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 3lub_1_I DATA FIRST_RESID 2 DATA SEQUENCE NKEVDLSVSC LGKVKELKYD VIILPWGATE PHNLHLPYLT DCILPHDIAV DATA SEQUENCE EAAELALSRS GVRCXVXPPV PFGAHNPGQR ELPFCIHTRY ATQQAILEDI DATA SEQUENCE VSSLHVQGFR KLLILSGHGG NNFKGXIRDL AFEYPDFLIA AANWFEVVSP DATA SEQUENCE KGYFEAEIDD HAGESETSVX XHYHPELVNL AEAGDGESKP FAIASLNEKV DATA SEQUENCE AWVPRHWDKA TVDSGVGNPK KATAEKGERY VKPIVEKLAG LFEEXAQHDL DATA SEQUENCE YE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.019 0.000 1.280 2 N CA 0.000 53.058 53.050 0.014 0.000 0.885 2 N CB 0.000 38.492 38.487 0.008 0.000 1.341 3 K N 0.869 121.282 120.400 0.022 0.000 2.365 3 K HA -0.043 4.276 4.320 -0.000 0.000 0.199 3 K C 1.191 177.821 176.600 0.049 0.000 1.045 3 K CA 0.608 56.911 56.287 0.027 0.000 0.962 3 K CB 0.481 32.994 32.500 0.023 0.000 0.759 3 K HN 0.546 nan 8.250 nan 0.000 0.469 4 E N 0.739 120.975 120.200 0.059 0.000 2.106 4 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 4 E C 1.459 178.160 176.600 0.168 0.000 0.984 4 E CA 1.331 57.795 56.400 0.107 0.000 0.806 4 E CB 0.419 30.152 29.700 0.056 0.000 0.750 4 E HN 0.192 nan 8.360 nan 0.000 0.458 5 V N -2.554 117.411 119.914 0.086 0.000 3.398 5 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 5 V C -0.280 175.802 176.094 -0.020 0.000 1.496 5 V CA -0.238 62.099 62.300 0.063 0.000 1.044 5 V CB 0.956 32.804 31.823 0.042 0.000 0.880 5 V HN -0.015 nan 8.190 nan 0.000 0.443 6 D N 0.568 120.959 120.400 -0.015 0.000 2.446 6 D HA 0.341 4.981 4.640 -0.000 0.000 0.251 6 D C 0.683 176.982 176.300 -0.002 0.000 1.137 6 D CA -0.458 53.532 54.000 -0.015 0.000 0.890 6 D CB 1.536 42.345 40.800 0.015 0.000 1.071 6 D HN 0.125 nan 8.370 nan 0.000 0.528 7 L N 2.708 123.910 121.223 -0.036 0.000 2.187 7 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 7 L C 1.898 178.753 176.870 -0.025 0.000 1.100 7 L CA 1.525 56.332 54.840 -0.054 0.000 0.765 7 L CB -0.232 41.770 42.059 -0.095 0.000 0.904 7 L HN 0.292 nan 8.230 nan 0.000 0.437 8 S N -1.340 114.366 115.700 0.011 0.000 2.440 8 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 8 S C 1.534 176.122 174.600 -0.020 0.000 1.010 8 S CA 1.408 59.599 58.200 -0.016 0.000 0.972 8 S CB -0.241 62.941 63.200 -0.030 0.000 0.774 8 S HN 0.530 nan 8.310 nan 0.000 0.501 9 V N -2.656 117.258 119.914 0.000 0.000 3.477 9 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 9 V C 0.532 176.623 176.094 -0.005 0.000 1.433 9 V CA -0.383 61.915 62.300 -0.005 0.000 1.052 9 V CB 0.281 32.107 31.823 0.006 0.000 0.895 9 V HN 0.205 nan 8.190 nan 0.000 0.438 10 S N 0.724 116.419 115.700 -0.009 0.000 2.669 10 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 10 S C 0.108 174.701 174.600 -0.011 0.000 1.225 10 S CA 0.288 58.484 58.200 -0.006 0.000 0.991 10 S CB 1.158 64.350 63.200 -0.013 0.000 0.987 10 S HN 1.055 nan 8.310 nan 0.000 0.552 11 C N 2.129 121.428 119.300 -0.002 0.000 3.080 11 C HA 0.604 5.064 4.460 -0.000 0.000 0.307 11 C C 1.247 176.241 174.990 0.006 0.000 1.311 11 C CA -0.909 58.107 59.018 -0.002 0.000 1.533 11 C CB 0.125 27.865 27.740 0.000 0.000 1.970 11 C HN 0.854 nan 8.230 nan 0.000 0.467 12 L N 2.514 123.740 121.223 0.005 0.000 2.127 12 L HA 0.162 4.502 4.340 -0.000 0.000 0.211 12 L C 2.275 179.161 176.870 0.026 0.000 1.089 12 L CA 2.763 57.612 54.840 0.015 0.000 0.757 12 L CB -0.986 41.080 42.059 0.011 0.000 0.899 12 L HN 1.055 nan 8.230 nan 0.000 0.434 13 G N -1.042 107.770 108.800 0.020 0.000 2.422 13 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 13 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 13 G C 1.679 176.598 174.900 0.032 0.000 1.146 13 G CA 1.102 46.216 45.100 0.023 0.000 0.769 13 G HN 0.519 nan 8.290 nan 0.000 0.547 14 K N 0.381 120.803 120.400 0.036 0.000 2.296 14 K HA 0.348 4.668 4.320 -0.000 0.000 0.200 14 K C 2.505 179.156 176.600 0.085 0.000 1.048 14 K CA 1.516 57.832 56.287 0.048 0.000 0.966 14 K CB -0.595 31.930 32.500 0.042 0.000 0.754 14 K HN 0.826 nan 8.250 nan 0.000 0.466 15 V N -0.617 119.357 119.914 0.100 0.000 3.263 15 V HA 0.059 4.179 4.120 -0.000 0.000 0.248 15 V C 2.228 178.436 176.094 0.190 0.000 1.145 15 V CA 1.127 63.540 62.300 0.189 0.000 1.107 15 V CB 0.232 32.126 31.823 0.118 0.000 0.797 15 V HN 0.569 nan 8.190 nan 0.000 0.467 16 K N 0.504 120.968 120.400 0.108 0.000 2.209 16 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 16 K C 1.570 178.220 176.600 0.082 0.000 1.048 16 K CA 1.806 58.147 56.287 0.090 0.000 0.940 16 K CB -0.241 32.289 32.500 0.051 0.000 0.729 16 K HN 0.433 nan 8.250 nan 0.000 0.451 17 E N 0.773 121.014 120.200 0.068 0.000 2.474 17 E HA 0.179 4.529 4.350 -0.000 0.000 0.195 17 E C 0.060 176.677 176.600 0.027 0.000 1.039 17 E CA 0.073 56.496 56.400 0.039 0.000 0.881 17 E CB 0.269 29.981 29.700 0.020 0.000 0.970 17 E HN 0.354 nan 8.360 nan 0.000 0.486 18 L N 1.102 122.355 121.223 0.050 0.000 2.325 18 L HA 0.344 4.684 4.340 -0.000 0.000 0.279 18 L C 0.313 177.144 176.870 -0.065 0.000 1.054 18 L CA -0.973 53.832 54.840 -0.060 0.000 0.804 18 L CB 1.012 42.974 42.059 -0.162 0.000 1.200 18 L HN -0.276 nan 8.230 nan 0.000 0.436 19 K N 1.832 122.142 120.400 -0.150 0.000 2.276 19 K HA 0.297 4.617 4.320 -0.000 0.000 0.283 19 K C -1.488 174.958 176.600 -0.257 0.000 1.044 19 K CA 0.102 56.339 56.287 -0.083 0.000 0.944 19 K CB 0.396 32.858 32.500 -0.064 0.000 1.012 19 K HN 0.221 nan 8.250 nan 0.000 0.472 20 Y N 2.686 123.054 120.300 0.114 0.000 2.352 20 Y HA 0.223 4.772 4.550 -0.000 0.000 0.339 20 Y C 0.646 176.591 175.900 0.075 0.000 0.992 20 Y CA -0.324 57.816 58.100 0.067 0.000 1.100 20 Y CB 1.995 40.467 38.460 0.021 0.000 1.192 20 Y HN 0.743 nan 8.280 nan 0.000 0.458 21 D N 1.275 121.729 120.400 0.090 0.000 2.338 21 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 21 D C -0.385 175.904 176.300 -0.020 0.000 0.967 21 D CA 1.051 55.070 54.000 0.032 0.000 0.896 21 D CB 0.824 41.617 40.800 -0.012 0.000 1.028 21 D HN 0.170 nan 8.370 nan 0.000 0.493 22 V N 2.138 121.997 119.914 -0.092 0.000 2.841 22 V HA 0.287 4.407 4.120 -0.000 0.000 0.310 22 V C -0.547 175.366 176.094 -0.301 0.000 1.090 22 V CA -0.862 61.314 62.300 -0.206 0.000 0.930 22 V CB 3.049 34.716 31.823 -0.260 0.000 1.014 22 V HN -0.045 nan 8.190 nan 0.000 0.425 23 I N 4.947 125.315 120.570 -0.337 0.000 2.392 23 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 23 I C -0.486 175.443 176.117 -0.313 0.000 0.985 23 I CA -0.583 60.499 61.300 -0.363 0.000 1.221 23 I CB 1.629 39.412 38.000 -0.362 0.000 1.366 23 I HN 0.326 nan 8.210 nan 0.000 0.467 24 I N 6.754 127.139 120.570 -0.309 0.000 2.389 24 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 24 I C -0.344 175.684 176.117 -0.149 0.000 0.999 24 I CA -0.843 60.306 61.300 -0.252 0.000 1.129 24 I CB 1.597 39.415 38.000 -0.303 0.000 1.288 24 I HN 0.319 nan 8.210 nan 0.000 0.444 25 L N 9.897 131.067 121.223 -0.087 0.000 2.283 25 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 25 L C -2.475 174.407 176.870 0.020 0.000 1.033 25 L CA -1.611 53.202 54.840 -0.044 0.000 0.848 25 L CB 0.950 42.997 42.059 -0.020 0.000 1.226 25 L HN 0.235 nan 8.230 nan 0.000 0.429 26 P HA 0.101 nan 4.420 nan 0.000 0.271 26 P C -1.491 175.901 177.300 0.153 0.000 1.216 26 P CA -0.074 63.087 63.100 0.102 0.000 0.771 26 P CB 0.400 32.157 31.700 0.094 0.000 0.864 27 W N 3.760 125.107 121.300 0.077 0.000 2.830 27 W HA 0.562 5.222 4.660 -0.000 0.000 0.335 27 W C -0.495 176.159 176.519 0.225 0.000 1.043 27 W CA -0.261 57.161 57.345 0.129 0.000 1.239 27 W CB 2.296 31.820 29.460 0.106 0.000 1.378 27 W HN 0.556 nan 8.180 nan 0.000 0.456 28 G N 1.976 111.091 108.800 0.524 0.000 3.286 28 G HA2 0.844 4.804 3.960 -0.000 0.000 0.166 28 G HA3 0.844 4.804 3.960 -0.000 0.000 0.166 28 G C -1.357 173.770 174.900 0.379 0.000 1.155 28 G CA -0.017 45.336 45.100 0.420 0.000 0.871 28 G HN 0.855 nan 8.290 nan 0.000 0.637 29 A N -1.991 120.950 122.820 0.202 0.000 2.586 29 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 29 A C -1.071 176.583 177.584 0.117 0.000 1.062 29 A CA -0.327 51.795 52.037 0.143 0.000 0.666 29 A CB 0.966 19.928 19.000 -0.064 0.000 1.281 29 A HN 0.758 nan 8.150 nan 0.000 0.421 30 T N 1.634 116.262 114.554 0.125 0.000 2.947 30 T HA 0.590 4.940 4.350 -0.000 0.000 0.337 30 T C -0.641 174.128 174.700 0.114 0.000 1.139 30 T CA 0.027 62.197 62.100 0.117 0.000 0.992 30 T CB 0.128 69.025 68.868 0.048 0.000 1.043 30 T HN 0.609 nan 8.240 