451 0.000 1.139 256 N HN -0.124 nan 8.380 nan 0.000 0.465 257 T N 1.291 115.668 114.554 -0.294 0.000 2.845 257 T HA 0.269 4.618 4.350 -0.001 0.000 0.288 257 T C -0.218 174.347 174.700 -0.224 0.000 0.980 257 T CA -0.342 61.644 62.100 -0.190 0.000 1.071 257 T CB 0.712 69.508 68.868 -0.121 0.000 0.941 257 T HN 0.287 nan 8.240 nan 0.000 0.487 258 S N 2.194 117.768 115.700 -0.211 0.000 2.451 258 S HA 0.607 5.076 4.470 -0.001 0.000 0.301 258 S C -0.445 173.973 174.600 -0.305 0.000 1.116 258 S CA -0.762 57.291 58.200 -0.246 0.000 1.093 258 S CB 1.221 64.307 63.200 -0.190 0.000 1.017 258 S HN 0.480 nan 8.310 nan 0.000 0.482 259 V N 3.954 123.571 119.914 -0.496 0.000 2.487 259 V HA 0.447 4.566 4.120 -0.001 0.000 0.298 259 V C -0.636 175.190 176.094 -0.446 0.000 1.028 259 V CA -0.824 61.138 62.300 -0.565 0.000 0.860 259 V CB 1.545 32.741 31.823 -1.044 0.000 0.991 259 V HN 0.737 nan 8.190 nan 0.000 0.427 260 L N 7.570 128.647 121.223 -0.243 0.000 2.275 260 L HA 0.809 5.148 4.340 -0.001 0.000 0.288 260 L C -0.208 176.583 176.870 -0.132 0.000 1.046 260 L CA 0.199 54.931 54.840 -0.181 0.000 0.805 260 L CB 1.410 43.398 42.059 -0.117 0.000 1.193 260 L HN 0.620 nan 8.230 nan 0.000 0.426 261 V N 1.570 121.382 119.914 -0.169 0.000 3.040 261 V HA 0.692 4.811 4.120 -0.001 0.000 0.312 261 V C -0.922 175.036 176.094 -0.225 0.000 1.115 261 V CA -0.809 61.478 62.300 -0.020 0.000 0.998 261 V CB 1.873 33.774 31.823 0.131 0.000 1.042 261 V HN 0.611 nan 8.190 nan 0.000 0.433 262 F N 0.543 120.660 119.950 0.278 0.000 2.576 262 F HA 0.596 5.128 4.527 0.008 0.000 0.313 262 F C 0.202 176.207 175.800 0.341 0.000 1.078 262 F CA -0.802 57.363 58.000 0.274 0.000 0.921 262 F CB 2.174 41.265 39.000 0.153 0.000 1.232 262 F HN 0.676 nan 8.300 nan 0.000 0.459 263 K N 2.033 122.685 120.400 0.419 0.000 2.448 263 K HA 0.202 4.521 4.320 -0.001 0.000 0.278 263 K C -0.623 176.002 176.600 0.041 0.000 1.009 263 K CA -0.264 56.029 56.287 0.010 0.000 0.995 263 K CB 0.417 32.801 32.500 -0.192 0.000 0.917 263 K HN 0.745 nan 8.250 nan 0.000 0.481 264 C N 5.641 124.936 119.300 -0.009 0.000 2.689 264 C HA 0.241 4.700 4.460 -0.001 0.000 0.409 264 C C -1.368 173.619 174.990 -0.005 0.000 1.293 264 C CA -1.178 57.859 59.018 0.031 0.000 2.136 264 C CB -0.302 27.466 27.740 0.046 0.000 2.719 264 C HN 0.798 nan 8.230 nan 0.000 0.644 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.106 63.100 0.010 0.000 0.800 265 P CB 0.000 31.699 31.700 -0.002 0.000 0.726