nan 0.000 0.498 31 E N 3.793 124.093 120.200 0.167 0.000 2.311 31 E HA 0.329 4.679 4.350 -0.000 0.000 0.281 31 E C -2.976 173.608 176.600 -0.027 0.000 0.905 31 E CA -2.494 53.885 56.400 -0.034 0.000 0.778 31 E CB 2.001 31.678 29.700 -0.038 0.000 1.240 31 E HN 0.168 nan 8.360 nan 0.000 0.410 32 P HA 0.027 nan 4.420 nan 0.000 0.262 32 P C -1.119 176.164 177.300 -0.028 0.000 1.182 32 P CA 0.285 63.144 63.100 -0.401 0.000 0.761 32 P CB 0.221 31.773 31.700 -0.247 0.000 0.795 33 H N 3.144 122.116 119.070 -0.164 0.000 2.530 33 H HA 0.250 4.806 4.556 -0.000 0.000 0.246 33 H C 0.676 175.955 175.328 -0.082 0.000 1.346 33 H CA -0.089 55.871 56.048 -0.147 0.000 1.424 33 H CB -0.198 29.421 29.762 -0.239 0.000 1.445 33 H HN 0.414 nan 8.280 nan 0.000 0.511 34 N N 0.778 119.546 118.700 0.113 0.000 4.307 34 N HA -0.269 4.471 4.740 -0.000 0.000 0.264 34 N C 0.377 175.987 175.510 0.167 0.000 0.892 34 N CA 1.155 54.314 53.050 0.181 0.000 0.997 34 N CB -0.275 38.392 38.487 0.299 0.000 0.808 34 N HN 0.495 nan 8.380 nan 0.000 0.600 35 L N 0.838 122.188 121.223 0.210 0.000 2.446 35 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 35 L C 1.854 178.836 176.870 0.188 0.000 1.116 35 L CA 0.905 55.837 54.840 0.154 0.000 0.844 35 L CB -0.433 41.692 42.059 0.111 0.000 0.970 35 L HN 0.604 nan 8.230 nan 0.000 0.457 36 H N -1.618 117.468 119.070 0.027 0.000 2.855 36 H HA 0.292 4.848 4.556 -0.000 0.000 0.259 36 H C 0.633 175.978 175.328 0.027 0.000 0.972 36 H CA -0.335 55.730 56.048 0.030 0.000 1.213 36 H CB 0.163 29.941 29.762 0.027 0.000 1.451 36 H HN 0.162 nan 8.280 nan 0.000 0.484 37 L N 2.552 123.497 121.223 -0.464 0.000 2.344 37 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 37 L C -2.228 174.526 176.870 -0.192 0.000 1.035 37 L CA -2.208 52.387 54.840 -0.408 0.000 0.807 37 L CB 1.723 43.484 42.059 -0.497 0.000 1.237 37 L HN -0.008 nan 8.230 nan 0.000 0.442 38 P HA 0.006 nan 4.420 nan 0.000 0.269 38 P C -0.082 177.177 177.300 -0.069 0.000 1.209 38 P CA -0.014 63.044 63.100 -0.071 0.000 0.776 38 P CB 0.337 31.979 31.700 -0.098 0.000 0.876 39 Y N 1.011 121.290 120.300 -0.036 0.000 2.241 39 Y HA -0.147 4.402 4.550 -0.000 0.000 0.286 39 Y C 1.782 177.665 175.900 -0.027 0.000 1.166 39 Y CA 1.468 59.580 58.100 0.019 0.000 1.203 39 Y CB -0.470 37.999 38.460 0.015 0.000 0.977 39 Y HN 0.261 nan 8.280 nan 0.000 0.529 40 L N -0.607 120.647 121.223 0.052 0.000 2.728 40 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 40 L C 1.667 178.480 176.870 -0.094 0.000 1.197 40 L CA -0.019 54.804 54.840 -0.029 0.000 0.992 40 L CB -0.431 41.584 42.059 -0.073 0.000 1.263 40 L HN 0.137 nan 8.230 nan 0.000 0.484 41 T N -0.346 114.075 114.554 -0.221 0.000 2.685 41 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 41 T C 1.237 175.917 174.700 -0.033 0.000 1.034 41 T CA 1.849 63.789 62.100 -0.266 0.000 1.149 41 T CB -0.103 68.350 68.868 -0.692 0.000 0.860 41 T HN 0.359 nan 8.240 nan 0.000 0.449 42 D N -0.235 120.215 120.400 0.084 0.000 2.317 42 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 42 D C 1.961 178.417 176.300 0.260 0.000 0.966 42 D CA 0.302 54.487 54.000 0.309 0.000 0.876 42 D CB -0.283 40.768 40.800 0.418 0.000 0.927 42 D HN 0.446 nan 8.370 nan 0.000 0.519 43 C N -0.241 119.130 119.300 0.119 0.000 2.541 43 C HA 0.196 4.656 4.460 -0.000 0.000 0.284 43 C C 2.706 177.708 174.990 0.019 0.000 1.341 43 C CA -0.324 58.731 59.018 0.061 0.000 1.732 43 C CB -0.563 27.156 27.740 -0.035 0.000 2.126 43 C HN 0.272 nan 8.230 nan 0.000 0.505 44 I N 1.207 121.752 120.570 -0.042 0.000 2.202 44 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 44 I C 2.378 178.456 176.117 -0.065 0.000 1.091 44 I CA 1.609 62.858 61.300 -0.086 0.000 1.368 44 I CB -0.433 37.471 38.000 -0.161 0.000 1.058 44 I HN 0.305 nan 8.210 nan 0.000 0.410 45 L N 0.848 122.025 121.223 -0.077 0.000 2.005 45 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 45 L C -0.182 176.447 176.870 -0.402 0.000 1.072 45 L CA 1.328 56.006 54.840 -0.270 0.000 0.744 45 L CB -2.191 39.671 42.059 -0.329 0.000 0.895 45 L HN 0.211 nan 8.230 nan 0.000 0.433 46 P HA -0.218 nan 4.420 nan 0.000 0.221 46 P C 1.373 178.637 177.300 -0.061 0.000 1.150 46 P CA 1.606 64.648 63.100 -0.097 0.000 0.800 46 P CB -0.305 31.520 31.700 0.209 0.000 0.787 47 H N 1.096 120.094 119.070 -0.120 0.000 2.290 47 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 47 H C 1.203 176.416 175.328 -0.192 0.000 1.087 47 H CA 2.055 58.028 56.048 -0.125 0.000 1.291 47 H CB -0.313 29.379 29.762 -0.117 0.000 1.369 47 H HN -0.031 nan 8.280 nan 0.000 0.492 48 D N 0.483 120.738 120.400 -0.242 0.000 2.117 48 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 48 D C 2.568 178.555 176.300 -0.522 0.000 0.982 48 D CA 0.870 54.566 54.000 -0.507 0.000 0.828 48 D CB -0.249 39.968 40.800 -0.972 0.000 0.967 48 D HN 0.458 nan 8.370 nan 0.000 0.464 49 I N 1.057 121.367 120.570 -0.433 0.000 2.226 49 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 49 I C 2.424 178.481 176.117 -0.101 0.000 1.100 49 I CA 0.976 62.163 61.300 -0.188 0.000 1.374 49 I CB -0.191 37.703 38.000 -0.178 0.000 1.057 49 I HN -0.074 nan 8.210 nan 0.000 0.413 50 A N 0.315 123.074 122.820 -0.101 0.000 1.902 50 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 50 A C 2.446 180.025 177.584 -0.009 0.000 1.181 50 A CA 1.623 53.673 52.037 0.022 0.000 0.623 50 A CB -0.900 18.090 19.000 -0.016 0.000 0.818 50 A HN 0.235 nan 8.150 nan 0.000 0.443 51 V N 0.119 119.924 119.914 -0.181 0.000 2.307 51 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 51 V C 2.452 178.513 176.094 -0.056 0.000 1.045 51 V CA 2.224 64.427 62.300 -0.161 0.000 1.024 51 V CB -0.761 30.893 31.823 -0.282 0.000 0.651 51 V HN 0.619 nan 8.190 nan 0.000 0.449 52 E N 0.143 120.312 120.200 -0.053 0.000 2.085 52 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 52 E C 2.328 178.932 176.600 0.007 0.000 0.994 52 E CA 1.426 57.828 56.400 0.003 0.000 0.801 52 E CB -0.305 29.426 29.700 0.052 0.000 0.743 52 E HN 0.600 nan 8.360 nan 0.000 0.453 53 A N 1.497 124.317 122.820 -0.000 0.000 1.902 53 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 53 A C 2.402 180.034 177.584 0.080 0.000 1.181 53 A CA 1.684 53.684 52.037 -0.061 0.000 0.623 53 A CB -0.580 18.275 19.000 -0.242 0.000 0.818 53 A HN 0.293 nan 8.150 nan 0.000 0.443 54 A N -0.214 122.757 122.820 0.251 0.000 1.902 54 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 54 A C 1.917 179.566 177.584 0.109 0.000 1.181 54 A CA 1.732 53.917 52.037 0.247 0.000 0.623 54 A CB -0.542 18.538 19.000 0.134 0.000 0.818 54 A HN 0.639 nan 8.150 nan 0.000 0.443 55 E N -0.877 119.357 120.200 0.057 0.000 2.077 55 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 55 E C 1.954 178.568 176.600 0.023 0.000 0.989 55 E CA 1.260 57.677 56.400 0.029 0.000 0.800 55 E CB -0.231 29.479 29.700 0.015 0.000 0.746 55 E HN 0.522 nan 8.360 nan 0.000 0.452 56 L N 0.764 121.997 121.223 0.017 0.000 2.056 56 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 56 L C 2.177 179.051 176.870 0.007 0.000 1.078 56 L CA 1.928 56.769 54.840 0.001 0.000 0.749 56 L CB -0.529 41.516 42.059 -0.022 0.000 0.901 56 L HN 0.032 nan 8.230 nan 0.000 0.433 57 A N -0.700 122.139 122.820 0.031 0.000 1.933 57 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 57 A C 2.214 179.821 177.584 0.037 0.000 1.175 57 A CA 1.886 53.954 52.037 0.051 0.000 0.628 57 A CB -0.936 18.150 19.000 0.144 0.000 0.814 57 A HN 0.486 nan 8.150 nan 0.000 0.444 58 L N 0.699 121.942 121.223 0.035 0.000 2.027 58 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 58 L C 2.773 179.642 176.870 -0.002 0.000 1.074 58 L CA 2.810 57.655 54.840 0.008 0.000 0.745 58 L CB -0.748 41.312 42.059 0.002 0.000 0.898 58 L HN 0.491 nan 8.230 nan 0.000 0.433 59 S N -0.699 115.001 115.700 0.001 0.000 2.383 59 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 59 S C 2.248 176.846 174.600 -0.004 0.000 1.026 59 S CA 1.158 59.356 58.200 -0.003 0.000 0.981 59 S CB -0.599 62.600 63.200 -0.001 0.000 0.818 59 S HN 0.576 nan 8.310 nan 0.000 0.472 60 R N 0.613 121.111 120.500 -0.002 0.000 2.080 60 R HA 0.184 4.524 4.340 -0.000 0.000 0.222 60 R C 1.223 177.520 176.300 -0.004 0.000 1.107 60 R CA 1.450 57.547 56.100 -0.004 0.000 0.980 60 R CB -0.034 30.263 30.300 -0.006 0.000 0.879 60 R HN 0.437 nan 8.270 nan 0.000 0.439 61 S N -1.621 114.078 115.700 -0.002 0.000 2.733 61 S HA 0.229 4.699 4.470 -0.000 0.000 0.247 61 S C 0.466 175.059 174.600 -0.012 0.000 1.043 61 S CA 0.164 58.361 58.200 -0.005 0.000 1.066 61 S CB 1.746 64.947 63.200 0.002 0.000 1.045 61 S HN 0.624 nan 8.310 nan 0.000 0.586 62 G N 1.875 110.666 108.800 -0.014 0.000 2.168 62 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 62 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 62 G C 0.053 174.934 174.900 -0.032 0.000 0.997 62 G CA 0.312 45.396 45.100 -0.026 0.000 0.708 62 G HN 0.461 nan 8.290 nan 0.000 0.520 63 V N 0.826 120.732 119.914 -0.013 0.000 2.432 63 V HA 0.445 4.565 4.120 -0.000 0.000 0.271 63 V C 0.923 177.010 176.094 -0.013 0.000 1.046 63 V CA -0.332 61.963 62.300 -0.008 0.000 0.945 63 V CB 1.367 33.206 31.823 0.028 0.000 0.992 63 V HN 0.439 nan 8.190 nan 0.000 0.471 64 R N 3.972 124.436 120.500 -0.061 0.000 2.295 64 R HA 0.613 4.953 4.340 -0.000 0.000 0.324 64 R C -0.983 175.303 176.300 -0.024 0.000 0.968 64 R CA -0.282 55.761 56.100 -0.096 0.000 0.837 64 R CB 1.012 31.139 30.300 -0.288 0.000 1.133 64 R HN 0.813 nan 8.270 nan 0.000 0.450 70 P HA 0.207 nan 4.420 nan 0.000 0.268 70 P C -0.719 176.449 177.300 -0.219 0.000 1.205 70 P CA -0.291 62.746 63.100 -0.105 0.000 0.771 70 P CB 0.488 32.149 31.700 -0.066 0.000 0.858 71 V N 5.633 125.336 119.914 -0.353 0.000 2.408 71 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 71 V C -1.350 174.499 176.094 -0.408 0.000 1.047 71 V CA -1.005 60.958 62.300 -0.561 0.000 0.937 71 V CB 1.063 32.083 31.823 -1.338 0.000 0.999 71 V HN 0.612 nan 8.190 nan 0.000 0.472 72 P HA 0.185 nan 4.420 nan 0.000 0.253 72 P C -0.405 176.604 177.300 -0.485 0.000 1.459 72 P CA 0.024 62.844 63.100 -0.468 0.000 0.908 72 P CB -0.123 31.224 31.700 -0.589 0.000 1.470 73 F N 0.622 120.630 119.950 0.098 0.000 2.311 73 F HA 0.550 5.077 4.527 -0.000 0.000 0.371 73 F C 1.252 177.286 175.800 0.390 0.000 1.083 73 F CA -0.793 57.328 58.000 0.201 0.000 1.113 73 F CB 1.099 40.182 39.000 0.138 0.000 1.349 73 F HN -0.141 nan 8.300 nan 0.000 0.470 74 G N 0.965 109.981 108.800 0.360 0.000 2.461 74 G HA2 0.670 4.630 3.960 -0.000 0.000 0.329 74 G HA3 0.670 4.630 3.960 -0.000 0.000 0.329 74 G C -1.149 173.690 174.900 -0.103 0.000 1.170 74 G CA -0.928 44.243 45.100 0.119 0.000 0.935 74 G HN 0.738 nan 8.290 nan 0.000 0.492 75 A N 0.960 123.716 122.820 -0.107 0.000 2.289 75 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 75 A C -0.195 177.355 177.584 -0.056 0.000 1.208 75 A CA -0.529 51.509 52.037 0.003 0.000 0.845 75 A CB 0.327 19.361 19.000 0.055 0.000 1.125 75 A HN 0.731 nan 8.150 nan 0.000 0.517 76 H N 1.214 120.579 119.070 0.492 0.000 2.824 76 H HA 0.468 5.024 4.556 -0.000 0.000 0.345 76 H C -0.675 174.634 175.328 -0.032 0.000 1.252 76 H CA -0.797 55.345 56.048 0.157 0.000 1.246 76 H CB 1.552 31.336 29.762 0.038 0.000 1.908 76 H HN 0.704 nan 8.280 nan 0.000 0.601 77 N N 0.300 118.993 118.700 -0.011 0.000 2.432 77 N HA 0.304 5.044 4.740 -0.000 0.000 0.292 77 N C -2.614 172.821 175.510 -0.125 0.000 1.193 77 N CA -1.801 51.226 53.050 -0.038 0.000 0.878 77 N CB 0.664 39.205 38.487 0.090 0.000 1.252 77 N HN 0.188 nan 8.380 nan 0.000 0.520 78 P HA 0.074 nan 4.420 nan 0.000 0.264 78 P C 0.683 177.902 177.300 -0.135 0.000 1.183 78 P CA 0.935 63.846 63.100 -0.315 0.000 0.763 78 P CB 0.376 31.552 31.700 -0.873 0.000 0.807 79 G N 2.243 111.002 108.800 -0.068 0.000 2.268 79 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.240 79 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.240 79 G C 1.085 176.000 174.900 0.025 0.000 1.010 79 G CA 0.145 45.272 45.100 0.046 0.000 0.618 79 G HN 0.541 nan 8.290 nan 0.000 0.516 80 Q N -0.413 119.331 119.800 -0.094 0.000 2.250 80 Q HA 0.180 4.520 4.340 -0.000 0.000 0.200 80 Q C 2.511 178.411 176.000 -0.166 0.000 0.941 80 Q CA 0.767 56.421 55.803 -0.248 0.000 0.872 80 Q CB 0.037 28.476 28.738 -0.499 0.000 0.965 80 Q HN 0.566 nan 8.270 nan 0.000 0.480 81 R N 1.591 122.029 120.500 -0.103 0.000 2.152 81 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 81 R C 1.925 178.201 176.300 -0.041 0.000 1.117 81 R CA 1.510 57.582 56.100 -0.047 0.000 0.981 81 R CB 0.090 30.379 30.300 -0.018 0.000 0.870 81 R HN 0.332 nan 8.270 nan 0.000 0.451 82 E N 0.243 120.417 120.200 -0.042 0.000 2.435 82 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 82 E C 0.001 176.571 176.600 -0.050 0.000 1.029 82 E CA 0.038 56.417 56.400 -0.036 0.000 0.865 82 E CB 0.004 29.693 29.700 -0.017 0.000 0.833 82 E HN 0.295 nan 8.360 nan 0.000 0.510 83 L N 3.435 124.627 121.223 -0.051 0.000 2.380 83 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 83 L C -1.914 174.901 176.870 -0.091 0.000 1.138 83 L CA -2.238 52.575 54.840 -0.046 0.000 0.832 83 L CB 0.219 42.263 42.059 -0.024 0.000 1.124 83 L HN -0.018 nan 8.230 nan 0.000 0.454 84 P HA -0.043 nan 4.420 nan 0.000 0.264 84 P C -0.217 176.835 177.300 -0.413 0.000 1.193 84 P CA 0.080 62.849 63.100 -0.553 0.000 0.763 84 P CB 0.302 31.544 31.700 -0.763 0.000 0.810 85 F N -1.138 118.833 119.950 0.034 0.000 2.914 85 F HA -0.222 4.305 4.527 -0.000 0.000 0.304 85 F C 1.153 176.993 175.800 0.066 0.000 0.712 85 F CA -0.084 57.894 58.000 -0.037 0.000 1.211 85 F CB -2.698 36.113 39.000 -0.314 0.000 1.515 85 F HN 0.328 nan 8.300 nan 0.000 0.350 86 C N 3.449 122.849 119.300 0.167 0.000 2.576 86 C HA 0.557 5.017 4.460 -0.000 0.000 0.401 86 C C 0.616 175.627 174.990 0.035 0.000 1.314 86 C CA -0.671 58.370 59.018 0.039 0.000 1.855 86 C CB -0.839 26.832 27.740 -0.114 0.000 2.537 86 C HN 0.231 nan 8.230 nan 0.000 0.578 87 I N 6.805 127.413 120.570 0.064 0.000 2.359 87 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 87 I C 0.201 176.503 176.117 0.309 0.000 1.018 87 I CA -0.161 61.247 61.300 0.180 0.000 1.173 87 I CB 0.475 38.609 38.000 0.222 0.000 1.326 87 I HN 0.758 nan 8.210 nan 0.000 0.462 88 H N 5.527 124.727 119.070 0.217 0.000 2.690 88 H HA 0.427 4.983 4.556 -0.000 0.000 0.314 88 H C -0.657 174.802 175.328 0.218 0.000 1.069 88 H CA 0.165 56.377 56.048 0.273 0.000 1.436 88 H CB 0.838 30.704 29.762 0.172 0.000 1.462 88 H HN 0.518 nan 8.280 nan 0.000 0.511 89 T N 6.568 120.860 114.554 -0.437 0.000 2.770 89 T HA 0.340 4.690 4.350 -0.000 0.000 0.283 89 T C 0.259 174.636 174.700 -0.538 0.000 0.988 89 T CA -0.860 61.050 62.100 -0.316 0.000 0.957 89 T CB 0.531 69.427 68.868 0.047 0.000 0.930 89 T HN 0.597 nan 8.240 nan 0.000 0.443 90 R N 1.402 121.702 120.500 -0.332 0.000 2.698 90 R HA 0.051 4.391 4.340 -0.000 0.000 0.266 90 R C 0.920 177.224 176.300 0.006 0.000 1.026 90 R CA -0.178 55.872 56.100 -0.084 0.000 1.102 90 R CB 0.310 30.623 30.300 0.021 0.000 0.978 90 R HN 0.689 nan 8.270 nan 0.000 0.436 91 Y N 2.258 122.540 120.300 -0.030 0.000 2.151 91 Y HA -0.327 4.223 4.550 -0.000 0.000 0.284 91 Y C 2.110 178.001 175.900 -0.015 0.000 1.166 91 Y CA 2.288 60.364 58.100 -0.041 0.000 1.163 91 Y CB -0.150 38.287 38.460 -0.038 0.000 0.974 91 Y HN 0.777 nan 8.280 nan 0.000 0.511 92 A N -1.197 121.733 122.820 0.184 0.000 1.972 92 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 92 A C 2.185 179.788 177.584 0.032 0.000 1.169 92 A CA 2.146 54.253 52.037 0.116 0.000 0.635 92 A CB -1.126 17.936 19.000 0.104 0.000 0.810 92 A HN 0.513 nan 8.150 nan 0.000 0.446 93 T N -0.144 114.411 114.554 0.002 0.000 2.770 93 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 93 T C 2.053 176.754 174.700 0.002 0.000 1.039 93 T CA 1.515 63.597 62.100 -0.030 0.000 1.142 93 T CB -0.246 68.575 68.868 -0.079 0.000 0.868 93 T HN 0.619 nan 8.240 nan 0.000 0.435 94 Q N 0.808 120.616 119.800 0.014 0.000 2.096 94 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 94 Q C 2.456 178.515 176.000 0.099 0.000 0.982 94 Q CA 1.443 57.333 55.803 0.145 0.000 0.850 94 Q CB -0.204 28.492 28.738 -0.071 0.000 0.901 94 Q HN 0.573 nan 8.270 nan 0.000 0.422 95 Q N 0.179 119.928 119.800 -0.085 0.000 2.119 95 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 95 Q C 2.023 178.054 176.000 0.053 0.000 0.972 95 Q CA 1.224 57.004 55.803 -0.037 0.000 0.847 95 Q CB -0.124 28.597 28.738 -0.029 0.000 0.903 95 Q HN 0.378 nan 8.270 nan 0.000 0.433 96 A N 0.905 123.751 122.820 0.044 0.000 1.883 96 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 96 A C 1.994 179.606 177.584 0.046 0.000 1.186 96 A CA 1.516 53.575 52.037 0.036 0.000 0.624 96 A CB -0.747 18.258 19.000 0.009 0.000 0.822 96 A HN 0.489 nan 8.150 nan 0.000 0.444 97 I N -1.000 119.614 120.570 0.073 0.000 2.127 97 I HA -0.261 3.908 4.170 -0.000 0.000 0.241 97 I C 2.437 178.624 176.117 0.118 0.000 1.075 97 I CA 1.471 62.816 61.300 0.075 0.000 1.334 97 I CB -0.322 37.729 38.000 0.084 0.000 1.040 97 I HN 0.384 nan 8.210 nan 0.000 0.405 98 L N 0.809 122.183 121.223 0.252 0.000 2.083 98 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 98 L C 2.345 179.251 176.870 0.060 0.000 1.083 98 L CA 1.839 56.808 54.840 0.215 0.000 0.752 98 L CB -0.594 41.622 42.059 0.262 0.000 0.899 98 L HN 0.200 nan 8.230 nan 0.000 0.433 99 E N -0.577 119.656 120.200 0.056 0.000 2.058 99 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 99 E C 1.761 178.356 176.600 -0.008 0.000 0.997 99 E CA 1.491 57.909 56.400 0.030 0.000 0.801 99 E CB -0.125 29.611 29.700 0.060 0.000 0.746 99 E HN 0.546 nan 8.360 nan 0.000 0.450 100 D N 0.386 120.786 120.400 -0.000 0.000 2.117 100 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 100 D C 1.969 178.243 176.300 -0.042 0.000 0.982 100 D CA 0.791 54.781 54.000 -0.015 0.000 0.828 100 D CB -0.157 40.636 40.800 -0.012 0.000 0.967 100 D HN 0.176 nan 8.370 nan 0.000 0.464 101 I N 0.304 120.846 120.570 -0.047 0.000 2.179 101 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 101 I C 2.383 178.430 176.117 -0.117 0.000 1.088 101 I CA 0.655 61.919 61.300 -0.060 0.000 1.357 101 I CB -0.111 37.863 38.000 -0.043 0.000 1.051 101 I HN -0.111 nan 8.210 nan 0.000 0.409 102 V N 0.759 120.538 119.914 -0.225 0.000 2.358 102 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 102 V C 2.648 178.397 176.094 -0.575 0.000 1.047 102 V CA 2.121 64.093 62.300 -0.547 0.000 1.035 102 V CB -0.776 30.600 31.823 -0.745 0.000 0.658 102 V HN 0.609 nan 8.190 nan 0.000 0.452 103 S N -0.295 115.202 115.700 -0.339 0.000 2.368 103 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 103 S C 2.078 176.655 174.600 -0.038 0.000 1.030 103 S CA 1.840 59.949 58.200 -0.151 0.000 0.999 103 S CB -0.601 62.619 63.200 0.033 0.000 0.844 103 S HN 0.493 nan 8.310 nan 0.000 0.459 104 S N 2.260 117.943 115.700 -0.027 0.000 2.345 104 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 104 S C 1.873 176.525 174.600 0.085 0.000 1.031 104 S CA 1.404 59.621 58.200 0.029 0.000 0.996 104 S CB -0.666 62.545 63.200 0.018 0.000 0.882 104 S HN 0.462 nan 8.310 nan 0.000 0.445 105 L N 0.842 122.130 121.223 0.109 0.000 2.079 105 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 105 L C 2.611 179.683 176.870 0.338 0.000 1.081 105 L CA 1.415 56.442 54.840 0.312 0.000 0.752 105 L CB -0.682 41.580 42.059 0.340 0.000 0.896 105 L HN 0.472 nan 8.230 nan 0.000 0.433 106 H N -0.226 118.895 119.070 0.086 0.000 2.326 106 H HA -0.120 4.435 4.556 -0.000 0.000 0.301 106 H C 2.275 177.647 175.328 0.074 0.000 1.081 106 H CA 1.780 57.897 56.048 0.115 0.000 1.334 106 H CB 0.258 29.962 29.762 -0.097 0.000 1.385 106 H HN 0.090 nan 8.280 nan 0.000 0.504 107 V N 1.270 121.287 119.914 0.171 0.000 2.594 107 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 107 V C 2.137 178.217 176.094 -0.023 0.000 1.069 107 V CA 1.855 64.209 62.300 0.091 0.000 1.082 107 V CB -0.372 31.504 31.823 0.089 0.000 0.680 107 V HN 0.479 nan 8.190 nan 0.000 0.469 108 Q N -0.579 119.188 119.800 -0.055 0.000 2.472 108 Q HA 0.173 4.513 4.340 -0.000 0.000 0.208 108 Q C 1.712 177.415 176.000 -0.495 0.000 0.958 108 Q CA 0.726 56.404 55.803 -0.209 0.000 0.932 108 Q CB 0.328 29.003 28.738 -0.104 0.000 1.007 108 Q HN 0.715 nan 8.270 nan 0.000 0.508 109 G N -0.139 108.430 108.800 -0.385 0.000 2.176 109 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 109 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 109 G C -0.235 174.426 174.900 -0.399 0.000 0.986 109 G CA -0.509 44.348 45.100 -0.404 0.000 0.643 109 G HN 0.197 nan 8.290 nan 0.000 0.522 110 F N 0.352 120.280 119.950 -0.036 0.000 2.389 110 F HA 0.728 5.255 4.527 -0.000 0.000 0.337 110 F C 1.524 177.230 175.800 -0.157 0.000 1.112 110 F CA -0.779 57.185 58.000 -0.061 0.000 1.192 110 F CB 0.981 39.977 39.000 -0.007 0.000 1.185 110 F HN -0.142 nan 8.300 nan 0.000 0.552 111 R N 1.127 121.522 120.500 -0.175 0.000 2.549 111 R HA 0.219 4.559 4.340 -0.000 0.000 0.361 111 R C -0.817 175.034 176.300 -0.747 0.000 0.969 111 R CA -0.195 55.611 56.100 -0.490 0.000 1.158 111 R CB 0.416 30.608 30.300 -0.180 0.000 1.456 111 R HN 0.603 nan 8.270 nan 0.000 0.540 112 K N 0.853 120.855 120.400 -0.662 0.000 2.581 112 K HA 0.421 4.741 4.320 -0.000 0.000 0.249 112 K C -1.578 174.807 176.600 -0.358 0.000 0.966 112 K CA -0.754 55.259 56.287 -0.457 0.000 0.811 112 K CB 2.548 34.911 32.500 -0.228 0.000 1.223 112 K HN -0.196 nan 8.250 nan 0.000 0.438 113 L N 3.581 124.660 121.223 -0.241 0.000 2.438 113 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 113 L C -1.965 174.870 176.870 -0.059 0.000 0.972 113 L CA -0.870 53.920 54.840 -0.083 0.000 0.831 113 L CB 1.792 43.948 42.059 0.161 0.000 1.273 113 L HN 0.659 nan 8.230 nan 0.000 0.405 114 L N 6.033 127.199 121.223 -0.094 0.000 2.287 114 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 114 L C -0.881 175.955 176.870 -0.057 0.000 1.022 114 L CA -0.057 54.751 54.840 -0.053 0.000 0.814 114 L CB 1.112 43.161 42.059 -0.017 0.000 1.217 114 L HN 0.569 nan 8.230 nan 0.000 0.420 115 I N 6.003 126.525 120.570 -0.079 0.000 2.337 115 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 115 I C -0.605 175.470 176.117 -0.070 0.000 1.046 115 I CA -0.336 60.880 61.300 -0.140 0.000 1.324 115 I CB 1.058 38.792 38.000 -0.443 0.000 1.409 115 I HN 0.449 nan 8.210 nan 0.000 0.494 116 L N 7.162 128.400 121.223 0.025 0.000 2.283 116 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 116 L C 0.152 177.139 176.870 0.196 0.000 1.033 116 L CA 0.308 55.214 54.840 0.110 0.000 0.848 116 L CB 1.152 43.298 42.059 0.145 0.000 1.226 116 L HN 0.561 nan 8.230 nan 0.000 0.429 117 S N 2.471 118.295 115.700 0.207 0.000 2.586 117 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 117 S C 1.025 175.893 174.600 0.446 0.000 1.281 117 S CA 0.006 58.412 58.200 0.344 0.000 1.035 117 S CB 1.255 64.673 63.200 0.363 0.000 0.962 117 S HN 0.813 nan 8.310 nan 0.000 0.512 118 G N 1.768 110.921 108.800 0.589 0.000 3.277 118 G HA2 0.181 4.141 3.960 -0.000 0.000 0.243 118 G HA3 0.181 4.141 3.960 -0.000 0.000 0.243 118 G C -0.143 175.234 174.900 0.796 0.000 1.107 118 G CA -0.092 45.483 45.100 0.792 0.000 0.771 118 G HN 0.784 nan 8.290 nan 0.000 0.544 119 H N -0.847 118.542 119.070 0.532 0.000 2.924 119 H HA 0.481 5.037 4.556 -0.000 0.000 0.333 119 H C 1.255 176.788 175.328 0.341 0.000 0.979 119 H CA -0.323 55.974 56.048 0.415 0.000 1.326 119 H CB 1.383 31.333 29.762 0.313 0.000 1.600 119 H HN -0.059 nan 8.280 nan 0.000 0.520 120 G N 2.565 111.400 108.800 0.058 0.000 2.448 120 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 120 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 120 G C 1.599 176.331 174.900 -0.281 0.000 1.127 120 G CA 0.514 45.638 45.100 0.039 0.000 0.766 120 G HN 0.737 nan 8.290 nan 0.000 0.552 121 G N 0.327 108.625 108.800 -0.835 0.000 2.498 121 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 121 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 121 G C 0.715 175.409 174.900 -0.343 0.000 1.119 121 G CA -0.115 44.640 45.100 -0.574 0.000 0.766 121 G HN 0.335 nan 8.290 nan 0.000 0.552 122 N N 1.496 119.996 118.700 -0.333 0.000 2.514 122 N HA 0.215 4.955 4.740 -0.000 0.000 0.277 122 N C -0.826 174.326 175.510 -0.597 0.000 1.126 122 N CA 0.083 52.855 53.050 -0.463 0.000 0.978 122 N CB 0.919 39.182 38.487 -0.373 0.000 1.106 122 N HN 0.062 nan 8.380 nan 0.000 0.461 123 N N 1.529 119.738 118.700 -0.818 0.000 2.430 123 N HA 0.294 5.034 4.740 -0.000 0.000 0.290 123 N C -0.505 174.597 175.510 -0.679 0.000 1.063 123 N CA -0.276 52.461 53.050 -0.521 0.000 0.883 123 N CB 1.233 39.582 38.487 -0.230 0.000 1.465 123 N HN 0.355 nan 8.380 nan 0.000 0.493 124 F N 0.864 120.754 119.950 -0.100 0.000 2.706 124 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 124 F C 1.880 177.669 175.800 -0.018 0.000 1.096 124 F CA -0.201 57.725 58.000 -0.123 0.000 1.219 124 F CB 0.603 39.491 39.000 -0.186 0.000 1.051 124 F HN 0.209 nan 8.300 nan 0.000 0.568 125 K N 0.946 121.419 120.400 0.121 0.000 2.026 125 K HA -0.005 4.314 4.320 -0.000 0.000 0.208 125 K C 1.723 178.389 176.600 0.110 0.000 1.048 125 K CA 0.876 57.219 56.287 0.094 0.000 0.929 125 K CB -0.629 31.896 32.500 0.042 0.000 0.713 125 K HN 0.304 nan 8.250 nan 0.000 0.439 129 R N 1.482 122.012 120.500 0.049 0.000 2.081 129 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 129 R C 1.293 177.606 176.300 0.022 0.000 1.131 129 R CA 2.073 58.172 56.100 -0.002 0.000 0.960 129 R CB -0.203 30.140 30.300 0.072 0.000 0.856 129 R HN 0.351 nan 8.270 nan 0.000 0.436 130 D N 0.635 121.115 120.400 0.134 0.000 2.144 130 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 130 D C 1.938 178.335 176.300 0.161 0.000 0.978 130 D CA 0.966 55.087 54.000 0.202 0.000 0.833 130 D CB -0.113 40.792 40.800 0.174 0.000 0.961 130 D HN 0.169 nan 8.370 nan 0.000 0.470 131 L N 0.578 121.873 121.223 0.119 0.000 2.201 131 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 131 L C 2.396 179.339 176.870 0.121 0.000 1.105 131 L CA 0.700 55.630 54.840 0.151 0.000 0.775 131 L CB -0.281 41.860 42.059 0.137 0.000 0.913 131 L HN -0.029 nan 8.230 nan 0.000 0.440 132 A N -0.204 122.600 122.820 -0.026 0.000 1.972 132 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 132 A C 1.890 179.345 177.584 -0.214 0.000 1.169 132 A CA 1.445 53.390 52.037 -0.152 0.000 0.635 132 A CB -0.552 18.247 19.000 -0.335 0.000 0.810 132 A HN 0.333 nan 8.150 nan 0.000 0.446 133 F N -0.085 119.901 119.950 0.059 0.000 2.335 133 F HA 0.063 4.590 4.527 -0.000 0.000 0.296 133 F C 2.347 178.119 175.800 -0.046 0.000 1.091 133 F CA 0.981 58.990 58.000 0.015 0.000 1.399 133 F CB -0.408 38.596 39.000 0.007 0.000 1.067 133 F HN 0.274 nan 8.300 nan 0.000 0.520 134 E N -1.149 119.090 120.200 0.065 0.000 2.107 134 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 134 E C -0.171 176.145 176.600 -0.473 0.000 0.982 134 E CA 1.049 57.310 56.400 -0.232 0.000 0.809 134 E CB -0.040 29.467 29.700 -0.322 0.000 0.756 134 E HN 0.368 nan 8.360 nan 0.000 0.459 135 Y N -0.145 120.146 120.300 -0.015 0.000 2.658 135 Y HA 0.199 4.749 4.550 -0.000 0.000 0.362 135 Y C -1.901 174.058 175.900 0.098 0.000 1.017 135 Y CA -2.014 56.074 58.100 -0.020 0.000 1.134 135 Y CB 1.153 39.554 38.460 -0.098 0.000 1.144 135 Y HN 0.044 nan 8.280 nan 0.000 0.655 136 P HA -0.132 nan 4.420 nan 0.000 0.225 136 P C 0.536 177.947 177.300 0.185 0.000 1.148 136 P CA 1.380 64.570 63.100 0.150 0.000 0.779 136 P CB 0.375 32.145 31.700 0.118 0.000 0.780 137 D N -1.816 118.740 120.400 0.261 0.000 2.342 137 D HA -0.000 4.640 4.640 -0.000 0.000 0.221 137 D C -0.373 176.095 176.300 0.280 0.000 1.101 137 D CA -0.553 53.592 54.000 0.242 0.000 0.837 137 D CB -0.759 40.186 40.800 0.242 0.000 0.938 137 D HN 0.100 nan 8.370 nan 0.000 0.508 138 F N 1.301 121.364 119.950 0.189 0.000 2.403 138 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 138 F C -0.937 174.918 175.800 0.091 0.000 1.119 138 F CA -1.533 56.562 58.000 0.159 0.000 1.007 138 F CB 1.370 40.496 39.000 0.211 0.000 1.194 138 F HN -0.200 nan 8.300 nan 0.000 0.443 139 L N 7.680 128.864 121.223 -0.066 0.000 2.281 139 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 139 L C -1.003 175.882 176.870 0.024 0.000 1.074 139 L CA 0.092 54.929 54.840 -0.004 0.000 0.817 139 L CB 0.243 42.265 42.059 -0.062 0.000 1.168 139 L HN 0.480 nan 8.230 nan 0.000 0.434 140 I N 5.660 126.303 120.570 0.121 0.000 2.418 140 I HA 0.616 4.786 4.170 -0.000 0.000 0.287 140 I C -0.091 176.056 176.117 0.050 0.000 1.008 140 I CA -0.622 60.747 61.300 0.114 0.000 1.104 140 I CB 1.641 39.744 38.000 0.171 0.000 1.264 140 I HN 0.755 nan 8.210 nan 0.000 0.438 141 A N 4.918 127.750 122.820 0.020 0.000 2.320 141 A HA 0.965 5.285 4.320 -0.000 0.000 0.334 141 A C -0.580 177.002 177.584 -0.004 0.000 1.147 141 A CA -0.529 51.516 52.037 0.013 0.000 0.820 141 A CB 1.564 20.572 19.000 0.014 0.000 1.218 141 A HN 0.814 nan 8.150 nan 0.000 0.482 142 A N 0.007 122.830 122.820 0.004 0.000 2.414 142 A HA 0.913 5.233 4.320 -0.000 0.000 0.306 142 A C -0.389 177.202 177.584 0.011 0.000 1.054 142 A CA 0.025 52.057 52.037 -0.008 0.000 0.724 142 A CB 1.457 20.480 19.000 0.038 0.000 1.267 142 A HN 2.517 nan 8.150 nan 0.000 0.418 143 A N 1.972 124.795 122.820 0.005 0.000 2.547 143 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 143 A C -1.199 176.351 177.584 -0.056 0.000 1.056 143 A CA -0.789 51.236 52.037 -0.021 0.000 0.688 143 A CB 1.071 20.070 19.000 -0.002 0.000 1.282 143 A HN 0.714 nan 8.150 nan 0.000 0.400 144 N N 2.838 121.412 118.700 -0.211 0.000 2.472 144 N HA 0.113 4.853 4.740 -0.000 0.000 0.277 144 N C 1.308 176.496 175.510 -0.537 0.000 1.081 144 N CA -0.329 52.404 53.050 -0.529 0.000 0.973 144 N CB 0.894 38.709 38.487 -1.120 0.000 1.105 144 N HN 0.947 nan 8.380 nan 0.000 0.470 145 W N 3.819 124.920 121.300 -0.331 0.000 2.363 145 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 145 W C 0.788 177.251 176.519 -0.094 0.000 1.212 145 W CA 0.502 57.773 57.345 -0.123 0.000 1.260 145 W CB -0.822 28.658 29.460 0.034 0.000 1.131 145 W HN 0.485 nan 8.180 nan 0.000 0.530 146 F N 1.048 120.459 119.950 -0.898 0.000 2.816 146 F HA 0.293 4.820 4.527 -0.000 0.000 0.302 146 F C 1.461 177.132 175.800 -0.215 0.000 1.178 146 F CA 0.433 57.947 58.000 -0.809 0.000 1.421 146 F CB -0.993 37.303 39.000 -1.174 0.000 1.114 146 F HN -0.077 nan 8.300 nan 0.000 0.573 147 E N -0.016 119.999 120.200 -0.309 0.000 2.511 147 E HA 0.085 4.435 4.350 -0.000 0.000 0.209 147 E C 1.999 178.581 176.600 -0.030 0.000 0.986 147 E CA 0.022 56.365 56.400 -0.094 0.000 0.974 147 E CB 0.418 30.016 29.700 -0.170 0.000 1.030 147 E HN 0.322 nan 8.360 nan 0.000 0.490 148 V N 0.869 120.761 119.914 -0.037 0.000 2.407 148 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 148 V C 0.892 176.999 176.094 0.020 0.000 1.055 148 V CA 1.089 63.383 62.300 -0.011 0.000 1.049 148 V CB 0.110 31.928 31.823 -0.009 0.000 0.662 148 V HN -0.027 nan 8.190 nan 0.000 0.455 149 V N -0.624 119.322 119.914 0.054 0.000 2.638 149 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 149 V C -0.107 176.161 176.094 0.291 0.000 1.052 149 V CA -0.561 61.819 62.300 0.133 0.000 0.885 149 V CB 1.844 33.697 31.823 0.049 0.000 0.999 149 V HN 0.246 nan 8.190 nan 0.000 0.424 150 S N 6.078 121.940 115.700 0.269 0.000 2.537 150 S HA 0.199 4.669 4.470 -0.000 0.000 0.286 150 S C -1.001 173.807 174.600 0.347 0.000 1.299 150 S CA -0.660 57.704 58.200 0.274 0.000 1.067 150 S CB 0.995 64.314 63.200 0.199 0.000 0.864 150 S HN 0.690 nan 8.310 nan 0.000 0.494 151 P HA -0.006 nan 4.420 nan 0.000 0.225 151 P C -0.440 176.994 177.300 0.224 0.000 1.156 151 P CA 0.474 63.619 63.100 0.075 0.000 0.787 151 P CB -0.024 31.704 31.700 0.047 0.000 0.802 152 K N 0.767 121.276 120.400 0.183 0.000 2.437 152 K HA 0.204 4.524 4.320 -0.000 0.000 0.277 152 K C 1.325 177.978 176.600 0.089 0.000 1.073 152 K CA 0.986 57.346 56.287 0.123 0.000 1.105 152 K CB -0.585 31.972 32.500 0.095 0.000 0.881 152 K HN 0.223 nan 8.250 nan 0.000 0.475 153 G N 2.524 111.322 108.800 -0.003 0.000 2.339 153 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.209 153 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.209 153 G C 0.554 175.254 174.900 -0.333 0.000 1.015 153 G CA -0.338 44.663 45.100 -0.165 0.000 0.635 153 G HN 0.607 nan 8.290 nan 0.000 0.499 154 Y N 0.094 120.218 120.300 -0.293 0.000 2.503 154 Y HA 0.602 5.152 4.550 -0.000 0.000 0.278 154 Y C 0.837 176.109 175.900 -1.047 0.000 1.111 154 Y CA 0.400 58.087 58.100 -0.688 0.000 1.270 154 Y CB 0.345 38.253 38.460 -0.919 0.000 1.063 154 Y HN 0.210 nan 8.280 nan 0.000 0.548 155 F N -1.286 118.674 119.950 0.016 0.000 2.613 155 F HA 0.339 4.866 4.527 -0.000 0.000 0.314 155 F C 0.874 176.667 175.800 -0.012 0.000 1.075 155 F CA -1.414 56.583 58.000 -0.005 0.000 0.945 155 F CB 1.497 40.477 39.000 -0.032 0.000 1.310 155 F HN -0.282 nan 8.300 nan 0.000 0.467 156 E N 0.777 121.084 120.200 0.179 0.000 2.127 156 E HA 0.200 4.550 4.350 -0.000 0.000 0.191 156 E C 0.487 177.132 176.600 0.074 0.000 0.964 156 E CA 0.283 56.734 56.400 0.086 0.000 0.832 156 E CB 0.118 29.855 29.700 0.061 0.000 0.790 156 E HN 0.567 nan 8.360 nan 0.000 0.465 157 A N 1.367 124.235 122.820 0.081 0.000 2.567 157 A HA 0.139 4.458 4.320 -0.000 0.000 0.240 157 A C 1.136 178.742 177.584 0.037 0.000 1.053 157 A CA 0.911 52.973 52.037 0.040 0.000 0.755 157 A CB 0.110 19.121 19.000 0.019 0.000 0.978 157 A HN 0.383 nan 8.150 nan 0.000 0.507 158 E N 2.835 123.045 120.200 0.018 0.000 2.051 158 E HA 0.071 4.421 4.350 -0.000 0.000 0.189 158 E C 0.641 177.244 176.600 0.005 0.000 0.979 158 E CA 1.065 57.474 56.400 0.015 0.000 0.803 158 E CB -0.414 29.290 29.700 0.006 0.000 0.761 158 E HN 0.783 nan 8.360 nan 0.000 0.451 159 I N 1.633 122.197 120.570 -0.010 0.000 2.352 159 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 159 I C -0.693 175.406 176.117 -0.029 0.000 1.036 159 I CA -0.117 61.168 61.300 -0.024 0.000 1.336 159 I CB 1.286 39.262 38.000 -0.041 0.000 1.407 159 I HN 0.134 nan 8.210 nan 0.000 0.497 160 D N 5.188 125.567 120.400 -0.034 0.000 2.934 160 D HA 0.151 4.791 4.640 -0.000 0.000 0.249 160 D C -0.132 176.129 176.300 -0.064 0.000 1.293 160 D CA -0.206 53.760 54.000 -0.058 0.000 0.812 160 D CB 0.607 41.360 40.800 -0.078 0.000 1.439 160 D HN 0.367 nan 8.370 nan 0.000 0.555 161 D N -0.149 120.231 120.400 -0.034 0.000 2.394 161 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 161 D C 0.027 176.364 176.300 0.061 0.000 0.990 161 D CA 0.525 54.520 54.000 -0.009 0.000 0.902 161 D CB 0.522 41.331 40.800 0.015 0.000 1.038 161 D HN 0.465 nan 8.370 nan 0.000 0.499 162 H N -1.023 118.033 119.070 -0.024 0.000 3.128 162 H HA 0.496 5.052 4.556 -0.000 0.000 0.336 162 H C -0.490 174.875 175.328 0.063 0.000 1.026 162 H CA -0.047 56.021 56.048 0.033 0.000 1.376 162 H CB 0.972 30.831 29.762 0.162 0.000 1.882 162 H HN -0.003 nan 8.280 nan 0.000 0.479 163 A N 2.714 125.341 122.820 -0.322 0.000 2.860 163 A HA -0.122 4.198 4.320 -0.000 0.000 0.267 163 A C 1.006 178.609 177.584 0.031 0.000 1.421 163 A CA 1.568 53.524 52.037 -0.135 0.000 0.831 163 A CB -1.955 16.899 19.000 -0.244 0.000 1.041 163 A HN 1.232 nan 8.150 nan 0.000 0.623 164 G N -1.626 107.164 108.800 -0.017 0.000 2.695 164 G HA2 0.494 4.454 3.960 -0.000 0.000 0.213 164 G HA3 0.494 4.454 3.960 -0.000 0.000 0.213 164 G C 0.596 175.460 174.900 -0.059 0.000 1.406 164 G CA 0.548 45.633 45.100 -0.026 0.000 1.049 164 G HN 0.518 nan 8.290 nan 0.000 0.573 165 E N -0.604 119.519 120.200 -0.128 0.000 2.077 165 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 165 E C 2.667 178.974 176.600 -0.488 0.000 0.989 165 E CA 1.681 57.976 56.400 -0.174 0.000 0.800 165 E CB -0.100 29.550 29.700 -0.083 0.000 0.746 165 E HN 0.440 nan 8.360 nan 0.000 0.452 166 S N 0.462 115.646 115.700 -0.859 0.000 2.338 166 S HA -0.187 4.283 4.470 -0.000 0.000 0.218 166 S C 1.937 176.391 174.600 -0.244 0.000 1.032 166 S CA 1.188 58.648 58.200 -1.234 0.000 0.999 166 S CB -0.484 62.105 63.200 -1.019 0.000 0.905 166 S HN 0.279 nan 8.310 nan 0.000 0.439 167 E N 0.858 121.039 120.200 -0.032 0.000 2.085 167 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 167 E C 2.225 178.903 176.600 0.129 0.000 0.994 167 E CA 1.662 58.174 56.400 0.187 0.000 0.801 167 E CB -0.421 29.381 29.700 0.170 0.000 0.743 167 E HN 0.612 nan 8.360 nan 0.000 0.453 168 T N 0.299 114.896 114.554 0.071 0.000 2.746 168 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 168 T C 2.098 176.877 174.700 0.132 0.000 1.039 168 T CA 1.352 63.521 62.100 0.115 0.000 1.142 168 T CB -0.141 68.855 68.868 0.214 0.000 0.866 168 T HN 0.044 nan 8.240 nan 0.000 0.444 169 S N 0.553 116.328 115.700 0.125 0.000 2.368 169 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 169 S C 1.301 176.042 174.600 0.234 0.000 1.029 169 S CA 0.230 58.557 58.200 0.211 0.000 0.988 169 S CB -0.237 63.186 63.200 0.371 0.000 0.838 169 S HN 0.259 nan 8.310 nan 0.000 0.462 174 Y N 1.078 121.225 120.300 -0.254 0.000 2.337 174 Y HA 0.224 4.774 4.550 -0.000 0.000 0.293 174 Y C 0.666 176.225 175.900 -0.568 0.000 1.123 174 Y CA 1.609 59.426 58.100 -0.472 0.000 1.201 174 Y CB 0.429 38.725 38.460 -0.272 0.000 1.011 174 Y HN 0.375 nan 8.280 nan 0.000 0.545 175 H N -0.686 118.427 119.070 0.071 0.000 2.562 175 H HA 0.188 4.743 4.556 -0.000 0.000 0.230 175 H C -2.038 173.305 175.328 0.025 0.000 1.415 175 H CA -1.368 54.699 56.048 0.031 0.000 1.454 175 H CB 0.966 30.740 29.762 0.020 0.000 1.716 175 H HN 0.115 nan 8.280 nan 0.000 0.538 176 P HA -0.187 nan 4.420 nan 0.000 0.219 176 P C 1.517 178.862 177.300 0.076 0.000 1.146 176 P CA 1.108 64.255 63.100 0.077 0.000 0.808 176 P CB 0.416 32.145 31.700 0.049 0.000 0.779 177 E N 0.686 120.934 120.200 0.080 0.000 2.338 177 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 177 E C 1.670 178.302 176.600 0.054 0.000 1.007 177 E CA 0.818 57.255 56.400 0.063 0.000 0.849 177 E CB -0.972 28.764 29.700 0.060 0.000 0.774 177 E HN 0.329 nan 8.360 nan 0.000 0.506 178 L N 0.987 122.247 121.223 0.063 0.000 2.592 178 L HA 0.250 4.590 4.340 -0.000 0.000 0.227 178 L C 0.650 177.530 176.870 0.016 0.000 1.127 178 L CA -0.156 54.694 54.840 0.017 0.000 0.884 178 L CB 1.040 43.079 42.059 -0.034 0.000 1.065 178 L HN -0.048 nan 8.230 nan 0.000 0.457 179 V N 0.083 120.023 119.914 0.043 0.000 2.623 179 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 179 V C -1.350 174.797 176.094 0.088 0.000 1.054 179 V CA -0.571 61.761 62.300 0.053 0.000 0.882 179 V CB 2.159 34.010 31.823 0.047 0.000 1.002 179 V HN 0.114 nan 8.190 nan 0.000 0.424 180 N N 5.606 124.372 118.700 0.109 0.000 2.558 180 N HA 0.265 5.005 4.740 -0.000 0.000 0.242 180 N C 0.616 176.208 175.510 0.137 0.000 0.979 180 N CA -0.418 52.694 53.050 0.104 0.000 0.931 180 N CB 1.745 40.279 38.487 0.078 0.000 1.122 180 N HN 0.706 nan 8.380 nan 0.000 0.508 181 L N 3.169 124.467 121.223 0.125 0.000 2.081 181 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 181 L C 1.954 178.827 176.870 0.006 0.000 1.080 181 L CA 1.758 56.653 54.840 0.091 0.000 0.754 181 L CB -0.572 41.530 42.059 0.071 0.000 0.893 181 L HN 0.598 nan 8.230 nan 0.000 0.433 182 A N -1.052 121.782 122.820 0.023 0.000 2.076 182 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 182 A C 2.069 179.653 177.584 0.000 0.000 1.160 182 A CA 1.734 53.774 52.037 0.005 0.000 0.653 182 A CB -0.579 18.431 19.000 0.017 0.000 0.801 182 A HN 0.671 nan 8.150 nan 0.000 0.455 183 E N -0.088 120.127 120.200 0.025 0.000 2.435 183 E HA 0.233 4.583 4.350 -0.000 0.000 0.195 183 E C 0.803 177.407 176.600 0.006 0.000 1.029 183 E CA 0.069 56.493 56.400 0.041 0.000 0.865 183 E CB -0.088 29.668 29.700 0.092 0.000 0.833 183 E HN 0.614 nan 8.360 nan 0.000 0.510 184 A N 1.580 124.329 122.820 -0.119 0.000 2.462 184 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 184 A C 0.720 178.214 177.584 -0.151 0.000 1.076 184 A CA 0.251 52.101 52.037 -0.312 0.000 0.773 184 A CB 0.416 18.919 19.000 -0.828 0.000 1.010 184 A HN 0.192 nan 8.150 nan 0.000 0.493 185 G N 0.265 109.009 108.800 -0.094 0.000 2.580 185 G HA2 0.386 4.346 3.960 -0.000 0.000 0.278 185 G HA3 0.386 4.346 3.960 -0.000 0.000 0.278 185 G C -0.048 174.807 174.900 -0.075 0.000 1.212 185 G CA -0.218 44.849 45.100 -0.055 0.000 0.939 185 G HN 0.621 nan 8.290 nan 0.000 0.513 186 D N -0.511 119.857 120.400 -0.052 0.000 2.348 186 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 186 D C 2.022 178.292 176.300 -0.051 0.000 0.970 186 D CA 1.327 55.295 54.000 -0.053 0.000 0.889 186 D CB -0.147 40.628 40.800 -0.042 0.000 0.912 186 D HN 0.791 nan 8.370 nan 0.000 0.524 187 G N 1.030 109.804 108.800 -0.043 0.000 2.273 187 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 187 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 187 G C -0.003 174.856 174.900 -0.068 0.000 1.047 187 G CA -0.027 45.048 45.100 -0.042 0.000 0.869 187 G HN 0.156 nan 8.290 nan 0.000 0.502 188 E N 0.472 120.630 120.200 -0.071 0.000 2.392 188 E HA 0.417 4.767 4.350 -0.000 0.000 0.264 188 E C 0.756 177.282 176.600 -0.123 0.000 1.024 188 E CA 0.834 57.183 56.400 -0.084 0.000 0.903 188 E CB 1.243 30.901 29.700 -0.069 0.000 0.963 188 E HN 0.742 nan 8.360 nan 0.000 0.432 189 S N 2.272 117.888 115.700 -0.140 0.000 2.568 189 S HA 0.663 5.133 4.470 -0.000 0.000 0.293 189 S C -0.420 174.073 174.600 -0.179 0.000 1.089 189 S CA -1.044 57.038 58.200 -0.197 0.000 0.945 189 S CB 2.214 65.274 63.200 -0.233 0.000 1.077 189 S HN 0.265 nan 8.310 nan 0.000 0.485 190 K N 1.443 121.715 120.400 -0.213 0.000 2.316 190 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 190 K C -2.591 173.852 176.600 -0.261 0.000 0.934 190 K CA -2.027 54.147 56.287 -0.188 0.000 0.802 190 K CB 1.746 34.156 32.500 -0.150 0.000 1.171 190 K HN 0.530 nan 8.250 nan 0.000 0.426 191 P HA 0.234 nan 4.420 nan 0.000 0.282 191 P C -0.646 176.494 177.300 -0.267 0.000 1.287 191 P CA -0.489 62.434 63.100 -0.296 0.000 0.792 191 P CB 0.432 32.042 31.700 -0.149 0.000 1.163 192 F N -0.903 118.991 119.950 -0.094 0.000 2.444 192 F HA 0.281 4.808 4.527 -0.000 0.000 0.331 192 F C 1.930 177.680 175.800 -0.083 0.000 1.167 192 F CA -0.122 57.815 58.000 -0.105 0.000 1.262 192 F CB -0.531 38.401 39.000 -0.113 0.000 1.196 192 F HN 0.359 nan 8.300 nan 0.000 0.583 193 A N 1.864 124.759 122.820 0.125 0.000 2.167 193 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 193 A C 0.787 178.389 177.584 0.030 0.000 1.151 193 A CA 0.518 52.581 52.037 0.044 0.000 0.735 193 A CB -0.828 18.178 19.000 0.010 0.000 0.802 193 A HN 0.554 nan 8.150 nan 0.000 0.467 194 I N 0.295 120.888 120.570 0.039 0.000 2.307 194 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 194 I C 1.460 177.591 176.117 0.023 0.000 1.054 194 I CA -0.453 60.838 61.300 -0.014 0.000 1.218 194 I CB 1.394 39.328 38.000 -0.109 0.000 1.398 194 I HN 0.216 nan 8.210 nan 0.000 0.475 195 A N 4.149 126.980 122.820 0.019 0.000 1.908 195 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 195 A C 2.299 179.903 177.584 0.032 0.000 1.181 195 A CA 1.992 54.047 52.037 0.031 0.000 0.627 195 A CB -0.371 18.638 19.000 0.015 0.000 0.818 195 A HN 0.671 nan 8.150 nan 0.000 0.445 196 S N -0.043 115.662 115.700 0.010 0.000 2.419 196 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 196 S C 1.714 176.324 174.600 0.017 0.000 1.019 196 S CA 1.412 59.618 58.200 0.009 0.000 0.982 196 S CB -0.424 62.771 63.200 -0.008 0.000 0.789 196 S HN 0.523 nan 8.310 nan 0.000 0.490 197 L N 1.480 122.701 121.223 -0.002 0.000 2.109 197 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 197 L C 2.084 179.069 176.870 0.192 0.000 1.086 197 L CA 0.726 55.564 54.840 -0.003 0.000 0.760 197 L CB -0.639 41.235 42.059 -0.309 0.000 0.910 197 L HN 0.265 nan 8.230 nan 0.000 0.437 198 N N 0.537 119.372 118.700 0.225 0.000 2.166 198 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 198 N C 1.549 177.119 175.510 0.099 0.000 1.019 198 N CA 1.216 54.365 53.050 0.166 0.000 0.856 198 N CB -0.125 38.420 38.487 0.097 0.000 0.993 198 N HN 0.453 nan 8.380 nan 0.000 0.426 199 E N 0.745 120.992 120.200 0.077 0.000 2.482 199 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 199 E C -0.110 176.532 176.600 0.069 0.000 1.047 199 E CA 0.114 56.549 56.400 0.059 0.000 0.869 199 E CB 0.090 29.815 29.700 0.041 0.000 0.836 199 E HN 0.242 nan 8.360 nan 0.000 0.520 200 K N -0.995 119.460 120.400 0.091 0.000 3.291 200 K HA -0.185 4.135 4.320 -0.000 0.000 0.290 200 K C 0.821 177.474 176.600 0.088 0.000 1.235 200 K CA 0.337 56.691 56.287 0.111 0.000 0.848 200 K CB -2.194 30.380 32.500 0.124 0.000 1.295 200 K HN 0.030 nan 8.250 nan 0.000 0.497 201 V N -0.175 119.775 119.914 0.060 0.000 2.407 201 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 201 V C 1.219 177.345 176.094 0.052 0.000 1.055 201 V CA 2.156 64.483 62.300 0.044 0.000 1.049 201 V CB -0.332 31.506 31.823 0.024 0.000 0.662 201 V HN 0.598 nan 8.190 nan 0.000 0.455 202 A N -2.354 120.498 122.820 0.053 0.000 2.527 202 A HA 0.640 4.960 4.320 -0.000 0.000 0.293 202 A C -1.934 175.726 177.584 0.127 0.000 1.117 202 A CA -0.564 51.520 52.037 0.077 0.000 0.723 202 A CB 1.077 20.092 19.000 0.026 0.000 1.313 202 A HN 0.266 nan 8.150 nan 0.000 0.411 203 W N 1.484 122.775 121.300 -0.014 0.000 2.429 203 W HA 0.619 5.279 4.660 -0.000 0.000 0.314 203 W C -1.469 175.036 176.519 -0.024 0.000 1.062 203 W CA -0.213 57.136 57.345 0.007 0.000 1.211 203 W CB 1.498 30.974 29.460 0.027 0.000 1.305 203 W HN 0.501 nan 8.180 nan 0.000 0.476 204 V N 8.307 127.709 119.914 -0.853 0.000 2.789 204 V HA 0.457 4.577 4.120 -0.000 0.000 0.311 204 V C -1.864 173.470 176.094 -1.266 0.000 1.073 204 V CA -2.079 59.638 62.300 -0.972 0.000 0.921 204 V CB 2.200 33.605 31.823 -0.697 0.000 1.009 204 V HN 0.458 nan 8.190 nan 0.000 0.426 205 P HA 0.177 nan 4.420 nan 0.000 0.271 205 P C -0.402 176.988 177.300 0.150 0.000 1.216 205 P CA -0.449 62.382 63.100 -0.450 0.000 0.771 205 P CB 0.741 32.366 31.700 -0.125 0.000 0.864 206 R N 3.210 123.865 120.500 0.257 0.000 2.640 206 R HA 0.016 4.356 4.340 -0.000 0.000 0.270 206 R C -0.138 176.428 176.300 0.444 0.000 1.024 206 R CA 0.127 56.383 56.100 0.261 0.000 1.085 206 R CB -0.037 30.279 30.300 0.027 0.000 0.963 206 R HN 0.587 nan 8.270 nan 0.000 0.426 207 H N 4.488 123.648 119.070 0.150 0.000 2.594 207 H HA -0.011 4.545 4.556 -0.000 0.000 0.304 207 H C 0.245 175.671 175.328 0.163 0.000 1.068 207 H CA -0.747 55.404 56.048 0.172 0.000 1.308 207 H CB 0.898 30.727 29.762 0.112 0.000 1.409 207 H HN 0.712 nan 8.280 nan 0.000 0.460 208 W N 2.967 124.292 121.300 0.042 0.000 2.402 208 W HA -0.152 4.508 4.660 -0.000 0.000 0.286 208 W C 1.527 178.051 176.519 0.009 0.000 1.221 208 W CA 1.215 58.560 57.345 0.000 0.000 1.257 208 W CB 0.175 29.616 29.460 -0.031 0.000 1.120 208 W HN 0.775 nan 8.180 nan 0.000 0.551 209 D N -0.215 120.322 120.400 0.228 0.000 2.269 209 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 209 D C 1.430 177.773 176.300 0.072 0.000 0.963 209 D CA 1.032 55.109 54.000 0.129 0.000 0.864 209 D CB -0.446 40.420 40.800 0.111 0.000 0.936 209 D HN 0.168 nan 8.370 nan 0.000 0.505 210 K N 0.019 120.461 120.400 0.070 0.000 2.365 210 K HA 0.306 4.626 4.320 -0.000 0.000 0.195 210 K C 1.839 178.401 176.600 -0.062 0.000 1.079 210 K CA 0.678 56.972 56.287 0.012 0.000 0.979 210 K CB 0.647 33.163 32.500 0.027 0.000 0.929 210 K HN 0.171 nan 8.250 nan 0.000 0.523 211 A N 0.954 123.704 122.820 -0.116 0.000 2.063 211 A HA 0.066 4.386 4.320 -0.000 0.000 0.211 211 A C 1.077 178.484 177.584 -0.295 0.000 1.177 211 A CA 0.787 52.678 52.037 -0.243 0.000 0.759 211 A CB 0.346 19.136 19.000 -0.349 0.000 0.857 211 A HN 0.177 nan 8.150 nan 0.000 0.468 212 T N -2.316 112.068 114.554 -0.283 0.000 2.906 212 T HA 0.483 4.833 4.350 -0.000 0.000 0.295 212 T C 0.450 175.083 174.700 -0.112 0.000 1.075 212 T CA -0.092 61.849 62.100 -0.266 0.000 1.005 212 T CB 1.802 70.385 68.868 -0.476 0.000 1.136 212 T HN -0.084 nan 8.240 nan 0.000 0.498 213 V N 1.800 121.670 119.914 -0.073 0.000 2.690 213 V HA 0.136 4.256 4.120 -0.000 0.000 0.240 213 V C 1.565 177.669 176.094 0.015 0.000 1.078 213 V CA 1.255 63.542 62.300 -0.022 0.000 1.102 213 V CB 0.022 31.829 31.823 -0.026 0.000 0.800 213 V HN 0.973 nan 8.190 nan 0.000 0.479 214 D N -0.277 120.135 120.400 0.020 0.000 2.363 214 D HA 0.089 4.729 4.640 -0.000 0.000 0.214 214 D C 1.192 177.559 176.300 0.111 0.000 1.093 214 D CA 0.968 55.002 54.000 0.056 0.000 0.837 214 D CB 0.359 41.184 40.800 0.041 0.000 0.948 214 D HN 0.501 nan 8.370 nan 0.000 0.507 215 S N -2.666 113.122 115.700 0.146 0.000 2.596 215 S HA -0.143 4.327 4.470 -0.000 0.000 0.260 215 S C 0.868 175.718 174.600 0.417 0.000 1.282 215 S CA 0.578 58.984 58.200 0.344 0.000 1.357 215 S CB -2.306 61.094 63.200 0.334 0.000 1.674 215 S HN 0.820 nan 8.310 nan 0.000 0.641 216 G N 0.024 108.945 108.800 0.203 0.000 2.476 216 G HA2 0.611 4.571 3.960 -0.000 0.000 0.286 216 G HA3 0.611 4.571 3.960 -0.000 0.000 0.286 216 G C -0.582 174.343 174.900 0.041 0.000 1.177 216 G CA -0.040 45.170 45.100 0.182 0.000 0.870 216 G HN 1.109 nan 8.290 nan 0.000 0.528 217 V N 1.187 121.136 119.914 0.059 0.000 2.327 217 V HA 0.758 4.878 4.120 -0.000 0.000 0.272 217 V C 0.476 176.551 176.094 -0.032 0.000 1.019 217 V CA 0.337 62.601 62.300 -0.061 0.000 0.814 217 V CB 0.135 31.885 31.823 -0.123 0.000 1.040 217 V HN 1.667 nan 8.190 nan 0.000 0.440 218 G N 3.134 111.905 108.800 -0.049 0.000 2.627 218 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.680 218 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.680 218 G C -1.069 173.809 174.900 -0.035 0.000 1.341 218 G CA -0.927 44.148 45.100 -0.042 0.000 0.835 218 G HN 0.575 nan 8.290 nan 0.000 0.643 219 N N 2.352 121.029 118.700 -0.037 0.000 2.411 219 N HA 0.419 5.159 4.740 -0.000 0.000 0.259 219 N C -0.968 174.521 175.510 -0.035 0.000 1.103 219 N CA -1.860 51.166 53.050 -0.040 0.000 0.954 219 N CB 1.662 40.129 38.487 -0.034 0.000 1.085 219 N HN 0.272 nan 8.380 nan 0.000 0.485 220 P HA 0.090 nan 4.420 nan 0.000 0.255 220 P C 0.369 177.654 177.300 -0.024 0.000 1.248 220 P CA 0.370 63.454 63.100 -0.026 0.000 0.807 220 P CB 0.451 32.141 31.700 -0.018 0.000 1.150 221 K N 0.699 121.075 120.400 -0.040 0.000 2.362 221 K HA -0.021 4.299 4.320 -0.000 0.000 0.200 221 K C 1.398 178.002 176.600 0.006 0.000 1.046 221 K CA 0.825 57.092 56.287 -0.033 0.000 0.952 221 K CB 0.008 32.483 32.500 -0.042 0.000 0.753 221 K HN 0.238 nan 8.250 nan 0.000 0.466 222 K N 0.584 121.001 120.400 0.028 0.000 2.410 222 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 222 K C 0.162 176.818 176.600 0.092 0.000 1.023 222 K CA -0.242 56.078 56.287 0.054 0.000 1.149 222 K CB 0.794 33.328 32.500 0.057 0.000 0.859 222 K HN 0.016 nan 8.250 nan 0.000 0.514 223 A N 2.168 125.043 122.820 0.092 0.000 2.483 223 A HA 0.214 4.534 4.320 -0.000 0.000 0.238 223 A C 0.514 178.176 177.584 0.130 0.000 1.070 223 A CA 0.271 52.388 52.037 0.134 0.000 0.770 223 A CB 0.120 19.189 19.000 0.116 0.000 1.008 223 A HN 0.309 nan 8.150 nan 0.000 0.497 224 T N -2.106 112.544 114.554 0.160 0.000 2.894 224 T HA 0.607 4.957 4.350 -0.000 0.000 0.309 224 T C 0.714 175.497 174.700 0.139 0.000 1.208 224 T CA -0.016 62.158 62.100 0.124 0.000 1.016 224 T CB 1.311 70.235 68.868 0.094 0.000 1.192 224 T HN 1.512 nan 8.240 nan 0.000 0.491 225 A N 1.035 123.923 122.820 0.114 0.000 1.908 225 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 225 A C 2.060 179.685 177.584 0.068 0.000 1.181 225 A CA 1.945 54.052 52.037 0.118 0.000 0.627 225 A CB -1.009 18.058 19.000 0.112 0.000 0.818 225 A HN 0.960 nan 8.150 nan 0.000 0.445 226 E N -0.470 119.760 120.200 0.050 0.000 2.110 226 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 226 E C 2.060 178.664 176.600 0.007 0.000 0.988 226 E CA 1.250 57.655 56.400 0.008 0.000 0.804 226 E CB -0.117 29.592 29.700 0.014 0.000 0.745 226 E HN 0.607 nan 8.360 nan 0.000 0.458 227 K N -0.143 120.297 120.400 0.065 0.000 2.097 227 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 227 K C 2.158 178.858 176.600 0.167 0.000 1.049 227 K CA 1.096 57.433 56.287 0.083 0.000 0.933 227 K CB -0.194 32.410 32.500 0.174 0.000 0.717 227 K HN 0.126 nan 8.250 nan 0.000 0.442 228 G N 1.148 110.077 108.800 0.216 0.000 2.404 228 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 228 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 228 G C 1.336 176.178 174.900 -0.097 0.000 1.174 228 G CA 0.755 45.985 45.100 0.217 0.000 0.780 228 G HN 0.376 nan 8.290 nan 0.000 0.537 229 E N 0.287 120.239 120.200 -0.414 0.000 2.058 229 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 229 E C 2.626 179.060 176.600 -0.277 0.000 0.997 229 E CA 0.874 56.832 56.400 -0.737 0.000 0.801 229 E CB -0.104 29.211 29.700 -0.642 0.000 0.746 229 E HN 0.355 nan 8.360 nan 0.000 0.450 230 R N -0.840 119.606 120.500 -0.091 0.000 2.115 230 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 230 R C 2.321 178.694 176.300 0.121 0.000 1.111 230 R CA 1.200 57.322 56.100 0.037 0.000 0.976 230 R CB -0.342 30.011 30.300 0.088 0.000 0.870 230 R HN 0.338 nan 8.270 nan 0.000 0.445 231 Y N 1.400 121.655 120.300 -0.076 0.000 2.220 231 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 231 Y C 2.091 177.905 175.900 -0.145 0.000 1.129 231 Y CA 1.115 59.047 58.100 -0.281 0.000 1.161 231 Y CB -0.270 38.154 38.460 -0.060 0.000 0.997 231 Y HN -0.127 nan 8.280 nan 0.000 0.522 232 V N -1.402 118.425 119.914 -0.144 0.000 3.041 232 V HA -0.070 4.050 4.120 -0.000 0.000 0.260 232 V C 2.214 178.233 176.094 -0.126 0.000 1.105 232 V CA 1.635 63.829 62.300 -0.176 0.000 1.125 232 V CB -0.831 30.955 31.823 -0.062 0.000 0.730 232 V HN 0.237 nan 8.190 nan 0.000 0.479 233 K N 1.677 122.015 120.400 -0.103 0.000 1.991 233 K HA -0.099 4.220 4.320 -0.000 0.000 0.212 233 K C 0.136 176.703 176.600 -0.055 0.000 1.049 233 K CA 2.247 58.499 56.287 -0.059 0.000 0.932 233 K CB -1.115 31.364 32.500 -0.035 0.000 0.717 233 K HN 0.538 nan 8.250 nan 0.000 0.441 234 P HA -0.120 nan 4.420 nan 0.000 0.221 234 P C 1.332 178.582 177.300 -0.084 0.000 1.150 234 P CA 1.251 64.325 63.100 -0.043 0.000 0.800 234 P CB -0.030 31.675 31.700 0.009 0.000 0.787 235 I N -0.387 120.098 120.570 -0.142 0.000 2.142 235 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 235 I C 2.553 178.610 176.117 -0.099 0.000 1.078 235 I CA 1.250 62.476 61.300 -0.123 0.000 1.343 235 I CB -0.929 36.984 38.000 -0.146 0.000 1.046 235 I HN -0.202 nan 8.210 nan 0.000 0.405 236 V N 0.676 120.538 119.914 -0.087 0.000 2.332 236 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 236 V C 2.612 178.623 176.094 -0.139 0.000 1.055 236 V CA 1.993 64.234 62.300 -0.098 0.000 1.038 236 V CB -0.671 31.128 31.823 -0.041 0.000 0.651 236 V HN 0.473 nan 8.190 nan 0.000 0.450 237 E N 0.472 120.611 120.200 -0.101 0.000 2.051 237 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 237 E C 2.316 178.843 176.600 -0.121 0.000 0.991 237 E CA 1.557 57.900 56.400 -0.095 0.000 0.799 237 E CB -0.111 29.556 29.700 -0.055 0.000 0.748 237 E HN 0.558 nan 8.360 nan 0.000 0.449 238 K N 0.084 120.418 120.400 -0.111 0.000 2.057 238 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 238 K C 2.426 178.915 176.600 -0.186 0.000 1.049 238 K CA 1.090 57.310 56.287 -0.112 0.000 0.931 238 K CB -0.111 32.346 32.500 -0.072 0.000 0.714 238 K HN 0.136 nan 8.250 nan 0.000 0.440 239 L N 0.130 121.190 121.223 -0.272 0.000 2.056 239 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 239 L C 2.549 178.841 176.870 -0.964 0.000 1.078 239 L CA 1.073 55.600 54.840 -0.523 0.000 0.749 239 L CB -0.591 41.176 42.059 -0.487 0.000 0.901 239 L HN 0.209 nan 8.230 nan 0.000 0.433 240 A N 0.515 122.914 122.820 -0.701 0.000 1.917 240 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 240 A C 2.390 179.815 177.584 -0.266 0.000 1.182 240 A CA 2.015 53.746 52.037 -0.510 0.000 0.633 240 A CB -1.347 17.515 19.000 -0.230 0.000 0.819 240 A HN 0.469 nan 8.150 nan 0.000 0.448 241 G N -0.440 108.245 108.800 -0.192 0.000 2.418 241 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 241 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 241 G C 1.482 176.359 174.900 -0.039 0.000 1.158 241 G CA 1.161 46.211 45.100 -0.083 0.000 0.771 241 G HN 0.520 nan 8.290 nan 0.000 0.545 242 L N -0.049 121.127 121.223 -0.077 0.000 2.017 242 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 242 L C 2.530 179.512 176.870 0.187 0.000 1.073 242 L CA 1.596 56.455 54.840 0.032 0.000 0.745 242 L CB -0.647 41.429 42.059 0.029 0.000 0.894 242 L HN 0.151 nan 8.230 nan 0.000 0.432 243 F N 0.582 120.524 119.950 -0.013 0.000 2.095 243 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 243 F C 2.554 178.346 175.800 -0.014 0.000 1.104 243 F CA 1.454 59.443 58.000 -0.019 0.000 1.232 243 F CB -1.390 37.596 39.000 -0.024 0.000 0.987 243 F HN 0.252 nan 8.300 nan 0.000 0.475 244 E N 0.067 120.377 120.200 0.184 0.000 2.058 244 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 244 E C 0.939 177.591 176.600 0.086 0.000 0.997 244 E CA 1.178 57.635 56.400 0.095 0.000 0.801 244 E CB -0.195 29.538 29.700 0.056 0.000 0.746 244 E HN 0.464 nan 8.360 nan 0.000 0.450 248 Q N -0.031 119.725 119.800 -0.073 0.000 2.384 248 Q HA 0.219 4.559 4.340 -0.000 0.000 0.207 248 Q C -0.448 175.323 176.000 -0.381 0.000 0.904 248 Q CA 0.348 56.017 55.803 -0.224 0.000 0.933 248 Q CB 0.535 29.102 28.738 -0.285 0.000 1.077 248 Q HN 0.702 nan 8.270 nan 0.000 0.522 249 H N 0.324 119.388 119.070 -0.009 0.000 2.637 249 H HA 0.233 4.789 4.556 -0.000 0.000 0.363 249 H C -0.842 174.477 175.328 -0.014 0.000 1.131 249 H CA -0.768 55.273 56.048 -0.012 0.000 1.183 249 H CB 1.555 31.304 29.762 -0.021 0.000 1.637 249 H HN 0.029 nan 8.280 nan 0.000 0.531 250 D N 1.452 121.924 120.400 0.121 0.000 2.361 250 D HA -0.073 4.567 4.640 -0.000 0.000 0.239 250 D C 1.542 177.876 176.300 0.057 0.000 1.200 250 D CA -0.407 53.641 54.000 0.081 0.000 0.915 250 D CB 1.676 42.529 40.800 0.088 0.000 1.170 250 D HN 0.310 nan 8.370 nan 0.000 0.444 251 L N 1.098 122.339 121.223 0.031 0.000 2.042 251 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 251 L C -0.086 176.613 176.870 -0.285 0.000 1.076 251 L CA 1.836 56.619 54.840 -0.095 0.000 0.749 251 L CB -0.280 41.775 42.059 -0.007 0.000 0.893 251 L HN 0.351 nan 8.230 nan 0.000 0.432 252 Y N -1.082 119.233 120.300 0.025 0.000 2.499 252 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 252 Y C 0.176 176.092 175.900 0.028 0.000 0.987 252 Y CA -0.995 57.116 58.100 0.018 0.000 1.044 252 Y CB 1.591 40.061 38.460 0.016 0.000 1.245 252 Y HN -0.002 nan 8.280 nan 0.000 0.461 253 E N 0.000 120.302 120.200 0.171 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.469 56.400 0.116 0.000 0.976 253 E CB 0.000 29.756 29.700 0.094 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440